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 3dq0_1_A DATA FIRST_RESID 32 DATA SEQUENCE RPWPASLAAL ALDGKLRTDS NATAAASTDF GNITSALPAA VLYPSSTADL DATA SEQUENCE VALLSAANST PGWPYTIAFR GRGHSLMGQA FAPGGVVVNM ASLGDAAAPP DATA SEQUENCE RINVSADGRY VDAGGEQVWI DVLRASLARG VAPRSWTDYL YLTVGGTLSN DATA SEQUENCE AGISGQAFRH GPQISNVLEM DVITGHGEMV TCSKQLNADL FDAVLGGLGQ DATA SEQUENCE FGVITRARIA VEPAPARARW VRLVYTDFAA FSADQERLTA PRXXXXXASF DATA SEQUENCE GPMSYVEGSV FVNQSLATDL ANTGFFTDAD VARIVALAGE RNATTVYSIE DATA SEQUENCE ATLNYDNATA AAAAVDQELA SVLGTLSYVE GFAFQRDVAY AAFLDRVHGE DATA SEQUENCE EVALNKLGLW RVPHPWLNMF VPRSRIADFD RGVFKGILQG TDIVGPLIVY DATA SEQUENCE PLNKSMWDDG MSAATPSEDV FYAVSLLFSS VAPNDLARLQ EQNRRILRFC DATA SEQUENCE DLAGIQYKTY LARHTDRSDW VRHFGAAKWN RFVEMKNKYD PKRLLSPGQD DATA SEQUENCE IFN 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 32 R HA 0.000 nan 4.340 nan 0.000 0.208 32 R C 0.000 176.472 176.300 0.287 0.000 0.893 32 R CA 0.000 56.203 56.100 0.171 0.000 0.921 32 R CB 0.000 30.389 30.300 0.149 0.000 0.687 33 P HA 0.098 nan 4.420 nan 0.000 0.271 33 P C -0.583 176.960 177.300 0.406 0.000 1.216 33 P CA 0.070 63.349 63.100 0.297 0.000 0.776 33 P CB 0.324 32.132 31.700 0.180 0.000 0.881 34 W N 2.841 124.196 121.300 0.093 0.000 2.438 34 W HA 0.382 5.036 4.660 -0.010 0.000 0.324 34 W C -1.831 174.741 176.519 0.089 0.000 1.119 34 W CA -1.812 55.601 57.345 0.114 0.000 1.221 34 W CB -0.799 28.719 29.460 0.097 0.000 1.253 34 W HN 0.331 nan 8.180 nan 0.000 0.555 35 P HA 0.193 nan 4.420 nan 0.000 0.272 35 P C 0.530 177.948 177.300 0.196 0.000 1.230 35 P CA -0.090 63.115 63.100 0.174 0.000 0.788 35 P CB 0.755 32.514 31.700 0.099 0.000 0.949 36 A N 1.650 124.551 122.820 0.134 0.000 1.908 36 A HA -0.206 4.110 4.320 -0.007 0.000 0.218 36 A C 2.123 179.779 177.584 0.120 0.000 1.181 36 A CA 2.354 54.460 52.037 0.115 0.000 0.627 36 A CB -1.687 17.358 19.000 0.076 0.000 0.818 36 A HN 0.641 nan 8.150 nan 0.000 0.445 37 S N -0.682 115.079 115.700 0.101 0.000 2.423 37 S HA -0.068 4.398 4.470 -0.007 0.000 0.231 37 S C 1.784 176.459 174.600 0.124 0.000 1.014 37 S CA 1.274 59.528 58.200 0.090 0.000 0.965 37 S CB -0.468 62.766 63.200 0.057 0.000 0.785 37 S HN 0.387 nan 8.310 nan 0.000 0.495 38 L N 1.835 123.156 121.223 0.163 0.000 2.072 38 L HA 0.295 4.631 4.340 -0.007 0.000 0.205 38 L C 2.646 179.764 176.870 0.414 0.000 1.079 38 L CA 1.504 56.478 54.840 0.224 0.000 0.752 38 L CB -1.007 41.146 42.059 0.157 0.000 0.906 38 L HN 0.327 nan 8.230 nan 0.000 0.436 39 A N -0.521 122.566 122.820 0.445 0.000 1.930 39 A HA -0.057 4.259 4.320 -0.007 0.000 0.217 39 A C 2.422 180.106 177.584 0.167 0.000 1.175 39 A CA 1.440 53.677 52.037 0.333 0.000 0.627 39 A CB -1.044 18.062 19.000 0.177 0.000 0.815 39 A HN 0.522 nan 8.150 nan 0.000 0.443 40 A N -0.113 122.792 122.820 0.143 0.000 1.978 40 A HA -0.049 4.267 4.320 -0.007 0.000 0.220 40 A C 2.105 179.751 177.584 0.103 0.000 1.170 40 A CA 1.468 53.562 52.037 0.095 0.000 0.636 40 A CB -0.567 18.481 19.000 0.080 0.000 0.810 40 A HN 0.498 nan 8.150 nan 0.000 0.448 41 L N -1.051 120.258 121.223 0.143 0.000 2.056 41 L HA -0.154 4.182 4.340 -0.007 0.000 0.207 41 L C 3.059 180.016 176.870 0.145 0.000 1.078 41 L CA 1.026 55.951 54.840 0.141 0.000 0.749 41 L CB -0.577 41.576 42.059 0.157 0.000 0.901 41 L HN 0.414 nan 8.230 nan 0.000 0.433 42 A N -0.144 122.782 122.820 0.176 0.000 1.930 42 A HA -0.174 4.142 4.320 -0.007 0.000 0.217 42 A C 2.204 179.819 177.584 0.052 0.000 1.175 42 A CA 1.302 53.414 52.037 0.124 0.000 0.627 42 A CB -0.559 18.497 19.000 0.094 0.000 0.815 42 A HN 0.280 nan 8.150 nan 0.000 0.443 43 L N 0.018 121.263 121.223 0.038 0.000 2.056 43 L HA -0.105 4.231 4.340 -0.007 0.000 0.207 43 L C 0.914 177.799 176.870 0.024 0.000 1.078 43 L CA 1.964 56.813 54.840 0.014 0.000 0.749 43 L CB -0.444 41.621 42.059 0.010 0.000 0.901 43 L HN 0.290 nan 8.230 nan 0.000 0.433 44 D N -0.273 120.153 120.400 0.042 0.000 2.352 44 D HA 0.138 4.774 4.640 -0.007 0.000 0.232 44 D C 1.542 177.865 176.300 0.039 0.000 1.055 44 D CA 0.906 54.929 54.000 0.039 0.000 0.891 44 D CB -0.103 40.726 40.800 0.047 0.000 0.897 44 D HN 0.441 nan 8.370 nan 0.000 0.529 45 G N 1.183 110.009 108.800 0.044 0.000 2.143 45 G HA2 -0.383 3.573 3.960 -0.007 0.000 0.248 45 G HA3 -0.383 3.573 3.960 -0.007 0.000 0.248 45 G C 1.156 176.095 174.900 0.066 0.000 0.991 45 G CA 0.559 45.681 45.100 0.038 0.000 0.689 45 G HN 0.367 nan 8.290 nan 0.000 0.522 46 K N -1.292 119.174 120.400 0.110 0.000 2.242 46 K HA 0.278 4.593 4.320 -0.007 0.000 0.200 46 K C 0.801 177.547 176.600 0.243 0.000 1.050 46 K CA 0.198 56.592 56.287 0.178 0.000 0.981 46 K CB 0.249 32.840 32.500 0.152 0.000 0.795 46 K HN 0.236 nan 8.250 nan 0.000 0.477 47 L N 2.556 123.892 121.223 0.187 0.000 2.268 47 L HA 0.224 4.560 4.340 -0.007 0.000 0.289 47 L C -0.469 176.502 176.870 0.169 0.000 1.064 47 L CA 0.375 55.323 54.840 0.181 0.000 0.824 47 L CB 0.570 42.746 42.059 0.196 0.000 1.202 47 L HN 0.051 nan 8.230 nan 0.000 0.433 48 R N 1.731 122.351 120.500 0.201 0.000 2.514 48 R HA 0.451 4.787 4.340 -0.007 0.000 0.301 48 R C 0.677 177.049 176.300 0.119 0.000 0.962 48 R CA -0.193 56.009 56.100 0.170 0.000 0.882 48 R CB 1.543 31.991 30.300 0.247 0.000 1.143 48 R HN 0.625 nan 8.270 nan 0.000 0.452 49 T N -3.262 111.341 114.554 0.081 0.000 3.040 49 T HA 0.013 4.359 4.350 -0.007 0.000 0.266 49 T C 0.413 175.140 174.700 0.045 0.000 1.005 49 T CA -0.579 61.553 62.100 0.054 0.000 0.906 49 T CB -0.066 68.828 68.868 0.044 0.000 1.082 49 T HN 0.617 nan 8.240 nan 0.000 0.531 50 D N 2.365 122.796 120.400 0.051 0.000 2.378 50 D HA 0.006 4.642 4.640 -0.007 0.000 0.238 50 D C 1.374 177.697 176.300 0.038 0.000 1.180 50 D CA 0.346 54.369 54.000 0.038 0.000 0.895 50 D CB 1.294 42.114 40.800 0.034 0.000 1.192 50 D HN 0.281 nan 8.370 nan 0.000 0.438 51 S N 1.497 117.213 115.700 0.026 0.000 2.399 51 S HA -0.224 4.242 4.470 -0.007 0.000 0.231 51 S C 1.329 175.945 174.600 0.027 0.000 1.022 51 S CA 0.799 59.011 58.200 0.020 0.000 0.983 51 S CB -0.330 62.877 63.200 0.012 0.000 0.803 51 S HN 0.447 nan 8.310 nan 0.000 0.480 52 N N 2.717 121.438 118.700 0.035 0.000 2.106 52 N HA 0.138 4.874 4.740 -0.007 0.000 0.188 52 N C 2.036 177.590 175.510 0.073 0.000 1.029 52 N CA 1.611 54.688 53.050 0.045 0.000 0.848 52 N CB -1.055 37.455 38.487 0.038 0.000 1.007 52 N HN 0.567 nan 8.380 nan 0.000 0.423 53 A N 0.292 123.172 122.820 0.100 0.000 1.858 53 A HA -0.176 4.140 4.320 -0.007 0.000 0.216 53 A C 2.352 180.002 177.584 0.110 0.000 1.190 53 A CA 2.595 54.736 52.037 0.173 0.000 0.617 53 A CB -1.408 17.738 19.000 0.243 0.000 0.827 53 A HN 0.529 nan 8.150 nan 0.000 0.443 54 T N -2.218 112.373 114.554 0.062 0.000 2.821 54 T HA 0.119 4.464 4.350 -0.007 0.000 0.267 54 T C 1.913 176.608 174.700 -0.009 0.000 1.046 54 T CA 1.598 63.708 62.100 0.018 0.000 1.139 54 T CB -0.524 68.346 68.868 0.005 0.000 0.871 54 T HN 0.565 nan 8.240 nan 0.000 0.454 55 A N 1.778 124.600 122.820 0.003 0.000 1.930 55 A HA 0.436 4.752 4.320 -0.007 0.000 0.217 55 A C 2.790 180.373 177.584 -0.002 0.000 1.175 55 A CA 1.568 53.597 52.037 -0.014 0.000 0.627 55 A CB -1.295 17.704 19.000 -0.001 0.000 0.815 55 A HN 0.731 nan 8.150 nan 0.000 0.443 56 A N -0.365 122.478 122.820 0.038 0.000 1.969 56 A HA 0.268 4.584 4.320 -0.007 0.000 0.218 56 A C 2.100 179.724 177.584 0.067 0.000 1.169 56 A CA 1.626 53.704 52.037 0.068 0.000 0.635 56 A CB -0.613 18.451 19.000 0.107 0.000 0.810 56 A HN 1.078 nan 8.150 nan 0.000 0.445 57 A N -0.085 122.759 122.820 0.039 0.000 2.370 57 A HA 0.350 4.666 4.320 -0.007 0.000 0.238 57 A C 1.720 179.280 177.584 -0.040 0.000 1.289 57 A CA 0.965 53.026 52.037 0.040 0.000 0.885 57 A CB -0.515 18.494 19.000 0.016 0.000 0.961 57 A HN 0.822 nan 8.150 nan 0.000 0.499 58 S N -1.134 114.480 115.700 -0.144 0.000 2.540 58 S HA 0.147 4.613 4.470 -0.007 0.000 0.222 58 S C 0.710 174.950 174.600 -0.600 0.000 1.008 58 S CA 0.564 58.493 58.200 -0.452 0.000 0.939 58 S CB -0.314 62.710 63.200 -0.294 0.000 0.865 58 S HN 0.580 nan 8.310 nan 0.000 0.499 59 T N 0.474 114.960 114.554 -0.114 0.000 2.916 59 T HA 0.737 5.083 4.350 -0.007 0.000 0.292 59 T C -1.370 173.564 174.700 0.390 0.000 1.064 59 T CA -0.558 61.620 62.100 0.130 0.000 1.011 59 T CB 2.055 70.957 68.868 0.057 0.000 1.152 59 T HN 0.311 nan 8.240 nan 0.000 0.510 60 D N -0.202 120.402 120.400 0.341 0.000 2.732 60 D HA 0.319 4.954 4.640 -0.007 0.000 0.292 60 D C 0.485 176.816 176.300 0.052 0.000 1.135 60 D CA -1.295 52.814 54.000 0.182 0.000 1.071 60 D CB 0.159 40.992 40.800 0.055 0.000 1.457 60 D HN 0.384 nan 8.370 nan 0.000 0.547 61 F N 0.675 120.516 119.950 -0.181 0.000 2.216 61 F HA 0.096 4.618 4.527 -0.008 0.000 0.300 61 F C 2.096 177.738 175.800 -0.263 0.000 1.085 61 F CA 2.223 60.016 58.000 -0.345 0.000 1.326 61 F CB -0.381 38.209 39.000 -0.684 0.000 1.027 61 F HN 0.454 nan 8.300 nan 0.000 0.497 62 G N -0.018 108.640 108.800 -0.237 0.000 2.469 62 G HA2 -0.385 3.571 3.960 -0.007 0.000 0.219 62 G HA3 -0.385 3.571 3.960 -0.007 0.000 0.219 62 G C 0.960 175.679 174.900 -0.302 0.000 1.150 62 G CA 0.987 45.912 45.100 -0.291 0.000 0.763 62 G HN 0.647 nan 8.290 nan 0.000 0.561 63 N N -1.182 117.398 118.700 -0.199 0.000 2.725 63 N HA -0.177 4.559 4.740 -0.007 0.000 0.249 63 N C 0.887 176.316 175.510 -0.135 0.000 1.103 63 N CA 0.652 53.601 53.050 -0.169 0.000 0.707 63 N CB -0.742 37.579 38.487 -0.276 0.000 1.043 63 N HN 0.470 nan 8.380 nan 0.000 0.553 64 I N -1.537 118.983 120.570 -0.084 0.000 3.971 64 I HA 0.060 4.226 4.170 -0.007 0.000 0.303 64 I C 1.020 177.134 176.117 -0.004 0.000 1.233 64 I CA 0.510 61.773 61.300 -0.063 0.000 1.346 64 I CB 1.012 38.966 38.000 -0.077 0.000 1.273 64 I HN 0.170 nan 8.210 nan 0.000 0.448 65 T N 0.253 114.842 114.554 0.057 0.000 2.908 65 T HA 0.624 4.969 4.350 -0.007 0.000 0.290 65 T C -0.725 174.130 174.700 0.257 0.000 1.034 65 T CA -0.429 61.751 62.100 0.133 0.000 1.010 65 T CB 1.367 70.325 68.868 0.149 0.000 1.068 65 T HN 0.222 nan 8.240 nan 0.000 0.481 66 S N 1.375 117.158 115.700 0.138 0.000 2.564 66 S HA 0.888 5.354 4.470 -0.007 0.000 0.274 66 S C -1.236 173.215 174.600 -0.247 0.000 1.124 66 S CA -0.703 57.421 58.200 -0.126 0.000 0.869 66 S CB 1.657 64.766 63.200 -0.152 0.000 1.105 66 S HN 1.338 nan 8.310 nan 0.000 0.472 67 A N 2.056 124.490 122.820 -0.643 0.000 2.480 67 A HA 0.609 4.925 4.320 -0.007 0.000 0.289 67 A C -1.091 176.262 177.584 -0.386 0.000 1.044 67 A CA -0.675 51.144 52.037 -0.364 0.000 0.761 67 A CB 0.706 19.628 19.000 -0.130 0.000 1.289 67 A HN 0.878 nan 8.150 nan 0.000 0.401 68 L N 4.479 125.579 121.223 -0.204 0.000 2.367 68 L HA 0.384 4.719 4.340 -0.007 0.000 0.275 68 L C -1.710 175.110 176.870 -0.084 0.000 1.129 68 L CA -1.434 53.320 54.840 -0.142 0.000 0.839 68 L CB 1.050 43.057 42.059 -0.086 0.000 1.133 68 L HN 0.521 nan 8.230 nan 0.000 0.453 69 P HA 0.165 nan 4.420 nan 0.000 0.278 69 P C -0.131 177.164 177.300 -0.008 0.000 1.266 69 P CA -0.532 62.555 63.100 -0.022 0.000 0.807 69 P CB 1.324 33.010 31.700 -0.023 0.000 1.094 70 A N 0.652 123.478 122.820 0.010 0.000 1.930 70 A HA 0.380 4.696 4.320 -0.007 0.000 0.215 70 A C 1.099 178.666 177.584 -0.029 0.000 1.176 70 A CA 1.620 53.661 52.037 0.006 0.000 0.632 70 A CB -0.788 18.238 19.000 0.043 0.000 0.819 70 A HN 0.763 nan 8.150 nan 0.000 0.445 71 A N -1.675 121.112 122.820 -0.054 0.000 2.572 71 A HA 0.600 4.916 4.320 -0.007 0.000 0.295 71 A C -1.268 176.295 177.584 -0.036 0.000 1.072 71 A CA -0.383 51.631 52.037 -0.039 0.000 0.691 71 A CB 1.220 20.174 19.000 -0.076 0.000 1.291 71 A HN 0.448 nan 8.150 nan 0.000 0.404 72 V N 1.574 121.480 119.914 -0.013 0.000 2.448 72 V HA 0.514 4.630 4.120 -0.007 0.000 0.295 72 V C -0.608 175.410 176.094 -0.127 0.000 1.025 72 V CA -0.474 61.759 62.300 -0.112 0.000 0.859 72 V CB 1.304 33.027 31.823 -0.167 0.000 0.988 72 V HN 0.838 nan 8.190 nan 0.000 0.431 73 L N 5.770 126.890 121.223 -0.172 0.000 2.275 73 L HA 0.529 4.865 4.340 -0.007 0.000 0.288 73 L C -1.075 175.661 176.870 -0.224 0.000 1.046 73 L CA 0.171 54.966 54.840 -0.076 0.000 0.805 73 L CB 0.751 42.813 42.059 0.005 0.000 1.193 73 L HN 0.586 nan 8.230 nan 0.000 0.426 74 Y N 6.435 126.773 120.300 0.064 0.000 2.854 74 Y HA 0.418 4.973 4.550 0.009 0.000 0.330 74 Y C -2.036 173.898 175.900 0.056 0.000 1.037 74 Y CA -2.401 55.735 58.100 0.061 0.000 1.263 74 Y CB 0.221 38.713 38.460 0.054 0.000 1.120 74 Y HN 0.528 nan 8.280 nan 0.000 0.532 75 P HA 0.063 nan 4.420 nan 0.000 0.276 75 P C 0.411 177.770 177.300 0.099 0.000 1.230 75 P CA -0.131 63.032 63.100 0.105 0.000 0.776 75 P CB 1.888 33.632 31.700 0.073 0.000 0.888 76 S N 0.878 116.626 115.700 0.080 0.000 2.517 76 S HA 0.159 4.625 4.470 -0.007 0.000 0.214 76 S C 0.735 175.360 174.600 0.041 0.000 0.991 76 S CA 0.148 58.385 58.200 0.061 0.000 0.906 76 S CB -0.380 62.852 63.200 0.054 0.000 0.789 76 S HN 0.681 nan 8.310 nan 0.000 0.513 77 S N 0.262 115.985 115.700 0.038 0.000 2.656 77 S HA 0.455 4.921 4.470 -0.007 0.000 0.273 77 S C 0.673 175.283 174.600 0.017 0.000 1.168 77 S CA 0.027 58.240 58.200 0.022 0.000 0.817 77 S CB 0.739 63.950 63.200 0.019 0.000 1.146 77 S HN 0.292 nan 8.310 nan 0.000 0.475 78 T N -1.569 112.986 114.554 0.002 0.000 2.995 78 T HA 0.100 4.446 4.350 -0.007 0.000 0.269 78 T C 1.972 176.671 174.700 -0.002 0.000 1.091 78 T CA 1.140 63.235 62.100 -0.009 0.000 1.128 78 T CB -0.859 67.994 68.868 -0.024 0.000 0.891 78 T HN 1.089 nan 8.240 nan 0.000 0.492 79 A N 2.441 125.264 122.820 0.005 0.000 1.940 79 A HA -0.129 4.187 4.320 -0.007 0.000 0.219 79 A C 2.137 179.732 177.584 0.018 0.000 1.176 79 A CA 1.772 53.815 52.037 0.010 0.000 0.631 79 A CB -0.804 18.204 19.000 0.013 0.000 0.814 79 A HN 0.496 nan 8.150 nan 0.000 0.446 80 D N -0.005 120.412 120.400 0.029 0.000 2.178 80 D HA -0.111 4.525 4.640 -0.007 0.000 0.201 80 D C 1.874 178.197 176.300 0.039 0.000 0.980 80 D CA 0.930 54.956 54.000 0.043 0.000 0.842 80 D CB -0.308 40.527 40.800 0.058 0.000 0.948 80 D HN 0.480 nan 8.370 nan 0.000 0.472 81 L N 0.115 121.356 121.223 0.031 0.000 2.072 81 L HA -0.111 4.225 4.340 -0.007 0.000 0.205 81 L C 2.523 179.400 176.870 0.012 0.000 1.079 81 L CA 0.448 55.308 54.840 0.033 0.000 0.752 81 L CB -0.286 41.780 42.059 0.012 0.000 0.906 81 L HN -0.076 nan 8.230 nan 0.000 0.436 82 V N 0.295 120.208 119.914 -0.002 0.000 2.282 82 V HA -0.369 3.746 4.120 -0.007 0.000 0.249 82 V C 2.791 178.874 176.094 -0.019 0.000 1.057 82 V CA 1.979 64.272 62.300 -0.012 0.000 1.032 82 V CB -0.979 30.838 31.823 -0.009 0.000 0.645 82 V HN 0.512 nan 8.190 nan 0.000 0.447 83 A N -0.233 122.584 122.820 -0.005 0.000 1.873 83 A HA -0.268 4.048 4.320 -0.007 0.000 0.218 83 A C 2.205 179.764 177.584 -0.041 0.000 1.193 83 A CA 2.475 54.508 52.037 -0.006 0.000 0.629 83 A CB -0.718 18.297 19.000 0.027 0.000 0.826 83 A HN 0.485 nan 8.150 nan 0.000 0.447 84 L N -0.569 120.636 121.223 -0.030 0.000 2.017 84 L HA -0.098 4.238 4.340 -0.007 0.000 0.208 84 L C 2.286 179.038 176.870 -0.198 0.000 1.073 84 L CA 1.863 56.661 54.840 -0.071 0.000 0.745 84 L CB -0.357 41.709 42.059 0.011 0.000 0.894 84 L HN 0.392 nan 8.230 nan 0.000 0.432 85 L N -1.351 119.796 121.223 -0.126 0.000 2.240 85 L HA -0.077 4.259 4.340 -0.007 0.000 0.211 85 L C 2.399 179.146 176.870 -0.206 0.000 1.106 85 L CA 0.843 55.586 54.840 -0.162 0.000 0.793 85 L CB -0.468 41.565 42.059 -0.043 0.000 0.927 85 L HN 0.195 nan 8.230 nan 0.000 0.446 86 S N 0.124 115.734 115.700 -0.151 0.000 2.355 86 S HA -0.138 4.328 4.470 -0.007 0.000 0.222 86 S C 2.267 176.743 174.600 -0.207 0.000 1.031 86 S CA 1.133 59.255 58.200 -0.130 0.000 0.993 86 S CB -0.295 62.864 63.200 -0.069 0.000 0.859 86 S HN 0.480 nan 8.310 nan 0.000 0.453 87 A N 1.985 124.646 122.820 -0.266 0.000 1.865 87 A HA -0.005 4.311 4.320 -0.007 0.000 0.217 87 A C 2.405 179.574 177.584 -0.692 0.000 1.191 87 A CA 1.940 53.767 52.037 -0.349 0.000 0.623 87 A CB -1.340 17.477 19.000 -0.305 0.000 0.826 87 A HN 0.526 nan 8.150 nan 0.000 0.444 88 A N -0.175 121.938 122.820 -1.178 0.000 1.892 88 A HA -0.276 4.040 4.320 -0.007 0.000 0.218 88 A C 2.083 179.206 177.584 -0.770 0.000 1.188 88 A CA 1.978 52.968 52.037 -1.746 0.000 0.631 88 A CB -0.845 17.326 19.000 -1.382 0.000 0.822 88 A HN 0.717 nan 8.150 nan 0.000 0.447 89 N N -0.567 117.868 118.700 -0.442 0.000 2.270 89 N HA -0.134 4.602 4.740 -0.007 0.000 0.181 89 N C 1.877 177.311 175.510 -0.126 0.000 1.016 89 N CA 1.562 54.478 53.050 -0.223 0.000 0.870 89 N CB 0.012 38.420 38.487 -0.132 0.000 0.979 89 N HN 0.607 nan 8.380 nan 0.000 0.431 90 S N -0.936 114.687 115.700 -0.128 0.000 2.458 90 S HA 0.042 4.508 4.470 -0.007 0.000 0.223 90 S C 0.772 175.364 174.600 -0.013 0.000 1.019 90 S CA 0.031 58.200 58.200 -0.051 0.000 0.937 90 S CB -0.172 63.004 63.200 -0.040 0.000 0.788 90 S HN 0.012 nan 8.310 nan 0.000 0.511 91 T N 5.344 119.890 114.554 -0.012 0.000 2.738 91 T HA 0.380 4.726 4.350 -0.007 0.000 0.293 91 T C -2.764 172.015 174.700 0.132 0.000 0.913 91 T CA -0.952 61.212 62.100 0.107 0.000 1.103 91 T CB 0.814 69.846 68.868 0.274 0.000 0.880 91 T HN 0.249 nan 8.240 nan 0.000 0.526 92 P HA 0.330 nan 4.420 nan 0.000 0.276 92 P C 0.980 178.335 177.300 0.092 0.000 1.235 92 P CA 0.215 63.363 63.100 0.080 0.000 0.772 92 P CB 0.624 32.356 31.700 0.054 0.000 0.871 93 G N 2.124 110.974 108.800 0.083 0.000 2.143 93 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.249 93 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.249 93 G C -0.060 174.874 174.900 0.057 0.000 0.981 93 G CA -0.529 44.602 45.100 0.051 0.000 0.665 93 G HN 0.641 nan 8.290 nan 0.000 0.528 94 W N 2.239 123.500 121.300 -0.065 0.000 2.520 94 W HA 0.269 4.922 4.660 -0.012 0.000 0.337 94 W C -1.050 175.385 176.519 -0.140 0.000 1.406 94 W CA -0.214 57.083 57.345 -0.080 0.000 1.318 94 W CB 0.594 30.029 29.460 -0.042 0.000 1.338 94 W HN 0.246 nan 8.180 nan 0.000 0.570 95 P HA 0.022 nan 4.420 nan 0.000 0.261 95 P C -0.857 176.028 177.300 -0.692 0.000 1.268 95 P CA 0.488 63.203 63.100 -0.640 0.000 0.833 95 P CB 0.181 31.405 31.700 -0.793 0.000 1.231 96 Y N 1.479 121.401 120.300 -0.629 0.000 2.367 96 Y HA 0.290 4.842 4.550 0.002 0.000 0.342 96 Y C 1.469 177.428 175.900 0.100 0.000 0.979 96 Y CA -0.699 57.220 58.100 -0.301 0.000 1.161 96 Y CB 0.319 38.495 38.460 -0.474 0.000 1.155 96 Y HN -0.180 nan 8.280 nan 0.000 0.503 97 T N 1.450 116.104 114.554 0.167 0.000 2.899 97 T HA 0.637 4.983 4.350 -0.007 0.000 0.295 97 T C -0.256 174.499 174.700 0.093 0.000 1.033 97 T CA -0.510 61.666 62.100 0.126 0.000 1.084 97 T CB 0.734 69.638 68.868 0.060 0.000 0.979 97 T HN 0.474 nan 8.240 nan 0.000 0.532 98 I N 1.512 122.074 120.570 -0.014 0.000 2.466 98 I HA 0.604 4.770 4.170 -0.007 0.000 0.289 98 I C 0.085 175.930 176.117 -0.454 0.000 1.026 98 I CA -1.108 60.088 61.300 -0.174 0.000 1.078 98 I CB 1.761 39.672 38.000 -0.147 0.000 1.249 98 I HN 0.943 nan 8.210 nan 0.000 0.429 99 A N 5.727 128.276 122.820 -0.452 0.000 2.356 99 A HA 0.876 5.192 4.320 -0.007 0.000 0.323 99 A C -1.223 175.994 177.584 -0.612 0.000 1.119 99 A CA -0.379 51.352 52.037 -0.510 0.000 0.790 99 A CB 0.769 19.681 19.000 -0.147 0.000 1.273 99 A HN 0.511 nan 8.150 nan 0.000 0.452 100 F N 1.013 120.985 119.950 0.037 0.000 2.307 100 F HA 0.436 4.958 4.527 -0.009 0.000 0.369 100 F C 0.718 176.541 175.800 0.037 0.000 1.076 100 F CA -0.430 57.586 58.000 0.026 0.000 1.149 100 F CB 0.973 39.984 39.000 0.018 0.000 1.410 100 F HN 0.620 nan 8.300 nan 0.000 0.481 101 R N 1.536 122.128 120.500 0.153 0.000 2.351 101 R HA 0.349 4.685 4.340 -0.007 0.000 0.318 101 R C 1.037 177.415 176.300 0.131 0.000 1.055 101 R CA 0.213 56.392 56.100 0.131 0.000 0.968 101 R CB 0.537 30.903 30.300 0.109 0.000 0.974 101 R HN 0.857 nan 8.270 nan 0.000 0.439 102 G N 3.155 112.034 108.800 0.131 0.000 2.648 102 G HA2 -0.075 3.881 3.960 -0.007 0.000 0.217 102 G HA3 -0.075 3.881 3.960 -0.007 0.000 0.217 102 G C 0.661 175.626 174.900 0.109 0.000 1.386 102 G CA 0.032 45.193 45.100 0.102 0.000 0.920 102 G HN 0.480 nan 8.290 nan 0.000 0.540 103 R N 0.114 120.707 120.500 0.155 0.000 2.535 103 R HA 0.249 4.585 4.340 -0.007 0.000 0.323 103 R C 1.147 177.631 176.300 0.305 0.000 0.979 103 R CA 0.136 56.380 56.100 0.241 0.000 1.120 103 R CB 0.281 30.732 30.300 0.252 0.000 1.306 103 R HN 0.680 nan 8.270 nan 0.000 0.540 104 G N 1.408 110.345 108.800 0.229 0.000 2.273 104 G HA2 -0.305 3.651 3.960 -0.007 0.000 0.280 104 G HA3 -0.305 3.651 3.960 -0.007 0.000 0.280 104 G C 0.518 175.517 174.900 0.164 0.000 1.047 104 G CA 0.394 45.605 45.100 0.185 0.000 0.869 104 G HN 0.476 nan 8.290 nan 0.000 0.502 105 H N 0.006 119.148 119.070 0.119 0.000 2.547 105 H HA 0.153 4.705 4.556 -0.007 0.000 0.266 105 H C 1.588 176.916 175.328 -0.001 0.000 0.988 105 H CA 0.805 56.875 56.048 0.038 0.000 1.147 105 H CB 0.316 30.060 29.762 -0.030 0.000 1.365 105 H HN 0.463 nan 8.280 nan 0.000 0.589 106 S N 0.379 116.119 115.700 0.067 0.000 2.550 106 S HA -0.052 4.414 4.470 -0.007 0.000 0.285 106 S C 1.650 176.223 174.600 -0.045 0.000 1.326 106 S CA -0.099 58.088 58.200 -0.020 0.000 1.037 106 S CB 0.751 63.887 63.200 -0.108 0.000 0.838 106 S HN 0.323 nan 8.310 nan 0.000 0.519 107 L N 1.148 122.328 121.223 -0.072 0.000 2.470 107 L HA 0.248 4.584 4.340 -0.007 0.000 0.219 107 L C 0.834 177.635 176.870 -0.115 0.000 1.071 107 L CA 0.631 55.415 54.840 -0.093 0.000 0.850 107 L CB 0.033 42.052 42.059 -0.068 0.000 1.040 107 L HN 0.500 nan 8.230 nan 0.000 0.475 108 M N -0.106 119.414 119.600 -0.133 0.000 3.404 108 M HA 0.345 4.821 4.480 -0.007 0.000 0.398 108 M C 0.699 176.878 176.300 -0.202 0.000 1.599 108 M CA 0.056 55.282 55.300 -0.123 0.000 0.696 108 M CB 0.440 32.992 32.600 -0.081 0.000 1.427 108 M HN 0.214 nan 8.290 nan 0.000 0.502 109 G N 0.866 109.391 108.800 -0.458 0.000 2.148 109 G HA2 -0.321 3.635 3.960 -0.007 0.000 0.254 109 G HA3 -0.321 3.635 3.960 -0.007 0.000 0.254 109 G C 0.717 175.192 174.900 -0.708 0.000 0.981 109 G CA 0.713 45.200 45.100 -1.021 0.000 0.670 109 G HN 0.474 nan 8.290 nan 0.000 0.528 110 Q N -0.236 119.335 119.800 -0.382 0.000 2.297 110 Q HA 0.320 4.656 4.340 -0.007 0.000 0.208 110 Q C 2.558 178.467 176.000 -0.151 0.000 0.981 110 Q CA 1.826 57.526 55.803 -0.172 0.000 0.876 110 Q CB -0.081 28.616 28.738 -0.067 0.000 0.921 110 Q HN 1.016 nan 8.270 nan 0.000 0.446 111 A N -0.680 121.984 122.820 -0.260 0.000 2.460 111 A HA 0.241 4.557 4.320 -0.007 0.000 0.258 111 A C -0.520 177.107 177.584 0.071 0.000 1.300 111 A CA -0.363 51.626 52.037 -0.080 0.000 0.913 111 A CB 0.165 19.160 19.000 -0.008 0.000 1.031 111 A HN 0.075 nan 8.150 nan 0.000 0.512 112 F N -0.410 119.543 119.950 0.005 0.000 2.378 112 F HA 0.631 5.154 4.527 -0.006 0.000 0.325 112 F C 0.691 176.477 175.800 -0.023 0.000 1.097 112 F CA -1.839 56.157 58.000 -0.006 0.000 1.079 112 F CB 1.397 40.400 39.000 0.004 0.000 1.240 112 F HN 0.062 nan 8.300 nan 0.000 0.519 113 A N 2.937 125.865 122.820 0.180 0.000 2.893 113 A HA 0.599 4.915 4.320 -0.007 0.000 0.333 113 A C -2.757 174.867 177.584 0.068 0.000 1.152 113 A CA -1.624 50.464 52.037 0.084 0.000 0.782 113 A CB -0.113 18.901 19.000 0.023 0.000 1.108 113 A HN 0.372 nan 8.150 nan 0.000 0.469 114 P HA 0.184 nan 4.420 nan 0.000 0.258 114 P C 1.181 178.500 177.300 0.032 0.000 1.187 114 P CA 1.998 65.122 63.100 0.038 0.000 0.767 114 P CB 0.566 32.298 31.700 0.054 0.000 0.770 115 G N 2.624 111.439 108.800 0.024 0.000 2.233 115 G HA2 -0.163 3.793 3.960 -0.007 0.000 0.270 115 G HA3 -0.163 3.793 3.960 -0.007 0.000 0.270 115 G C 0.581 175.553 174.900 0.120 0.000 1.011 115 G CA 0.157 45.285 45.100 0.048 0.000 0.762 115 G HN 0.842 nan 8.290 nan 0.000 0.511 116 G N -2.073 106.789 108.800 0.104 0.000 3.212 116 G HA2 0.723 4.679 3.960 -0.007 0.000 0.188 116 G HA3 0.723 4.679 3.960 -0.007 0.000 0.188 116 G C -0.734 174.193 174.900 0.046 0.000 1.254 116 G CA 0.037 45.228 45.100 0.153 0.000 0.957 116 G HN 0.890 nan 8.290 nan 0.000 0.596 117 V N 0.523 120.454 119.914 0.028 0.000 2.384 117 V HA 0.466 4.582 4.120 -0.007 0.000 0.287 117 V C -0.311 175.757 176.094 -0.044 0.000 1.020 117 V CA -0.613 61.670 62.300 -0.028 0.000 0.850 117 V CB 1.341 33.155 31.823 -0.014 0.000 0.987 117 V HN 0.403 nan 8.190 nan 0.000 0.436 118 V N 5.771 125.652 119.914 -0.054 0.000 2.407 118 V HA 0.309 4.425 4.120 -0.007 0.000 0.278 118 V C 0.124 176.165 176.094 -0.088 0.000 1.037 118 V CA -0.528 61.733 62.300 -0.065 0.000 0.900 118 V CB 1.814 33.621 31.823 -0.026 0.000 0.983 118 V HN 0.633 nan 8.190 nan 0.000 0.459 119 V N 5.215 125.096 119.914 -0.055 0.000 2.408 119 V HA 0.152 4.268 4.120 -0.007 0.000 0.267 119 V C 0.937 177.017 176.094 -0.023 0.000 1.047 119 V CA -0.370 61.929 62.300 -0.002 0.000 0.937 119 V CB 0.866 32.803 31.823 0.190 0.000 0.999 119 V HN 0.898 nan 8.190 nan 0.000 0.472 120 N N 5.799 124.404 118.700 -0.158 0.000 2.671 120 N HA 0.041 4.777 4.740 -0.007 0.000 0.274 120 N C 1.217 176.730 175.510 0.005 0.000 1.188 120 N CA -0.460 52.513 53.050 -0.128 0.000 1.065 120 N CB 0.479 38.734 38.487 -0.387 0.000 1.415 120 N HN 0.585 nan 8.380 nan 0.000 0.511 121 M N 1.455 121.088 119.600 0.055 0.000 2.144 121 M HA -0.177 4.299 4.480 -0.007 0.000 0.260 121 M C 2.130 178.462 176.300 0.053 0.000 1.067 121 M CA 0.982 56.319 55.300 0.063 0.000 1.095 121 M CB -1.304 31.337 32.600 0.069 0.000 1.365 121 M HN 0.539 nan 8.290 nan 0.000 0.406 122 A N -0.359 122.502 122.820 0.068 0.000 2.024 122 A HA -0.131 4.185 4.320 -0.007 0.000 0.220 122 A C 2.381 180.018 177.584 0.089 0.000 1.164 122 A CA 1.953 54.033 52.037 0.073 0.000 0.643 122 A CB -0.769 18.292 19.000 0.102 0.000 0.806 122 A HN 0.517 nan 8.150 nan 0.000 0.451 123 S N -0.275 115.497 115.700 0.121 0.000 2.469 123 S HA -0.036 4.430 4.470 -0.007 0.000 0.238 123 S C 1.570 176.223 174.600 0.089 0.000 0.998 123 S CA 0.987 59.271 58.200 0.140 0.000 0.957 123 S CB -0.381 62.955 63.200 0.225 0.000 0.764 123 S HN 0.573 nan 8.310 nan 0.000 0.514 124 L N 0.546 121.805 121.223 0.061 0.000 2.201 124 L HA -0.020 4.316 4.340 -0.007 0.000 0.212 124 L C 2.106 178.990 176.870 0.023 0.000 1.105 124 L CA 0.954 55.814 54.840 0.034 0.000 0.775 124 L CB -0.423 41.643 42.059 0.012 0.000 0.913 124 L HN 0.384 nan 8.230 nan 0.000 0.440 125 G N -1.915 106.900 108.800 0.025 0.000 3.609 125 G HA2 -0.021 3.935 3.960 -0.007 0.000 0.280 125 G HA3 -0.021 3.935 3.960 -0.007 0.000 0.280 125 G C 0.513 175.431 174.900 0.029 0.000 1.155 125 G CA -0.244 44.866 45.100 0.017 0.000 0.876 125 G HN 0.102 nan 8.290 nan 0.000 0.535 126 D N 0.997 121.421 120.400 0.039 0.000 2.183 126 D HA 0.093 4.729 4.640 -0.007 0.000 0.203 126 D C 2.195 178.513 176.300 0.030 0.000 0.969 126 D CA 0.890 54.915 54.000 0.042 0.000 0.842 126 D CB 0.374 41.205 40.800 0.052 0.000 0.957 126 D HN 0.355 nan 8.370 nan 0.000 0.484 127 A N 0.037 122.872 122.820 0.024 0.000 3.364 127 A HA 0.630 4.946 4.320 -0.007 0.000 0.157 127 A C 1.294 178.886 177.584 0.014 0.000 1.964 127 A CA 0.977 53.025 52.037 0.018 0.000 1.162 127 A CB -0.122 18.888 19.000 0.016 0.000 1.836 127 A HN 0.142 nan 8.150 nan 0.000 0.802 128 A N -3.020 119.807 122.820 0.011 0.000 1.827 128 A HA 0.630 4.946 4.320 -0.007 0.000 0.196 128 A C 0.746 178.333 177.584 0.005 0.000 1.833 128 A CA 1.087 53.129 52.037 0.008 0.000 1.363 128 A CB -0.445 18.559 19.000 0.007 0.000 1.439 128 A HN 1.890 nan 8.150 nan 0.000 0.391 129 A N 1.756 124.580 122.820 0.006 0.000 2.303 129 A HA 0.719 5.035 4.320 -0.007 0.000 0.320 129 A C -2.577 175.010 177.584 0.005 0.000 1.192 129 A CA -1.211 50.828 52.037 0.004 0.000 0.821 129 A CB 0.130 19.132 19.000 0.004 0.000 1.188 129 A HN 0.254 nan 8.150 nan 0.000 0.492 130 P HA 0.599 nan 4.420 nan 0.000 0.283 130 P C -2.834 174.465 177.300 -0.002 0.000 1.271 130 P CA -1.644 61.456 63.100 0.000 0.000 0.841 130 P CB -0.078 31.621 31.700 -0.001 0.000 1.122 131 P HA 0.092 nan 4.420 nan 0.000 0.267 131 P C 0.367 177.660 177.300 -0.011 0.000 1.200 131 P CA -0.038 63.059 63.100 -0.006 0.000 0.772 131 P CB 0.740 32.437 31.700 -0.005 0.000 0.855 132 R N 1.206 121.695 120.500 -0.017 0.000 2.334 132 R HA 0.319 4.655 4.340 -0.007 0.000 0.216 132 R C 0.397 176.673 176.300 -0.041 0.000 0.905 132 R CA 0.059 56.142 56.100 -0.029 0.000 1.064 132 R CB -0.019 30.261 30.300 -0.034 0.000 1.046 132 R HN 0.526 nan 8.270 nan 0.000 0.508 133 I N 1.956 122.507 120.570 -0.031 0.000 2.439 133 I HA 0.249 4.415 4.170 -0.007 0.000 0.285 133 I C -0.857 175.253 176.117 -0.011 0.000 1.021 133 I CA -0.660 60.621 61.300 -0.031 0.000 1.091 133 I CB 1.819 39.797 38.000 -0.036 0.000 1.242 133 I HN -0.210 nan 8.210 nan 0.000 0.439 134 N N 6.196 124.897 118.700 0.002 0.000 2.491 134 N HA 0.309 5.045 4.740 -0.007 0.000 0.274 134 N C -0.604 174.918 175.510 0.020 0.000 1.023 134 N CA -0.443 52.614 53.050 0.011 0.000 0.902 134 N CB 2.663 41.162 38.487 0.021 0.000 1.267 134 N HN 0.168 nan 8.380 nan 0.000 0.503 135 V N 1.666 121.576 119.914 -0.007 0.000 2.572 135 V HA 0.048 4.164 4.120 -0.007 0.000 0.291 135 V C 1.189 177.217 176.094 -0.109 0.000 1.039 135 V CA -0.448 61.827 62.300 -0.042 0.000 1.055 135 V CB 0.573 32.372 31.823 -0.039 0.000 0.969 135 V HN 0.760 nan 8.190 nan 0.000 0.482 136 S N 4.362 119.898 115.700 -0.274 0.000 2.573 136 S HA 0.281 4.747 4.470 -0.007 0.000 0.277 136 S C 1.400 175.837 174.600 -0.272 0.000 1.346 136 S CA -0.024 57.911 58.200 -0.442 0.000 1.034 136 S CB 1.188 63.614 63.200 -1.289 0.000 0.879 136 S HN 1.122 nan 8.310 nan 0.000 0.528 137 A N 2.081 124.788 122.820 -0.189 0.000 1.917 137 A HA -0.170 4.146 4.320 -0.007 0.000 0.219 137 A C 1.763 179.270 177.584 -0.127 0.000 1.182 137 A CA 1.867 53.833 52.037 -0.118 0.000 0.633 137 A CB -1.167 17.789 19.000 -0.073 0.000 0.819 137 A HN 1.020 nan 8.150 nan 0.000 0.448 138 D N -2.049 118.249 120.400 -0.170 0.000 2.355 138 D HA 0.243 4.879 4.640 -0.007 0.000 0.218 138 D C 1.195 177.408 176.300 -0.145 0.000 1.004 138 D CA 0.965 54.884 54.000 -0.135 0.000 0.880 138 D CB -0.798 39.936 40.800 -0.109 0.000 0.911 138 D HN 0.897 nan 8.370 nan 0.000 0.528 139 G N 0.654 109.335 108.800 -0.199 0.000 2.153 139 G HA2 -0.340 3.616 3.960 -0.007 0.000 0.252 139 G HA3 -0.340 3.616 3.960 -0.007 0.000 0.252 139 G C 1.113 175.929 174.900 -0.139 0.000 0.994 139 G CA 0.288 45.297 45.100 -0.152 0.000 0.698 139 G HN 0.367 nan 8.290 nan 0.000 0.521 140 R N -1.162 119.214 120.500 -0.207 0.000 2.290 140 R HA 0.279 4.615 4.340 -0.007 0.000 0.197 140 R C 0.715 177.030 176.300 0.024 0.000 0.913 140 R CA 1.288 57.341 56.100 -0.079 0.000 1.040 140 R CB 0.241 30.531 30.300 -0.017 0.000 0.992 140 R HN 0.843 nan 8.270 nan 0.000 0.500 141 Y N -4.279 116.013 120.300 -0.014 0.000 2.689 141 Y HA 0.612 5.158 4.550 -0.007 0.000 0.333 141 Y C -1.283 174.609 175.900 -0.013 0.000 1.208 141 Y CA -1.619 56.471 58.100 -0.016 0.000 1.055 141 Y CB 1.068 39.517 38.460 -0.017 0.000 1.304 141 Y HN -0.298 nan 8.280 nan 0.000 0.455 142 V N 1.920 121.992 119.914 0.263 0.000 2.588 142 V HA 0.482 4.598 4.120 -0.007 0.000 0.304 142 V C -1.413 174.780 176.094 0.164 0.000 1.042 142 V CA -0.490 61.906 62.300 0.161 0.000 0.877 142 V CB 1.625 33.488 31.823 0.067 0.000 0.996 142 V HN 0.864 nan 8.190 nan 0.000 0.425 143 D N 5.088 125.573 120.400 0.142 0.000 2.225 143 D HA 0.714 5.350 4.640 -0.007 0.000 0.248 143 D C -0.191 176.098 176.300 -0.018 0.000 1.096 143 D CA 0.346 54.379 54.000 0.055 0.000 0.863 143 D CB 1.874 42.716 40.800 0.071 0.000 1.156 143 D HN 0.883 nan 8.370 nan 0.000 0.450 144 A N 1.764 124.540 122.820 -0.074 0.000 2.398 144 A HA 0.655 4.971 4.320 -0.007 0.000 0.301 144 A C 0.368 177.872 177.584 -0.133 0.000 1.041 144 A CA -0.723 51.237 52.037 -0.128 0.000 0.711 144 A CB 1.440 20.303 19.000 -0.230 0.000 1.240 144 A HN 0.468 nan 8.150 nan 0.000 0.420 145 G N 0.715 109.446 108.800 -0.115 0.000 2.391 145 G HA2 0.385 4.341 3.960 -0.007 0.000 0.234 145 G HA3 0.385 4.341 3.960 -0.007 0.000 0.234 145 G C 1.145 175.962 174.900 -0.139 0.000 1.284 145 G CA 0.286 45.323 45.100 -0.106 0.000 0.873 145 G HN 1.521 nan 8.290 nan 0.000 0.549 146 G N 1.185 109.914 108.800 -0.120 0.000 2.475 146 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.220 146 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.220 146 G C 1.483 176.315 174.900 -0.114 0.000 1.125 146 G CA 1.244 46.271 45.100 -0.122 0.000 0.755 146 G HN 0.746 nan 8.290 nan 0.000 0.565 147 E N 0.479 120.623 120.200 -0.092 0.000 2.358 147 E HA -0.037 4.309 4.350 -0.007 0.000 0.195 147 E C 0.640 177.175 176.600 -0.108 0.000 1.010 147 E CA 0.183 56.542 56.400 -0.068 0.000 0.856 147 E CB -0.285 29.396 29.700 -0.032 0.000 0.795 147 E HN 0.299 nan 8.360 nan 0.000 0.504 148 Q N 1.623 121.331 119.800 -0.155 0.000 2.364 148 Q HA 0.163 4.499 4.340 -0.007 0.000 0.267 148 Q C 0.322 176.161 176.000 -0.269 0.000 0.999 148 Q CA -0.028 55.662 55.803 -0.188 0.000 0.886 148 Q CB 1.660 30.278 28.738 -0.199 0.000 1.243 148 Q HN 0.176 nan 8.270 nan 0.000 0.415 149 V N -0.857 118.915 119.914 -0.237 0.000 2.686 149 V HA 0.188 4.304 4.120 -0.007 0.000 0.295 149 V C 0.716 176.716 176.094 -0.157 0.000 1.057 149 V CA -0.735 61.416 62.300 -0.248 0.000 1.012 149 V CB 0.650 32.247 31.823 -0.377 0.000 1.006 149 V HN 0.872 nan 8.190 nan 0.000 0.477 150 W N 1.791 123.066 121.300 -0.042 0.000 2.350 150 W HA -0.082 4.575 4.660 -0.006 0.000 0.289 150 W C 2.066 178.633 176.519 0.081 0.000 1.215 150 W CA 1.371 58.761 57.345 0.075 0.000 1.236 150 W CB -0.262 29.299 29.460 0.168 0.000 1.130 150 W HN 0.665 nan 8.180 nan 0.000 0.541 151 I N 0.740 121.419 120.570 0.183 0.000 2.208 151 I HA -0.310 3.856 4.170 -0.007 0.000 0.245 151 I C 1.765 177.910 176.117 0.046 0.000 1.097 151 I CA 1.993 63.328 61.300 0.057 0.000 1.363 151 I CB -0.533 37.464 38.000 -0.005 0.000 1.051 151 I HN -0.132 nan 8.210 nan 0.000 0.413 152 D N -0.287 120.132 120.400 0.031 0.000 2.149 152 D HA -0.081 4.555 4.640 -0.007 0.000 0.201 152 D C 2.428 178.740 176.300 0.021 0.000 0.972 152 D CA 1.288 55.294 54.000 0.010 0.000 0.835 152 D CB -0.228 40.564 40.800 -0.015 0.000 0.966 152 D HN 0.287 nan 8.370 nan 0.000 0.476 153 V N 1.398 121.327 119.914 0.025 0.000 2.332 153 V HA -0.231 3.885 4.120 -0.007 0.000 0.248 153 V C 2.505 178.702 176.094 0.173 0.000 1.055 153 V CA 1.137 63.467 62.300 0.050 0.000 1.038 153 V CB -0.468 31.332 31.823 -0.038 0.000 0.651 153 V HN 0.138 nan 8.190 nan 0.000 0.450 154 L N 0.118 121.498 121.223 0.262 0.000 2.017 154 L HA -0.135 4.200 4.340 -0.007 0.000 0.208 154 L C 2.578 179.514 176.870 0.109 0.000 1.073 154 L CA 1.925 56.916 54.840 0.251 0.000 0.745 154 L CB -0.637 41.484 42.059 0.104 0.000 0.894 154 L HN 0.142 nan 8.230 nan 0.000 0.432 155 R N -0.652 119.879 120.500 0.051 0.000 2.081 155 R HA -0.101 4.235 4.340 -0.007 0.000 0.235 155 R C 2.213 178.531 176.300 0.029 0.000 1.131 155 R CA 1.384 57.495 56.100 0.019 0.000 0.960 155 R CB -0.608 29.690 30.300 -0.003 0.000 0.856 155 R HN 0.539 nan 8.270 nan 0.000 0.436 156 A N -0.137 122.704 122.820 0.034 0.000 2.066 156 A HA -0.062 4.254 4.320 -0.007 0.000 0.218 156 A C 2.052 179.659 177.584 0.038 0.000 1.157 156 A CA 1.296 53.349 52.037 0.026 0.000 0.670 156 A CB -0.112 18.897 19.000 0.014 0.000 0.804 156 A HN 0.200 nan 8.150 nan 0.000 0.453 157 S N -0.119 115.623 115.700 0.069 0.000 2.362 157 S HA 0.017 4.483 4.470 -0.007 0.000 0.221 157 S C 1.770 176.415 174.600 0.075 0.000 1.032 157 S CA 1.066 59.316 58.200 0.083 0.000 0.973 157 S CB -0.373 62.914 63.200 0.144 0.000 0.849 157 S HN 0.531 nan 8.310 nan 0.000 0.465 158 L N 1.414 122.687 121.223 0.083 0.000 2.131 158 L HA -0.097 4.239 4.340 -0.007 0.000 0.210 158 L C 2.672 179.565 176.870 0.038 0.000 1.092 158 L CA 1.014 55.895 54.840 0.069 0.000 0.759 158 L CB -0.691 41.405 42.059 0.061 0.000 0.903 158 L HN 0.311 nan 8.230 nan 0.000 0.435 159 A N -0.502 122.334 122.820 0.028 0.000 2.070 159 A HA -0.137 4.179 4.320 -0.007 0.000 0.220 159 A C 2.135 179.725 177.584 0.009 0.000 1.159 159 A CA 1.264 53.309 52.037 0.014 0.000 0.656 159 A CB -0.236 18.769 19.000 0.009 0.000 0.800 159 A HN 0.254 nan 8.150 nan 0.000 0.453 160 R N -1.585 118.922 120.500 0.012 0.000 2.468 160 R HA 0.208 4.543 4.340 -0.007 0.000 0.280 160 R C 1.038 177.340 176.300 0.004 0.000 0.963 160 R CA 0.614 56.715 56.100 0.001 0.000 1.083 160 R CB -0.192 30.102 30.300 -0.009 0.000 1.200 160 R HN 0.742 nan 8.270 nan 0.000 0.541 161 G N 1.198 110.009 108.800 0.017 0.000 2.153 161 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.252 161 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.252 161 G C 0.229 175.144 174.900 0.026 0.000 0.994 161 G CA 0.620 45.731 45.100 0.018 0.000 0.698 161 G HN 0.289 nan 8.290 nan 0.000 0.521 162 V N -3.935 116.006 119.914 0.044 0.000 3.155 162 V HA 1.071 5.187 4.120 -0.007 0.000 0.313 162 V C 0.040 176.210 176.094 0.126 0.000 1.162 162 V CA -0.520 61.814 62.300 0.057 0.000 1.048 162 V CB 1.953 33.791 31.823 0.025 0.000 1.092 162 V HN 2.078 nan 8.190 nan 0.000 0.447 163 A N 1.199 124.112 122.820 0.155 0.000 2.577 163 A HA 0.898 5.214 4.320 -0.007 0.000 0.297 163 A C -3.308 174.384 177.584 0.180 0.000 1.060 163 A CA -1.426 50.783 52.037 0.286 0.000 0.697 163 A CB 1.436 20.743 19.000 0.511 0.000 1.281 163 A HN 0.719 nan 8.150 nan 0.000 0.402 164 P HA 0.138 nan 4.420 nan 0.000 0.269 164 P C 0.365 177.447 177.300 -0.364 0.000 1.211 164 P CA 0.135 63.063 63.100 -0.285 0.000 0.781 164 P CB 0.444 31.732 31.700 -0.687 0.000 0.877 165 R N -0.212 120.008 120.500 -0.466 0.000 2.265 165 R HA 0.194 4.529 4.340 -0.007 0.000 0.194 165 R C 0.511 176.505 176.300 -0.510 0.000 0.931 165 R CA 0.446 56.249 56.100 -0.494 0.000 1.032 165 R CB 0.291 30.132 30.300 -0.764 0.000 0.980 165 R HN 0.348 nan 8.270 nan 0.000 0.497 166 S N 0.019 115.305 115.700 -0.690 0.000 2.594 166 S HA 0.442 4.907 4.470 -0.007 0.000 0.296 166 S C -1.670 172.472 174.600 -0.763 0.000 1.124 166 S CA -0.817 57.086 58.200 -0.494 0.000 1.011 166 S CB 0.675 63.669 63.200 -0.343 0.000 1.016 166 S HN 0.214 nan 8.310 nan 0.000 0.485 167 W N 1.551 122.737 121.300 -0.191 0.000 2.958 167 W HA 0.616 5.271 4.660 -0.008 0.000 0.339 167 W C 0.369 176.747 176.519 -0.234 0.000 1.174 167 W CA -0.733 56.441 57.345 -0.284 0.000 1.064 167 W CB 1.064 30.431 29.460 -0.155 0.000 1.471 167 W HN 0.651 nan 8.180 nan 0.000 0.599 168 T N -2.456 112.139 114.554 0.069 0.000 2.952 168 T HA 0.239 4.585 4.350 -0.007 0.000 0.286 168 T C 0.249 175.026 174.700 0.129 0.000 1.024 168 T CA -0.632 61.525 62.100 0.095 0.000 1.029 168 T CB 1.500 70.396 68.868 0.047 0.000 1.094 168 T HN 0.297 nan 8.240 nan 0.000 0.515 169 D N -0.645 119.851 120.400 0.161 0.000 2.218 169 D HA -0.015 4.621 4.640 -0.007 0.000 0.204 169 D C -0.154 176.213 176.300 0.113 0.000 0.976 169 D CA 1.476 55.547 54.000 0.118 0.000 0.853 169 D CB -0.092 40.803 40.800 0.159 0.000 0.939 169 D HN 0.601 nan 8.370 nan 0.000 0.481 170 Y N 0.446 120.759 120.300 0.020 0.000 2.331 170 Y HA 0.295 4.840 4.550 -0.008 0.000 0.334 170 Y C 0.408 176.331 175.900 0.039 0.000 0.960 170 Y CA -0.688 57.431 58.100 0.031 0.000 1.130 170 Y CB 0.993 39.498 38.460 0.074 0.000 1.164 170 Y HN -0.284 nan 8.280 nan 0.000 0.458 171 L N 5.779 126.771 121.223 -0.385 0.000 2.567 171 L HA 0.056 4.392 4.340 -0.007 0.000 0.225 171 L C 0.127 176.890 176.870 -0.177 0.000 1.119 171 L CA 0.257 54.985 54.840 -0.186 0.000 0.871 171 L CB 0.030 41.994 42.059 -0.159 0.000 1.036 171 L HN 0.625 nan 8.230 nan 0.000 0.459 172 Y N 2.044 121.904 120.300 -0.733 0.000 2.903 172 Y HA 0.448 4.993 4.550 -0.009 0.000 0.387 172 Y C -0.304 175.530 175.900 -0.109 0.000 1.189 172 Y CA -0.378 57.499 58.100 -0.372 0.000 1.856 172 Y CB -0.386 37.885 38.460 -0.315 0.000 1.917 172 Y HN -0.053 nan 8.280 nan 0.000 0.448 173 L N 0.870 122.050 121.223 -0.071 0.000 2.350 173 L HA 0.518 4.854 4.340 -0.007 0.000 0.260 173 L C 0.168 177.104 176.870 0.110 0.000 1.015 173 L CA -1.275 53.608 54.840 0.072 0.000 0.821 173 L CB 2.373 44.562 42.059 0.217 0.000 1.370 173 L HN 0.189 nan 8.230 nan 0.000 0.416 174 T N -2.023 112.573 114.554 0.070 0.000 2.913 174 T HA 0.298 4.644 4.350 -0.007 0.000 0.287 174 T C 1.173 175.870 174.700 -0.006 0.000 1.008 174 T CA -0.738 61.336 62.100 -0.043 0.000 1.067 174 T CB 1.631 70.473 68.868 -0.044 0.000 0.996 174 T HN 0.248 nan 8.240 nan 0.000 0.513 175 V N 3.043 122.742 119.914 -0.359 0.000 2.252 175 V HA -0.111 4.004 4.120 -0.007 0.000 0.249 175 V C 2.894 178.990 176.094 0.003 0.000 1.056 175 V CA 2.611 64.681 62.300 -0.384 0.000 1.022 175 V CB -1.486 29.972 31.823 -0.609 0.000 0.641 175 V HN 1.131 nan 8.190 nan 0.000 0.445 176 G N -0.679 108.101 108.800 -0.033 0.000 2.432 176 G HA2 -0.109 3.847 3.960 -0.007 0.000 0.219 176 G HA3 -0.109 3.847 3.960 -0.007 0.000 0.219 176 G C 1.558 176.517 174.900 0.099 0.000 1.135 176 G CA 0.931 46.042 45.100 0.019 0.000 0.767 176 G HN 0.614 nan 8.290 nan 0.000 0.550 177 G N 0.723 109.599 108.800 0.128 0.000 2.414 177 G HA2 -0.170 3.786 3.960 -0.007 0.000 0.215 177 G HA3 -0.170 3.786 3.960 -0.007 0.000 0.215 177 G C 2.028 177.058 174.900 0.216 0.000 1.188 177 G CA 2.202 47.403 45.100 0.168 0.000 0.783 177 G HN 0.554 nan 8.290 nan 0.000 0.537 178 T N -0.312 114.417 114.554 0.293 0.000 2.867 178 T HA 0.074 4.419 4.350 -0.007 0.000 0.268 178 T C 2.398 177.265 174.700 0.279 0.000 1.057 178 T CA 0.902 63.188 62.100 0.310 0.000 1.136 178 T CB -0.244 68.838 68.868 0.357 0.000 0.874 178 T HN 0.164 nan 8.240 nan 0.000 0.466 179 L N 0.957 122.335 121.223 0.258 0.000 2.291 179 L HA 0.064 4.400 4.340 -0.007 0.000 0.214 179 L C 2.741 179.717 176.870 0.177 0.000 1.120 179 L CA 0.760 55.711 54.840 0.185 0.000 0.799 179 L CB -0.412 41.726 42.059 0.130 0.000 0.925 179 L HN 0.303 nan 8.230 nan 0.000 0.446 180 S N -0.466 115.351 115.700 0.195 0.000 2.522 180 S HA -0.006 4.460 4.470 -0.007 0.000 0.227 180 S C 1.335 176.106 174.600 0.286 0.000 0.986 180 S CA 0.507 58.840 58.200 0.221 0.000 0.929 180 S CB -0.060 63.257 63.200 0.196 0.000 0.769 180 S HN 0.483 nan 8.310 nan 0.000 0.529 181 N N 0.111 118.998 118.700 0.311 0.000 2.984 181 N HA 0.376 5.112 4.740 -0.007 0.000 0.235 181 N C 1.122 176.983 175.510 0.585 0.000 1.025 181 N CA 0.980 54.280 53.050 0.418 0.000 1.173 181 N CB 0.397 39.062 38.487 0.298 0.000 1.615 181 N HN 0.333 nan 8.380 nan 0.000 0.560 182 A N -0.518 122.626 122.820 0.539 0.000 1.544 182 A HA 0.416 4.732 4.320 -0.007 0.000 0.206 182 A C 0.172 177.887 177.584 0.218 0.000 1.895 182 A CA 0.854 53.121 52.037 0.382 0.000 1.585 182 A CB -0.221 19.072 19.000 0.488 0.000 1.485 182 A HN 0.538 nan 8.150 nan 0.000 0.342 183 G N 0.646 109.645 108.800 0.331 0.000 2.940 183 G HA2 0.213 4.169 3.960 -0.007 0.000 0.273 183 G HA3 0.213 4.169 3.960 -0.007 0.000 0.273 183 G C -0.351 174.608 174.900 0.099 0.000 1.030 183 G CA 0.182 45.379 45.100 0.163 0.000 1.066 183 G HN 1.966 nan 8.290 nan 0.000 0.466 184 I N -1.043 119.663 120.570 0.226 0.000 2.608 184 I HA 0.975 5.141 4.170 -0.007 0.000 0.295 184 I C -0.047 176.235 176.117 0.275 0.000 1.049 184 I CA -0.843 60.598 61.300 0.235 0.000 1.063 184 I CB 2.397 40.610 38.000 0.356 0.000 1.248 184 I HN 0.553 nan 8.210 nan 0.000 0.424 185 S N 2.454 118.294 115.700 0.234 0.000 2.873 185 S HA 0.578 5.044 4.470 -0.007 0.000 0.303 185 S C 0.764 175.323 174.600 -0.069 0.000 1.222 185 S CA -0.018 58.287 58.200 0.174 0.000 0.923 185 S CB 0.853 64.196 63.200 0.238 0.000 1.286 185 S HN 1.015 nan 8.310 nan 0.000 0.571 186 G N 0.229 108.833 108.800 -0.327 0.000 2.625 186 G HA2 -0.004 3.952 3.960 -0.007 0.000 0.214 186 G HA3 -0.004 3.952 3.960 -0.007 0.000 0.214 186 G C 0.677 175.520 174.900 -0.094 0.000 1.132 186 G CA 0.660 45.276 45.100 -0.807 0.000 0.782 186 G HN 0.557 nan 8.290 nan 0.000 0.538 187 Q N 0.054 119.917 119.800 0.105 0.000 2.402 187 Q HA 0.417 4.752 4.340 -0.007 0.000 0.206 187 Q C 2.557 178.476 176.000 -0.136 0.000 0.919 187 Q CA 0.675 56.523 55.803 0.075 0.000 0.923 187 Q CB 0.066 28.931 28.738 0.211 0.000 1.048 187 Q HN 0.337 nan 8.270 nan 0.000 0.515 188 A N 0.777 123.573 122.820 -0.038 0.000 2.019 188 A HA -0.161 4.155 4.320 -0.007 0.000 0.219 188 A C 1.808 179.293 177.584 -0.165 0.000 1.164 188 A CA 1.196 53.176 52.037 -0.095 0.000 0.644 188 A CB -0.935 18.084 19.000 0.032 0.000 0.805 188 A HN 0.586 nan 8.150 nan 0.000 0.449 189 F N 1.353 121.185 119.950 -0.197 0.000 2.161 189 F HA -0.187 4.336 4.527 -0.007 0.000 0.300 189 F C 2.071 177.522 175.800 -0.581 0.000 1.089 189 F CA 1.492 59.315 58.000 -0.296 0.000 1.282 189 F CB -0.366 38.465 39.000 -0.282 0.000 1.010 189 F HN 0.311 nan 8.300 nan 0.000 0.485 190 R N -0.961 118.493 120.500 -1.743 0.000 2.195 190 R HA 0.126 4.462 4.340 -0.007 0.000 0.197 190 R C 1.280 176.917 176.300 -1.106 0.000 0.990 190 R CA 0.777 55.732 56.100 -1.908 0.000 1.048 190 R CB -0.778 28.191 30.300 -2.219 0.000 0.997 190 R HN 0.353 nan 8.270 nan 0.000 0.502 191 H N 0.592 119.312 119.070 -0.583 0.000 2.705 191 H HA 0.289 4.841 4.556 -0.007 0.000 0.269 191 H C 0.700 175.840 175.328 -0.314 0.000 0.998 191 H CA 0.724 56.562 56.048 -0.351 0.000 1.193 191 H CB 1.012 30.599 29.762 -0.291 0.000 1.485 191 H HN 0.476 nan 8.280 nan 0.000 0.521 192 G N 2.285 110.916 108.800 -0.282 0.000 2.829 192 G HA2 -0.207 3.749 3.960 -0.007 0.000 0.628 192 G HA3 -0.207 3.749 3.960 -0.007 0.000 0.628 192 G C -2.652 171.979 174.900 -0.448 0.000 1.412 192 G CA -0.639 44.213 45.100 -0.412 0.000 0.864 192 G HN 0.073 nan 8.290 nan 0.000 0.544 193 P HA 0.117 nan 4.420 nan 0.000 0.274 193 P C 0.847 177.928 177.300 -0.366 0.000 1.260 193 P CA 0.062 62.820 63.100 -0.570 0.000 0.793 193 P CB 0.410 31.521 31.700 -0.982 0.000 1.048 194 Q N 0.075 119.721 119.800 -0.256 0.000 2.135 194 Q HA -0.164 4.172 4.340 -0.007 0.000 0.204 194 Q C 1.960 177.889 176.000 -0.118 0.000 0.981 194 Q CA 1.685 57.368 55.803 -0.201 0.000 0.856 194 Q CB -0.725 27.893 28.738 -0.200 0.000 0.902 194 Q HN 0.550 nan 8.270 nan 0.000 0.425 195 I N -2.518 117.980 120.570 -0.120 0.000 2.700 195 I HA -0.133 4.033 4.170 -0.007 0.000 0.261 195 I C 1.547 177.589 176.117 -0.125 0.000 1.219 195 I CA 1.067 62.308 61.300 -0.099 0.000 1.463 195 I CB -0.090 37.880 38.000 -0.049 0.000 1.092 195 I HN -0.139 nan 8.210 nan 0.000 0.452 196 S N 0.971 116.560 115.700 -0.185 0.000 2.593 196 S HA 0.166 4.632 4.470 -0.007 0.000 0.217 196 S C 0.828 175.381 174.600 -0.078 0.000 0.966 196 S CA 0.002 58.120 58.200 -0.137 0.000 0.914 196 S CB -0.404 62.660 63.200 -0.227 0.000 0.776 196 S HN 0.555 nan 8.310 nan 0.000 0.523 197 N N 1.383 120.039 118.700 -0.074 0.000 2.497 197 N HA 0.195 4.931 4.740 -0.007 0.000 0.284 197 N C -1.146 174.367 175.510 0.006 0.000 1.459 197 N CA 0.132 53.151 53.050 -0.051 0.000 0.899 197 N CB 1.594 40.008 38.487 -0.122 0.000 1.316 197 N HN 0.064 nan 8.380 nan 0.000 0.500 198 V N 1.629 121.578 119.914 0.059 0.000 2.448 198 V HA 0.281 4.397 4.120 -0.007 0.000 0.295 198 V C 1.043 177.263 176.094 0.209 0.000 1.025 198 V CA -0.481 61.889 62.300 0.116 0.000 0.859 198 V CB 2.208 34.087 31.823 0.093 0.000 0.988 198 V HN 0.055 nan 8.190 nan 0.000 0.431 199 L N 3.161 124.433 121.223 0.082 0.000 2.145 199 L HA 0.252 4.588 4.340 -0.007 0.000 0.201 199 L C 0.975 177.793 176.870 -0.087 0.000 1.075 199 L CA 1.256 56.078 54.840 -0.030 0.000 0.773 199 L CB -0.089 41.882 42.059 -0.147 0.000 0.936 199 L HN 0.930 nan 8.230 nan 0.000 0.451 200 E N -1.930 118.264 120.200 -0.010 0.000 2.423 200 E HA 0.601 4.947 4.350 -0.007 0.000 0.280 200 E C -1.233 175.423 176.600 0.094 0.000 1.030 200 E CA -0.736 55.669 56.400 0.008 0.000 0.812 200 E CB 1.676 31.287 29.700 -0.149 0.000 1.313 200 E HN -0.113 nan 8.360 nan 0.000 0.456 201 M N 1.025 120.692 119.600 0.112 0.000 2.501 201 M HA 0.381 4.856 4.480 -0.007 0.000 0.293 201 M C -1.699 174.597 176.300 -0.008 0.000 1.192 201 M CA -1.023 54.303 55.300 0.043 0.000 0.886 201 M CB 2.437 35.068 32.600 0.053 0.000 1.710 201 M HN 0.450 nan 8.290 nan 0.000 0.457 202 D N 1.964 122.340 120.400 -0.040 0.000 2.232 202 D HA 0.540 5.176 4.640 -0.007 0.000 0.242 202 D C -1.070 175.185 176.300 -0.074 0.000 1.093 202 D CA 0.006 53.973 54.000 -0.055 0.000 0.845 202 D CB 1.811 42.577 40.800 -0.058 0.000 1.124 202 D HN 0.168 nan 8.370 nan 0.000 0.467 203 V N 3.355 123.219 119.914 -0.083 0.000 2.686 203 V HA 0.400 4.516 4.120 -0.007 0.000 0.306 203 V C 0.029 176.060 176.094 -0.104 0.000 1.065 203 V CA -0.806 61.426 62.300 -0.113 0.000 0.894 203 V CB 2.078 33.824 31.823 -0.128 0.000 1.004 203 V HN 0.362 nan 8.190 nan 0.000 0.424 204 I N 4.148 124.644 120.570 -0.124 0.000 2.312 204 I HA 0.390 4.556 4.170 -0.007 0.000 0.290 204 I C 0.921 177.000 176.117 -0.064 0.000 1.008 204 I CA -0.171 61.078 61.300 -0.085 0.000 1.226 204 I CB 1.791 39.739 38.000 -0.086 0.000 1.371 204 I HN 0.795 nan 8.210 nan 0.000 0.468 205 T N 1.647 116.200 114.554 -0.001 0.000 2.788 205 T HA 0.224 4.569 4.350 -0.007 0.000 0.280 205 T C 1.441 176.178 174.700 0.062 0.000 0.984 205 T CA -0.211 61.926 62.100 0.061 0.000 0.972 205 T CB 1.424 70.406 68.868 0.191 0.000 1.039 205 T HN 0.720 nan 8.240 nan 0.000 0.530 206 G N -0.970 107.854 108.800 0.039 0.000 2.527 206 G HA2 -0.146 3.810 3.960 -0.007 0.000 0.219 206 G HA3 -0.146 3.810 3.960 -0.007 0.000 0.219 206 G C 1.296 176.089 174.900 -0.179 0.000 1.117 206 G CA 0.287 45.342 45.100 -0.075 0.000 0.759 206 G HN 0.913 nan 8.290 nan 0.000 0.556 207 H N -0.125 118.944 119.070 -0.002 0.000 2.544 207 H HA 0.127 4.679 4.556 -0.007 0.000 0.269 207 H C 2.242 177.540 175.328 -0.049 0.000 0.970 207 H CA 0.798 56.828 56.048 -0.031 0.000 1.219 207 H CB 0.437 30.195 29.762 -0.007 0.000 1.421 207 H HN 0.431 nan 8.280 nan 0.000 0.555 208 G N 1.428 110.264 108.800 0.059 0.000 2.132 208 G HA2 -0.255 3.701 3.960 -0.007 0.000 0.234 208 G HA3 -0.255 3.701 3.960 -0.007 0.000 0.234 208 G C 0.096 175.008 174.900 0.021 0.000 0.989 208 G CA 0.285 45.392 45.100 0.011 0.000 0.676 208 G HN 0.481 nan 8.290 nan 0.000 0.522 209 E N 0.006 120.236 120.200 0.050 0.000 2.146 209 E HA 0.575 4.921 4.350 -0.007 0.000 0.282 209 E C 0.548 177.151 176.600 0.004 0.000 0.989 209 E CA -0.910 55.505 56.400 0.026 0.000 0.799 209 E CB 0.411 30.131 29.700 0.034 0.000 1.088 209 E HN 0.285 nan 8.360 nan 0.000 0.397 210 M N 5.071 124.664 119.600 -0.013 0.000 2.227 210 M HA 0.146 4.622 4.480 -0.007 0.000 0.349 210 M C -1.646 174.638 176.300 -0.028 0.000 1.443 210 M CA -0.004 55.279 55.300 -0.027 0.000 1.110 210 M CB 0.545 33.129 32.600 -0.027 0.000 1.773 210 M HN 0.238 nan 8.290 nan 0.000 0.463 211 V N 4.406 124.296 119.914 -0.039 0.000 2.577 211 V HA 0.440 4.556 4.120 -0.007 0.000 0.303 211 V C -0.228 175.837 176.094 -0.048 0.000 1.042 211 V CA -0.870 61.406 62.300 -0.040 0.000 0.872 211 V CB 2.052 33.850 31.823 -0.041 0.000 0.998 211 V HN 0.815 nan 8.190 nan 0.000 0.423 212 T N 4.284 118.811 114.554 -0.045 0.000 2.845 212 T HA 0.544 4.890 4.350 -0.007 0.000 0.288 212 T C -0.132 174.539 174.700 -0.048 0.000 0.980 212 T CA -0.245 61.826 62.100 -0.048 0.000 1.071 212 T CB 0.606 69.442 68.868 -0.054 0.000 0.941 212 T HN 1.041 nan 8.240 nan 0.000 0.487 213 C N 1.656 120.937 119.300 -0.032 0.000 2.994 213 C HA 0.992 5.448 4.460 -0.007 0.000 0.305 213 C C -0.038 174.882 174.990 -0.117 0.000 1.251 213 C CA -0.900 58.101 59.018 -0.029 0.000 1.478 213 C CB 0.979 28.747 27.740 0.046 0.000 1.922 213 C HN 1.005 nan 8.230 nan 0.000 0.472 214 S N 0.669 116.136 115.700 -0.390 0.000 2.757 214 S HA 0.512 4.978 4.470 -0.007 0.000 0.285 214 S C 0.188 174.199 174.600 -0.981 0.000 1.196 214 S CA -0.603 56.980 58.200 -1.028 0.000 0.856 214 S CB 0.891 63.749 63.200 -0.570 0.000 1.212 214 S HN 0.747 nan 8.310 nan 0.000 0.516 215 K N 0.281 120.134 120.400 -0.911 0.000 2.211 215 K HA 0.040 4.356 4.320 -0.007 0.000 0.203 215 K C 1.551 178.017 176.600 -0.224 0.000 1.050 215 K CA 1.510 57.560 56.287 -0.396 0.000 0.945 215 K CB -0.452 31.903 32.500 -0.242 0.000 0.732 215 K HN 0.574 nan 8.250 nan 0.000 0.451 216 Q N -0.599 119.060 119.800 -0.236 0.000 2.391 216 Q HA 0.129 4.464 4.340 -0.007 0.000 0.211 216 Q C -0.129 175.797 176.000 -0.124 0.000 0.908 216 Q CA 0.131 55.847 55.803 -0.146 0.000 0.920 216 Q CB 0.504 29.165 28.738 -0.128 0.000 1.056 216 Q HN 0.015 nan 8.270 nan 0.000 0.523 217 L N 0.636 121.767 121.223 -0.153 0.000 2.376 217 L HA 0.399 4.735 4.340 -0.007 0.000 0.275 217 L C -1.204 175.612 176.870 -0.090 0.000 0.987 217 L CA -0.223 54.552 54.840 -0.107 0.000 0.828 217 L CB 1.087 43.084 42.059 -0.104 0.000 1.249 217 L HN 0.238 nan 8.230 nan 0.000 0.409 218 N N 3.162 121.835 118.700 -0.046 0.000 2.705 218 N HA -0.253 4.483 4.740 -0.007 0.000 0.255 218 N C 1.044 176.559 175.510 0.008 0.000 1.008 218 N CA 0.730 53.775 53.050 -0.009 0.000 0.742 218 N CB -0.448 38.034 38.487 -0.009 0.000 0.906 218 N HN 0.819 nan 8.380 nan 0.000 0.541 219 A N -0.304 122.517 122.820 0.001 0.000 1.969 219 A HA -0.165 4.151 4.320 -0.007 0.000 0.218 219 A C 1.829 179.473 177.584 0.099 0.000 1.169 219 A CA 1.612 53.674 52.037 0.041 0.000 0.635 219 A CB -0.029 18.971 19.000 0.001 0.000 0.810 219 A HN 0.395 nan 8.150 nan 0.000 0.445 220 D N -0.521 119.916 120.400 0.063 0.000 2.144 220 D HA -0.122 4.514 4.640 -0.007 0.000 0.199 220 D C 1.788 178.098 176.300 0.016 0.000 0.984 220 D CA 1.101 55.133 54.000 0.054 0.000 0.834 220 D CB -0.257 40.585 40.800 0.069 0.000 0.955 220 D HN 0.366 nan 8.370 nan 0.000 0.465 221 L N -0.332 120.880 121.223 -0.019 0.000 2.072 221 L HA -0.030 4.306 4.340 -0.007 0.000 0.205 221 L C 2.014 178.771 176.870 -0.189 0.000 1.079 221 L CA 1.272 55.911 54.840 -0.334 0.000 0.752 221 L CB -0.742 41.012 42.059 -0.509 0.000 0.906 221 L HN -0.043 nan 8.230 nan 0.000 0.436 222 F N 0.813 120.657 119.950 -0.176 0.000 2.065 222 F HA -0.304 4.219 4.527 -0.007 0.000 0.298 222 F C 2.181 177.930 175.800 -0.084 0.000 1.112 222 F CA 2.330 60.261 58.000 -0.115 0.000 1.212 222 F CB -0.465 38.487 39.000 -0.081 0.000 0.975 222 F HN 0.221 nan 8.300 nan 0.000 0.476 223 D N 0.263 120.671 120.400 0.013 0.000 2.117 223 D HA -0.120 4.516 4.640 -0.007 0.000 0.198 223 D C 2.379 178.611 176.300 -0.114 0.000 0.982 223 D CA 1.410 55.378 54.000 -0.052 0.000 0.828 223 D CB -0.758 40.076 40.800 0.056 0.000 0.967 223 D HN 0.393 nan 8.370 nan 0.000 0.464 224 A N 0.628 123.309 122.820 -0.231 0.000 1.877 224 A HA -0.151 4.165 4.320 -0.007 0.000 0.216 224 A C 2.523 179.952 177.584 -0.258 0.000 1.186 224 A CA 1.378 53.119 52.037 -0.494 0.000 0.620 224 A CB -0.794 17.574 19.000 -1.054 0.000 0.822 224 A HN 0.152 nan 8.150 nan 0.000 0.443 225 V N 0.223 120.032 119.914 -0.176 0.000 2.427 225 V HA -0.088 4.028 4.120 -0.007 0.000 0.248 225 V C 1.203 177.339 176.094 0.069 0.000 1.051 225 V CA 0.749 63.079 62.300 0.050 0.000 1.048 225 V CB -0.781 31.007 31.823 -0.058 0.000 0.666 225 V HN 0.456 nan 8.190 nan 0.000 0.456 226 L N 1.398 122.581 121.223 -0.066 0.000 2.530 226 L HA 0.362 4.698 4.340 -0.007 0.000 0.273 226 L C 1.369 178.331 176.870 0.154 0.000 1.141 226 L CA 0.798 55.616 54.840 -0.036 0.000 0.905 226 L CB -0.255 41.663 42.059 -0.236 0.000 1.202 226 L HN 0.464 nan 8.230 nan 0.000 0.473 227 G N 2.682 111.629 108.800 0.245 0.000 2.148 227 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.254 227 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.254 227 G C 0.826 176.027 174.900 0.501 0.000 0.981 227 G CA 0.185 45.519 45.100 0.391 0.000 0.670 227 G HN 0.875 nan 8.290 nan 0.000 0.528 228 G N -0.127 108.951 108.800 0.464 0.000 2.985 228 G HA2 0.419 4.375 3.960 -0.007 0.000 0.209 228 G HA3 0.419 4.375 3.960 -0.007 0.000 0.209 228 G C 1.100 176.294 174.900 0.489 0.000 1.165 228 G CA 0.472 45.961 45.100 0.649 0.000 0.776 228 G HN 1.438 nan 8.290 nan 0.000 0.541 229 L N -1.000 120.448 121.223 0.375 0.000 3.717 229 L HA -0.238 4.097 4.340 -0.007 0.000 0.414 229 L C 1.624 178.596 176.870 0.170 0.000 1.228 229 L CA 0.216 55.218 54.840 0.269 0.000 0.918 229 L CB -1.955 40.274 42.059 0.285 0.000 1.865 229 L HN 0.580 nan 8.230 nan 0.000 0.922 230 G N -1.016 107.885 108.800 0.169 0.000 2.203 230 G HA2 -0.327 3.629 3.960 -0.007 0.000 0.263 230 G HA3 -0.327 3.629 3.960 -0.007 0.000 0.263 230 G C 0.775 175.709 174.900 0.057 0.000 1.012 230 G CA 0.711 45.913 45.100 0.170 0.000 0.749 230 G HN 0.517 nan 8.290 nan 0.000 0.512 231 Q N -1.439 118.233 119.800 -0.213 0.000 2.398 231 Q HA 0.239 4.575 4.340 -0.007 0.000 0.204 231 Q C 1.699 177.283 176.000 -0.693 0.000 0.932 231 Q CA 0.905 56.365 55.803 -0.571 0.000 0.916 231 Q CB 0.023 28.177 28.738 -0.973 0.000 1.024 231 Q HN 0.724 nan 8.270 nan 0.000 0.504 232 F N -1.029 118.914 119.950 -0.011 0.000 2.728 232 F HA 0.479 5.003 4.527 -0.007 0.000 0.314 232 F C 1.065 176.837 175.800 -0.046 0.000 1.094 232 F CA 0.201 58.171 58.000 -0.050 0.000 1.217 232 F CB 1.112 40.034 39.000 -0.130 0.000 1.056 232 F HN -0.039 nan 8.300 nan 0.000 0.577 233 G N -0.037 108.830 108.800 0.111 0.000 2.361 233 G HA2 0.285 4.241 3.960 -0.007 0.000 0.305 233 G HA3 0.285 4.241 3.960 -0.007 0.000 0.305 233 G C -2.130 172.649 174.900 -0.201 0.000 1.367 233 G CA -0.689 44.411 45.100 0.000 0.000 0.951 233 G HN -0.035 nan 8.290 nan 0.000 0.615 234 V N 1.036 120.650 119.914 -0.501 0.000 2.394 234 V HA 0.638 4.754 4.120 -0.007 0.000 0.282 234 V C 0.502 176.368 176.094 -0.380 0.000 1.031 234 V CA -0.896 60.927 62.300 -0.795 0.000 0.881 234 V CB 0.667 31.637 31.823 -1.423 0.000 0.982 234 V HN 0.632 nan 8.190 nan 0.000 0.451 235 I N 6.947 127.357 120.570 -0.267 0.000 2.494 235 I HA 0.139 4.304 4.170 -0.007 0.000 0.289 235 I C 1.570 177.590 176.117 -0.163 0.000 1.106 235 I CA 0.526 61.728 61.300 -0.164 0.000 1.369 235 I CB 1.182 39.121 38.000 -0.103 0.000 1.410 235 I HN 0.861 nan 8.210 nan 0.000 0.523 236 T N 2.841 117.313 114.554 -0.137 0.000 3.037 236 T HA 0.151 4.497 4.350 -0.007 0.000 0.252 236 T C 0.746 175.392 174.700 -0.091 0.000 1.073 236 T CA -0.091 61.942 62.100 -0.112 0.000 1.091 236 T CB 0.299 69.108 68.868 -0.098 0.000 0.935 236 T HN 0.571 nan 8.240 nan 0.000 0.488 237 R N 0.200 120.649 120.500 -0.086 0.000 2.584 237 R HA 0.666 5.002 4.340 -0.007 0.000 0.276 237 R C -2.215 174.041 176.300 -0.073 0.000 1.046 237 R CA -0.595 55.458 56.100 -0.078 0.000 0.906 237 R CB 1.920 32.182 30.300 -0.063 0.000 1.215 237 R HN 0.241 nan 8.270 nan 0.000 0.449 238 A N 3.580 126.350 122.820 -0.083 0.000 2.356 238 A HA 0.542 4.857 4.320 -0.007 0.000 0.310 238 A C -1.079 176.469 177.584 -0.060 0.000 1.075 238 A CA -0.760 51.240 52.037 -0.061 0.000 0.746 238 A CB 1.491 20.452 19.000 -0.066 0.000 1.221 238 A HN 0.737 nan 8.150 nan 0.000 0.443 239 R N 2.199 122.666 120.500 -0.054 0.000 2.196 239 R HA 0.579 4.915 4.340 -0.007 0.000 0.340 239 R C -1.308 174.974 176.300 -0.030 0.000 1.043 239 R CA 0.028 56.072 56.100 -0.093 0.000 0.883 239 R CB -0.062 30.087 30.300 -0.253 0.000 1.078 239 R HN 0.630 nan 8.270 nan 0.000 0.462 240 I N 3.853 124.440 120.570 0.028 0.000 2.378 240 I HA 0.365 4.531 4.170 -0.007 0.000 0.291 240 I C 0.273 176.438 176.117 0.079 0.000 0.992 240 I CA -0.826 60.507 61.300 0.055 0.000 1.154 240 I CB 1.976 40.018 38.000 0.069 0.000 1.315 240 I HN 0.695 nan 8.210 nan 0.000 0.448 241 A N 6.536 129.382 122.820 0.043 0.000 2.540 241 A HA 0.440 4.756 4.320 -0.007 0.000 0.239 241 A C 0.050 177.628 177.584 -0.009 0.000 1.061 241 A CA -0.085 51.972 52.037 0.034 0.000 0.758 241 A CB 0.069 19.064 19.000 -0.009 0.000 0.991 241 A HN 0.677 nan 8.150 nan 0.000 0.502 242 V N 0.587 120.507 119.914 0.010 0.000 3.046 242 V HA 0.902 5.018 4.120 -0.007 0.000 0.316 242 V C -0.418 175.659 176.094 -0.029 0.000 1.104 242 V CA -0.652 61.639 62.300 -0.014 0.000 1.006 242 V CB 1.711 33.547 31.823 0.021 0.000 1.058 242 V HN 1.085 nan 8.190 nan 0.000 0.440 243 E N 1.391 121.573 120.200 -0.031 0.000 2.320 243 E HA 0.677 5.023 4.350 -0.007 0.000 0.264 243 E C -3.058 173.537 176.600 -0.008 0.000 0.923 243 E CA -2.596 53.786 56.400 -0.030 0.000 0.796 243 E CB 1.910 31.573 29.700 -0.061 0.000 1.262 243 E HN 0.471 nan 8.360 nan 0.000 0.428 244 P HA 0.012 nan 4.420 nan 0.000 0.264 244 P C -0.894 176.390 177.300 -0.027 0.000 1.183 244 P CA 0.252 63.342 63.100 -0.016 0.000 0.763 244 P CB 0.557 32.244 31.700 -0.021 0.000 0.807 245 A N 6.035 128.852 122.820 -0.006 0.000 2.404 245 A HA 0.399 4.714 4.320 -0.007 0.000 0.273 245 A C -1.790 175.726 177.584 -0.113 0.000 1.144 245 A CA -1.072 50.961 52.037 -0.008 0.000 0.806 245 A CB -0.868 18.185 19.000 0.088 0.000 1.080 245 A HN 0.400 nan 8.150 nan 0.000 0.509 246 P HA 0.283 nan 4.420 nan 0.000 0.272 246 P C 0.635 177.782 177.300 -0.255 0.000 1.223 246 P CA 0.165 63.056 63.100 -0.349 0.000 0.784 246 P CB 1.315 32.672 31.700 -0.571 0.000 0.923 247 A N 3.240 125.927 122.820 -0.222 0.000 1.935 247 A HA 0.045 4.361 4.320 -0.007 0.000 0.214 247 A C 1.066 178.535 177.584 -0.192 0.000 1.178 247 A CA 0.957 52.898 52.037 -0.159 0.000 0.640 247 A CB -0.108 18.797 19.000 -0.158 0.000 0.825 247 A HN 0.557 nan 8.150 nan 0.000 0.447 248 R N -2.088 118.157 120.500 -0.426 0.000 2.808 248 R HA 0.660 4.995 4.340 -0.007 0.000 0.272 248 R C -1.399 174.656 176.300 -0.409 0.000 0.995 248 R CA -0.249 55.567 56.100 -0.473 0.000 0.917 248 R CB 2.100 31.918 30.300 -0.803 0.000 1.217 248 R HN 0.224 nan 8.270 nan 0.000 0.471 249 A N 1.833 124.568 122.820 -0.142 0.000 2.319 249 A HA 0.477 4.793 4.320 -0.007 0.000 0.310 249 A C -0.731 176.931 177.584 0.129 0.000 1.152 249 A CA -0.647 51.346 52.037 -0.074 0.000 0.783 249 A CB 1.127 19.935 19.000 -0.319 0.000 1.184 249 A HN 0.560 nan 8.150 nan 0.000 0.474 250 R N 2.251 122.911 120.500 0.267 0.000 2.316 250 R HA 0.297 4.633 4.340 -0.007 0.000 0.314 250 R C -1.336 175.107 176.300 0.238 0.000 1.069 250 R CA -0.243 56.016 56.100 0.264 0.000 0.959 250 R CB 0.161 30.567 30.300 0.177 0.000 0.987 250 R HN 0.676 nan 8.270 nan 0.000 0.446 251 W N 6.766 128.114 121.300 0.079 0.000 2.424 251 W HA 0.503 5.159 4.660 -0.007 0.000 0.318 251 W C -1.612 175.075 176.519 0.280 0.000 1.016 251 W CA -1.125 56.291 57.345 0.120 0.000 1.268 251 W CB 1.130 30.698 29.460 0.180 0.000 1.297 251 W HN 0.330 nan 8.180 nan 0.000 0.428 252 V N 7.856 128.081 119.914 0.517 0.000 2.769 252 V HA 0.669 4.785 4.120 -0.007 0.000 0.312 252 V C -0.813 175.361 176.094 0.134 0.000 1.061 252 V CA -0.932 61.563 62.300 0.324 0.000 0.931 252 V CB 2.147 34.087 31.823 0.195 0.000 1.010 252 V HN 0.480 nan 8.190 nan 0.000 0.433 253 R N 5.034 125.555 120.500 0.034 0.000 2.599 253 R HA 0.668 5.004 4.340 -0.007 0.000 0.295 253 R C -1.866 174.586 176.300 0.254 0.000 0.963 253 R CA -0.832 55.273 56.100 0.008 0.000 0.883 253 R CB 1.884 31.951 30.300 -0.388 0.000 1.171 253 R HN 0.414 nan 8.270 nan 0.000 0.450 254 L N 2.972 124.336 121.223 0.234 0.000 2.346 254 L HA 0.506 4.842 4.340 -0.007 0.000 0.276 254 L C -0.423 176.623 176.870 0.293 0.000 1.006 254 L CA -0.880 54.025 54.840 0.108 0.000 0.817 254 L CB 1.952 43.994 42.059 -0.027 0.000 1.272 254 L HN 0.333 nan 8.230 nan 0.000 0.421 255 V N 3.845 123.894 119.914 0.225 0.000 2.483 255 V HA 0.530 4.646 4.120 -0.007 0.000 0.295 255 V C -0.914 175.149 176.094 -0.051 0.000 1.035 255 V CA -0.688 61.745 62.300 0.221 0.000 0.896 255 V CB 1.539 33.524 31.823 0.270 0.000 0.986 255 V HN 0.549 nan 8.190 nan 0.000 0.447 256 Y N 1.141 121.568 120.300 0.212 0.000 2.512 256 Y HA 0.446 4.992 4.550 -0.007 0.000 0.348 256 Y C 1.076 177.074 175.900 0.165 0.000 0.990 256 Y CA -0.675 57.555 58.100 0.216 0.000 1.033 256 Y CB 2.503 41.169 38.460 0.342 0.000 1.259 256 Y HN 0.669 nan 8.280 nan 0.000 0.461 257 T N -3.818 110.904 114.554 0.280 0.000 3.001 257 T HA 0.084 4.430 4.350 -0.007 0.000 0.251 257 T C -0.162 174.753 174.700 0.358 0.000 1.040 257 T CA 0.093 62.326 62.100 0.222 0.000 0.985 257 T CB 0.092 68.999 68.868 0.066 0.000 1.011 257 T HN 0.450 nan 8.240 nan 0.000 0.509 258 D N 0.529 121.158 120.400 0.380 0.000 2.373 258 D HA 0.297 4.933 4.640 -0.007 0.000 0.227 258 D C 0.424 176.868 176.300 0.240 0.000 1.091 258 D CA -1.306 52.877 54.000 0.305 0.000 0.840 258 D CB 0.691 41.623 40.800 0.220 0.000 1.060 258 D HN 0.029 nan 8.370 nan 0.000 0.502 259 F N 4.381 124.330 119.950 -0.003 0.000 2.134 259 F HA -0.113 4.410 4.527 -0.007 0.000 0.299 259 F C 2.019 177.752 175.800 -0.111 0.000 1.097 259 F CA 1.814 59.599 58.000 -0.359 0.000 1.264 259 F CB -0.098 38.681 39.000 -0.369 0.000 1.001 259 F HN 0.490 nan 8.300 nan 0.000 0.479 260 A N 0.460 123.318 122.820 0.063 0.000 1.892 260 A HA -0.181 4.135 4.320 -0.007 0.000 0.218 260 A C 2.425 179.937 177.584 -0.120 0.000 1.188 260 A CA 2.207 54.235 52.037 -0.014 0.000 0.631 260 A CB -1.627 17.420 19.000 0.078 0.000 0.822 260 A HN 0.526 nan 8.150 nan 0.000 0.447 261 A N -1.257 121.539 122.820 -0.040 0.000 1.898 261 A HA 0.035 4.351 4.320 -0.007 0.000 0.216 261 A C 2.051 179.458 177.584 -0.296 0.000 1.181 261 A CA 1.547 53.578 52.037 -0.011 0.000 0.620 261 A CB -0.726 18.410 19.000 0.227 0.000 0.819 261 A HN 0.796 nan 8.150 nan 0.000 0.442 262 F N 2.289 121.786 119.950 -0.755 0.000 2.069 262 F HA -0.242 4.280 4.527 -0.007 0.000 0.298 262 F C 2.692 178.027 175.800 -0.775 0.000 1.113 262 F CA 2.373 59.635 58.000 -1.229 0.000 1.214 262 F CB -0.547 37.880 39.000 -0.954 0.000 0.978 262 F HN 0.299 nan 8.300 nan 0.000 0.474 263 S N 0.795 115.899 115.700 -0.993 0.000 2.383 263 S HA -0.065 4.401 4.470 -0.007 0.000 0.227 263 S C 2.276 176.618 174.600 -0.431 0.000 1.026 263 S CA 0.727 58.431 58.200 -0.826 0.000 0.981 263 S CB -1.303 61.397 63.200 -0.832 0.000 0.818 263 S HN 0.522 nan 8.310 nan 0.000 0.472 264 A N 2.289 124.913 122.820 -0.325 0.000 1.908 264 A HA -0.134 4.182 4.320 -0.007 0.000 0.218 264 A C 1.952 179.432 177.584 -0.172 0.000 1.181 264 A CA 1.858 53.789 52.037 -0.176 0.000 0.627 264 A CB -0.924 18.015 19.000 -0.101 0.000 0.818 264 A HN 0.499 nan 8.150 nan 0.000 0.445 265 D N -0.713 119.552 120.400 -0.225 0.000 2.149 265 D HA -0.091 4.545 4.640 -0.007 0.000 0.201 265 D C 2.219 178.395 176.300 -0.207 0.000 0.972 265 D CA 1.079 54.997 54.000 -0.137 0.000 0.835 265 D CB -0.362 40.439 40.800 0.002 0.000 0.966 265 D HN 0.575 nan 8.370 nan 0.000 0.476 266 Q N 0.290 119.859 119.800 -0.384 0.000 2.124 266 Q HA -0.147 4.189 4.340 -0.007 0.000 0.202 266 Q C 1.921 177.736 176.000 -0.309 0.000 0.977 266 Q CA 0.991 56.564 55.803 -0.384 0.000 0.850 266 Q CB -0.005 28.422 28.738 -0.518 0.000 0.901 266 Q HN 0.443 nan 8.270 nan 0.000 0.429 267 E N 0.272 120.324 120.200 -0.246 0.000 2.072 267 E HA -0.155 4.191 4.350 -0.007 0.000 0.190 267 E C 2.017 178.542 176.600 -0.126 0.000 0.982 267 E CA 0.442 56.735 56.400 -0.179 0.000 0.803 267 E CB -0.032 29.601 29.700 -0.112 0.000 0.755 267 E HN 0.173 nan 8.360 nan 0.000 0.453 268 R N 0.822 121.260 120.500 -0.104 0.000 2.091 268 R HA -0.133 4.203 4.340 -0.007 0.000 0.238 268 R C 2.256 178.522 176.300 -0.057 0.000 1.136 268 R CA 1.090 57.156 56.100 -0.056 0.000 0.959 268 R CB -0.152 30.130 30.300 -0.031 0.000 0.856 268 R HN 0.166 nan 8.270 nan 0.000 0.437 269 L N -0.292 120.864 121.223 -0.112 0.000 2.201 269 L HA -0.087 4.249 4.340 -0.007 0.000 0.212 269 L C 2.023 178.757 176.870 -0.226 0.000 1.105 269 L CA 1.604 56.361 54.840 -0.137 0.000 0.775 269 L CB -0.182 41.770 42.059 -0.178 0.000 0.913 269 L HN 0.410 nan 8.230 nan 0.000 0.440 270 T N -3.914 110.462 114.554 -0.296 0.000 3.054 270 T HA 0.391 4.737 4.350 -0.007 0.000 0.255 270 T C 0.707 175.515 174.700 0.180 0.000 1.035 270 T CA 0.044 61.930 62.100 -0.356 0.000 0.941 270 T CB 0.158 68.632 68.868 -0.657 0.000 1.026 270 T HN 0.125 nan 8.240 nan 0.000 0.533 271 A N 3.630 126.518 122.820 0.112 0.000 2.425 271 A HA 0.577 4.892 4.320 -0.007 0.000 0.249 271 A C -2.193 175.476 177.584 0.141 0.000 1.084 271 A CA -1.489 50.622 52.037 0.123 0.000 0.781 271 A CB -0.052 18.962 19.000 0.023 0.000 1.019 271 A HN 0.319 nan 8.150 nan 0.000 0.490 272 P HA 0.172 nan 4.420 nan 0.000 0.271 272 P C -0.384 176.765 177.300 -0.251 0.000 1.216 272 P CA -0.000 62.828 63.100 -0.454 0.000 0.776 272 P CB 0.642 32.091 31.700 -0.418 0.000 0.881 280 S N -0.121 115.356 115.700 -0.372 0.000 2.585 280 S HA 0.772 5.238 4.470 -0.007 0.000 0.277 280 S C -0.851 173.410 174.600 -0.566 0.000 1.241 280 S CA -0.231 57.797 58.200 -0.287 0.000 1.041 280 S CB 0.244 63.355 63.200 -0.148 0.000 0.987 280 S HN 0.289 nan 8.310 nan 0.000 0.512 281 F N 0.997 120.940 119.950 -0.012 0.000 2.618 281 F HA 0.636 5.159 4.527 -0.006 0.000 0.332 281 F C 1.229 177.059 175.800 0.050 0.000 1.061 281 F CA -0.518 57.503 58.000 0.034 0.000 0.974 281 F CB 0.952 39.974 39.000 0.037 0.000 1.310 281 F HN 0.729 nan 8.300 nan 0.000 0.491 282 G N 0.426 109.400 108.800 0.291 0.000 2.583 282 G HA2 0.282 4.238 3.960 -0.007 0.000 0.275 282 G HA3 0.282 4.238 3.960 -0.007 0.000 0.275 282 G C -1.955 173.053 174.900 0.179 0.000 1.342 282 G CA -0.719 44.488 45.100 0.179 0.000 1.030 282 G HN 0.459 nan 8.290 nan 0.000 0.520 283 P HA 0.018 nan 4.420 nan 0.000 0.220 283 P C 0.833 178.214 177.300 0.136 0.000 1.152 283 P CA 0.599 63.765 63.100 0.111 0.000 0.812 283 P CB 0.115 31.862 31.700 0.080 0.000 0.792 284 M N 0.104 119.800 119.600 0.161 0.000 2.260 284 M HA 0.007 4.483 4.480 -0.007 0.000 0.348 284 M C 1.261 177.723 176.300 0.269 0.000 1.342 284 M CA 0.732 56.141 55.300 0.181 0.000 1.040 284 M CB -0.344 32.331 32.600 0.126 0.000 1.810 284 M HN -0.125 nan 8.290 nan 0.000 0.453 285 S N 2.561 118.385 115.700 0.207 0.000 2.470 285 S HA 0.024 4.490 4.470 -0.007 0.000 0.225 285 S C -0.014 174.788 174.600 0.338 0.000 1.006 285 S CA 0.440 58.762 58.200 0.203 0.000 0.934 285 S CB 0.012 63.281 63.200 0.114 0.000 0.778 285 S HN 0.702 nan 8.310 nan 0.000 0.517 286 Y N 0.094 120.512 120.300 0.196 0.000 2.436 286 Y HA 0.496 5.042 4.550 -0.007 0.000 0.327 286 Y C -2.114 173.831 175.900 0.076 0.000 1.138 286 Y CA -0.887 57.320 58.100 0.178 0.000 1.042 286 Y CB 1.132 39.633 38.460 0.068 0.000 1.302 286 Y HN -0.223 nan 8.280 nan 0.000 0.439 287 V N 6.380 126.084 119.914 -0.350 0.000 2.524 287 V HA 0.460 4.576 4.120 -0.007 0.000 0.297 287 V C -0.727 174.939 176.094 -0.712 0.000 1.035 287 V CA -0.588 61.453 62.300 -0.433 0.000 0.867 287 V CB 1.573 33.070 31.823 -0.544 0.000 1.004 287 V HN 0.893 nan 8.190 nan 0.000 0.426 288 E N 1.976 121.853 120.200 -0.539 0.000 2.449 288 E HA 0.887 5.233 4.350 -0.007 0.000 0.254 288 E C -0.228 176.416 176.600 0.074 0.000 0.907 288 E CA -0.847 55.310 56.400 -0.404 0.000 0.840 288 E CB 2.855 32.291 29.700 -0.440 0.000 1.459 288 E HN 0.788 nan 8.360 nan 0.000 0.407 289 G N -0.255 108.714 108.800 0.282 0.000 2.660 289 G HA2 0.535 4.491 3.960 -0.007 0.000 0.290 289 G HA3 0.535 4.491 3.960 -0.007 0.000 0.290 289 G C -1.456 173.623 174.900 0.298 0.000 1.432 289 G CA -0.540 44.812 45.100 0.420 0.000 0.807 289 G HN 0.437 nan 8.290 nan 0.000 0.485 290 S N -1.469 114.336 115.700 0.174 0.000 2.564 290 S HA 0.777 5.243 4.470 -0.007 0.000 0.274 290 S C -1.136 173.239 174.600 -0.376 0.000 1.124 290 S CA -0.804 57.306 58.200 -0.150 0.000 0.869 290 S CB 1.895 64.918 63.200 -0.296 0.000 1.105 290 S HN 0.924 nan 8.310 nan 0.000 0.472 291 V N 1.878 121.433 119.914 -0.598 0.000 2.459 291 V HA 0.593 4.708 4.120 -0.007 0.000 0.295 291 V C -1.379 174.239 176.094 -0.793 0.000 1.029 291 V CA -0.526 61.376 62.300 -0.664 0.000 0.874 291 V CB 0.781 32.068 31.823 -0.893 0.000 0.985 291 V HN 0.836 nan 8.190 nan 0.000 0.438 292 F N 3.574 123.332 119.950 -0.321 0.000 2.449 292 F HA 0.582 5.105 4.527 -0.007 0.000 0.342 292 F C 0.229 175.897 175.800 -0.221 0.000 1.127 292 F CA -0.971 56.902 58.000 -0.211 0.000 0.975 292 F CB 1.898 40.795 39.000 -0.172 0.000 1.146 292 F HN 0.415 nan 8.300 nan 0.000 0.444 293 V N 0.685 120.607 119.914 0.014 0.000 2.649 293 V HA 0.274 4.389 4.120 -0.007 0.000 0.292 293 V C 1.014 177.114 176.094 0.009 0.000 1.055 293 V CA -0.559 61.738 62.300 -0.004 0.000 1.023 293 V CB 1.269 33.106 31.823 0.023 0.000 0.992 293 V HN 0.854 nan 8.190 nan 0.000 0.480 294 N N 2.341 121.030 118.700 -0.018 0.000 2.104 294 N HA -0.253 4.482 4.740 -0.007 0.000 0.190 294 N C 1.687 177.191 175.510 -0.010 0.000 1.024 294 N CA 2.164 55.200 53.050 -0.024 0.000 0.853 294 N CB -0.295 38.174 38.487 -0.030 0.000 1.008 294 N HN 0.966 nan 8.380 nan 0.000 0.424 295 Q N 0.215 120.016 119.800 0.001 0.000 2.112 295 Q HA -0.087 4.249 4.340 -0.007 0.000 0.206 295 Q C 1.013 177.020 176.000 0.012 0.000 0.987 295 Q CA 2.115 57.922 55.803 0.005 0.000 0.858 295 Q CB -0.385 28.359 28.738 0.010 0.000 0.905 295 Q HN 0.480 nan 8.270 nan 0.000 0.420 296 S N -1.235 114.482 115.700 0.027 0.000 2.588 296 S HA 0.170 4.636 4.470 -0.007 0.000 0.245 296 S C 1.089 175.710 174.600 0.035 0.000 1.021 296 S CA -0.219 58.003 58.200 0.036 0.000 1.006 296 S CB 0.147 63.382 63.200 0.058 0.000 0.830 296 S HN 0.322 nan 8.310 nan 0.000 0.468 297 L N 2.489 123.715 121.223 0.004 0.000 1.971 297 L HA 0.009 4.345 4.340 -0.007 0.000 0.215 297 L C 2.604 179.417 176.870 -0.095 0.000 1.072 297 L CA 2.445 57.260 54.840 -0.042 0.000 0.758 297 L CB -1.295 40.716 42.059 -0.081 0.000 0.889 297 L HN 0.429 nan 8.230 nan 0.000 0.433 298 A N -1.769 121.004 122.820 -0.079 0.000 1.883 298 A HA -0.243 4.073 4.320 -0.007 0.000 0.217 298 A C 2.272 179.827 177.584 -0.049 0.000 1.186 298 A CA 2.577 54.564 52.037 -0.084 0.000 0.624 298 A CB -1.351 17.616 19.000 -0.056 0.000 0.822 298 A HN 0.561 nan 8.150 nan 0.000 0.444 299 T N 0.196 114.745 114.554 -0.008 0.000 2.746 299 T HA -0.122 4.224 4.350 -0.007 0.000 0.267 299 T C 1.468 176.202 174.700 0.057 0.000 1.039 299 T CA 1.572 63.688 62.100 0.026 0.000 1.142 299 T CB -0.403 68.487 68.868 0.038 0.000 0.866 299 T HN 0.488 nan 8.240 nan 0.000 0.444 300 D N 0.979 121.428 120.400 0.081 0.000 2.149 300 D HA 0.052 4.688 4.640 -0.007 0.000 0.201 300 D C 2.182 178.582 176.300 0.168 0.000 0.972 300 D CA 0.552 54.661 54.000 0.182 0.000 0.835 300 D CB -0.358 40.632 40.800 0.317 0.000 0.966 300 D HN 0.308 nan 8.370 nan 0.000 0.476 301 L N 0.870 122.046 121.223 -0.079 0.000 2.017 301 L HA -0.154 4.182 4.340 -0.007 0.000 0.208 301 L C 2.560 179.476 176.870 0.076 0.000 1.073 301 L CA 1.232 55.961 54.840 -0.184 0.000 0.745 301 L CB -0.457 41.321 42.059 -0.468 0.000 0.894 301 L HN -0.021 nan 8.230 nan 0.000 0.432 302 A N 0.103 122.943 122.820 0.032 0.000 1.940 302 A HA -0.202 4.114 4.320 -0.007 0.000 0.219 302 A C 1.893 179.533 177.584 0.094 0.000 1.176 302 A CA 1.886 53.959 52.037 0.061 0.000 0.631 302 A CB -0.544 18.473 19.000 0.028 0.000 0.814 302 A HN 0.454 nan 8.150 nan 0.000 0.446 303 N N -0.072 118.696 118.700 0.114 0.000 2.515 303 N HA -0.074 4.662 4.740 -0.007 0.000 0.185 303 N C 1.666 177.273 175.510 0.160 0.000 1.109 303 N CA 1.420 54.547 53.050 0.129 0.000 0.903 303 N CB -0.566 37.999 38.487 0.131 0.000 0.969 303 N HN 0.731 nan 8.380 nan 0.000 0.450 304 T N -2.863 111.812 114.554 0.201 0.000 2.881 304 T HA -0.030 4.316 4.350 -0.007 0.000 0.270 304 T C 1.672 176.454 174.700 0.138 0.000 1.068 304 T CA 1.293 63.517 62.100 0.207 0.000 1.131 304 T CB -0.431 68.580 68.868 0.239 0.000 0.871 304 T HN 0.277 nan 8.240 nan 0.000 0.479 305 G N 0.184 109.041 108.800 0.094 0.000 2.184 305 G HA2 -0.308 3.648 3.960 -0.007 0.000 0.264 305 G HA3 -0.308 3.648 3.960 -0.007 0.000 0.264 305 G C 0.369 175.234 174.900 -0.058 0.000 0.975 305 G CA 0.452 45.573 45.100 0.034 0.000 0.642 305 G HN 0.587 nan 8.290 nan 0.000 0.536 306 F N -0.138 119.650 119.950 -0.271 0.000 2.490 306 F HA 0.596 5.119 4.527 -0.007 0.000 0.280 306 F C 0.964 176.466 175.800 -0.497 0.000 1.030 306 F CA -0.341 57.335 58.000 -0.539 0.000 1.367 306 F CB 0.343 38.861 39.000 -0.803 0.000 1.131 306 F HN -0.020 nan 8.300 nan 0.000 0.632 307 F N 1.757 121.731 119.950 0.041 0.000 2.399 307 F HA 0.280 4.803 4.527 -0.007 0.000 0.342 307 F C 1.043 176.769 175.800 -0.123 0.000 1.106 307 F CA -0.828 57.114 58.000 -0.095 0.000 1.196 307 F CB 0.383 39.275 39.000 -0.180 0.000 1.163 307 F HN -0.108 nan 8.300 nan 0.000 0.547 308 T N -1.667 112.934 114.554 0.078 0.000 2.828 308 T HA 0.111 4.457 4.350 -0.007 0.000 0.290 308 T C 0.916 175.631 174.700 0.024 0.000 1.019 308 T CA -0.788 61.327 62.100 0.025 0.000 1.031 308 T CB 0.827 69.703 68.868 0.012 0.000 1.001 308 T HN 0.555 nan 8.240 nan 0.000 0.531 309 D N 0.774 121.178 120.400 0.006 0.000 2.178 309 D HA -0.100 4.536 4.640 -0.007 0.000 0.201 309 D C 2.289 178.582 176.300 -0.012 0.000 0.980 309 D CA 1.479 55.475 54.000 -0.007 0.000 0.842 309 D CB -0.393 40.403 40.800 -0.005 0.000 0.948 309 D HN 0.749 nan 8.370 nan 0.000 0.472 310 A N 1.500 124.322 122.820 0.003 0.000 1.902 310 A HA -0.188 4.128 4.320 -0.007 0.000 0.217 310 A C 1.845 179.440 177.584 0.017 0.000 1.181 310 A CA 1.515 53.559 52.037 0.011 0.000 0.623 310 A CB -0.234 18.779 19.000 0.022 0.000 0.818 310 A HN 0.027 nan 8.150 nan 0.000 0.443 311 D N -0.099 120.315 120.400 0.024 0.000 2.097 311 D HA -0.109 4.527 4.640 -0.007 0.000 0.195 311 D C 2.122 178.301 176.300 -0.202 0.000 0.989 311 D CA 1.478 55.457 54.000 -0.035 0.000 0.827 311 D CB -0.667 40.067 40.800 -0.111 0.000 0.966 311 D HN 0.205 nan 8.370 nan 0.000 0.456 312 V N 1.783 121.578 119.914 -0.197 0.000 2.252 312 V HA -0.295 3.821 4.120 -0.007 0.000 0.249 312 V C 2.615 178.623 176.094 -0.143 0.000 1.056 312 V CA 2.063 64.222 62.300 -0.235 0.000 1.022 312 V CB -0.963 30.772 31.823 -0.147 0.000 0.641 312 V HN 0.207 nan 8.190 nan 0.000 0.445 313 A N -0.327 122.451 122.820 -0.069 0.000 1.917 313 A HA -0.274 4.041 4.320 -0.007 0.000 0.219 313 A C 2.370 179.958 177.584 0.008 0.000 1.182 313 A CA 2.156 54.176 52.037 -0.029 0.000 0.633 313 A CB -0.544 18.449 19.000 -0.012 0.000 0.819 313 A HN 0.537 nan 8.150 nan 0.000 0.448 314 R N -0.847 119.677 120.500 0.040 0.000 2.092 314 R HA -0.007 4.328 4.340 -0.007 0.000 0.231 314 R C 1.978 178.455 176.300 0.294 0.000 1.119 314 R CA 1.541 57.731 56.100 0.151 0.000 0.970 314 R CB -0.406 29.954 30.300 0.101 0.000 0.864 314 R HN 0.602 nan 8.270 nan 0.000 0.440 315 I N -0.065 120.608 120.570 0.172 0.000 2.286 315 I HA -0.218 3.948 4.170 -0.007 0.000 0.245 315 I C 2.195 178.269 176.117 -0.071 0.000 1.104 315 I CA 0.862 62.194 61.300 0.053 0.000 1.397 315 I CB -0.209 37.648 38.000 -0.237 0.000 1.072 315 I HN -0.067 nan 8.210 nan 0.000 0.417 316 V N 1.272 121.133 119.914 -0.089 0.000 2.282 316 V HA -0.352 3.764 4.120 -0.007 0.000 0.249 316 V C 2.761 178.832 176.094 -0.037 0.000 1.057 316 V CA 2.167 64.420 62.300 -0.077 0.000 1.032 316 V CB -1.160 30.620 31.823 -0.072 0.000 0.645 316 V HN 0.517 nan 8.190 nan 0.000 0.447 317 A N -0.165 122.657 122.820 0.003 0.000 1.877 317 A HA -0.207 4.109 4.320 -0.007 0.000 0.216 317 A C 2.178 179.770 177.584 0.014 0.000 1.186 317 A CA 2.139 54.190 52.037 0.023 0.000 0.620 317 A CB -0.627 18.408 19.000 0.059 0.000 0.822 317 A HN 0.467 nan 8.150 nan 0.000 0.443 318 L N -0.026 121.204 121.223 0.013 0.000 2.012 318 L HA -0.139 4.197 4.340 -0.007 0.000 0.210 318 L C 2.662 179.471 176.870 -0.102 0.000 1.073 318 L CA 2.458 57.245 54.840 -0.089 0.000 0.748 318 L CB -0.928 40.922 42.059 -0.350 0.000 0.891 318 L HN 0.358 nan 8.230 nan 0.000 0.431 319 A N -0.453 122.305 122.820 -0.103 0.000 1.917 319 A HA -0.146 4.170 4.320 -0.007 0.000 0.219 319 A C 2.361 179.916 177.584 -0.048 0.000 1.182 319 A CA 1.865 53.853 52.037 -0.082 0.000 0.633 319 A CB -1.707 17.239 19.000 -0.090 0.000 0.819 319 A HN 0.577 nan 8.150 nan 0.000 0.448 320 G N -0.652 108.126 108.800 -0.036 0.000 2.418 320 G HA2 -0.197 3.758 3.960 -0.007 0.000 0.217 320 G HA3 -0.197 3.758 3.960 -0.007 0.000 0.217 320 G C 1.415 176.308 174.900 -0.013 0.000 1.158 320 G CA 1.010 46.098 45.100 -0.021 0.000 0.771 320 G HN 0.671 nan 8.290 nan 0.000 0.545 321 E N 0.009 120.202 120.200 -0.013 0.000 2.077 321 E HA -0.066 4.280 4.350 -0.007 0.000 0.193 321 E C 2.560 179.156 176.600 -0.006 0.000 0.989 321 E CA 0.574 56.971 56.400 -0.005 0.000 0.800 321 E CB 0.005 29.705 29.700 0.000 0.000 0.746 321 E HN 0.123 nan 8.360 nan 0.000 0.452 322 R N 0.619 121.109 120.500 -0.016 0.000 2.297 322 R HA 0.038 4.374 4.340 -0.007 0.000 0.197 322 R C 0.409 176.710 176.300 0.003 0.000 0.943 322 R CA 0.163 56.260 56.100 -0.005 0.000 1.038 322 R CB -0.689 29.604 30.300 -0.011 0.000 0.957 322 R HN 0.145 nan 8.270 nan 0.000 0.484 323 N N 0.285 118.982 118.700 -0.004 0.000 2.740 323 N HA -0.189 4.547 4.740 -0.007 0.000 0.248 323 N C -1.186 174.325 175.510 0.001 0.000 1.062 323 N CA 0.784 53.834 53.050 -0.001 0.000 0.704 323 N CB -0.891 37.599 38.487 0.005 0.000 0.968 323 N HN 0.356 nan 8.380 nan 0.000 0.547 324 A N -0.226 122.590 122.820 -0.008 0.000 2.328 324 A HA 0.533 4.849 4.320 -0.007 0.000 0.284 324 A C 1.527 179.098 177.584 -0.021 0.000 1.160 324 A CA 0.249 52.283 52.037 -0.005 0.000 0.818 324 A CB 0.405 19.395 19.000 -0.017 0.000 1.087 324 A HN 0.653 nan 8.150 nan 0.000 0.504 325 T N -1.003 113.545 114.554 -0.011 0.000 3.067 325 T HA 0.191 4.537 4.350 -0.007 0.000 0.257 325 T C 0.667 175.338 174.700 -0.049 0.000 1.105 325 T CA 1.007 63.095 62.100 -0.020 0.000 1.104 325 T CB -0.511 68.355 68.868 -0.004 0.000 0.925 325 T HN 1.034 nan 8.240 nan 0.000 0.498 326 T N -0.628 113.870 114.554 -0.092 0.000 2.909 326 T HA 0.722 5.068 4.350 -0.007 0.000 0.299 326 T C -1.121 173.331 174.700 -0.415 0.000 1.073 326 T CA -0.774 61.171 62.100 -0.259 0.000 0.999 326 T CB 2.150 70.832 68.868 -0.310 0.000 1.098 326 T HN 0.008 nan 8.240 nan 0.000 0.477 327 V N 2.091 121.698 119.914 -0.512 0.000 2.735 327 V HA 0.598 4.714 4.120 -0.007 0.000 0.310 327 V C -1.487 174.254 176.094 -0.588 0.000 1.061 327 V CA -0.966 61.083 62.300 -0.418 0.000 0.913 327 V CB 1.681 33.402 31.823 -0.169 0.000 1.005 327 V HN 0.944 nan 8.190 nan 0.000 0.428 328 Y N 1.358 121.653 120.300 -0.009 0.000 2.429 328 Y HA 0.711 5.256 4.550 -0.007 0.000 0.342 328 Y C 0.356 176.296 175.900 0.066 0.000 1.004 328 Y CA -0.714 57.219 58.100 -0.279 0.000 1.075 328 Y CB 2.239 40.128 38.460 -0.953 0.000 1.214 328 Y HN 0.526 nan 8.280 nan 0.000 0.455 329 S N 3.186 119.045 115.700 0.265 0.000 2.647 329 S HA 0.603 5.069 4.470 -0.007 0.000 0.300 329 S C -0.990 173.957 174.600 0.579 0.000 1.129 329 S CA -0.570 57.928 58.200 0.498 0.000 1.029 329 S CB 0.277 63.809 63.200 0.553 0.000 1.007 329 S HN 0.584 nan 8.310 nan 0.000 0.484 330 I N 3.805 124.773 120.570 0.662 0.000 2.441 330 I HA 0.300 4.466 4.170 -0.007 0.000 0.287 330 I C 0.541 176.843 176.117 0.309 0.000 1.049 330 I CA -0.150 61.436 61.300 0.478 0.000 1.381 330 I CB 0.997 39.227 38.000 0.382 0.000 1.409 330 I HN 0.635 nan 8.210 nan 0.000 0.523 331 E N 6.028 126.385 120.200 0.262 0.000 2.145 331 E HA 0.691 5.037 4.350 -0.007 0.000 0.270 331 E C -1.419 175.386 176.600 0.342 0.000 0.906 331 E CA -0.622 55.949 56.400 0.284 0.000 0.761 331 E CB 1.533 31.458 29.700 0.374 0.000 1.116 331 E HN 0.735 nan 8.360 nan 0.000 0.408 332 A N 3.039 126.063 122.820 0.340 0.000 2.498 332 A HA 0.713 5.029 4.320 -0.007 0.000 0.298 332 A C -0.547 177.192 177.584 0.259 0.000 1.075 332 A CA -0.595 51.629 52.037 0.310 0.000 0.714 332 A CB 1.873 20.971 19.000 0.162 0.000 1.299 332 A HN 0.620 nan 8.150 nan 0.000 0.407 333 T N -1.024 113.625 114.554 0.159 0.000 2.916 333 T HA 0.741 5.087 4.350 -0.007 0.000 0.292 333 T C -0.956 173.764 174.700 0.033 0.000 1.064 333 T CA -0.644 61.432 62.100 -0.041 0.000 1.011 333 T CB 1.288 69.835 68.868 -0.536 0.000 1.152 333 T HN 0.632 nan 8.240 nan 0.000 0.510 334 L N 2.477 123.720 121.223 0.034 0.000 2.377 334 L HA 0.459 4.795 4.340 -0.007 0.000 0.270 334 L C -0.681 176.250 176.870 0.100 0.000 0.991 334 L CA -0.988 53.897 54.840 0.074 0.000 0.851 334 L CB 1.469 43.577 42.059 0.082 0.000 1.218 334 L HN 0.692 nan 8.230 nan 0.000 0.420 335 N N 3.656 122.378 118.700 0.036 0.000 2.520 335 N HA 0.321 5.057 4.740 -0.007 0.000 0.273 335 N C -1.039 174.522 175.510 0.086 0.000 1.155 335 N CA 0.149 53.177 53.050 -0.037 0.000 0.967 335 N CB 0.936 39.309 38.487 -0.190 0.000 1.092 335 N HN 0.420 nan 8.380 nan 0.000 0.457 336 Y N -1.601 118.636 120.300 -0.105 0.000 2.597 336 Y HA 0.532 5.079 4.550 -0.006 0.000 0.340 336 Y C -0.678 175.180 175.900 -0.069 0.000 1.097 336 Y CA -1.344 56.715 58.100 -0.068 0.000 1.037 336 Y CB 0.896 39.336 38.460 -0.034 0.000 1.305 336 Y HN 0.393 nan 8.280 nan 0.000 0.463 337 D N -0.659 119.746 120.400 0.010 0.000 2.539 337 D HA 0.215 4.850 4.640 -0.007 0.000 0.276 337 D C -0.119 176.175 176.300 -0.010 0.000 1.206 337 D CA -0.702 53.257 54.000 -0.069 0.000 1.081 337 D CB 0.336 41.118 40.800 -0.029 0.000 1.142 337 D HN 0.576 nan 8.370 nan 0.000 0.595 338 N N -0.905 117.786 118.700 -0.014 0.000 2.515 338 N HA 0.113 4.849 4.740 -0.007 0.000 0.191 338 N C -0.086 175.454 175.510 0.050 0.000 1.182 338 N CA 0.120 53.179 53.050 0.015 0.000 0.879 338 N CB -0.334 38.151 38.487 -0.004 0.000 0.984 338 N HN 0.553 nan 8.380 nan 0.000 0.453 339 A N 0.373 123.231 122.820 0.064 0.000 2.555 339 A HA 0.048 4.364 4.320 -0.007 0.000 0.233 339 A C 1.711 179.333 177.584 0.062 0.000 1.060 339 A CA 0.455 52.525 52.037 0.056 0.000 0.759 339 A CB 0.138 19.170 19.000 0.054 0.000 0.995 339 A HN 0.413 nan 8.150 nan 0.000 0.506 340 T N -0.488 114.090 114.554 0.041 0.000 2.833 340 T HA -0.022 4.324 4.350 -0.007 0.000 0.269 340 T C 1.469 176.187 174.700 0.030 0.000 1.054 340 T CA 1.590 63.711 62.100 0.035 0.000 1.135 340 T CB -0.296 68.585 68.868 0.022 0.000 0.869 340 T HN 1.099 nan 8.240 nan 0.000 0.466 341 A N 0.704 123.538 122.820 0.025 0.000 2.218 341 A HA 0.745 5.061 4.320 -0.007 0.000 0.209 341 A C 2.584 180.168 177.584 -0.000 0.000 1.168 341 A CA 0.834 52.876 52.037 0.010 0.000 0.804 341 A CB -0.840 18.163 19.000 0.006 0.000 0.834 341 A HN 0.652 nan 8.150 nan 0.000 0.482 342 A N 0.542 123.380 122.820 0.030 0.000 1.892 342 A HA 0.044 4.360 4.320 -0.007 0.000 0.218 342 A C 2.474 179.964 177.584 -0.157 0.000 1.188 342 A CA 2.156 54.208 52.037 0.025 0.000 0.631 342 A CB -1.018 18.120 19.000 0.230 0.000 0.822 342 A HN 1.055 nan 8.150 nan 0.000 0.447 343 A N -0.451 122.287 122.820 -0.138 0.000 1.902 343 A HA 0.153 4.469 4.320 -0.007 0.000 0.217 343 A C 2.484 179.956 177.584 -0.186 0.000 1.181 343 A CA 2.226 54.116 52.037 -0.245 0.000 0.623 343 A CB -0.931 18.024 19.000 -0.074 0.000 0.818 343 A HN 1.104 nan 8.150 nan 0.000 0.443 344 A N -0.473 122.286 122.820 -0.101 0.000 1.930 344 A HA 0.315 4.630 4.320 -0.007 0.000 0.215 344 A C 2.440 179.979 177.584 -0.075 0.000 1.176 344 A CA 1.611 53.605 52.037 -0.072 0.000 0.632 344 A CB -0.833 18.143 19.000 -0.039 0.000 0.819 344 A HN 0.985 nan 8.150 nan 0.000 0.445 345 A N -0.479 122.293 122.820 -0.078 0.000 1.933 345 A HA 0.029 4.345 4.320 -0.007 0.000 0.218 345 A C 2.181 179.711 177.584 -0.089 0.000 1.175 345 A CA 1.694 53.692 52.037 -0.064 0.000 0.628 345 A CB -0.746 18.227 19.000 -0.044 0.000 0.814 345 A HN 0.331 nan 8.150 nan 0.000 0.444 346 V N 0.462 120.273 119.914 -0.170 0.000 2.358 346 V HA -0.217 3.899 4.120 -0.007 0.000 0.246 346 V C 2.177 178.196 176.094 -0.125 0.000 1.047 346 V CA 2.195 64.373 62.300 -0.203 0.000 1.035 346 V CB -0.741 30.795 31.823 -0.478 0.000 0.658 346 V HN 0.488 nan 8.190 nan 0.000 0.452 347 D N -0.190 120.139 120.400 -0.118 0.000 2.116 347 D HA -0.218 4.418 4.640 -0.007 0.000 0.193 347 D C 2.333 178.612 176.300 -0.035 0.000 0.998 347 D CA 1.547 55.509 54.000 -0.064 0.000 0.836 347 D CB -0.166 40.601 40.800 -0.056 0.000 0.951 347 D HN 0.548 nan 8.370 nan 0.000 0.449 348 Q N -0.039 119.740 119.800 -0.035 0.000 2.083 348 Q HA -0.115 4.221 4.340 -0.007 0.000 0.198 348 Q C 2.081 178.078 176.000 -0.006 0.000 0.969 348 Q CA 0.976 56.769 55.803 -0.016 0.000 0.838 348 Q CB 0.002 28.730 28.738 -0.016 0.000 0.900 348 Q HN 0.219 nan 8.270 nan 0.000 0.436 349 E N 0.856 121.049 120.200 -0.012 0.000 2.051 349 E HA -0.213 4.133 4.350 -0.007 0.000 0.192 349 E C 1.761 178.372 176.600 0.018 0.000 0.991 349 E CA 0.781 57.183 56.400 0.004 0.000 0.799 349 E CB -0.131 29.570 29.700 0.000 0.000 0.748 349 E HN 0.194 nan 8.360 nan 0.000 0.449 350 L N 0.580 121.810 121.223 0.010 0.000 1.994 350 L HA -0.077 4.259 4.340 -0.007 0.000 0.208 350 L C 2.276 179.172 176.870 0.043 0.000 1.071 350 L CA 2.349 57.207 54.840 0.029 0.000 0.745 350 L CB -1.177 40.894 42.059 0.019 0.000 0.892 350 L HN 0.228 nan 8.230 nan 0.000 0.431 351 A N -1.378 121.460 122.820 0.031 0.000 1.917 351 A HA -0.260 4.056 4.320 -0.007 0.000 0.219 351 A C 2.373 179.986 177.584 0.049 0.000 1.182 351 A CA 2.387 54.448 52.037 0.040 0.000 0.633 351 A CB -1.050 17.963 19.000 0.022 0.000 0.819 351 A HN 0.586 nan 8.150 nan 0.000 0.448 352 S N -0.633 115.090 115.700 0.038 0.000 2.355 352 S HA -0.105 4.360 4.470 -0.007 0.000 0.222 352 S C 1.894 176.527 174.600 0.054 0.000 1.031 352 S CA 1.256 59.480 58.200 0.039 0.000 0.993 352 S CB -0.600 62.617 63.200 0.028 0.000 0.859 352 S HN 0.336 nan 8.310 nan 0.000 0.453 353 V N 2.554 122.504 119.914 0.061 0.000 2.255 353 V HA -0.191 3.925 4.120 -0.007 0.000 0.247 353 V C 2.224 178.384 176.094 0.110 0.000 1.051 353 V CA 1.701 64.046 62.300 0.076 0.000 1.018 353 V CB -0.793 31.075 31.823 0.074 0.000 0.641 353 V HN 0.428 nan 8.190 nan 0.000 0.445 354 L N 0.327 121.633 121.223 0.137 0.000 2.131 354 L HA -0.080 4.256 4.340 -0.007 0.000 0.210 354 L C 2.544 179.541 176.870 0.211 0.000 1.092 354 L CA 1.529 56.517 54.840 0.246 0.000 0.759 354 L CB -1.094 41.123 42.059 0.264 0.000 0.903 354 L HN 0.490 nan 8.230 nan 0.000 0.435 355 G N -0.512 108.357 108.800 0.114 0.000 2.509 355 G HA2 -0.220 3.736 3.960 -0.007 0.000 0.218 355 G HA3 -0.220 3.736 3.960 -0.007 0.000 0.218 355 G C 1.590 176.514 174.900 0.040 0.000 1.124 355 G CA 1.134 46.267 45.100 0.055 0.000 0.776 355 G HN 0.473 nan 8.290 nan 0.000 0.547 356 T N -1.532 113.060 114.554 0.064 0.000 3.081 356 T HA 0.412 4.758 4.350 -0.007 0.000 0.250 356 T C 0.943 175.683 174.700 0.067 0.000 1.100 356 T CA -0.246 61.886 62.100 0.052 0.000 1.038 356 T CB -0.023 68.876 68.868 0.051 0.000 0.962 356 T HN 0.085 nan 8.240 nan 0.000 0.516 357 L N 0.348 121.633 121.223 0.103 0.000 2.416 357 L HA 0.563 4.899 4.340 -0.007 0.000 0.263 357 L C 0.641 177.536 176.870 0.043 0.000 1.065 357 L CA -0.957 53.980 54.840 0.162 0.000 0.798 357 L CB 1.463 43.745 42.059 0.371 0.000 1.267 357 L HN -0.025 nan 8.230 nan 0.000 0.467 358 S N -1.298 114.485 115.700 0.139 0.000 2.941 358 S HA 0.208 4.674 4.470 -0.007 0.000 0.251 358 S C -0.409 174.231 174.600 0.067 0.000 1.029 358 S CA -0.589 57.643 58.200 0.052 0.000 1.062 358 S CB -0.141 63.136 63.200 0.128 0.000 0.977 358 S HN 0.454 nan 8.310 nan 0.000 0.552 359 Y N -0.003 120.251 120.300 -0.076 0.000 2.459 359 Y HA 0.504 5.050 4.550 -0.007 0.000 0.349 359 Y C 0.367 176.131 175.900 -0.225 0.000 1.266 359 Y CA -1.159 56.567 58.100 -0.623 0.000 1.483 359 Y CB -0.198 37.864 38.460 -0.662 0.000 1.362 359 Y HN -0.126 nan 8.280 nan 0.000 0.628 360 V N 1.976 121.845 119.914 -0.075 0.000 2.599 360 V HA -0.087 4.029 4.120 -0.007 0.000 0.300 360 V C 0.588 176.774 176.094 0.153 0.000 1.034 360 V CA -0.382 61.911 62.300 -0.010 0.000 1.115 360 V CB 0.297 32.020 31.823 -0.167 0.000 0.934 360 V HN 0.873 nan 8.190 nan 0.000 0.485 361 E N 3.556 123.787 120.200 0.052 0.000 2.652 361 E HA 0.130 4.476 4.350 -0.007 0.000 0.255 361 E C 1.273 178.001 176.600 0.214 0.000 0.952 361 E CA 0.878 57.311 56.400 0.054 0.000 0.947 361 E CB -0.064 29.646 29.700 0.017 0.000 0.912 361 E HN 1.073 nan 8.360 nan 0.000 0.489 362 G N 4.118 113.011 108.800 0.155 0.000 2.179 362 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.260 362 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.260 362 G C 0.179 174.946 174.900 -0.220 0.000 0.977 362 G CA 0.160 45.250 45.100 -0.016 0.000 0.641 362 G HN 0.571 nan 8.290 nan 0.000 0.533 363 F N 1.888 121.856 119.950 0.030 0.000 2.899 363 F HA 0.662 5.185 4.527 -0.007 0.000 0.308 363 F C 1.006 176.665 175.800 -0.234 0.000 1.221 363 F CA 0.070 58.024 58.000 -0.077 0.000 1.265 363 F CB 0.730 39.841 39.000 0.185 0.000 1.253 363 F HN 0.393 nan 8.300 nan 0.000 0.534 364 A N 0.617 123.180 122.820 -0.429 0.000 2.318 364 A HA 0.789 5.104 4.320 -0.007 0.000 0.324 364 A C -1.184 176.094 177.584 -0.511 0.000 1.170 364 A CA -0.325 51.462 52.037 -0.415 0.000 0.810 364 A CB 0.473 19.245 19.000 -0.380 0.000 1.198 364 A HN 0.288 nan 8.150 nan 0.000 0.484 365 F N 1.007 121.017 119.950 0.101 0.000 2.536 365 F HA 0.443 4.966 4.527 -0.007 0.000 0.322 365 F C 0.346 176.281 175.800 0.224 0.000 1.144 365 F CA -0.206 57.910 58.000 0.193 0.000 0.924 365 F CB 2.219 41.461 39.000 0.403 0.000 1.181 365 F HN 0.583 nan 8.300 nan 0.000 0.438 366 Q N 2.938 122.875 119.800 0.229 0.000 2.306 366 Q HA 0.791 5.127 4.340 -0.007 0.000 0.265 366 Q C -0.763 175.239 176.000 0.003 0.000 1.022 366 Q CA -1.243 54.659 55.803 0.164 0.000 0.853 366 Q CB 2.879 31.672 28.738 0.092 0.000 1.327 366 Q HN 0.545 nan 8.270 nan 0.000 0.449 367 R N 0.262 120.770 120.500 0.013 0.000 2.888 367 R HA 0.507 4.843 4.340 -0.007 0.000 0.264 367 R C -1.689 174.697 176.300 0.143 0.000 1.045 367 R CA -0.694 55.357 56.100 -0.082 0.000 0.962 367 R CB 1.666 31.706 30.300 -0.434 0.000 1.210 367 R HN 0.596 nan 8.270 nan 0.000 0.479 368 D N 0.586 121.068 120.400 0.137 0.000 2.602 368 D HA 0.462 5.098 4.640 -0.007 0.000 0.245 368 D C -1.430 174.981 176.300 0.185 0.000 1.325 368 D CA -0.495 53.627 54.000 0.204 0.000 0.952 368 D CB 1.193 42.099 40.800 0.177 0.000 1.317 368 D HN 0.334 nan 8.370 nan 0.000 0.577 369 V N 0.619 120.664 119.914 0.218 0.000 3.141 369 V HA 0.974 5.090 4.120 -0.007 0.000 0.312 369 V C 0.061 176.207 176.094 0.087 0.000 1.157 369 V CA -1.081 61.324 62.300 0.174 0.000 1.041 369 V CB 1.362 33.359 31.823 0.291 0.000 1.071 369 V HN 0.615 nan 8.190 nan 0.000 0.441 370 A N 0.539 123.394 122.820 0.057 0.000 2.462 370 A HA 0.399 4.715 4.320 -0.007 0.000 0.243 370 A C 0.513 178.127 177.584 0.051 0.000 1.076 370 A CA 0.194 52.244 52.037 0.023 0.000 0.773 370 A CB -0.342 18.664 19.000 0.011 0.000 1.010 370 A HN 1.360 nan 8.150 nan 0.000 0.493 371 Y N 2.495 122.731 120.300 -0.106 0.000 2.207 371 Y HA -0.187 4.359 4.550 -0.006 0.000 0.287 371 Y C 2.305 178.147 175.900 -0.097 0.000 1.156 371 Y CA 2.274 60.309 58.100 -0.108 0.000 1.182 371 Y CB -0.512 37.877 38.460 -0.119 0.000 0.979 371 Y HN 0.671 nan 8.280 nan 0.000 0.521 372 A N 0.121 122.824 122.820 -0.195 0.000 1.930 372 A HA 0.000 4.316 4.320 -0.007 0.000 0.217 372 A C 2.451 179.876 177.584 -0.265 0.000 1.175 372 A CA 1.565 53.414 52.037 -0.313 0.000 0.627 372 A CB -1.356 17.540 19.000 -0.173 0.000 0.815 372 A HN 0.557 nan 8.150 nan 0.000 0.443 373 A N -0.964 121.775 122.820 -0.134 0.000 1.902 373 A HA -0.042 4.273 4.320 -0.007 0.000 0.217 373 A C 2.027 179.543 177.584 -0.113 0.000 1.181 373 A CA 1.585 53.576 52.037 -0.078 0.000 0.623 373 A CB -0.701 18.310 19.000 0.018 0.000 0.818 373 A HN 0.703 nan 8.150 nan 0.000 0.443 374 F N 0.670 120.436 119.950 -0.307 0.000 2.102 374 F HA -0.121 4.402 4.527 -0.006 0.000 0.298 374 F C 1.876 177.331 175.800 -0.575 0.000 1.105 374 F CA 1.761 59.433 58.000 -0.547 0.000 1.239 374 F CB -0.321 38.270 39.000 -0.680 0.000 0.991 374 F HN 0.130 nan 8.300 nan 0.000 0.474 375 L N -0.163 120.645 121.223 -0.690 0.000 2.131 375 L HA -0.194 4.142 4.340 -0.007 0.000 0.210 375 L C 1.228 177.700 176.870 -0.663 0.000 1.092 375 L CA 1.689 56.007 54.840 -0.871 0.000 0.759 375 L CB -0.634 40.759 42.059 -1.110 0.000 0.903 375 L HN 0.125 nan 8.230 nan 0.000 0.435 376 D N -0.457 119.660 120.400 -0.473 0.000 2.427 376 D HA -0.016 4.619 4.640 -0.007 0.000 0.224 376 D C 1.928 178.124 176.300 -0.172 0.000 1.157 376 D CA -0.109 53.715 54.000 -0.294 0.000 0.828 376 D CB 0.254 40.906 40.800 -0.247 0.000 0.974 376 D HN 0.178 nan 8.370 nan 0.000 0.498 377 R N -0.680 119.668 120.500 -0.253 0.000 2.127 377 R HA -0.094 4.242 4.340 -0.007 0.000 0.238 377 R C 1.101 177.407 176.300 0.009 0.000 1.134 377 R CA 1.176 57.216 56.100 -0.100 0.000 0.975 377 R CB -0.613 29.594 30.300 -0.155 0.000 0.865 377 R HN 0.100 nan 8.270 nan 0.000 0.447 378 V N 1.031 120.954 119.914 0.015 0.000 3.129 378 V HA -0.120 3.996 4.120 -0.007 0.000 0.259 378 V C 2.213 178.400 176.094 0.156 0.000 1.116 378 V CA 1.592 63.975 62.300 0.138 0.000 1.127 378 V CB -0.698 31.273 31.823 0.246 0.000 0.742 378 V HN 0.456 nan 8.190 nan 0.000 0.474 379 H N 1.707 120.783 119.070 0.010 0.000 2.319 379 H HA -0.140 4.412 4.556 -0.007 0.000 0.297 379 H C 2.249 177.535 175.328 -0.071 0.000 1.097 379 H CA 2.145 58.165 56.048 -0.047 0.000 1.285 379 H CB -0.541 29.157 29.762 -0.107 0.000 1.368 379 H HN 0.331 nan 8.280 nan 0.000 0.495 380 G N -0.108 108.658 108.800 -0.058 0.000 2.442 380 G HA2 -0.334 3.622 3.960 -0.007 0.000 0.219 380 G HA3 -0.334 3.622 3.960 -0.007 0.000 0.219 380 G C 1.676 176.515 174.900 -0.102 0.000 1.141 380 G CA 0.839 45.886 45.100 -0.088 0.000 0.763 380 G HN 0.597 nan 8.290 nan 0.000 0.554 381 E N 0.134 120.313 120.200 -0.035 0.000 2.077 381 E HA -0.169 4.176 4.350 -0.007 0.000 0.193 381 E C 2.274 178.822 176.600 -0.086 0.000 0.989 381 E CA 1.238 57.648 56.400 0.017 0.000 0.800 381 E CB -0.159 29.615 29.700 0.123 0.000 0.746 381 E HN 0.665 nan 8.360 nan 0.000 0.452 382 E N -0.093 119.897 120.200 -0.349 0.000 2.051 382 E HA -0.177 4.169 4.350 -0.007 0.000 0.192 382 E C 2.111 178.359 176.600 -0.588 0.000 0.991 382 E CA 1.417 57.279 56.400 -0.897 0.000 0.799 382 E CB 0.095 29.023 29.700 -1.287 0.000 0.748 382 E HN 0.143 nan 8.360 nan 0.000 0.449 383 V N 1.523 121.145 119.914 -0.485 0.000 2.287 383 V HA -0.311 3.805 4.120 -0.007 0.000 0.248 383 V C 2.550 178.554 176.094 -0.150 0.000 1.053 383 V CA 2.013 64.120 62.300 -0.321 0.000 1.027 383 V CB -0.945 30.692 31.823 -0.312 0.000 0.646 383 V HN 0.482 nan 8.190 nan 0.000 0.447 384 A N -0.412 122.348 122.820 -0.099 0.000 1.877 384 A HA -0.158 4.158 4.320 -0.007 0.000 0.216 384 A C 2.228 179.836 177.584 0.040 0.000 1.186 384 A CA 1.886 53.915 52.037 -0.013 0.000 0.620 384 A CB -0.548 18.460 19.000 0.013 0.000 0.822 384 A HN 0.499 nan 8.150 nan 0.000 0.443 385 L N -0.730 120.542 121.223 0.083 0.000 2.056 385 L HA -0.185 4.151 4.340 -0.007 0.000 0.207 385 L C 2.528 179.523 176.870 0.208 0.000 1.078 385 L CA 1.689 56.652 54.840 0.205 0.000 0.749 385 L CB -0.602 41.705 42.059 0.413 0.000 0.901 385 L HN 0.527 nan 8.230 nan 0.000 0.433 386 N N 0.483 119.273 118.700 0.150 0.000 2.166 386 N HA -0.228 4.508 4.740 -0.007 0.000 0.186 386 N C 1.759 177.322 175.510 0.089 0.000 1.019 386 N CA 1.205 54.346 53.050 0.152 0.000 0.856 386 N CB 0.059 38.571 38.487 0.041 0.000 0.993 386 N HN -0.027 nan 8.380 nan 0.000 0.426 387 K N 0.041 120.468 120.400 0.044 0.000 2.211 387 K HA 0.125 4.441 4.320 -0.007 0.000 0.203 387 K C 1.338 177.967 176.600 0.049 0.000 1.050 387 K CA 0.759 57.067 56.287 0.035 0.000 0.945 387 K CB -0.100 32.408 32.500 0.014 0.000 0.732 387 K HN 0.250 nan 8.250 nan 0.000 0.451 388 L N -0.795 120.468 121.223 0.067 0.000 2.591 388 L HA 0.169 4.505 4.340 -0.007 0.000 0.228 388 L C 0.865 177.780 176.870 0.075 0.000 1.133 388 L CA 0.395 55.276 54.840 0.069 0.000 0.880 388 L CB -0.076 42.030 42.059 0.079 0.000 1.033 388 L HN 0.453 nan 8.230 nan 0.000 0.450 389 G N 0.581 109.435 108.800 0.090 0.000 2.198 389 G HA2 -0.291 3.665 3.960 -0.007 0.000 0.260 389 G HA3 -0.291 3.665 3.960 -0.007 0.000 0.260 389 G C 0.438 175.398 174.900 0.100 0.000 1.025 389 G CA 0.297 45.450 45.100 0.089 0.000 0.769 389 G HN 0.380 nan 8.290 nan 0.000 0.507 390 L N -1.600 119.716 121.223 0.154 0.000 3.014 390 L HA 0.348 4.684 4.340 -0.007 0.000 0.263 390 L C 1.833 178.868 176.870 0.275 0.000 1.207 390 L CA -0.636 54.300 54.840 0.160 0.000 1.017 390 L CB 0.008 42.160 42.059 0.156 0.000 1.360 390 L HN 0.488 nan 8.230 nan 0.000 0.560 391 W N 0.987 122.348 121.300 0.101 0.000 2.728 391 W HA 0.116 4.770 4.660 -0.009 0.000 0.270 391 W C 0.778 177.377 176.519 0.133 0.000 1.150 391 W CA -0.046 57.407 57.345 0.180 0.000 1.518 391 W CB 0.534 30.096 29.460 0.170 0.000 1.069 391 W HN -0.052 nan 8.180 nan 0.000 0.590 392 R N 1.945 122.550 120.500 0.176 0.000 4.556 392 R HA 0.106 4.442 4.340 -0.007 0.000 0.197 392 R C -0.174 176.041 176.300 -0.143 0.000 1.791 392 R CA -0.063 56.036 56.100 -0.001 0.000 1.526 392 R CB -0.203 30.157 30.300 0.100 0.000 1.410 392 R HN -0.117 nan 8.270 nan 0.000 0.826 393 V N -2.601 117.102 119.914 -0.352 0.000 3.141 393 V HA 0.667 4.782 4.120 -0.007 0.000 0.312 393 V C -2.747 172.878 176.094 -0.781 0.000 1.157 393 V CA -3.538 58.503 62.300 -0.433 0.000 1.041 393 V CB 2.272 33.900 31.823 -0.326 0.000 1.071 393 V HN 0.061 nan 8.190 nan 0.000 0.441 394 P HA 0.303 nan 4.420 nan 0.000 0.268 394 P C -1.140 175.700 177.300 -0.768 0.000 1.205 394 P CA 0.514 63.288 63.100 -0.543 0.000 0.771 394 P CB -0.096 31.432 31.700 -0.286 0.000 0.858 395 H N 3.246 122.036 119.070 -0.468 0.000 2.645 395 H HA 0.238 4.789 4.556 -0.007 0.000 0.257 395 H C -1.932 173.219 175.328 -0.295 0.000 1.269 395 H CA -1.818 53.911 56.048 -0.532 0.000 1.409 395 H CB 0.462 29.471 29.762 -1.255 0.000 1.434 395 H HN 0.295 nan 8.280 nan 0.000 0.505 396 P HA -0.031 nan 4.420 nan 0.000 0.220 396 P C -0.568 176.990 177.300 0.430 0.000 1.806 396 P CA -0.355 62.841 63.100 0.160 0.000 0.976 396 P CB -0.209 31.547 31.700 0.094 0.000 1.952 397 W N 1.442 122.840 121.300 0.164 0.000 2.181 397 W HA 0.227 4.884 4.660 -0.005 0.000 0.335 397 W C 0.384 176.983 176.519 0.133 0.000 1.310 397 W CA -0.277 57.160 57.345 0.154 0.000 1.226 397 W CB 0.029 29.548 29.460 0.097 0.000 1.155 397 W HN 0.070 nan 8.180 nan 0.000 0.565 398 L N 5.623 127.040 121.223 0.324 0.000 2.316 398 L HA 0.415 4.751 4.340 -0.007 0.000 0.280 398 L C -0.696 176.229 176.870 0.091 0.000 1.006 398 L CA -0.399 54.563 54.840 0.203 0.000 0.836 398 L CB 0.180 42.398 42.059 0.265 0.000 1.221 398 L HN 0.281 nan 8.230 nan 0.000 0.418 399 N N 6.693 125.429 118.700 0.060 0.000 2.354 399 N HA 0.668 5.404 4.740 -0.007 0.000 0.287 399 N C -1.162 174.307 175.510 -0.069 0.000 1.016 399 N CA -0.431 52.620 53.050 0.001 0.000 0.871 399 N CB 2.300 40.816 38.487 0.049 0.000 1.299 399 N HN 0.543 nan 8.380 nan 0.000 0.482 400 M N 1.120 120.622 119.600 -0.163 0.000 2.569 400 M HA 0.482 4.958 4.480 -0.007 0.000 0.279 400 M C -1.596 174.516 176.300 -0.314 0.000 1.253 400 M CA -0.676 54.505 55.300 -0.197 0.000 0.867 400 M CB 2.355 34.895 32.600 -0.101 0.000 1.727 400 M HN 0.239 nan 8.290 nan 0.000 0.467 401 F N 1.193 121.161 119.950 0.030 0.000 2.426 401 F HA 0.648 5.171 4.527 -0.007 0.000 0.348 401 F C -0.387 175.414 175.800 0.002 0.000 1.124 401 F CA -1.070 56.920 58.000 -0.017 0.000 1.008 401 F CB 1.447 40.299 39.000 -0.247 0.000 1.139 401 F HN 0.081 nan 8.300 nan 0.000 0.452 402 V N 5.279 125.336 119.914 0.239 0.000 2.448 402 V HA 0.425 4.541 4.120 -0.007 0.000 0.295 402 V C -2.257 173.981 176.094 0.239 0.000 1.025 402 V CA -2.370 60.018 62.300 0.147 0.000 0.859 402 V CB 1.906 33.674 31.823 -0.093 0.000 0.988 402 V HN 0.462 nan 8.190 nan 0.000 0.431 403 P HA 0.094 nan 4.420 nan 0.000 0.265 403 P C 0.803 178.242 177.300 0.230 0.000 1.193 403 P CA 0.005 63.221 63.100 0.194 0.000 0.765 403 P CB 0.565 32.329 31.700 0.106 0.000 0.823 404 R N 3.120 123.787 120.500 0.279 0.000 2.133 404 R HA -0.191 4.145 4.340 -0.007 0.000 0.247 404 R C 1.776 178.187 176.300 0.186 0.000 1.151 404 R CA 2.576 58.862 56.100 0.310 0.000 0.971 404 R CB -0.729 29.722 30.300 0.251 0.000 0.866 404 R HN 0.603 nan 8.270 nan 0.000 0.447 405 S N -0.221 115.560 115.700 0.135 0.000 2.469 405 S HA -0.040 4.426 4.470 -0.007 0.000 0.238 405 S C 1.349 176.005 174.600 0.094 0.000 0.998 405 S CA 0.623 58.882 58.200 0.098 0.000 0.957 405 S CB 0.048 63.292 63.200 0.072 0.000 0.764 405 S HN 0.289 nan 8.310 nan 0.000 0.514 406 R N -0.457 120.106 120.500 0.105 0.000 2.508 406 R HA 0.435 4.770 4.340 -0.007 0.000 0.300 406 R C 1.141 177.514 176.300 0.122 0.000 0.970 406 R CA -0.185 55.978 56.100 0.105 0.000 1.102 406 R CB -0.825 29.535 30.300 0.099 0.000 1.246 406 R HN 0.417 nan 8.270 nan 0.000 0.539 407 I N 1.483 122.106 120.570 0.089 0.000 2.315 407 I HA -0.124 4.042 4.170 -0.007 0.000 0.248 407 I C 1.989 178.152 176.117 0.076 0.000 1.117 407 I CA 1.281 62.595 61.300 0.024 0.000 1.404 407 I CB -0.099 37.727 38.000 -0.291 0.000 1.071 407 I HN 0.156 nan 8.210 nan 0.000 0.419 408 A N -0.277 122.633 122.820 0.150 0.000 1.930 408 A HA -0.200 4.116 4.320 -0.007 0.000 0.217 408 A C 2.006 179.571 177.584 -0.031 0.000 1.175 408 A CA 1.937 54.013 52.037 0.065 0.000 0.627 408 A CB -0.793 18.318 19.000 0.184 0.000 0.815 408 A HN 0.438 nan 8.150 nan 0.000 0.443 409 D N -1.089 119.349 120.400 0.063 0.000 2.117 409 D HA -0.134 4.502 4.640 -0.007 0.000 0.197 409 D C 1.600 177.990 176.300 0.151 0.000 0.987 409 D CA 1.146 55.211 54.000 0.109 0.000 0.829 409 D CB -0.406 40.469 40.800 0.125 0.000 0.961 409 D HN 0.515 nan 8.370 nan 0.000 0.460 410 F N 1.333 121.269 119.950 -0.023 0.000 2.146 410 F HA -0.187 4.336 4.527 -0.007 0.000 0.298 410 F C 2.046 177.576 175.800 -0.450 0.000 1.096 410 F CA 1.556 59.491 58.000 -0.109 0.000 1.275 410 F CB 0.006 38.930 39.000 -0.127 0.000 1.008 410 F HN -0.164 nan 8.300 nan 0.000 0.480 411 D N -0.165 120.085 120.400 -0.251 0.000 2.092 411 D HA -0.218 4.418 4.640 -0.007 0.000 0.193 411 D C 2.292 178.398 176.300 -0.324 0.000 0.994 411 D CA 1.789 55.542 54.000 -0.411 0.000 0.828 411 D CB -0.118 40.018 40.800 -1.108 0.000 0.963 411 D HN 0.214 nan 8.370 nan 0.000 0.450 412 R N -0.559 119.782 120.500 -0.265 0.000 2.091 412 R HA -0.022 4.314 4.340 -0.007 0.000 0.238 412 R C 2.522 178.630 176.300 -0.320 0.000 1.136 412 R CA 1.360 57.345 56.100 -0.191 0.000 0.959 412 R CB -0.526 29.718 30.300 -0.092 0.000 0.856 412 R HN 0.294 nan 8.270 nan 0.000 0.437 413 G N -0.440 108.044 108.800 -0.527 0.000 2.430 413 G HA2 -0.082 3.874 3.960 -0.007 0.000 0.216 413 G HA3 -0.082 3.874 3.960 -0.007 0.000 0.216 413 G C 1.263 175.482 174.900 -1.136 0.000 1.146 413 G CA 0.459 44.908 45.100 -1.086 0.000 0.793 413 G HN 0.128 nan 8.290 nan 0.000 0.537 414 V N -0.393 118.894 119.914 -1.045 0.000 2.735 414 V HA 0.228 4.344 4.120 -0.007 0.000 0.234 414 V C 2.178 177.974 176.094 -0.496 0.000 1.121 414 V CA 0.447 62.181 62.300 -0.944 0.000 1.160 414 V CB -0.694 30.252 31.823 -1.462 0.000 0.908 414 V HN 0.175 nan 8.190 nan 0.000 0.495 415 F N 1.289 121.105 119.950 -0.223 0.000 2.146 415 F HA 0.032 4.555 4.527 -0.007 0.000 0.298 415 F C 2.168 177.908 175.800 -0.100 0.000 1.096 415 F CA 1.083 59.029 58.000 -0.092 0.000 1.275 415 F CB -0.665 38.342 39.000 0.010 0.000 1.008 415 F HN 0.072 nan 8.300 nan 0.000 0.480 416 K N -0.479 119.939 120.400 0.030 0.000 2.444 416 K HA 0.202 4.518 4.320 -0.007 0.000 0.193 416 K C 1.598 178.142 176.600 -0.093 0.000 1.024 416 K CA 0.503 56.780 56.287 -0.016 0.000 1.077 416 K CB 0.089 32.583 32.500 -0.009 0.000 0.833 416 K HN 0.355 nan 8.250 nan 0.000 0.517 417 G N 0.797 109.490 108.800 -0.180 0.000 2.542 417 G HA2 0.048 4.004 3.960 -0.007 0.000 0.208 417 G HA3 0.048 4.004 3.960 -0.007 0.000 0.208 417 G C 1.090 175.867 174.900 -0.206 0.000 1.976 417 G CA -0.377 44.590 45.100 -0.222 0.000 0.722 417 G HN -0.028 nan 8.290 nan 0.000 0.798 418 I N 0.680 121.074 120.570 -0.294 0.000 2.185 418 I HA -0.160 4.006 4.170 -0.007 0.000 0.246 418 I C 2.441 178.472 176.117 -0.142 0.000 1.088 418 I CA 0.886 62.047 61.300 -0.232 0.000 1.347 418 I CB -0.066 37.753 38.000 -0.302 0.000 1.041 418 I HN 0.065 nan 8.210 nan 0.000 0.415 419 L N -0.082 121.080 121.223 -0.102 0.000 2.395 419 L HA 0.008 4.343 4.340 -0.007 0.000 0.218 419 L C 1.122 177.991 176.870 -0.002 0.000 1.130 419 L CA 1.065 55.900 54.840 -0.008 0.000 0.826 419 L CB -0.871 41.254 42.059 0.111 0.000 0.941 419 L HN 0.225 nan 8.230 nan 0.000 0.451 420 Q N -0.041 119.743 119.800 -0.027 0.000 2.337 420 Q HA 0.307 4.643 4.340 -0.007 0.000 0.270 420 Q C 1.280 177.264 176.000 -0.026 0.000 1.002 420 Q CA 0.933 56.724 55.803 -0.020 0.000 0.888 420 Q CB 0.332 29.052 28.738 -0.031 0.000 1.222 420 Q HN 0.426 nan 8.270 nan 0.000 0.400 421 G N 1.886 110.677 108.800 -0.015 0.000 2.176 421 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.253 421 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.253 421 G C 0.317 175.208 174.900 -0.015 0.000 0.979 421 G CA 0.556 45.645 45.100 -0.017 0.000 0.641 421 G HN 0.789 nan 8.290 nan 0.000 0.530 422 T N -1.514 113.035 114.554 -0.008 0.000 2.925 422 T HA 0.613 4.959 4.350 -0.007 0.000 0.285 422 T C -0.860 173.853 174.700 0.021 0.000 1.021 422 T CA -0.543 61.554 62.100 -0.006 0.000 1.042 422 T CB 2.480 71.334 68.868 -0.023 0.000 1.037 422 T HN -0.016 nan 8.240 nan 0.000 0.481 423 D N 1.931 122.345 120.400 0.023 0.000 2.313 423 D HA 0.388 5.024 4.640 -0.007 0.000 0.239 423 D C -0.221 176.127 176.300 0.081 0.000 1.142 423 D CA -0.112 53.916 54.000 0.046 0.000 0.847 423 D CB 0.996 41.818 40.800 0.036 0.000 1.082 423 D HN 0.526 nan 8.370 nan 0.000 0.480 424 I N 2.079 122.717 120.570 0.113 0.000 2.336 424 I HA 0.195 4.361 4.170 -0.007 0.000 0.292 424 I C -0.190 176.022 176.117 0.159 0.000 0.991 424 I CA -0.800 60.610 61.300 0.183 0.000 1.227 424 I CB 1.698 39.817 38.000 0.200 0.000 1.366 424 I HN -0.070 nan 8.210 nan 0.000 0.466 425 V N 5.624 125.654 119.914 0.193 0.000 2.378 425 V HA 0.893 5.009 4.120 -0.007 0.000 0.288 425 V C 0.300 176.496 176.094 0.169 0.000 1.016 425 V CA -0.437 61.960 62.300 0.162 0.000 0.840 425 V CB 0.891 32.802 31.823 0.147 0.000 0.994 425 V HN 1.064 nan 8.190 nan 0.000 0.431 426 G N 6.270 115.139 108.800 0.115 0.000 2.525 426 G HA2 0.055 4.010 3.960 -0.007 0.000 0.685 426 G HA3 0.055 4.010 3.960 -0.007 0.000 0.685 426 G C -3.231 171.630 174.900 -0.065 0.000 1.285 426 G CA -0.947 44.186 45.100 0.054 0.000 0.849 426 G HN 0.597 nan 8.290 nan 0.000 0.653 427 P HA 0.482 nan 4.420 nan 0.000 0.272 427 P C -0.119 177.013 177.300 -0.280 0.000 1.223 427 P CA -0.277 62.723 63.100 -0.166 0.000 0.784 427 P CB 0.765 32.402 31.700 -0.104 0.000 0.923 428 L N 3.281 124.324 121.223 -0.300 0.000 2.295 428 L HA 0.481 4.817 4.340 -0.007 0.000 0.281 428 L C 0.210 176.946 176.870 -0.223 0.000 1.018 428 L CA -0.522 54.148 54.840 -0.283 0.000 0.841 428 L CB 0.565 42.444 42.059 -0.300 0.000 1.218 428 L HN 0.225 nan 8.230 nan 0.000 0.424 429 I N 3.810 124.315 120.570 -0.109 0.000 2.377 429 I HA 0.526 4.692 4.170 -0.007 0.000 0.293 429 I C -0.493 175.686 176.117 0.103 0.000 0.987 429 I CA -0.800 60.519 61.300 0.032 0.000 1.185 429 I CB 2.164 40.220 38.000 0.093 0.000 1.341 429 I HN 0.193 nan 8.210 nan 0.000 0.455 430 V N 7.144 127.196 119.914 0.229 0.000 2.612 430 V HA 0.513 4.629 4.120 -0.007 0.000 0.301 430 V C -1.316 175.044 176.094 0.444 0.000 1.059 430 V CA -0.678 61.800 62.300 0.297 0.000 0.886 430 V CB 1.575 33.636 31.823 0.396 0.000 1.007 430 V HN 0.689 nan 8.190 nan 0.000 0.426 431 Y N 4.024 124.492 120.300 0.280 0.000 2.558 431 Y HA 0.837 5.383 4.550 -0.007 0.000 0.333 431 Y C -3.252 172.510 175.900 -0.231 0.000 1.125 431 Y CA -2.749 55.386 58.100 0.057 0.000 1.039 431 Y CB 1.885 40.310 38.460 -0.057 0.000 1.331 431 Y HN 0.416 nan 8.280 nan 0.000 0.456 432 P HA 0.419 nan 4.420 nan 0.000 0.277 432 P C -1.068 175.987 177.300 -0.408 0.000 1.240 432 P CA -0.139 62.411 63.100 -0.917 0.000 0.798 432 P CB 2.167 33.269 31.700 -0.997 0.000 0.979 433 L N 2.259 123.148 121.223 -0.557 0.000 2.354 433 L HA 0.471 4.807 4.340 -0.007 0.000 0.264 433 L C 0.332 176.862 176.870 -0.566 0.000 1.008 433 L CA -0.869 53.683 54.840 -0.480 0.000 0.819 433 L CB 1.761 43.415 42.059 -0.675 0.000 1.339 433 L HN 0.231 nan 8.230 nan 0.000 0.420 434 N N 1.606 120.170 118.700 -0.227 0.000 2.426 434 N HA 0.134 4.870 4.740 -0.007 0.000 0.257 434 N C 0.390 175.910 175.510 0.017 0.000 1.002 434 N CA -0.290 52.705 53.050 -0.092 0.000 0.942 434 N CB 2.283 40.832 38.487 0.103 0.000 1.112 434 N HN 0.574 nan 8.380 nan 0.000 0.499 435 K N 1.430 121.832 120.400 0.004 0.000 2.209 435 K HA -0.128 4.187 4.320 -0.007 0.000 0.204 435 K C 1.547 178.309 176.600 0.270 0.000 1.048 435 K CA 1.193 57.611 56.287 0.219 0.000 0.940 435 K CB 0.152 32.793 32.500 0.235 0.000 0.729 435 K HN 0.545 nan 8.250 nan 0.000 0.451 436 S N 0.091 115.902 115.700 0.185 0.000 2.440 436 S HA -0.121 4.345 4.470 -0.007 0.000 0.238 436 S C 1.625 176.325 174.600 0.165 0.000 1.010 436 S CA 0.852 59.148 58.200 0.159 0.000 0.972 436 S CB -0.102 63.175 63.200 0.128 0.000 0.774 436 S HN 0.229 nan 8.310 nan 0.000 0.501 437 M N -0.211 119.501 119.600 0.187 0.000 2.495 437 M HA 0.353 4.829 4.480 -0.007 0.000 0.237 437 M C -0.854 175.440 176.300 -0.009 0.000 1.131 437 M CA -0.301 55.035 55.300 0.060 0.000 1.032 437 M CB -1.039 31.528 32.600 -0.055 0.000 1.513 437 M HN 0.388 nan 8.290 nan 0.000 0.488 438 W N 0.569 121.884 121.300 0.026 0.000 2.520 438 W HA 0.316 4.972 4.660 -0.007 0.000 0.323 438 W C 0.066 176.617 176.519 0.053 0.000 1.062 438 W CA -0.810 56.559 57.345 0.041 0.000 1.215 438 W CB 0.682 30.181 29.460 0.066 0.000 1.340 438 W HN -0.075 nan 8.180 nan 0.000 0.516 439 D N 2.401 122.943 120.400 0.238 0.000 2.380 439 D HA 0.003 4.639 4.640 -0.007 0.000 0.230 439 D C 0.619 177.043 176.300 0.206 0.000 1.154 439 D CA 0.123 54.231 54.000 0.180 0.000 0.859 439 D CB 0.838 41.713 40.800 0.125 0.000 1.045 439 D HN 0.390 nan 8.370 nan 0.000 0.495 440 D N 2.022 122.531 120.400 0.182 0.000 2.348 440 D HA -0.022 4.614 4.640 -0.007 0.000 0.216 440 D C 1.944 178.336 176.300 0.154 0.000 0.970 440 D CA 0.764 54.862 54.000 0.164 0.000 0.889 440 D CB 0.137 41.010 40.800 0.121 0.000 0.912 440 D HN 0.605 nan 8.370 nan 0.000 0.524 441 G N -0.498 108.384 108.800 0.136 0.000 2.534 441 G HA2 -0.043 3.913 3.960 -0.007 0.000 0.217 441 G HA3 -0.043 3.913 3.960 -0.007 0.000 0.217 441 G C 0.817 175.794 174.900 0.128 0.000 1.128 441 G CA -0.029 45.143 45.100 0.119 0.000 0.784 441 G HN 0.215 nan 8.290 nan 0.000 0.542 442 M N 0.083 119.773 119.600 0.151 0.000 2.163 442 M HA 0.199 4.675 4.480 -0.007 0.000 0.305 442 M C 1.790 178.241 176.300 0.252 0.000 1.166 442 M CA -0.349 55.044 55.300 0.155 0.000 1.132 442 M CB 1.182 33.864 32.600 0.137 0.000 1.413 442 M HN -0.052 nan 8.290 nan 0.000 0.478 443 S N 0.726 116.613 115.700 0.312 0.000 2.402 443 S HA 0.018 4.484 4.470 -0.007 0.000 0.229 443 S C 0.785 175.757 174.600 0.620 0.000 1.021 443 S CA 0.624 59.140 58.200 0.526 0.000 0.974 443 S CB -0.315 63.304 63.200 0.698 0.000 0.800 443 S HN 0.776 nan 8.310 nan 0.000 0.484 444 A N 1.556 124.680 122.820 0.507 0.000 2.566 444 A HA 0.494 4.810 4.320 -0.007 0.000 0.245 444 A C 0.357 178.163 177.584 0.371 0.000 1.056 444 A CA 0.118 52.460 52.037 0.508 0.000 0.757 444 A CB -0.133 19.195 19.000 0.545 0.000 0.979 444 A HN 0.449 nan 8.150 nan 0.000 0.508 445 A N 3.200 126.168 122.820 0.246 0.000 2.290 445 A HA 0.728 5.044 4.320 -0.007 0.000 0.310 445 A C 0.525 177.984 177.584 -0.209 0.000 1.202 445 A CA 0.273 52.282 52.037 -0.046 0.000 0.837 445 A CB 0.341 19.061 19.000 -0.466 0.000 1.139 445 A HN 1.722 nan 8.150 nan 0.000 0.509 446 T N 0.281 114.614 114.554 -0.369 0.000 2.896 446 T HA 0.751 5.097 4.350 -0.007 0.000 0.297 446 T C -3.138 171.164 174.700 -0.664 0.000 1.108 446 T CA -1.942 59.689 62.100 -0.782 0.000 1.004 446 T CB 1.385 69.519 68.868 -1.225 0.000 1.159 446 T HN 0.311 nan 8.240 nan 0.000 0.499 447 P HA 0.139 nan 4.420 nan 0.000 0.269 447 P C 1.023 178.112 177.300 -0.351 0.000 1.217 447 P CA -0.305 62.492 63.100 -0.506 0.000 0.783 447 P CB 0.447 31.867 31.700 -0.467 0.000 0.898 448 S N -0.630 114.968 115.700 -0.170 0.000 2.461 448 S HA -0.040 4.426 4.470 -0.007 0.000 0.228 448 S C 0.549 175.143 174.600 -0.010 0.000 1.005 448 S CA 0.353 58.506 58.200 -0.079 0.000 0.942 448 S CB -0.573 62.596 63.200 -0.052 0.000 0.776 448 S HN 0.444 nan 8.310 nan 0.000 0.514 449 E N 1.455 121.668 120.200 0.022 0.000 2.390 449 E HA 0.088 4.433 4.350 -0.007 0.000 0.261 449 E C 0.109 176.786 176.600 0.129 0.000 1.076 449 E CA -0.227 56.219 56.400 0.077 0.000 0.905 449 E CB 0.433 30.189 29.700 0.094 0.000 0.984 449 E HN 0.189 nan 8.360 nan 0.000 0.427 450 D N 0.529 120.982 120.400 0.088 0.000 2.149 450 D HA -0.084 4.552 4.640 -0.007 0.000 0.198 450 D C 0.204 176.529 176.300 0.041 0.000 0.990 450 D CA 1.042 55.086 54.000 0.074 0.000 0.839 450 D CB 0.219 41.047 40.800 0.047 0.000 0.948 450 D HN 0.031 nan 8.370 nan 0.000 0.460 451 V N 1.134 121.068 119.914 0.033 0.000 2.495 451 V HA 0.428 4.544 4.120 -0.007 0.000 0.298 451 V C -0.471 175.639 176.094 0.026 0.000 1.031 451 V CA -0.877 61.375 62.300 -0.081 0.000 0.871 451 V CB 1.480 33.255 31.823 -0.081 0.000 0.988 451 V HN 0.012 nan 8.190 nan 0.000 0.432 452 F N 2.806 122.676 119.950 -0.133 0.000 2.626 452 F HA 0.798 5.321 4.527 -0.007 0.000 0.311 452 F C -1.551 174.169 175.800 -0.133 0.000 1.088 452 F CA -1.543 56.416 58.000 -0.069 0.000 0.949 452 F CB 1.342 40.269 39.000 -0.122 0.000 1.322 452 F HN 0.311 nan 8.300 nan 0.000 0.461 453 Y N 1.658 122.049 120.300 0.151 0.000 2.330 453 Y HA 0.650 5.196 4.550 -0.007 0.000 0.336 453 Y C 0.407 176.370 175.900 0.104 0.000 1.036 453 Y CA -0.913 57.202 58.100 0.025 0.000 1.125 453 Y CB 1.766 40.226 38.460 -0.000 0.000 1.194 453 Y HN 0.981 nan 8.280 nan 0.000 0.469 454 A N 3.521 126.347 122.820 0.010 0.000 2.404 454 A HA 0.538 4.854 4.320 -0.007 0.000 0.273 454 A C -0.820 176.683 177.584 -0.135 0.000 1.144 454 A CA -0.349 51.654 52.037 -0.056 0.000 0.806 454 A CB -0.202 18.507 19.000 -0.486 0.000 1.080 454 A HN 0.535 nan 8.150 nan 0.000 0.509 455 V N 3.084 122.951 119.914 -0.078 0.000 2.407 455 V HA 0.422 4.538 4.120 -0.007 0.000 0.291 455 V C 0.029 176.090 176.094 -0.055 0.000 1.018 455 V CA -0.273 61.990 62.300 -0.061 0.000 0.842 455 V CB 1.567 33.272 31.823 -0.197 0.000 0.996 455 V HN 0.825 nan 8.190 nan 0.000 0.426 456 S N 6.222 121.895 115.700 -0.045 0.000 2.669 456 S HA 0.598 5.064 4.470 -0.007 0.000 0.315 456 S C -0.455 174.023 174.600 -0.203 0.000 1.106 456 S CA -0.442 57.696 58.200 -0.104 0.000 1.107 456 S CB 0.697 63.838 63.200 -0.099 0.000 0.990 456 S HN 0.556 nan 8.310 nan 0.000 0.471 457 L N 4.602 125.675 121.223 -0.249 0.000 2.287 457 L HA 0.443 4.779 4.340 -0.007 0.000 0.280 457 L C -0.389 175.979 176.870 -0.836 0.000 1.055 457 L CA -0.349 54.167 54.840 -0.541 0.000 0.863 457 L CB 0.379 42.188 42.059 -0.416 0.000 1.245 457 L HN 0.468 nan 8.230 nan 0.000 0.432 458 L N 3.962 124.669 121.223 -0.861 0.000 2.536 458 L HA 0.301 4.637 4.340 -0.007 0.000 0.242 458 L C -0.348 176.288 176.870 -0.389 0.000 1.280 458 L CA -0.343 53.855 54.840 -1.070 0.000 1.221 458 L CB -0.681 40.640 42.059 -1.230 0.000 1.449 458 L HN 0.389 nan 8.230 nan 0.000 0.405 459 F N -0.001 120.039 119.950 0.151 0.000 2.538 459 F HA 0.111 4.634 4.527 -0.007 0.000 0.371 459 F C 1.159 177.182 175.800 0.371 0.000 1.087 459 F CA 0.337 58.474 58.000 0.229 0.000 1.250 459 F CB 0.578 39.676 39.000 0.164 0.000 1.110 459 F HN 0.152 nan 8.300 nan 0.000 0.570 460 S N 1.768 117.716 115.700 0.415 0.000 2.451 460 S HA 0.334 4.800 4.470 -0.007 0.000 0.301 460 S C -0.209 174.448 174.600 0.095 0.000 1.116 460 S CA -0.708 57.631 58.200 0.232 0.000 1.093 460 S CB 1.449 64.782 63.200 0.222 0.000 1.017 460 S HN 0.596 nan 8.310 nan 0.000 0.482 461 S N 2.284 117.957 115.700 -0.045 0.000 2.489 461 S HA 0.245 4.711 4.470 -0.007 0.000 0.277 461 S C 0.344 174.907 174.600 -0.062 0.000 1.230 461 S CA -0.797 57.371 58.200 -0.054 0.000 1.053 461 S CB 0.216 63.355 63.200 -0.103 0.000 0.955 461 S HN 0.693 nan 8.310 nan 0.000 0.488 462 V N 3.855 123.754 119.914 -0.025 0.000 2.052 462 V HA 0.688 4.804 4.120 -0.007 0.000 0.281 462 V C 0.704 176.777 176.094 -0.035 0.000 1.668 462 V CA -0.030 62.256 62.300 -0.022 0.000 1.621 462 V CB -1.768 30.056 31.823 0.002 0.000 1.488 462 V HN 1.441 nan 8.190 nan 0.000 0.513 463 A N 3.880 126.666 122.820 -0.057 0.000 6.226 463 A HA -0.102 4.214 4.320 -0.007 0.000 0.254 463 A C -2.234 175.320 177.584 -0.049 0.000 2.160 463 A CA 0.336 52.340 52.037 -0.056 0.000 0.705 463 A CB -2.511 16.463 19.000 -0.042 0.000 1.036 463 A HN 0.725 nan 8.150 nan 0.000 0.366 464 P HA 0.248 nan 4.420 nan 0.000 0.269 464 P C 0.030 177.311 177.300 -0.032 0.000 1.215 464 P CA 0.401 63.478 63.100 -0.038 0.000 0.780 464 P CB 0.119 31.799 31.700 -0.034 0.000 0.898 465 N N 0.067 118.748 118.700 -0.032 0.000 2.322 465 N HA -0.020 4.716 4.740 -0.007 0.000 0.216 465 N C 0.619 176.103 175.510 -0.044 0.000 1.144 465 N CA 0.183 53.211 53.050 -0.036 0.000 0.830 465 N CB -0.649 37.818 38.487 -0.033 0.000 1.034 465 N HN 0.252 nan 8.380 nan 0.000 0.484 466 D N 0.370 120.744 120.400 -0.044 0.000 2.149 466 D HA -0.059 4.577 4.640 -0.007 0.000 0.201 466 D C 1.558 177.821 176.300 -0.061 0.000 0.972 466 D CA 0.341 54.312 54.000 -0.048 0.000 0.835 466 D CB 0.111 40.890 40.800 -0.036 0.000 0.966 466 D HN 0.208 nan 8.370 nan 0.000 0.476 467 L N 0.731 121.917 121.223 -0.061 0.000 1.994 467 L HA -0.040 4.296 4.340 -0.007 0.000 0.208 467 L C 2.168 178.998 176.870 -0.067 0.000 1.071 467 L CA 2.280 57.080 54.840 -0.068 0.000 0.745 467 L CB -1.127 40.887 42.059 -0.074 0.000 0.892 467 L HN 0.033 nan 8.230 nan 0.000 0.431 468 A N -0.415 122.369 122.820 -0.060 0.000 1.940 468 A HA -0.273 4.043 4.320 -0.007 0.000 0.219 468 A C 2.559 180.101 177.584 -0.069 0.000 1.176 468 A CA 1.928 53.930 52.037 -0.057 0.000 0.631 468 A CB -0.731 18.240 19.000 -0.048 0.000 0.814 468 A HN 0.548 nan 8.150 nan 0.000 0.446 469 R N -0.410 120.045 120.500 -0.076 0.000 2.081 469 R HA -0.064 4.272 4.340 -0.007 0.000 0.235 469 R C 1.936 178.156 176.300 -0.134 0.000 1.131 469 R CA 1.544 57.588 56.100 -0.094 0.000 0.960 469 R CB -0.359 29.888 30.300 -0.088 0.000 0.856 469 R HN 0.533 nan 8.270 nan 0.000 0.436 470 L N 0.399 121.535 121.223 -0.145 0.000 2.072 470 L HA -0.154 4.181 4.340 -0.007 0.000 0.205 470 L C 2.632 179.403 176.870 -0.164 0.000 1.079 470 L CA 1.372 56.081 54.840 -0.218 0.000 0.752 470 L CB -0.363 41.590 42.059 -0.177 0.000 0.906 470 L HN 0.281 nan 8.230 nan 0.000 0.436 471 Q N -0.363 119.380 119.800 -0.095 0.000 2.096 471 Q HA -0.275 4.061 4.340 -0.007 0.000 0.204 471 Q C 2.093 178.051 176.000 -0.070 0.000 0.982 471 Q CA 1.787 57.552 55.803 -0.063 0.000 0.850 471 Q CB -0.083 28.626 28.738 -0.048 0.000 0.901 471 Q HN 0.314 nan 8.270 nan 0.000 0.422 472 E N 1.030 121.181 120.200 -0.081 0.000 2.072 472 E HA -0.227 4.119 4.350 -0.007 0.000 0.191 472 E C 1.878 178.422 176.600 -0.093 0.000 0.985 472 E CA 1.408 57.763 56.400 -0.076 0.000 0.801 472 E CB -0.060 29.597 29.700 -0.072 0.000 0.750 472 E HN 0.324 nan 8.360 nan 0.000 0.452 473 Q N -0.243 119.476 119.800 -0.135 0.000 2.084 473 Q HA -0.170 4.166 4.340 -0.007 0.000 0.202 473 Q C 1.628 177.546 176.000 -0.136 0.000 0.978 473 Q CA 1.589 57.292 55.803 -0.166 0.000 0.844 473 Q CB -0.099 28.480 28.738 -0.266 0.000 0.898 473 Q HN 0.266 nan 8.270 nan 0.000 0.426 474 N N 0.555 119.186 118.700 -0.114 0.000 2.120 474 N HA -0.149 4.587 4.740 -0.007 0.000 0.188 474 N C 1.669 177.160 175.510 -0.032 0.000 1.024 474 N CA 1.212 54.242 53.050 -0.033 0.000 0.852 474 N CB -0.274 38.225 38.487 0.020 0.000 1.003 474 N HN 0.261 nan 8.380 nan 0.000 0.424 475 R N 0.762 121.238 120.500 -0.040 0.000 2.091 475 R HA 0.010 4.346 4.340 -0.007 0.000 0.238 475 R C 2.234 178.514 176.300 -0.033 0.000 1.136 475 R CA 1.070 57.151 56.100 -0.031 0.000 0.959 475 R CB -0.144 30.136 30.300 -0.032 0.000 0.856 475 R HN 0.282 nan 8.270 nan 0.000 0.437 476 R N 0.330 120.800 120.500 -0.049 0.000 2.092 476 R HA -0.058 4.278 4.340 -0.007 0.000 0.231 476 R C 2.320 178.599 176.300 -0.035 0.000 1.119 476 R CA 1.193 57.266 56.100 -0.045 0.000 0.970 476 R CB -0.301 29.956 30.300 -0.071 0.000 0.864 476 R HN 0.255 nan 8.270 nan 0.000 0.440 477 I N 0.929 121.458 120.570 -0.067 0.000 2.179 477 I HA -0.291 3.875 4.170 -0.007 0.000 0.242 477 I C 2.262 178.360 176.117 -0.031 0.000 1.088 477 I CA 1.322 62.571 61.300 -0.086 0.000 1.357 477 I CB -0.290 37.646 38.000 -0.106 0.000 1.051 477 I HN 0.127 nan 8.210 nan 0.000 0.409 478 L N 0.182 121.368 121.223 -0.061 0.000 2.046 478 L HA -0.200 4.136 4.340 -0.007 0.000 0.208 478 L C 2.790 179.656 176.870 -0.007 0.000 1.077 478 L CA 1.399 56.180 54.840 -0.099 0.000 0.747 478 L CB -0.611 41.416 42.059 -0.055 0.000 0.896 478 L HN 0.169 nan 8.230 nan 0.000 0.432 479 R N -0.472 120.035 120.500 0.011 0.000 2.083 479 R HA -0.228 4.108 4.340 -0.007 0.000 0.237 479 R C 2.298 178.610 176.300 0.020 0.000 1.137 479 R CA 2.024 58.134 56.100 0.018 0.000 0.951 479 R CB -0.685 29.620 30.300 0.010 0.000 0.851 479 R HN 0.231 nan 8.270 nan 0.000 0.434 480 F N 0.998 120.891 119.950 -0.096 0.000 2.120 480 F HA -0.312 4.210 4.527 -0.007 0.000 0.300 480 F C 2.086 177.839 175.800 -0.080 0.000 1.095 480 F CA 1.382 59.313 58.000 -0.114 0.000 1.249 480 F CB -0.511 38.374 39.000 -0.191 0.000 0.995 480 F HN -0.009 nan 8.300 nan 0.000 0.480 481 C N 0.944 120.106 119.300 -0.229 0.000 2.453 481 C HA -0.154 4.302 4.460 -0.007 0.000 0.277 481 C C 2.520 177.455 174.990 -0.090 0.000 1.262 481 C CA 1.139 60.022 59.018 -0.226 0.000 1.718 481 C CB -1.168 26.558 27.740 -0.025 0.000 2.031 481 C HN 0.526 nan 8.230 nan 0.000 0.480 482 D N 1.057 121.476 120.400 0.033 0.000 2.092 482 D HA -0.117 4.519 4.640 -0.007 0.000 0.193 482 D C 2.011 178.265 176.300 -0.077 0.000 0.994 482 D CA 1.213 55.229 54.000 0.027 0.000 0.828 482 D CB -0.568 40.256 40.800 0.039 0.000 0.963 482 D HN 0.435 nan 8.370 nan 0.000 0.450 483 L N 0.400 121.548 121.223 -0.124 0.000 2.201 483 L HA -0.067 4.269 4.340 -0.007 0.000 0.212 483 L C 2.225 178.981 176.870 -0.190 0.000 1.105 483 L CA 0.819 55.578 54.840 -0.135 0.000 0.775 483 L CB -0.240 41.754 42.059 -0.110 0.000 0.913 483 L HN -0.029 nan 8.230 nan 0.000 0.440 484 A N -0.520 122.105 122.820 -0.324 0.000 2.238 484 A HA 0.265 4.581 4.320 -0.007 0.000 0.208 484 A C 1.696 179.169 177.584 -0.184 0.000 1.177 484 A CA 0.673 52.515 52.037 -0.325 0.000 0.804 484 A CB -0.407 18.218 19.000 -0.626 0.000 0.823 484 A HN 0.484 nan 8.150 nan 0.000 0.482 485 G N -0.459 108.260 108.800 -0.136 0.000 2.176 485 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.252 485 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.252 485 G C 0.032 174.902 174.900 -0.051 0.000 1.024 485 G CA 0.274 45.326 45.100 -0.080 0.000 0.755 485 G HN 0.501 nan 8.290 nan 0.000 0.507 486 I N 0.911 121.464 120.570 -0.028 0.000 2.379 486 I HA 0.122 4.288 4.170 -0.007 0.000 0.290 486 I C 0.688 176.859 176.117 0.090 0.000 1.063 486 I CA -0.204 61.132 61.300 0.059 0.000 1.351 486 I CB 0.972 39.043 38.000 0.118 0.000 1.410 486 I HN 0.052 nan 8.210 nan 0.000 0.505 487 Q N 7.582 127.388 119.800 0.009 0.000 3.181 487 Q HA 0.115 4.451 4.340 -0.007 0.000 0.293 487 Q C -0.598 175.340 176.000 -0.102 0.000 1.406 487 Q CA -0.205 55.534 55.803 -0.108 0.000 1.026 487 Q CB -0.494 28.184 28.738 -0.100 0.000 1.630 487 Q HN 0.547 nan 8.270 nan 0.000 0.553 488 Y N -0.974 119.300 120.300 -0.043 0.000 2.295 488 Y HA 0.534 5.080 4.550 -0.007 0.000 0.331 488 Y C 0.049 175.906 175.900 -0.071 0.000 1.311 488 Y CA -0.946 57.132 58.100 -0.037 0.000 1.430 488 Y CB 0.794 39.259 38.460 0.009 0.000 1.339 488 Y HN -0.172 nan 8.280 nan 0.000 0.552 489 K N 1.362 121.821 120.400 0.098 0.000 2.316 489 K HA 0.310 4.626 4.320 -0.007 0.000 0.251 489 K C -0.547 176.181 176.600 0.213 0.000 0.934 489 K CA -0.603 55.705 56.287 0.035 0.000 0.802 489 K CB 1.841 34.297 32.500 -0.074 0.000 1.171 489 K HN 0.973 nan 8.250 nan 0.000 0.426 490 T N -1.029 113.695 114.554 0.283 0.000 2.828 490 T HA 0.357 4.703 4.350 -0.007 0.000 0.290 490 T C -0.398 174.396 174.700 0.156 0.000 1.019 490 T CA -0.287 61.926 62.100 0.188 0.000 1.031 490 T CB 0.559 69.522 68.868 0.160 0.000 1.001 490 T HN 0.446 nan 8.240 nan 0.000 0.531 491 Y N 1.308 121.513 120.300 -0.158 0.000 2.470 491 Y HA 0.479 5.025 4.550 -0.006 0.000 0.341 491 Y C 0.253 176.133 175.900 -0.032 0.000 1.021 491 Y CA -2.094 55.929 58.100 -0.129 0.000 1.025 491 Y CB 0.850 39.016 38.460 -0.490 0.000 1.266 491 Y HN 0.788 nan 8.280 nan 0.000 0.448 492 L N 2.629 123.599 121.223 -0.422 0.000 4.937 492 L HA -0.254 4.082 4.340 -0.007 0.000 0.422 492 L C 0.058 176.832 176.870 -0.160 0.000 1.059 492 L CA 0.934 55.570 54.840 -0.340 0.000 1.111 492 L CB -1.745 40.103 42.059 -0.352 0.000 2.033 492 L HN 0.703 nan 8.230 nan 0.000 0.708 493 A N 0.662 123.371 122.820 -0.185 0.000 2.325 493 A HA 0.825 5.141 4.320 -0.007 0.000 0.333 493 A C 0.211 177.556 177.584 -0.399 0.000 1.155 493 A CA -0.382 51.496 52.037 -0.264 0.000 0.814 493 A CB 1.020 19.835 19.000 -0.307 0.000 1.206 493 A HN 0.321 nan 8.150 nan 0.000 0.482 494 R N 1.038 121.337 120.500 -0.335 0.000 2.445 494 R HA 0.636 4.972 4.340 -0.007 0.000 0.308 494 R C -1.101 174.896 176.300 -0.505 0.000 0.961 494 R CA -0.400 55.558 56.100 -0.237 0.000 0.862 494 R CB 0.254 30.623 30.300 0.115 0.000 1.144 494 R HN 0.769 nan 8.270 nan 0.000 0.447 495 H N 0.338 119.012 119.070 -0.660 0.000 2.505 495 H HA 0.276 4.828 4.556 -0.006 0.000 0.355 495 H C 0.496 175.726 175.328 -0.163 0.000 1.179 495 H CA 0.069 55.713 56.048 -0.674 0.000 1.343 495 H CB 1.774 30.740 29.762 -1.326 0.000 1.501 495 H HN 0.900 nan 8.280 nan 0.000 0.569 496 T N -2.420 112.139 114.554 0.009 0.000 3.084 496 T HA 0.099 4.445 4.350 -0.007 0.000 0.270 496 T C 0.113 174.849 174.700 0.060 0.000 1.008 496 T CA -0.342 61.803 62.100 0.075 0.000 0.900 496 T CB 0.243 69.133 68.868 0.038 0.000 1.084 496 T HN 0.493 nan 8.240 nan 0.000 0.538 497 D N 0.663 121.072 120.400 0.015 0.000 2.646 497 D HA 0.375 5.011 4.640 -0.007 0.000 0.245 497 D C 0.915 177.211 176.300 -0.006 0.000 1.099 497 D CA -0.565 53.430 54.000 -0.008 0.000 0.849 497 D CB 2.497 43.260 40.800 -0.061 0.000 1.448 497 D HN -0.098 nan 8.370 nan 0.000 0.489 498 R N 2.015 122.513 120.500 -0.003 0.000 2.103 498 R HA -0.185 4.151 4.340 -0.007 0.000 0.242 498 R C 1.942 178.123 176.300 -0.198 0.000 1.142 498 R CA 2.642 58.696 56.100 -0.076 0.000 0.960 498 R CB -0.749 29.515 30.300 -0.060 0.000 0.858 498 R HN 0.454 nan 8.270 nan 0.000 0.439 499 S N -0.205 115.398 115.700 -0.162 0.000 2.382 499 S HA -0.135 4.331 4.470 -0.007 0.000 0.228 499 S C 1.501 175.952 174.600 -0.247 0.000 1.027 499 S CA 1.347 59.434 58.200 -0.189 0.000 0.991 499 S CB -0.387 62.734 63.200 -0.132 0.000 0.823 499 S HN 0.346 nan 8.310 nan 0.000 0.469 500 D N 0.629 120.855 120.400 -0.289 0.000 2.117 500 D HA -0.027 4.609 4.640 -0.007 0.000 0.198 500 D C 1.466 177.395 176.300 -0.619 0.000 0.982 500 D CA 0.957 54.657 54.000 -0.500 0.000 0.828 500 D CB -0.411 40.035 40.800 -0.590 0.000 0.967 500 D HN 0.623 nan 8.370 nan 0.000 0.464 501 W N 0.823 121.877 121.300 -0.411 0.000 2.388 501 W HA -0.113 4.543 4.660 -0.007 0.000 0.294 501 W C 2.434 178.761 176.519 -0.320 0.000 1.212 501 W CA 0.204 57.358 57.345 -0.317 0.000 1.271 501 W CB -0.299 28.988 29.460 -0.288 0.000 1.126 501 W HN -0.208 nan 8.180 nan 0.000 0.535 502 V N 0.636 120.327 119.914 -0.372 0.000 2.295 502 V HA -0.323 3.793 4.120 -0.007 0.000 0.246 502 V C 2.242 178.284 176.094 -0.087 0.000 1.049 502 V CA 1.863 63.918 62.300 -0.409 0.000 1.024 502 V CB -0.800 30.709 31.823 -0.523 0.000 0.648 502 V HN 0.165 nan 8.190 nan 0.000 0.447 503 R N -0.963 119.442 120.500 -0.158 0.000 2.096 503 R HA -0.192 4.144 4.340 -0.007 0.000 0.235 503 R C 2.306 178.515 176.300 -0.152 0.000 1.127 503 R CA 1.812 57.818 56.100 -0.156 0.000 0.968 503 R CB -0.529 29.634 30.300 -0.228 0.000 0.861 503 R HN 0.702 nan 8.270 nan 0.000 0.440 504 H N 0.035 118.936 119.070 -0.281 0.000 2.267 504 H HA -0.156 4.396 4.556 -0.006 0.000 0.297 504 H C 1.559 176.763 175.328 -0.207 0.000 1.080 504 H CA 2.210 58.071 56.048 -0.311 0.000 1.278 504 H CB -0.198 29.324 29.762 -0.400 0.000 1.365 504 H HN 0.076 nan 8.280 nan 0.000 0.489 505 F N 0.032 120.069 119.950 0.144 0.000 2.293 505 F HA 0.193 4.715 4.527 -0.007 0.000 0.297 505 F C 1.566 177.407 175.800 0.067 0.000 1.089 505 F CA 1.036 59.114 58.000 0.130 0.000 1.377 505 F CB -0.235 38.949 39.000 0.308 0.000 1.051 505 F HN 0.501 nan 8.300 nan 0.000 0.511 506 G N -0.364 108.561 108.800 0.208 0.000 2.785 506 G HA2 0.112 4.068 3.960 -0.007 0.000 0.686 506 G HA3 0.112 4.068 3.960 -0.007 0.000 0.686 506 G C 0.622 175.664 174.900 0.237 0.000 1.155 506 G CA -0.605 44.580 45.100 0.142 0.000 0.760 506 G HN 0.469 nan 8.290 nan 0.000 0.624 507 A N 1.465 124.387 122.820 0.171 0.000 1.908 507 A HA 0.219 4.535 4.320 -0.007 0.000 0.218 507 A C 2.925 180.668 177.584 0.265 0.000 1.181 507 A CA 3.465 55.636 52.037 0.223 0.000 0.627 507 A CB -0.778 18.302 19.000 0.134 0.000 0.818 507 A HN 2.523 nan 8.150 nan 0.000 0.445 508 A N -0.620 122.311 122.820 0.184 0.000 1.898 508 A HA -0.117 4.199 4.320 -0.007 0.000 0.216 508 A C 2.131 179.816 177.584 0.169 0.000 1.181 508 A CA 1.905 54.033 52.037 0.151 0.000 0.620 508 A CB -0.399 18.664 19.000 0.105 0.000 0.819 508 A HN 0.536 nan 8.150 nan 0.000 0.442 509 K N -1.098 119.426 120.400 0.208 0.000 2.211 509 K HA -0.145 4.171 4.320 -0.007 0.000 0.203 509 K C 1.899 178.653 176.600 0.257 0.000 1.050 509 K CA 1.050 57.473 56.287 0.227 0.000 0.945 509 K CB -0.267 32.392 32.500 0.266 0.000 0.732 509 K HN 0.777 nan 8.250 nan 0.000 0.451 510 W N 1.744 123.131 121.300 0.144 0.000 2.355 510 W HA -0.218 4.438 4.660 -0.007 0.000 0.309 510 W C 1.073 177.675 176.519 0.138 0.000 1.206 510 W CA 1.299 58.707 57.345 0.105 0.000 1.284 510 W CB -0.318 29.240 29.460 0.164 0.000 1.145 510 W HN 0.137 nan 8.180 nan 0.000 0.502 511 N N 0.854 119.551 118.700 -0.006 0.000 2.205 511 N HA -0.216 4.520 4.740 -0.007 0.000 0.186 511 N C 1.837 177.273 175.510 -0.123 0.000 1.015 511 N CA 1.785 54.765 53.050 -0.116 0.000 0.862 511 N CB -0.804 37.708 38.487 0.041 0.000 0.986 511 N HN 0.318 nan 8.380 nan 0.000 0.429 512 R N -0.290 120.187 120.500 -0.039 0.000 2.073 512 R HA -0.074 4.262 4.340 -0.007 0.000 0.234 512 R C 2.058 178.318 176.300 -0.066 0.000 1.134 512 R CA 0.986 57.068 56.100 -0.030 0.000 0.952 512 R CB -0.466 29.855 30.300 0.034 0.000 0.850 512 R HN 0.119 nan 8.270 nan 0.000 0.433 513 F N 0.594 120.395 119.950 -0.249 0.000 2.126 513 F HA -0.226 4.297 4.527 -0.007 0.000 0.299 513 F C 1.992 177.682 175.800 -0.184 0.000 1.096 513 F CA 1.610 59.466 58.000 -0.241 0.000 1.255 513 F CB -0.209 38.473 39.000 -0.531 0.000 0.997 513 F HN -0.159 nan 8.300 nan 0.000 0.479 514 V N 0.092 119.846 119.914 -0.268 0.000 2.358 514 V HA -0.296 3.820 4.120 -0.007 0.000 0.246 514 V C 2.333 178.302 176.094 -0.207 0.000 1.047 514 V CA 2.132 64.284 62.300 -0.246 0.000 1.035 514 V CB -0.768 30.839 31.823 -0.360 0.000 0.658 514 V HN 0.407 nan 8.190 nan 0.000 0.452 515 E N -0.093 119.999 120.200 -0.181 0.000 2.070 515 E HA -0.279 4.067 4.350 -0.007 0.000 0.197 515 E C 2.199 178.679 176.600 -0.200 0.000 1.004 515 E CA 1.761 58.063 56.400 -0.163 0.000 0.805 515 E CB -0.076 29.546 29.700 -0.130 0.000 0.744 515 E HN 0.380 nan 8.360 nan 0.000 0.451 516 M N 0.383 119.858 119.600 -0.209 0.000 2.319 516 M HA -0.051 4.425 4.480 -0.007 0.000 0.265 516 M C 2.111 178.400 176.300 -0.018 0.000 1.068 516 M CA 1.082 56.243 55.300 -0.232 0.000 1.118 516 M CB -0.615 31.708 32.600 -0.462 0.000 1.395 516 M HN -0.043 nan 8.290 nan 0.000 0.435 517 K N 1.181 121.575 120.400 -0.009 0.000 2.057 517 K HA -0.068 4.248 4.320 -0.007 0.000 0.206 517 K C 1.588 178.044 176.600 -0.241 0.000 1.050 517 K CA 1.321 57.507 56.287 -0.168 0.000 0.935 517 K CB -0.115 31.936 32.500 -0.749 0.000 0.715 517 K HN 0.183 nan 8.250 nan 0.000 0.439 518 N N 1.161 119.712 118.700 -0.248 0.000 2.166 518 N HA -0.165 4.570 4.740 -0.007 0.000 0.186 518 N C 1.335 176.740 175.510 -0.175 0.000 1.019 518 N CA 1.725 54.652 53.050 -0.204 0.000 0.856 518 N CB -0.171 38.215 38.487 -0.169 0.000 0.993 518 N HN 0.520 nan 8.380 nan 0.000 0.426 519 K N -0.998 119.241 120.400 -0.269 0.000 2.243 519 K HA 0.006 4.322 4.320 -0.007 0.000 0.201 519 K C 0.835 177.272 176.600 -0.271 0.000 1.051 519 K CA 0.906 56.975 56.287 -0.363 0.000 0.970 519 K CB -0.119 32.004 32.500 -0.627 0.000 0.755 519 K HN 0.154 nan 8.250 nan 0.000 0.465 520 Y N 0.707 121.037 120.300 0.051 0.000 2.498 520 Y HA 0.199 4.745 4.550 -0.007 0.000 0.259 520 Y C 0.096 175.958 175.900 -0.064 0.000 1.086 520 Y CA -0.461 57.686 58.100 0.079 0.000 1.287 520 Y CB 0.665 39.193 38.460 0.112 0.000 1.146 520 Y HN 0.082 nan 8.280 nan 0.000 0.523 521 D N -0.032 120.349 120.400 -0.031 0.000 2.735 521 D HA 0.197 4.833 4.640 -0.007 0.000 0.291 521 D C -2.261 173.900 176.300 -0.232 0.000 1.205 521 D CA -2.019 51.878 54.000 -0.171 0.000 0.777 521 D CB 0.807 41.516 40.800 -0.151 0.000 1.234 521 D HN -0.076 nan 8.370 nan 0.000 0.520 522 P HA -0.137 nan 4.420 nan 0.000 0.220 522 P C 0.911 178.122 177.300 -0.148 0.000 1.148 522 P CA 0.776 63.766 63.100 -0.183 0.000 0.803 522 P CB 0.408 32.027 31.700 -0.135 0.000 0.782 523 K N -0.495 119.815 120.400 -0.150 0.000 2.459 523 K HA 0.080 4.395 4.320 -0.007 0.000 0.193 523 K C 0.402 176.968 176.600 -0.058 0.000 1.030 523 K CA -0.115 56.123 56.287 -0.082 0.000 1.026 523 K CB -0.078 32.383 32.500 -0.066 0.000 0.809 523 K HN 0.010 nan 8.250 nan 0.000 0.504 524 R N 0.620 121.056 120.500 -0.108 0.000 3.264 524 R HA -0.180 4.156 4.340 -0.007 0.000 0.251 524 R C 0.394 176.685 176.300 -0.014 0.000 0.971 524 R CA 0.129 56.177 56.100 -0.087 0.000 0.658 524 R CB -2.200 28.071 30.300 -0.048 0.000 1.095 524 R HN 0.245 nan 8.270 nan 0.000 0.443 525 L N -0.523 120.689 121.223 -0.019 0.000 2.515 525 L HA 0.204 4.539 4.340 -0.007 0.000 0.223 525 L C 0.950 177.814 176.870 -0.009 0.000 1.079 525 L CA 0.172 55.028 54.840 0.027 0.000 0.857 525 L CB 0.180 42.281 42.059 0.070 0.000 1.050 525 L HN 0.164 nan 8.230 nan 0.000 0.476 526 L N 0.343 121.544 121.223 -0.037 0.000 2.326 526 L HA 0.205 4.541 4.340 -0.007 0.000 0.278 526 L C 0.514 177.351 176.870 -0.054 0.000 1.092 526 L CA -0.368 54.435 54.840 -0.060 0.000 0.810 526 L CB 1.110 43.191 42.059 0.036 0.000 1.153 526 L HN 0.104 nan 8.230 nan 0.000 0.439 527 S N 2.232 117.865 115.700 -0.112 0.000 3.447 527 S HA -0.098 4.368 4.470 -0.007 0.000 0.371 527 S C -1.397 173.204 174.600 0.002 0.000 0.951 527 S CA 0.204 58.375 58.200 -0.049 0.000 1.269 527 S CB -0.938 62.276 63.200 0.023 0.000 0.919 527 S HN 0.683 nan 8.310 nan 0.000 0.516 528 P HA -0.029 nan 4.420 nan 0.000 0.223 528 P C 1.598 178.935 177.300 0.063 0.000 1.151 528 P CA 1.338 64.468 63.100 0.050 0.000 0.787 528 P CB -0.265 31.467 31.700 0.052 0.000 0.788 529 G N 0.197 109.027 108.800 0.049 0.000 2.625 529 G HA2 -0.177 3.779 3.960 -0.007 0.000 0.214 529 G HA3 -0.177 3.779 3.960 -0.007 0.000 0.214 529 G C 1.519 176.444 174.900 0.042 0.000 1.132 529 G CA 0.158 45.281 45.100 0.038 0.000 0.782 529 G HN 0.232 nan 8.290 nan 0.000 0.538 530 Q N 0.307 120.144 119.800 0.061 0.000 2.311 530 Q HA -0.008 4.328 4.340 -0.007 0.000 0.203 530 Q C 0.461 176.573 176.000 0.187 0.000 0.954 530 Q CA 0.688 56.556 55.803 0.108 0.000 0.885 530 Q CB 0.160 28.915 28.738 0.028 0.000 0.963 530 Q HN 0.412 nan 8.270 nan 0.000 0.471 531 D N -0.735 119.742 120.400 0.130 0.000 2.800 531 D HA -0.198 4.438 4.640 -0.007 0.000 0.232 531 D C 0.601 176.975 176.300 0.124 0.000 1.137 531 D CA 0.513 54.613 54.000 0.166 0.000 0.718 531 D CB -1.430 39.504 40.800 0.224 0.000 1.084 531 D HN 0.352 nan 8.370 nan 0.000 0.432 532 I N -1.558 118.925 120.570 -0.146 0.000 2.512 532 I HA -0.062 4.104 4.170 -0.007 0.000 0.247 532 I C 1.626 177.489 176.117 -0.423 0.000 1.094 532 I CA 0.708 61.687 61.300 -0.535 0.000 1.427 532 I CB -0.100 37.439 38.000 -0.768 0.000 1.149 532 I HN -0.090 nan 8.210 nan 0.000 0.438 533 F N 0.349 120.333 119.950 0.058 0.000 2.706 533 F HA 0.265 4.788 4.527 -0.007 0.000 0.313 533 F C 0.234 176.070 175.800 0.061 0.000 1.096 533 F CA -0.449 57.601 58.000 0.082 0.000 1.219 533 F CB -0.144 38.881 39.000 0.042 0.000 1.051 533 F HN 0.001 nan 8.300 nan 0.000 0.568 534 N N 0.000 118.803 118.700 0.172 0.000 1.763 534 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 534 N CA 0.000 53.126 53.050 0.126 0.000 0.885 534 N CB 0.000 38.551 38.487 0.107 0.000 1.341 534 N HN 0.000 nan 8.380 nan 0.000 0.667