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 1btm_1_B DATA FIRST_RESID 1 DATA SEQUENCE RKPIIAGNWK MHKTLAEAVQ FVEDVKGHVP PADEVISVVC APFLFLDRLV DATA SEQUENCE QAADGTDLKI GAQTMHFADQ GAYTGEVSPV MLKDLGVTYV ILGHSERRQM DATA SEQUENCE FAETDETVNK KVLAAFTRGL IPIICCGESL EEREAGQTNA VVASQVEKAL DATA SEQUENCE AGLTPEQVKQ AVIAYEPIWA IGTGKSSTPE DANSVCGHIR SVVSRLFGPE DATA SEQUENCE AAEAIRIQYG GSVKPDNIRD FLAQQQIDGP LVGGASLEPA SFLQLVEAGR DATA SEQUENCE H 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.314 176.300 0.024 0.000 0.893 1 R CA 0.000 56.115 56.100 0.025 0.000 0.921 1 R CB 0.000 30.317 30.300 0.029 0.000 0.687 2 K N 4.451 124.865 120.400 0.023 0.000 2.447 2 K HA 0.141 4.462 4.320 0.002 0.000 0.281 2 K C -1.922 174.687 176.600 0.015 0.000 1.031 2 K CA -1.011 55.286 56.287 0.017 0.000 1.019 2 K CB 0.603 33.114 32.500 0.018 0.000 0.918 2 K HN 0.145 nan 8.250 nan 0.000 0.476 3 P HA 0.021 nan 4.420 nan 0.000 0.269 3 P C -0.692 176.600 177.300 -0.014 0.000 1.209 3 P CA 0.057 63.158 63.100 0.003 0.000 0.776 3 P CB 0.712 32.412 31.700 0.000 0.000 0.876 4 I N 2.166 122.723 120.570 -0.023 0.000 2.569 4 I HA 0.484 4.655 4.170 0.002 0.000 0.290 4 I C -1.340 174.730 176.117 -0.079 0.000 1.088 4 I CA -1.351 59.914 61.300 -0.058 0.000 1.047 4 I CB 1.413 39.384 38.000 -0.049 0.000 1.237 4 I HN 0.153 nan 8.210 nan 0.000 0.421 5 I N 7.542 128.042 120.570 -0.117 0.000 2.478 5 I HA 0.627 4.798 4.170 0.002 0.000 0.287 5 I C -0.417 175.622 176.117 -0.129 0.000 1.042 5 I CA -0.255 60.972 61.300 -0.122 0.000 1.067 5 I CB 1.956 39.864 38.000 -0.153 0.000 1.233 5 I HN 0.628 nan 8.210 nan 0.000 0.431 6 A N 4.283 127.039 122.820 -0.106 0.000 2.342 6 A HA 0.862 5.183 4.320 0.002 0.000 0.323 6 A C -0.034 177.549 177.584 -0.002 0.000 1.125 6 A CA -0.629 51.355 52.037 -0.088 0.000 0.785 6 A CB 1.262 20.165 19.000 -0.162 0.000 1.221 6 A HN 0.777 nan 8.150 nan 0.000 0.463 7 G N 0.953 109.797 108.800 0.074 0.000 2.335 7 G HA2 0.430 4.391 3.960 0.002 0.000 0.314 7 G HA3 0.430 4.391 3.960 0.002 0.000 0.314 7 G C -0.386 174.458 174.900 -0.094 0.000 1.129 7 G CA -0.522 44.639 45.100 0.102 0.000 0.912 7 G HN 0.806 nan 8.290 nan 0.000 0.443 8 N N 2.364 121.051 118.700 -0.022 0.000 2.527 8 N HA 0.104 4.845 4.740 0.002 0.000 0.236 8 N C 0.406 175.969 175.510 0.088 0.000 0.999 8 N CA -0.895 52.118 53.050 -0.061 0.000 0.935 8 N CB 0.607 39.045 38.487 -0.082 0.000 1.132 8 N HN 0.531 nan 8.380 nan 0.000 0.511 9 W N 3.506 124.738 121.300 -0.114 0.000 2.467 9 W HA 0.082 4.743 4.660 0.002 0.000 0.275 9 W C 1.139 177.664 176.519 0.009 0.000 1.239 9 W CA 0.042 57.342 57.345 -0.076 0.000 1.266 9 W CB -0.449 28.941 29.460 -0.117 0.000 1.112 9 W HN 0.598 nan 8.180 nan 0.000 0.576 10 K N -1.956 118.532 120.400 0.146 0.000 1.705 10 K HA -0.325 3.996 4.320 0.002 0.000 0.508 10 K C 0.146 176.766 176.600 0.034 0.000 1.840 10 K CA 1.194 57.502 56.287 0.036 0.000 0.816 10 K CB -1.450 31.099 32.500 0.082 0.000 1.348 10 K HN -0.021 nan 8.250 nan 0.000 0.681 11 M N 2.046 121.600 119.600 -0.076 0.000 2.974 11 M HA 0.107 4.589 4.480 0.002 0.000 0.301 11 M C 0.157 176.288 176.300 -0.281 0.000 1.409 11 M CA 0.591 55.803 55.300 -0.148 0.000 1.515 11 M CB -0.156 32.336 32.600 -0.180 0.000 1.163 11 M HN 0.538 nan 8.290 nan 0.000 0.520 12 H N 0.354 119.452 119.070 0.047 0.000 3.643 12 H HA 0.341 4.899 4.556 0.002 0.000 0.256 12 H C -0.253 175.040 175.328 -0.059 0.000 1.107 12 H CA -0.117 55.922 56.048 -0.014 0.000 1.175 12 H CB 0.895 30.616 29.762 -0.067 0.000 1.519 12 H HN 0.408 nan 8.280 nan 0.000 0.565 13 K N 0.176 120.643 120.400 0.110 0.000 2.279 13 K HA 0.421 4.742 4.320 0.002 0.000 0.238 13 K C -0.412 176.179 176.600 -0.015 0.000 1.084 13 K CA -0.697 55.547 56.287 -0.072 0.000 0.885 13 K CB 1.827 34.077 32.500 -0.416 0.000 1.319 13 K HN 0.029 nan 8.250 nan 0.000 0.494 14 T N -1.569 112.822 114.554 -0.272 0.000 2.918 14 T HA 0.193 4.544 4.350 0.002 0.000 0.286 14 T C 0.954 175.171 174.700 -0.805 0.000 1.026 14 T CA -0.832 61.093 62.100 -0.291 0.000 1.031 14 T CB 1.138 69.926 68.868 -0.133 0.000 1.046 14 T HN 0.437 nan 8.240 nan 0.000 0.479 15 L N 2.386 123.119 121.223 -0.815 0.000 2.010 15 L HA -0.078 4.263 4.340 0.002 0.000 0.219 15 L C 2.761 179.390 176.870 -0.401 0.000 1.077 15 L CA 2.902 57.307 54.840 -0.724 0.000 0.773 15 L CB -1.536 40.448 42.059 -0.125 0.000 0.892 15 L HN 0.978 nan 8.230 nan 0.000 0.436 16 A N -0.969 121.708 122.820 -0.237 0.000 1.865 16 A HA -0.277 4.045 4.320 0.002 0.000 0.217 16 A C 2.142 179.631 177.584 -0.159 0.000 1.191 16 A CA 2.019 53.970 52.037 -0.143 0.000 0.623 16 A CB -0.824 18.118 19.000 -0.096 0.000 0.826 16 A HN 0.649 nan 8.150 nan 0.000 0.444 17 E N -0.426 119.647 120.200 -0.210 0.000 2.070 17 E HA -0.206 4.145 4.350 0.002 0.000 0.197 17 E C 2.371 178.850 176.600 -0.201 0.000 1.004 17 E CA 1.109 57.391 56.400 -0.196 0.000 0.805 17 E CB -0.365 29.187 29.700 -0.246 0.000 0.744 17 E HN 0.626 nan 8.360 nan 0.000 0.451 18 A N 1.228 123.842 122.820 -0.342 0.000 1.892 18 A HA -0.210 4.112 4.320 0.002 0.000 0.218 18 A C 2.596 180.224 177.584 0.073 0.000 1.188 18 A CA 2.184 54.110 52.037 -0.186 0.000 0.631 18 A CB -1.065 17.742 19.000 -0.321 0.000 0.822 18 A HN 0.255 nan 8.150 nan 0.000 0.447 19 V N -2.420 117.489 119.914 -0.008 0.000 2.427 19 V HA -0.086 4.036 4.120 0.002 0.000 0.248 19 V C 2.650 178.790 176.094 0.077 0.000 1.051 19 V CA 2.346 64.678 62.300 0.053 0.000 1.048 19 V CB -1.829 30.003 31.823 0.015 0.000 0.666 19 V HN 0.683 nan 8.190 nan 0.000 0.456 20 Q N -0.015 119.811 119.800 0.043 0.000 2.170 20 Q HA -0.159 4.182 4.340 0.002 0.000 0.203 20 Q C 2.022 178.077 176.000 0.092 0.000 0.976 20 Q CA 1.972 57.799 55.803 0.040 0.000 0.858 20 Q CB -1.120 27.615 28.738 -0.004 0.000 0.907 20 Q HN 0.804 nan 8.270 nan 0.000 0.433 21 F N 0.626 120.562 119.950 -0.023 0.000 2.075 21 F HA -0.141 4.387 4.527 0.002 0.000 0.297 21 F C 2.304 178.136 175.800 0.053 0.000 1.113 21 F CA 1.835 59.844 58.000 0.014 0.000 1.218 21 F CB -0.320 38.703 39.000 0.038 0.000 0.984 21 F HN 0.113 nan 8.300 nan 0.000 0.472 22 V N 0.086 120.264 119.914 0.441 0.000 2.392 22 V HA -0.291 3.831 4.120 0.002 0.000 0.249 22 V C 2.312 178.487 176.094 0.135 0.000 1.059 22 V CA 2.146 64.604 62.300 0.262 0.000 1.051 22 V CB -0.716 31.207 31.823 0.165 0.000 0.658 22 V HN 0.247 nan 8.190 nan 0.000 0.455 23 E N 0.453 120.715 120.200 0.103 0.000 2.058 23 E HA -0.205 4.147 4.350 0.002 0.000 0.194 23 E C 1.914 178.548 176.600 0.057 0.000 0.997 23 E CA 1.666 58.102 56.400 0.060 0.000 0.801 23 E CB -0.369 29.358 29.700 0.044 0.000 0.746 23 E HN 0.629 nan 8.360 nan 0.000 0.450 24 D N -0.786 119.635 120.400 0.035 0.000 2.097 24 D HA -0.121 4.521 4.640 0.002 0.000 0.195 24 D C 2.027 178.394 176.300 0.112 0.000 0.989 24 D CA 1.075 55.092 54.000 0.030 0.000 0.827 24 D CB -0.394 40.349 40.800 -0.095 0.000 0.966 24 D HN 0.074 nan 8.370 nan 0.000 0.456 25 V N 1.657 121.598 119.914 0.045 0.000 2.283 25 V HA -0.219 3.902 4.120 0.002 0.000 0.243 25 V C 2.382 178.567 176.094 0.153 0.000 1.039 25 V CA 1.824 64.210 62.300 0.142 0.000 1.016 25 V CB -0.596 31.285 31.823 0.098 0.000 0.650 25 V HN 0.306 nan 8.190 nan 0.000 0.449 26 K N 1.333 121.785 120.400 0.087 0.000 2.242 26 K HA -0.208 4.113 4.320 0.002 0.000 0.206 26 K C 1.800 178.356 176.600 -0.072 0.000 1.045 26 K CA 2.163 58.470 56.287 0.032 0.000 0.930 26 K CB -0.761 31.756 32.500 0.028 0.000 0.726 26 K HN 0.463 nan 8.250 nan 0.000 0.462 27 G N -0.277 108.374 108.800 -0.249 0.000 2.777 27 G HA2 -0.072 3.890 3.960 0.002 0.000 0.211 27 G HA3 -0.072 3.890 3.960 0.002 0.000 0.211 27 G C 0.281 174.756 174.900 -0.708 0.000 1.149 27 G CA 0.271 45.064 45.100 -0.512 0.000 0.785 27 G HN 0.581 nan 8.290 nan 0.000 0.536 28 H N -1.411 117.700 119.070 0.069 0.000 2.923 28 H HA 0.392 4.950 4.556 0.003 0.000 0.268 28 H C 0.394 175.782 175.328 0.100 0.000 1.148 28 H CA -0.691 55.406 56.048 0.081 0.000 1.146 28 H CB 0.740 30.541 29.762 0.066 0.000 1.607 28 H HN 0.065 nan 8.280 nan 0.000 0.566 29 V N 2.990 122.984 119.914 0.134 0.000 2.843 29 V HA 0.066 4.188 4.120 0.002 0.000 0.305 29 V C -1.720 174.401 176.094 0.045 0.000 1.065 29 V CA -1.413 60.961 62.300 0.124 0.000 1.116 29 V CB 1.142 33.049 31.823 0.140 0.000 0.968 29 V HN 0.205 nan 8.190 nan 0.000 0.487 30 P HA 0.160 nan 4.420 nan 0.000 0.270 30 P C -2.565 174.624 177.300 -0.185 0.000 1.223 30 P CA -0.920 62.033 63.100 -0.245 0.000 0.785 30 P CB -0.136 31.376 31.700 -0.313 0.000 0.923 31 P HA -0.050 nan 4.420 nan 0.000 0.266 31 P C 0.261 177.512 177.300 -0.082 0.000 1.195 31 P CA 0.298 63.335 63.100 -0.106 0.000 0.768 31 P CB 0.504 32.157 31.700 -0.080 0.000 0.838 32 A N 3.620 126.419 122.820 -0.035 0.000 2.032 32 A HA -0.220 4.101 4.320 0.002 0.000 0.221 32 A C 1.797 179.372 177.584 -0.016 0.000 1.165 32 A CA 2.006 54.034 52.037 -0.016 0.000 0.645 32 A CB -1.184 17.819 19.000 0.005 0.000 0.807 32 A HN 0.714 nan 8.150 nan 0.000 0.453 33 D N -0.963 119.425 120.400 -0.020 0.000 2.312 33 D HA -0.128 4.513 4.640 0.002 0.000 0.211 33 D C 1.364 177.652 176.300 -0.020 0.000 0.964 33 D CA 1.337 55.331 54.000 -0.011 0.000 0.877 33 D CB -0.115 40.683 40.800 -0.003 0.000 0.924 33 D HN 0.663 nan 8.370 nan 0.000 0.515 34 E N -0.356 119.815 120.200 -0.049 0.000 2.152 34 E HA 0.166 4.517 4.350 0.002 0.000 0.195 34 E C 0.023 176.590 176.600 -0.056 0.000 0.934 34 E CA 0.199 56.564 56.400 -0.059 0.000 0.869 34 E CB 1.381 31.014 29.700 -0.112 0.000 0.842 34 E HN -0.011 nan 8.360 nan 0.000 0.472 35 V N 1.759 121.628 119.914 -0.074 0.000 2.808 35 V HA 0.290 4.411 4.120 0.002 0.000 0.308 35 V C -0.845 175.218 176.094 -0.051 0.000 1.099 35 V CA -0.708 61.555 62.300 -0.061 0.000 0.920 35 V CB 2.132 33.905 31.823 -0.082 0.000 1.014 35 V HN 0.139 nan 8.190 nan 0.000 0.425 36 I N 3.142 123.686 120.570 -0.043 0.000 2.322 36 I HA 0.300 4.471 4.170 0.002 0.000 0.292 36 I C 0.179 176.240 176.117 -0.093 0.000 1.060 36 I CA 0.228 61.500 61.300 -0.046 0.000 1.309 36 I CB 1.074 39.059 38.000 -0.026 0.000 1.415 36 I HN 0.528 nan 8.210 nan 0.000 0.492 37 S N 6.119 121.787 115.700 -0.053 0.000 2.422 37 S HA 0.553 5.025 4.470 0.002 0.000 0.308 37 S C -0.187 174.412 174.600 -0.002 0.000 1.097 37 S CA -0.638 57.564 58.200 0.004 0.000 1.099 37 S CB 1.581 64.844 63.200 0.105 0.000 0.976 37 S HN 0.343 nan 8.310 nan 0.000 0.471 38 V N 3.755 123.645 119.914 -0.040 0.000 2.577 38 V HA 0.436 4.558 4.120 0.002 0.000 0.303 38 V C -0.545 175.481 176.094 -0.113 0.000 1.042 38 V CA -0.763 61.434 62.300 -0.172 0.000 0.872 38 V CB 1.968 33.469 31.823 -0.537 0.000 0.998 38 V HN 0.645 nan 8.190 nan 0.000 0.423 39 V N 3.370 123.128 119.914 -0.260 0.000 2.334 39 V HA 0.249 4.371 4.120 0.002 0.000 0.281 39 V C -0.013 175.699 176.094 -0.636 0.000 1.016 39 V CA -0.403 61.554 62.300 -0.572 0.000 0.832 39 V CB 1.338 32.642 31.823 -0.866 0.000 0.999 39 V HN 1.007 nan 8.190 nan 0.000 0.439 40 C N 6.039 124.989 119.300 -0.583 0.000 2.289 40 C HA 0.726 5.187 4.460 0.002 0.000 0.340 40 C C 1.060 175.715 174.990 -0.559 0.000 1.152 40 C CA -0.558 58.191 59.018 -0.448 0.000 1.650 40 C CB -1.037 26.535 27.740 -0.281 0.000 2.203 40 C HN 0.948 nan 8.230 nan 0.000 0.511 41 A N 5.816 128.324 122.820 -0.520 0.000 2.269 41 A HA 0.866 5.187 4.320 0.002 0.000 0.327 41 A C -2.658 174.809 177.584 -0.196 0.000 1.112 41 A CA -1.467 50.391 52.037 -0.299 0.000 0.865 41 A CB 0.377 19.217 19.000 -0.267 0.000 1.227 41 A HN 0.534 nan 8.150 nan 0.000 0.498 42 P HA 0.170 nan 4.420 nan 0.000 0.271 42 P C 0.238 177.288 177.300 -0.417 0.000 1.218 42 P CA -0.128 62.743 63.100 -0.381 0.000 0.780 42 P CB 0.158 31.599 31.700 -0.432 0.000 0.901 43 F N 0.927 120.710 119.950 -0.280 0.000 2.085 43 F HA -0.242 4.286 4.527 0.002 0.000 0.299 43 F C 2.113 177.757 175.800 -0.259 0.000 1.096 43 F CA 1.640 59.504 58.000 -0.226 0.000 1.227 43 F CB -1.766 37.126 39.000 -0.181 0.000 0.983 43 F HN 0.225 nan 8.300 nan 0.000 0.482 44 L N -1.544 119.545 121.223 -0.224 0.000 2.129 44 L HA -0.242 4.100 4.340 0.002 0.000 0.212 44 L C 2.055 178.911 176.870 -0.022 0.000 1.087 44 L CA 1.200 55.912 54.840 -0.213 0.000 0.757 44 L CB -0.867 40.993 42.059 -0.331 0.000 0.896 44 L HN 0.043 nan 8.230 nan 0.000 0.434 45 F N -1.365 118.631 119.950 0.077 0.000 2.754 45 F HA 0.117 4.645 4.527 0.002 0.000 0.297 45 F C 2.027 177.855 175.800 0.046 0.000 1.122 45 F CA -0.403 57.639 58.000 0.071 0.000 1.400 45 F CB -1.109 37.959 39.000 0.114 0.000 1.117 45 F HN -0.094 nan 8.300 nan 0.000 0.587 46 L N 0.224 121.533 121.223 0.144 0.000 2.021 46 L HA -0.298 4.043 4.340 0.002 0.000 0.215 46 L C 2.429 179.344 176.870 0.076 0.000 1.074 46 L CA 2.019 56.907 54.840 0.080 0.000 0.760 46 L CB -0.700 41.402 42.059 0.072 0.000 0.889 46 L HN 0.128 nan 8.230 nan 0.000 0.433 47 D N 0.166 120.615 120.400 0.081 0.000 2.108 47 D HA -0.215 4.426 4.640 0.002 0.000 0.190 47 D C 2.299 178.638 176.300 0.065 0.000 0.995 47 D CA 1.644 55.681 54.000 0.061 0.000 0.834 47 D CB -0.005 40.828 40.800 0.055 0.000 0.967 47 D HN 0.092 nan 8.370 nan 0.000 0.446 48 R N -0.621 119.932 120.500 0.089 0.000 2.096 48 R HA -0.111 4.231 4.340 0.002 0.000 0.235 48 R C 2.357 178.698 176.300 0.068 0.000 1.127 48 R CA 0.673 56.818 56.100 0.075 0.000 0.968 48 R CB -0.555 29.796 30.300 0.084 0.000 0.861 48 R HN 0.286 nan 8.270 nan 0.000 0.440 49 L N 0.318 121.592 121.223 0.085 0.000 2.083 49 L HA -0.124 4.217 4.340 0.002 0.000 0.209 49 L C 2.419 179.307 176.870 0.030 0.000 1.083 49 L CA 1.261 56.137 54.840 0.060 0.000 0.752 49 L CB -0.763 41.324 42.059 0.047 0.000 0.899 49 L HN -0.074 nan 8.230 nan 0.000 0.433 50 V N -1.167 118.763 119.914 0.027 0.000 2.407 50 V HA -0.314 3.808 4.120 0.002 0.000 0.248 50 V C 2.513 178.618 176.094 0.019 0.000 1.055 50 V CA 1.471 63.781 62.300 0.016 0.000 1.049 50 V CB -0.443 31.390 31.823 0.015 0.000 0.662 50 V HN 0.468 nan 8.190 nan 0.000 0.455 51 Q N -0.473 119.342 119.800 0.025 0.000 2.062 51 Q HA 0.017 4.358 4.340 0.002 0.000 0.196 51 Q C 2.381 178.395 176.000 0.023 0.000 0.967 51 Q CA 1.538 57.355 55.803 0.022 0.000 0.832 51 Q CB -0.472 28.281 28.738 0.024 0.000 0.899 51 Q HN 0.625 nan 8.270 nan 0.000 0.442 52 A N 0.684 123.523 122.820 0.031 0.000 1.978 52 A HA -0.099 4.222 4.320 0.002 0.000 0.220 52 A C 1.773 179.374 177.584 0.029 0.000 1.170 52 A CA 1.510 53.566 52.037 0.033 0.000 0.636 52 A CB -0.681 18.347 19.000 0.047 0.000 0.810 52 A HN 0.349 nan 8.150 nan 0.000 0.448 53 A N 1.044 123.880 122.820 0.026 0.000 2.840 53 A HA 0.234 4.555 4.320 0.002 0.000 0.269 53 A C 1.167 178.761 177.584 0.016 0.000 1.439 53 A CA 0.451 52.501 52.037 0.021 0.000 1.083 53 A CB -0.809 18.200 19.000 0.016 0.000 1.019 53 A HN 0.705 nan 8.150 nan 0.000 0.607 54 D N 1.030 121.439 120.400 0.015 0.000 2.564 54 D HA -0.235 4.406 4.640 0.002 0.000 0.209 54 D C 1.136 177.441 176.300 0.009 0.000 1.075 54 D CA 1.856 55.862 54.000 0.011 0.000 0.922 54 D CB -0.414 40.392 40.800 0.009 0.000 1.186 54 D HN 0.426 nan 8.370 nan 0.000 0.487 55 G N 0.688 109.492 108.800 0.007 0.000 4.828 55 G HA2 0.409 4.371 3.960 0.002 0.000 0.294 55 G HA3 0.409 4.371 3.960 0.002 0.000 0.294 55 G C 0.078 174.980 174.900 0.005 0.000 1.288 55 G CA 0.013 45.117 45.100 0.006 0.000 0.987 55 G HN 0.598 nan 8.290 nan 0.000 0.587 56 T N -3.064 111.494 114.554 0.008 0.000 2.910 56 T HA 0.431 4.782 4.350 0.002 0.000 0.279 56 T C 0.143 174.853 174.700 0.016 0.000 0.989 56 T CA -0.601 61.503 62.100 0.007 0.000 0.968 56 T CB 2.237 71.109 68.868 0.008 0.000 1.135 56 T HN -0.146 nan 8.240 nan 0.000 0.562 57 D N -0.212 120.200 120.400 0.019 0.000 2.349 57 D HA 0.135 4.776 4.640 0.002 0.000 0.214 57 D C 0.310 176.635 176.300 0.043 0.000 1.063 57 D CA -0.112 53.904 54.000 0.026 0.000 0.847 57 D CB 0.121 40.930 40.800 0.014 0.000 0.933 57 D HN 0.285 nan 8.370 nan 0.000 0.513 58 L N 2.318 123.571 121.223 0.050 0.000 2.456 58 L HA 0.065 4.406 4.340 0.002 0.000 0.277 58 L C 0.135 177.027 176.870 0.035 0.000 1.124 58 L CA 0.406 55.284 54.840 0.063 0.000 0.880 58 L CB 0.183 42.282 42.059 0.066 0.000 1.192 58 L HN -0.303 nan 8.230 nan 0.000 0.463 59 K N 5.416 125.836 120.400 0.033 0.000 2.118 59 K HA 0.474 4.796 4.320 0.002 0.000 0.264 59 K C -0.323 176.273 176.600 -0.007 0.000 1.000 59 K CA -0.768 55.551 56.287 0.054 0.000 0.929 59 K CB 2.055 34.641 32.500 0.142 0.000 1.021 59 K HN 0.453 nan 8.250 nan 0.000 0.463 60 I N 1.005 121.585 120.570 0.016 0.000 2.441 60 I HA 0.420 4.592 4.170 0.002 0.000 0.295 60 I C 0.589 176.705 176.117 -0.003 0.000 0.994 60 I CA -0.441 60.825 61.300 -0.057 0.000 1.144 60 I CB 1.277 39.242 38.000 -0.058 0.000 1.314 60 I HN 0.643 nan 8.210 nan 0.000 0.445 61 G N 3.517 112.270 108.800 -0.078 0.000 2.619 61 G HA2 0.766 4.728 3.960 0.002 0.000 0.296 61 G HA3 0.766 4.728 3.960 0.002 0.000 0.296 61 G C -1.394 173.440 174.900 -0.110 0.000 1.334 61 G CA -0.559 44.527 45.100 -0.023 0.000 0.934 61 G HN 0.726 nan 8.290 nan 0.000 0.476 62 A N -0.115 122.661 122.820 -0.074 0.000 2.294 62 A HA 0.617 4.938 4.320 0.002 0.000 0.330 62 A C 0.707 178.171 177.584 -0.199 0.000 1.133 62 A CA -0.540 51.405 52.037 -0.153 0.000 0.836 62 A CB 1.206 20.215 19.000 0.015 0.000 1.190 62 A HN 0.642 nan 8.150 nan 0.000 0.492 63 Q N -0.242 119.342 119.800 -0.361 0.000 2.403 63 Q HA 0.158 4.499 4.340 0.002 0.000 0.203 63 Q C -0.280 175.608 176.000 -0.186 0.000 0.932 63 Q CA 1.054 56.686 55.803 -0.285 0.000 0.945 63 Q CB 0.214 28.743 28.738 -0.348 0.000 1.045 63 Q HN 0.901 nan 8.270 nan 0.000 0.511 64 T N -1.204 113.271 114.554 -0.133 0.000 2.669 64 T HA 0.574 4.925 4.350 0.002 0.000 0.302 64 T C -1.127 173.708 174.700 0.224 0.000 1.659 64 T CA -0.978 61.155 62.100 0.055 0.000 0.979 64 T CB 1.084 70.011 68.868 0.098 0.000 1.895 64 T HN 0.242 nan 8.240 nan 0.000 0.466 65 M N -0.893 118.829 119.600 0.205 0.000 3.098 65 M HA 0.477 4.959 4.480 0.002 0.000 0.257 65 M C -1.551 174.784 176.300 0.058 0.000 0.904 65 M CA -1.025 54.361 55.300 0.144 0.000 0.791 65 M CB 1.065 33.716 32.600 0.085 0.000 1.609 65 M HN 0.859 nan 8.290 nan 0.000 0.571 66 H N 0.874 119.863 119.070 -0.134 0.000 2.490 66 H HA 0.541 5.098 4.556 0.002 0.000 0.354 66 H C -0.288 174.916 175.328 -0.207 0.000 1.365 66 H CA 0.135 56.007 56.048 -0.293 0.000 1.413 66 H CB 1.031 30.486 29.762 -0.511 0.000 1.631 66 H HN 0.823 nan 8.280 nan 0.000 0.607 67 F N -0.544 118.974 119.950 -0.719 0.000 2.727 67 F HA 0.526 5.054 4.527 0.002 0.000 0.302 67 F C 0.189 175.886 175.800 -0.171 0.000 1.097 67 F CA -0.316 57.459 58.000 -0.375 0.000 1.330 67 F CB -0.276 38.487 39.000 -0.394 0.000 1.084 67 F HN 0.326 nan 8.300 nan 0.000 0.578 68 A N 0.446 123.233 122.820 -0.054 0.000 2.330 68 A HA 0.490 4.812 4.320 0.002 0.000 0.329 68 A C 0.533 178.162 177.584 0.075 0.000 1.135 68 A CA -0.504 51.603 52.037 0.116 0.000 0.817 68 A CB 0.642 19.702 19.000 0.100 0.000 1.269 68 A HN 0.132 nan 8.150 nan 0.000 0.469 69 D N -0.130 120.320 120.400 0.083 0.000 2.149 69 D HA -0.002 4.640 4.640 0.002 0.000 0.201 69 D C 0.583 176.900 176.300 0.029 0.000 0.972 69 D CA 1.783 55.810 54.000 0.045 0.000 0.835 69 D CB 0.194 41.021 40.800 0.045 0.000 0.966 69 D HN 0.732 nan 8.370 nan 0.000 0.476 70 Q N -1.843 117.992 119.800 0.059 0.000 2.647 70 Q HA 0.539 4.881 4.340 0.002 0.000 0.283 70 Q C -0.642 175.420 176.000 0.103 0.000 0.943 70 Q CA -1.029 54.800 55.803 0.043 0.000 0.813 70 Q CB 1.977 30.723 28.738 0.013 0.000 1.477 70 Q HN 0.057 nan 8.270 nan 0.000 0.393 71 G N -0.128 108.711 108.800 0.066 0.000 2.343 71 G HA2 0.456 4.417 3.960 0.002 0.000 0.289 71 G HA3 0.456 4.417 3.960 0.002 0.000 0.289 71 G C -1.504 173.276 174.900 -0.200 0.000 1.295 71 G CA -0.404 44.687 45.100 -0.015 0.000 0.869 71 G HN 1.090 nan 8.290 nan 0.000 0.522 72 A N 0.065 122.583 122.820 -0.504 0.000 3.063 72 A HA 0.619 4.940 4.320 0.002 0.000 0.263 72 A C -0.727 176.450 177.584 -0.678 0.000 1.736 72 A CA -0.082 51.667 52.037 -0.480 0.000 1.408 72 A CB -1.043 17.735 19.000 -0.370 0.000 1.108 72 A HN 0.767 nan 8.150 nan 0.000 0.621 73 Y N 0.236 120.397 120.300 -0.232 0.000 2.837 73 Y HA 0.216 4.767 4.550 0.002 0.000 0.356 73 Y C 0.712 176.472 175.900 -0.234 0.000 1.035 73 Y CA -0.789 57.137 58.100 -0.291 0.000 1.165 73 Y CB 0.204 38.306 38.460 -0.595 0.000 1.147 73 Y HN 0.312 nan 8.280 nan 0.000 0.628 74 T N 1.697 116.207 114.554 -0.074 0.000 2.765 74 T HA 0.228 4.579 4.350 0.002 0.000 0.275 74 T C 1.300 175.957 174.700 -0.072 0.000 1.007 74 T CA 1.881 63.937 62.100 -0.074 0.000 1.175 74 T CB 0.112 68.941 68.868 -0.065 0.000 0.993 74 T HN 1.077 nan 8.240 nan 0.000 0.510 75 G N 3.135 111.879 108.800 -0.093 0.000 2.308 75 G HA2 -0.199 3.763 3.960 0.002 0.000 0.221 75 G HA3 -0.199 3.763 3.960 0.002 0.000 0.221 75 G C 0.120 174.932 174.900 -0.147 0.000 1.032 75 G CA -0.365 44.672 45.100 -0.105 0.000 0.623 75 G HN 0.626 nan 8.290 nan 0.000 0.506 76 E N 0.191 120.297 120.200 -0.156 0.000 2.392 76 E HA 0.549 4.900 4.350 0.002 0.000 0.256 76 E C -0.044 176.386 176.600 -0.283 0.000 1.145 76 E CA -0.160 56.117 56.400 -0.206 0.000 0.929 76 E CB 1.800 31.343 29.700 -0.262 0.000 0.998 76 E HN 0.319 nan 8.360 nan 0.000 0.442 77 V N 1.337 121.049 119.914 -0.337 0.000 2.588 77 V HA 0.205 4.326 4.120 0.002 0.000 0.304 77 V C 0.108 176.078 176.094 -0.207 0.000 1.042 77 V CA -0.616 61.446 62.300 -0.397 0.000 0.877 77 V CB 1.995 33.298 31.823 -0.866 0.000 0.996 77 V HN 0.766 nan 8.190 nan 0.000 0.425 78 S N 6.151 121.761 115.700 -0.151 0.000 2.646 78 S HA 0.493 4.964 4.470 0.002 0.000 0.276 78 S C -1.612 172.957 174.600 -0.051 0.000 1.222 78 S CA -1.244 56.911 58.200 -0.075 0.000 1.014 78 S CB 1.677 64.845 63.200 -0.054 0.000 0.991 78 S HN 0.551 nan 8.310 nan 0.000 0.533 79 P HA -0.056 nan 4.420 nan 0.000 0.220 79 P C 1.546 178.830 177.300 -0.026 0.000 1.148 79 P CA 0.582 63.670 63.100 -0.020 0.000 0.803 79 P CB -0.204 31.491 31.700 -0.010 0.000 0.782 80 V N 0.097 119.998 119.914 -0.023 0.000 2.244 80 V HA -0.248 3.873 4.120 0.002 0.000 0.244 80 V C 2.797 178.872 176.094 -0.033 0.000 1.042 80 V CA 1.959 64.246 62.300 -0.023 0.000 1.006 80 V CB -1.198 30.616 31.823 -0.016 0.000 0.641 80 V HN 0.010 nan 8.190 nan 0.000 0.446 81 M N -0.515 119.057 119.600 -0.046 0.000 2.088 81 M HA -0.257 4.224 4.480 0.002 0.000 0.256 81 M C 2.210 178.483 176.300 -0.046 0.000 1.071 81 M CA 2.131 57.396 55.300 -0.058 0.000 1.097 81 M CB -0.683 31.859 32.600 -0.096 0.000 1.315 81 M HN 0.255 nan 8.290 nan 0.000 0.406 82 L N -0.609 120.590 121.223 -0.040 0.000 2.083 82 L HA -0.220 4.121 4.340 0.002 0.000 0.209 82 L C 2.729 179.586 176.870 -0.021 0.000 1.083 82 L CA 0.993 55.824 54.840 -0.014 0.000 0.752 82 L CB -0.804 41.261 42.059 0.011 0.000 0.899 82 L HN 0.287 nan 8.230 nan 0.000 0.433 83 K N 0.475 120.856 120.400 -0.032 0.000 2.002 83 K HA -0.229 4.093 4.320 0.002 0.000 0.209 83 K C 1.718 178.300 176.600 -0.029 0.000 1.048 83 K CA 1.861 58.126 56.287 -0.038 0.000 0.930 83 K CB -0.350 32.126 32.500 -0.041 0.000 0.714 83 K HN 0.172 nan 8.250 nan 0.000 0.438 84 D N 0.672 121.057 120.400 -0.025 0.000 2.203 84 D HA -0.169 4.472 4.640 0.002 0.000 0.199 84 D C 1.913 178.204 176.300 -0.016 0.000 0.997 84 D CA 0.971 54.959 54.000 -0.021 0.000 0.863 84 D CB 0.019 40.806 40.800 -0.022 0.000 0.928 84 D HN 0.147 nan 8.370 nan 0.000 0.458 85 L N -1.640 119.575 121.223 -0.014 0.000 2.240 85 L HA 0.110 4.451 4.340 0.002 0.000 0.211 85 L C 1.765 178.632 176.870 -0.004 0.000 1.106 85 L CA 0.888 55.724 54.840 -0.006 0.000 0.793 85 L CB -0.062 41.998 42.059 0.002 0.000 0.927 85 L HN 0.382 nan 8.230 nan 0.000 0.446 86 G N -0.661 108.133 108.800 -0.011 0.000 2.168 86 G HA2 -0.202 3.759 3.960 0.002 0.000 0.197 86 G HA3 -0.202 3.759 3.960 0.002 0.000 0.197 86 G C 0.116 175.009 174.900 -0.012 0.000 0.997 86 G CA -0.170 44.923 45.100 -0.011 0.000 0.658 86 G HN 0.033 nan 8.290 nan 0.000 0.513 87 V N 1.733 121.640 119.914 -0.013 0.000 2.637 87 V HA 0.477 4.598 4.120 0.002 0.000 0.296 87 V C 1.685 177.753 176.094 -0.042 0.000 1.046 87 V CA 1.339 63.633 62.300 -0.010 0.000 1.066 87 V CB 1.353 33.178 31.823 0.003 0.000 0.968 87 V HN 0.675 nan 8.190 nan 0.000 0.483 88 T N 0.634 115.163 114.554 -0.043 0.000 2.955 88 T HA 0.268 4.619 4.350 0.002 0.000 0.251 88 T C 0.093 174.560 174.700 -0.388 0.000 1.002 88 T CA 0.097 62.080 62.100 -0.194 0.000 0.970 88 T CB 0.081 68.825 68.868 -0.208 0.000 1.091 88 T HN 0.356 nan 8.240 nan 0.000 0.495 89 Y N 0.582 120.830 120.300 -0.087 0.000 2.549 89 Y HA 0.733 5.284 4.550 0.002 0.000 0.339 89 Y C -0.513 175.331 175.900 -0.094 0.000 1.053 89 Y CA -1.403 56.639 58.100 -0.097 0.000 1.105 89 Y CB 2.240 40.645 38.460 -0.092 0.000 1.258 89 Y HN 0.022 nan 8.280 nan 0.000 0.478 90 V N 4.305 124.256 119.914 0.060 0.000 2.711 90 V HA 0.478 4.600 4.120 0.002 0.000 0.304 90 V C -1.096 175.006 176.094 0.014 0.000 1.097 90 V CA -0.758 61.550 62.300 0.012 0.000 0.906 90 V CB 1.254 33.071 31.823 -0.009 0.000 1.015 90 V HN 0.684 nan 8.190 nan 0.000 0.427 91 I N 7.200 127.767 120.570 -0.006 0.000 2.496 91 I HA 0.351 4.522 4.170 0.002 0.000 0.285 91 I C -0.353 175.780 176.117 0.026 0.000 1.080 91 I CA 0.070 61.375 61.300 0.008 0.000 1.404 91 I CB 0.864 38.855 38.000 -0.014 0.000 1.403 91 I HN 0.413 nan 8.210 nan 0.000 0.539 92 L N 5.046 126.295 121.223 0.043 0.000 2.386 92 L HA 0.509 4.850 4.340 0.002 0.000 0.271 92 L C 0.775 177.683 176.870 0.063 0.000 0.993 92 L CA -0.689 54.182 54.840 0.052 0.000 0.819 92 L CB 1.866 43.949 42.059 0.039 0.000 1.294 92 L HN 0.876 nan 8.230 nan 0.000 0.414 93 G N 0.560 109.405 108.800 0.075 0.000 2.221 93 G HA2 -0.267 3.694 3.960 0.002 0.000 0.265 93 G HA3 -0.267 3.694 3.960 0.002 0.000 0.265 93 G C 0.247 175.182 174.900 0.058 0.000 1.041 93 G CA 0.020 45.158 45.100 0.064 0.000 0.807 93 G HN 0.791 nan 8.290 nan 0.000 0.502 94 H N 0.909 119.983 119.070 0.006 0.000 2.848 94 H HA 0.258 4.815 4.556 0.002 0.000 0.341 94 H C 2.035 177.356 175.328 -0.012 0.000 1.060 94 H CA 0.878 56.916 56.048 -0.016 0.000 1.444 94 H CB 0.911 30.666 29.762 -0.012 0.000 1.446 94 H HN 0.323 nan 8.280 nan 0.000 0.583 95 S N 3.481 119.021 115.700 -0.266 0.000 2.387 95 S HA -0.211 4.261 4.470 0.002 0.000 0.230 95 S C 1.528 176.120 174.600 -0.014 0.000 1.035 95 S CA 1.488 59.608 58.200 -0.133 0.000 1.014 95 S CB -0.168 62.908 63.200 -0.206 0.000 0.836 95 S HN 0.748 nan 8.310 nan 0.000 0.466 96 E N 1.170 121.469 120.200 0.165 0.000 2.209 96 E HA -0.138 4.213 4.350 0.002 0.000 0.196 96 E C 2.338 178.929 176.600 -0.015 0.000 0.993 96 E CA 1.026 57.502 56.400 0.127 0.000 0.819 96 E CB -0.124 29.734 29.700 0.263 0.000 0.745 96 E HN 0.588 nan 8.360 nan 0.000 0.477 97 R N 0.062 120.641 120.500 0.132 0.000 2.146 97 R HA 0.145 4.486 4.340 0.002 0.000 0.206 97 R C 2.284 178.612 176.300 0.046 0.000 1.049 97 R CA 0.073 56.299 56.100 0.211 0.000 1.029 97 R CB -0.058 30.460 30.300 0.363 0.000 0.949 97 R HN 0.054 nan 8.270 nan 0.000 0.471 98 R N 1.699 122.217 120.500 0.030 0.000 2.083 98 R HA -0.181 4.160 4.340 0.002 0.000 0.237 98 R C 2.357 178.631 176.300 -0.043 0.000 1.137 98 R CA 1.952 58.055 56.100 0.006 0.000 0.951 98 R CB -0.274 30.024 30.300 -0.004 0.000 0.851 98 R HN 0.430 nan 8.270 nan 0.000 0.434 99 Q N -0.418 119.325 119.800 -0.094 0.000 2.354 99 Q HA 0.050 4.391 4.340 0.002 0.000 0.203 99 Q C 1.799 177.674 176.000 -0.208 0.000 0.933 99 Q CA 0.727 56.461 55.803 -0.115 0.000 0.901 99 Q CB 0.178 28.863 28.738 -0.088 0.000 1.007 99 Q HN 0.345 nan 8.270 nan 0.000 0.495 100 M N -0.309 119.038 119.600 -0.421 0.000 2.557 100 M HA 0.170 4.651 4.480 0.002 0.000 0.262 100 M C 0.168 176.065 176.300 -0.673 0.000 1.168 100 M CA 0.735 55.601 55.300 -0.723 0.000 1.194 100 M CB 0.639 32.449 32.600 -1.317 0.000 1.311 100 M HN 0.088 nan 8.290 nan 0.000 0.489 101 F N 0.628 120.602 119.950 0.039 0.000 2.750 101 F HA 0.551 5.080 4.527 0.002 0.000 0.297 101 F C 0.888 176.719 175.800 0.051 0.000 1.138 101 F CA -0.769 57.257 58.000 0.043 0.000 1.346 101 F CB -0.936 38.091 39.000 0.044 0.000 0.965 101 F HN 0.161 nan 8.300 nan 0.000 0.514 102 A N 0.654 123.535 122.820 0.103 0.000 2.610 102 A HA -0.292 4.030 4.320 0.002 0.000 0.299 102 A C 0.273 177.926 177.584 0.114 0.000 1.487 102 A CA 0.723 52.816 52.037 0.094 0.000 0.743 102 A CB -2.206 16.857 19.000 0.105 0.000 1.070 102 A HN 0.490 nan 8.150 nan 0.000 0.439 103 E N 1.326 121.589 120.200 0.104 0.000 2.014 103 E HA 0.493 4.844 4.350 0.002 0.000 0.275 103 E C 0.779 177.420 176.600 0.068 0.000 0.997 103 E CA 0.482 56.945 56.400 0.105 0.000 0.804 103 E CB 0.363 30.133 29.700 0.117 0.000 1.090 103 E HN 0.735 nan 8.360 nan 0.000 0.401 104 T N 0.819 115.411 114.554 0.063 0.000 2.874 104 T HA 0.175 4.526 4.350 0.002 0.000 0.281 104 T C 0.844 175.561 174.700 0.029 0.000 0.994 104 T CA -0.698 61.425 62.100 0.040 0.000 1.015 104 T CB 1.055 69.944 68.868 0.034 0.000 1.028 104 T HN 0.321 nan 8.240 nan 0.000 0.523 105 D N 0.426 120.838 120.400 0.020 0.000 2.309 105 D HA -0.085 4.556 4.640 0.002 0.000 0.212 105 D C 1.719 178.018 176.300 -0.001 0.000 0.968 105 D CA 1.079 55.088 54.000 0.015 0.000 0.882 105 D CB 0.246 41.056 40.800 0.017 0.000 0.918 105 D HN 0.725 nan 8.370 nan 0.000 0.503 106 E N -0.117 120.075 120.200 -0.013 0.000 2.046 106 E HA -0.112 4.239 4.350 0.002 0.000 0.190 106 E C 2.278 178.823 176.600 -0.092 0.000 0.982 106 E CA 1.455 57.825 56.400 -0.051 0.000 0.800 106 E CB -0.122 29.548 29.700 -0.051 0.000 0.756 106 E HN 0.273 nan 8.360 nan 0.000 0.449 107 T N -0.457 114.066 114.554 -0.051 0.000 2.821 107 T HA -0.111 4.241 4.350 0.002 0.000 0.267 107 T C 2.137 176.838 174.700 0.001 0.000 1.046 107 T CA 0.947 63.026 62.100 -0.034 0.000 1.139 107 T CB -0.585 68.348 68.868 0.109 0.000 0.871 107 T HN -0.058 nan 8.240 nan 0.000 0.454 108 V N 3.046 122.971 119.914 0.017 0.000 2.343 108 V HA -0.209 3.913 4.120 0.002 0.000 0.247 108 V C 2.855 178.956 176.094 0.013 0.000 1.051 108 V CA 2.031 64.348 62.300 0.029 0.000 1.036 108 V CB -0.938 30.904 31.823 0.033 0.000 0.654 108 V HN 0.684 nan 8.190 nan 0.000 0.451 109 N N 0.222 118.915 118.700 -0.011 0.000 2.120 109 N HA -0.227 4.514 4.740 0.002 0.000 0.188 109 N C 1.959 177.448 175.510 -0.035 0.000 1.024 109 N CA 1.529 54.571 53.050 -0.012 0.000 0.852 109 N CB -0.034 38.440 38.487 -0.022 0.000 1.003 109 N HN 0.480 nan 8.380 nan 0.000 0.424 110 K N 0.766 121.097 120.400 -0.115 0.000 2.032 110 K HA -0.130 4.191 4.320 0.002 0.000 0.209 110 K C 2.162 178.746 176.600 -0.026 0.000 1.048 110 K CA 1.562 57.742 56.287 -0.179 0.000 0.927 110 K CB -0.006 32.153 32.500 -0.568 0.000 0.712 110 K HN 0.237 nan 8.250 nan 0.000 0.441 111 K N 0.422 120.839 120.400 0.030 0.000 2.063 111 K HA -0.128 4.193 4.320 0.002 0.000 0.208 111 K C 2.054 178.689 176.600 0.057 0.000 1.048 111 K CA 1.413 57.741 56.287 0.067 0.000 0.928 111 K CB -0.185 32.352 32.500 0.063 0.000 0.713 111 K HN -0.031 nan 8.250 nan 0.000 0.442 112 V N 1.989 121.943 119.914 0.068 0.000 2.407 112 V HA -0.226 3.896 4.120 0.002 0.000 0.248 112 V C 2.225 178.451 176.094 0.220 0.000 1.055 112 V CA 1.540 63.917 62.300 0.128 0.000 1.049 112 V CB -0.489 31.420 31.823 0.143 0.000 0.662 112 V HN 0.251 nan 8.190 nan 0.000 0.455 113 L N 0.162 121.468 121.223 0.139 0.000 2.056 113 L HA -0.121 4.221 4.340 0.002 0.000 0.207 113 L C 2.764 179.718 176.870 0.139 0.000 1.078 113 L CA 1.560 56.483 54.840 0.138 0.000 0.749 113 L CB -0.834 41.256 42.059 0.053 0.000 0.901 113 L HN 0.335 nan 8.230 nan 0.000 0.433 114 A N 0.111 122.986 122.820 0.091 0.000 1.908 114 A HA -0.204 4.118 4.320 0.002 0.000 0.218 114 A C 2.551 180.158 177.584 0.039 0.000 1.181 114 A CA 1.809 53.888 52.037 0.070 0.000 0.627 114 A CB -0.772 18.273 19.000 0.074 0.000 0.818 114 A HN 0.405 nan 8.150 nan 0.000 0.445 115 A N -0.883 121.941 122.820 0.008 0.000 1.865 115 A HA -0.090 4.231 4.320 0.002 0.000 0.217 115 A C 1.979 179.450 177.584 -0.187 0.000 1.191 115 A CA 1.746 53.708 52.037 -0.125 0.000 0.623 115 A CB -0.877 17.994 19.000 -0.215 0.000 0.826 115 A HN 0.485 nan 8.150 nan 0.000 0.444 116 F N 0.497 120.425 119.950 -0.036 0.000 2.186 116 F HA -0.119 4.409 4.527 0.002 0.000 0.299 116 F C 2.773 178.554 175.800 -0.031 0.000 1.090 116 F CA 1.802 59.777 58.000 -0.042 0.000 1.307 116 F CB -0.858 38.116 39.000 -0.043 0.000 1.019 116 F HN 0.138 nan 8.300 nan 0.000 0.489 117 T N -0.385 114.254 114.554 0.142 0.000 2.788 117 T HA -0.137 4.214 4.350 0.002 0.000 0.268 117 T C 1.892 176.613 174.700 0.034 0.000 1.044 117 T CA 1.068 63.216 62.100 0.079 0.000 1.139 117 T CB -0.095 68.813 68.868 0.066 0.000 0.867 117 T HN 0.027 nan 8.240 nan 0.000 0.454 118 R N 0.049 120.551 120.500 0.003 0.000 2.312 118 R HA 0.311 4.652 4.340 0.002 0.000 0.205 118 R C 1.742 178.010 176.300 -0.054 0.000 0.904 118 R CA 0.548 56.635 56.100 -0.023 0.000 1.052 118 R CB -0.143 30.142 30.300 -0.025 0.000 1.014 118 R HN 0.522 nan 8.270 nan 0.000 0.503 119 G N 0.757 109.509 108.800 -0.080 0.000 2.159 119 G HA2 -0.225 3.736 3.960 0.002 0.000 0.227 119 G HA3 -0.225 3.736 3.960 0.002 0.000 0.227 119 G C -0.092 174.692 174.900 -0.195 0.000 0.986 119 G CA -0.266 44.766 45.100 -0.112 0.000 0.651 119 G HN 0.182 nan 8.290 nan 0.000 0.523 120 L N 1.497 122.575 121.223 -0.241 0.000 2.334 120 L HA 0.577 4.918 4.340 0.002 0.000 0.277 120 L C 0.714 177.302 176.870 -0.471 0.000 1.075 120 L CA -1.178 53.479 54.840 -0.304 0.000 0.804 120 L CB 1.171 43.103 42.059 -0.211 0.000 1.174 120 L HN -0.055 nan 8.230 nan 0.000 0.438 121 I N 4.840 125.091 120.570 -0.532 0.000 2.337 121 I HA 0.256 4.427 4.170 0.002 0.000 0.291 121 I C -2.049 173.862 176.117 -0.344 0.000 1.046 121 I CA -1.907 59.065 61.300 -0.547 0.000 1.324 121 I CB 0.952 38.553 38.000 -0.666 0.000 1.409 121 I HN 0.319 nan 8.210 nan 0.000 0.494 122 P HA 0.414 nan 4.420 nan 0.000 0.290 122 P C -0.678 176.619 177.300 -0.005 0.000 1.275 122 P CA -0.512 62.510 63.100 -0.130 0.000 0.841 122 P CB 1.900 33.517 31.700 -0.139 0.000 1.042 123 I N 3.906 124.497 120.570 0.036 0.000 2.371 123 I HA 0.314 4.486 4.170 0.002 0.000 0.282 123 I C 0.327 176.464 176.117 0.034 0.000 1.031 123 I CA -0.765 60.564 61.300 0.048 0.000 1.180 123 I CB 0.688 38.716 38.000 0.046 0.000 1.336 123 I HN 0.118 nan 8.210 nan 0.000 0.467 124 I N 5.345 125.936 120.570 0.036 0.000 2.352 124 I HA 0.204 4.375 4.170 0.002 0.000 0.290 124 I C 0.102 176.230 176.117 0.018 0.000 1.036 124 I CA -0.195 61.124 61.300 0.033 0.000 1.336 124 I CB 0.719 38.745 38.000 0.043 0.000 1.407 124 I HN 0.504 nan 8.210 nan 0.000 0.497 125 C N 5.671 124.974 119.300 0.003 0.000 2.405 125 C HA 0.677 5.139 4.460 0.002 0.000 0.365 125 C C 0.365 175.335 174.990 -0.032 0.000 1.233 125 C CA -0.657 58.334 59.018 -0.044 0.000 2.230 125 C CB 0.089 27.767 27.740 -0.103 0.000 2.443 125 C HN 1.013 nan 8.230 nan 0.000 0.556 126 C N 1.468 120.749 119.300 -0.032 0.000 3.090 126 C HA 0.999 5.460 4.460 0.002 0.000 0.347 126 C C -0.443 174.575 174.990 0.046 0.000 1.147 126 C CA 0.109 59.143 59.018 0.027 0.000 1.305 126 C CB 0.830 28.621 27.740 0.085 0.000 1.692 126 C HN 1.482 nan 8.230 nan 0.000 0.506 127 G N 2.377 111.213 108.800 0.060 0.000 2.387 127 G HA2 0.575 4.537 3.960 0.002 0.000 0.294 127 G HA3 0.575 4.537 3.960 0.002 0.000 0.294 127 G C -1.628 173.332 174.900 0.101 0.000 1.509 127 G CA -0.105 45.040 45.100 0.075 0.000 0.806 127 G HN 1.261 nan 8.290 nan 0.000 0.546 128 E N -0.260 120.052 120.200 0.187 0.000 2.232 128 E HA 0.719 5.070 4.350 0.002 0.000 0.265 128 E C 0.391 177.122 176.600 0.217 0.000 1.001 128 E CA -0.182 56.339 56.400 0.202 0.000 0.870 128 E CB 1.663 31.527 29.700 0.273 0.000 1.175 128 E HN 0.758 nan 8.360 nan 0.000 0.407 129 S N 0.911 116.735 115.700 0.206 0.000 2.686 129 S HA 0.164 4.636 4.470 0.002 0.000 0.270 129 S C 1.193 176.000 174.600 0.345 0.000 1.194 129 S CA -0.593 57.749 58.200 0.237 0.000 0.990 129 S CB 0.634 63.911 63.200 0.128 0.000 1.029 129 S HN 0.532 nan 8.310 nan 0.000 0.560 130 L N 1.174 122.568 121.223 0.285 0.000 2.017 130 L HA -0.015 4.327 4.340 0.002 0.000 0.208 130 L C 2.491 179.361 176.870 0.001 0.000 1.073 130 L CA 1.910 56.795 54.840 0.074 0.000 0.745 130 L CB -1.405 40.685 42.059 0.052 0.000 0.894 130 L HN 0.880 nan 8.230 nan 0.000 0.432 131 E N -0.464 119.759 120.200 0.039 0.000 2.097 131 E HA -0.281 4.070 4.350 0.002 0.000 0.196 131 E C 1.968 178.583 176.600 0.025 0.000 1.000 131 E CA 1.786 58.198 56.400 0.020 0.000 0.804 131 E CB -0.279 29.439 29.700 0.030 0.000 0.740 131 E HN 0.666 nan 8.360 nan 0.000 0.454 132 E N 0.455 120.691 120.200 0.060 0.000 2.107 132 E HA -0.165 4.186 4.350 0.002 0.000 0.191 132 E C 2.123 178.761 176.600 0.062 0.000 0.982 132 E CA 0.670 57.110 56.400 0.068 0.000 0.809 132 E CB -0.030 29.730 29.700 0.099 0.000 0.756 132 E HN -0.011 nan 8.360 nan 0.000 0.459 133 R N 1.949 122.489 120.500 0.067 0.000 2.070 133 R HA -0.165 4.176 4.340 0.002 0.000 0.233 133 R C 1.719 177.990 176.300 -0.048 0.000 1.137 133 R CA 1.912 58.025 56.100 0.020 0.000 0.945 133 R CB -0.337 29.897 30.300 -0.111 0.000 0.845 133 R HN 0.138 nan 8.270 nan 0.000 0.430 134 E N -0.427 119.725 120.200 -0.079 0.000 2.110 134 E HA -0.111 4.240 4.350 0.002 0.000 0.193 134 E C 1.697 178.275 176.600 -0.036 0.000 0.988 134 E CA 1.203 57.559 56.400 -0.073 0.000 0.804 134 E CB -0.151 29.505 29.700 -0.074 0.000 0.745 134 E HN 0.521 nan 8.360 nan 0.000 0.458 135 A N 0.036 122.847 122.820 -0.015 0.000 2.206 135 A HA 0.181 4.503 4.320 0.002 0.000 0.211 135 A C 1.853 179.437 177.584 -0.001 0.000 1.158 135 A CA 0.991 53.025 52.037 -0.004 0.000 0.761 135 A CB -0.283 18.721 19.000 0.007 0.000 0.801 135 A HN 0.364 nan 8.150 nan 0.000 0.473 136 G N -1.469 107.332 108.800 0.001 0.000 2.176 136 G HA2 -0.306 3.656 3.960 0.002 0.000 0.253 136 G HA3 -0.306 3.656 3.960 0.002 0.000 0.253 136 G C 0.547 175.456 174.900 0.014 0.000 0.979 136 G CA 0.594 45.696 45.100 0.003 0.000 0.641 136 G HN 0.530 nan 8.290 nan 0.000 0.530 137 Q N 0.830 120.648 119.800 0.029 0.000 2.329 137 Q HA 0.297 4.638 4.340 0.002 0.000 0.208 137 Q C 2.232 178.271 176.000 0.065 0.000 0.934 137 Q CA 0.934 56.761 55.803 0.039 0.000 0.951 137 Q CB -0.193 28.571 28.738 0.043 0.000 1.017 137 Q HN 0.542 nan 8.270 nan 0.000 0.490 138 T N 0.255 114.857 114.554 0.079 0.000 2.597 138 T HA -0.260 4.091 4.350 0.002 0.000 0.267 138 T C 1.490 176.256 174.700 0.111 0.000 1.053 138 T CA 1.691 63.868 62.100 0.129 0.000 1.165 138 T CB -0.258 68.696 68.868 0.144 0.000 0.863 138 T HN 0.508 nan 8.240 nan 0.000 0.427 139 N N 0.701 119.422 118.700 0.036 0.000 2.166 139 N HA -0.087 4.655 4.740 0.002 0.000 0.186 139 N C 2.180 177.789 175.510 0.166 0.000 1.019 139 N CA 1.125 54.175 53.050 -0.001 0.000 0.856 139 N CB -0.171 38.094 38.487 -0.370 0.000 0.993 139 N HN 0.414 nan 8.380 nan 0.000 0.426 140 A N 1.012 123.886 122.820 0.089 0.000 1.855 140 A HA -0.071 4.250 4.320 0.002 0.000 0.215 140 A C 2.497 180.148 177.584 0.112 0.000 1.191 140 A CA 1.077 53.175 52.037 0.102 0.000 0.613 140 A CB -0.885 18.149 19.000 0.057 0.000 0.829 140 A HN 0.070 nan 8.150 nan 0.000 0.442 141 V N -0.157 119.819 119.914 0.103 0.000 2.231 141 V HA -0.297 3.824 4.120 0.002 0.000 0.248 141 V C 2.582 178.742 176.094 0.110 0.000 1.054 141 V CA 2.277 64.637 62.300 0.100 0.000 1.015 141 V CB -1.069 30.822 31.823 0.113 0.000 0.638 141 V HN 0.362 nan 8.190 nan 0.000 0.444 142 V N 0.159 120.158 119.914 0.142 0.000 2.324 142 V HA -0.318 3.803 4.120 0.002 0.000 0.250 142 V C 2.683 178.817 176.094 0.067 0.000 1.060 142 V CA 2.231 64.608 62.300 0.128 0.000 1.042 142 V CB -1.214 30.686 31.823 0.129 0.000 0.650 142 V HN 0.595 nan 8.190 nan 0.000 0.450 143 A N -0.731 122.146 122.820 0.096 0.000 1.877 143 A HA -0.204 4.117 4.320 0.002 0.000 0.216 143 A C 2.490 180.094 177.584 0.034 0.000 1.186 143 A CA 2.262 54.317 52.037 0.031 0.000 0.620 143 A CB -0.696 18.388 19.000 0.141 0.000 0.822 143 A HN 0.508 nan 8.150 nan 0.000 0.443 144 S N -0.343 115.390 115.700 0.055 0.000 2.355 144 S HA -0.194 4.278 4.470 0.002 0.000 0.222 144 S C 2.141 176.764 174.600 0.039 0.000 1.031 144 S CA 1.528 59.754 58.200 0.043 0.000 0.993 144 S CB -0.354 62.873 63.200 0.044 0.000 0.859 144 S HN 0.687 nan 8.310 nan 0.000 0.453 145 Q N 0.336 120.163 119.800 0.045 0.000 2.096 145 Q HA -0.099 4.243 4.340 0.002 0.000 0.204 145 Q C 2.279 178.303 176.000 0.039 0.000 0.982 145 Q CA 1.506 57.334 55.803 0.042 0.000 0.850 145 Q CB -0.356 28.411 28.738 0.049 0.000 0.901 145 Q HN 0.386 nan 8.270 nan 0.000 0.422 146 V N 0.942 120.877 119.914 0.035 0.000 2.453 146 V HA -0.210 3.912 4.120 0.002 0.000 0.247 146 V C 1.886 178.015 176.094 0.057 0.000 1.048 146 V CA 1.702 64.023 62.300 0.035 0.000 1.049 146 V CB -0.477 31.350 31.823 0.006 0.000 0.672 146 V HN 0.322 nan 8.190 nan 0.000 0.457 147 E N 0.234 120.463 120.200 0.048 0.000 2.051 147 E HA -0.220 4.132 4.350 0.002 0.000 0.192 147 E C 2.325 178.962 176.600 0.062 0.000 0.991 147 E CA 1.289 57.724 56.400 0.058 0.000 0.799 147 E CB -0.113 29.604 29.700 0.028 0.000 0.748 147 E HN 0.574 nan 8.360 nan 0.000 0.449 148 K N 0.341 120.767 120.400 0.043 0.000 2.057 148 K HA -0.066 4.256 4.320 0.002 0.000 0.206 148 K C 2.233 178.856 176.600 0.038 0.000 1.050 148 K CA 0.970 57.277 56.287 0.033 0.000 0.935 148 K CB -0.114 32.399 32.500 0.022 0.000 0.715 148 K HN 0.032 nan 8.250 nan 0.000 0.439 149 A N 1.730 124.576 122.820 0.043 0.000 1.877 149 A HA -0.111 4.210 4.320 0.002 0.000 0.216 149 A C 1.997 179.611 177.584 0.051 0.000 1.186 149 A CA 1.258 53.320 52.037 0.042 0.000 0.620 149 A CB -0.645 18.381 19.000 0.042 0.000 0.822 149 A HN 0.179 nan 8.150 nan 0.000 0.443 150 L N -0.037 121.228 121.223 0.070 0.000 2.610 150 L HA 0.122 4.463 4.340 0.002 0.000 0.232 150 L C 1.258 178.225 176.870 0.161 0.000 1.149 150 L CA -0.109 54.769 54.840 0.063 0.000 0.872 150 L CB -0.741 41.339 42.059 0.034 0.000 0.992 150 L HN 0.370 nan 8.230 nan 0.000 0.447 151 A N 0.563 123.457 122.820 0.124 0.000 2.522 151 A HA 0.391 4.712 4.320 0.002 0.000 0.256 151 A C 1.366 178.990 177.584 0.067 0.000 1.086 151 A CA 0.821 52.919 52.037 0.101 0.000 0.763 151 A CB -0.232 18.795 19.000 0.045 0.000 1.024 151 A HN 0.574 nan 8.150 nan 0.000 0.502 152 G N 1.485 110.332 108.800 0.079 0.000 2.195 152 G HA2 -0.170 3.791 3.960 0.002 0.000 0.224 152 G HA3 -0.170 3.791 3.960 0.002 0.000 0.224 152 G C 0.107 175.020 174.900 0.022 0.000 0.990 152 G CA 0.096 45.218 45.100 0.036 0.000 0.639 152 G HN 0.749 nan 8.290 nan 0.000 0.514 153 L N 1.619 122.864 121.223 0.037 0.000 2.439 153 L HA 0.662 5.004 4.340 0.002 0.000 0.259 153 L C 1.345 178.228 176.870 0.022 0.000 1.129 153 L CA -0.132 54.644 54.840 -0.107 0.000 0.803 153 L CB 1.207 43.045 42.059 -0.369 0.000 1.161 153 L HN 0.367 nan 8.230 nan 0.000 0.462 154 T N -2.709 111.780 114.554 -0.109 0.000 2.944 154 T HA 0.347 4.699 4.350 0.002 0.000 0.284 154 T C -2.121 172.543 174.700 -0.060 0.000 1.010 154 T CA -1.937 60.156 62.100 -0.011 0.000 1.025 154 T CB 1.853 70.692 68.868 -0.048 0.000 1.079 154 T HN 0.270 nan 8.240 nan 0.000 0.516 155 P HA -0.063 nan 4.420 nan 0.000 0.216 155 P C 1.030 178.281 177.300 -0.080 0.000 1.150 155 P CA 1.063 64.181 63.100 0.030 0.000 0.837 155 P CB -0.002 31.762 31.700 0.108 0.000 0.786 156 E N -0.419 119.740 120.200 -0.067 0.000 2.153 156 E HA -0.187 4.164 4.350 0.002 0.000 0.194 156 E C 1.990 178.526 176.600 -0.108 0.000 0.988 156 E CA 1.023 57.385 56.400 -0.063 0.000 0.811 156 E CB -0.787 28.892 29.700 -0.035 0.000 0.746 156 E HN 0.433 nan 8.360 nan 0.000 0.466 157 Q N 0.407 120.066 119.800 -0.235 0.000 2.123 157 Q HA -0.006 4.336 4.340 0.002 0.000 0.196 157 Q C 2.381 178.111 176.000 -0.450 0.000 0.958 157 Q CA 1.009 56.551 55.803 -0.435 0.000 0.841 157 Q CB -0.058 28.146 28.738 -0.891 0.000 0.915 157 Q HN 0.146 nan 8.270 nan 0.000 0.455 158 V N 2.148 121.768 119.914 -0.490 0.000 2.453 158 V HA -0.288 3.833 4.120 0.002 0.000 0.252 158 V C 2.035 178.012 176.094 -0.194 0.000 1.068 158 V CA 1.814 63.839 62.300 -0.458 0.000 1.070 158 V CB -0.472 30.872 31.823 -0.798 0.000 0.664 158 V HN 0.330 nan 8.190 nan 0.000 0.461 159 K N -0.259 120.068 120.400 -0.123 0.000 2.147 159 K HA -0.217 4.104 4.320 0.002 0.000 0.205 159 K C 1.987 178.599 176.600 0.021 0.000 1.049 159 K CA 1.506 57.771 56.287 -0.036 0.000 0.936 159 K CB -0.182 32.307 32.500 -0.017 0.000 0.722 159 K HN 0.592 nan 8.250 nan 0.000 0.446 160 Q N 0.099 119.944 119.800 0.074 0.000 2.425 160 Q HA 0.145 4.486 4.340 0.002 0.000 0.204 160 Q C 0.373 176.498 176.000 0.208 0.000 0.933 160 Q CA -0.196 55.701 55.803 0.157 0.000 0.939 160 Q CB 0.499 29.385 28.738 0.246 0.000 1.044 160 Q HN 0.190 nan 8.270 nan 0.000 0.513 161 A N 0.736 123.708 122.820 0.253 0.000 2.313 161 A HA 0.463 4.785 4.320 0.002 0.000 0.261 161 A C -0.290 177.356 177.584 0.104 0.000 1.090 161 A CA -0.316 51.862 52.037 0.235 0.000 0.807 161 A CB 0.762 19.895 19.000 0.221 0.000 1.055 161 A HN 0.069 nan 8.150 nan 0.000 0.492 162 V N 1.444 121.408 119.914 0.085 0.000 2.577 162 V HA 0.381 4.503 4.120 0.002 0.000 0.303 162 V C -0.588 175.536 176.094 0.051 0.000 1.042 162 V CA -0.092 62.248 62.300 0.067 0.000 0.872 162 V CB 1.439 33.312 31.823 0.083 0.000 0.998 162 V HN 0.682 nan 8.190 nan 0.000 0.423 163 I N 3.891 124.487 120.570 0.043 0.000 2.355 163 I HA 0.633 4.805 4.170 0.002 0.000 0.288 163 I C 0.439 176.581 176.117 0.041 0.000 0.999 163 I CA -0.533 60.792 61.300 0.041 0.000 1.163 163 I CB 1.763 39.788 38.000 0.041 0.000 1.316 163 I HN 0.697 nan 8.210 nan 0.000 0.454 164 A N 6.755 129.585 122.820 0.016 0.000 2.366 164 A HA 0.284 4.606 4.320 0.002 0.000 0.322 164 A C -0.812 176.756 177.584 -0.027 0.000 1.397 164 A CA -0.276 51.744 52.037 -0.028 0.000 0.984 164 A CB -0.108 18.846 19.000 -0.077 0.000 1.149 164 A HN 0.618 nan 8.150 nan 0.000 0.540 165 Y N 2.392 122.640 120.300 -0.086 0.000 2.436 165 Y HA 0.388 4.939 4.550 0.002 0.000 0.343 165 Y C -0.134 175.646 175.900 -0.199 0.000 1.008 165 Y CA -0.329 57.724 58.100 -0.078 0.000 1.241 165 Y CB 0.497 38.967 38.460 0.017 0.000 1.153 165 Y HN 0.665 nan 8.280 nan 0.000 0.521 166 E N 9.251 128.942 120.200 -0.847 0.000 2.267 166 E HA 0.225 4.576 4.350 0.002 0.000 0.248 166 E C -2.754 173.304 176.600 -0.904 0.000 0.899 166 E CA -2.344 53.500 56.400 -0.925 0.000 0.764 166 E CB 1.197 30.523 29.700 -0.623 0.000 1.227 166 E HN 0.489 nan 8.360 nan 0.000 0.421 167 P HA 0.025 nan 4.420 nan 0.000 0.265 167 P C 0.939 177.689 177.300 -0.916 0.000 1.222 167 P CA 0.183 62.773 63.100 -0.849 0.000 0.767 167 P CB 0.829 31.907 31.700 -1.037 0.000 0.801 168 I N 3.715 123.984 120.570 -0.503 0.000 2.113 168 I HA -0.271 3.900 4.170 0.002 0.000 0.242 168 I C 2.289 178.226 176.117 -0.299 0.000 1.057 168 I CA 1.699 62.808 61.300 -0.318 0.000 1.314 168 I CB -0.893 37.051 38.000 -0.093 0.000 1.022 168 I HN 0.491 nan 8.210 nan 0.000 0.408 169 W N 1.418 122.702 121.300 -0.027 0.000 2.560 169 W HA 0.008 4.669 4.660 0.003 0.000 0.252 169 W C 1.858 178.380 176.519 0.004 0.000 1.242 169 W CA 0.755 58.099 57.345 -0.002 0.000 1.242 169 W CB -1.060 28.411 29.460 0.018 0.000 1.136 169 W HN 0.174 nan 8.180 nan 0.000 0.625 170 A N 0.690 123.176 122.820 -0.557 0.000 2.303 170 A HA 0.252 4.574 4.320 0.002 0.000 0.217 170 A C 0.877 178.317 177.584 -0.241 0.000 1.205 170 A CA -0.283 51.516 52.037 -0.398 0.000 0.875 170 A CB -0.418 18.174 19.000 -0.681 0.000 0.910 170 A HN 0.170 nan 8.150 nan 0.000 0.501 171 I N 1.157 121.586 120.570 -0.235 0.000 2.421 171 I HA 0.276 4.448 4.170 0.002 0.000 0.291 171 I C 1.420 177.508 176.117 -0.049 0.000 1.089 171 I CA 0.643 61.854 61.300 -0.149 0.000 1.354 171 I CB 0.053 37.967 38.000 -0.143 0.000 1.413 171 I HN 0.390 nan 8.210 nan 0.000 0.513 172 G N 4.401 113.185 108.800 -0.028 0.000 2.283 172 G HA2 -0.323 3.638 3.960 0.002 0.000 0.280 172 G HA3 -0.323 3.638 3.960 0.002 0.000 0.280 172 G C 0.712 175.627 174.900 0.026 0.000 1.029 172 G CA 0.802 45.908 45.100 0.011 0.000 0.840 172 G HN 0.776 nan 8.290 nan 0.000 0.505 173 T N -4.286 110.286 114.554 0.031 0.000 2.990 173 T HA 0.458 4.809 4.350 0.002 0.000 0.250 173 T C 2.312 177.056 174.700 0.073 0.000 1.041 173 T CA 1.467 63.604 62.100 0.061 0.000 1.010 173 T CB 0.636 69.560 68.868 0.093 0.000 1.003 173 T HN 2.043 nan 8.240 nan 0.000 0.499 174 G N 1.730 110.572 108.800 0.069 0.000 2.199 174 G HA2 -0.235 3.726 3.960 0.002 0.000 0.254 174 G HA3 -0.235 3.726 3.960 0.002 0.000 0.254 174 G C -0.012 174.955 174.900 0.111 0.000 0.982 174 G CA 0.031 45.179 45.100 0.080 0.000 0.632 174 G HN 0.613 nan 8.290 nan 0.000 0.529 175 K N 1.721 122.205 120.400 0.140 0.000 2.292 175 K HA 0.528 4.849 4.320 0.002 0.000 0.270 175 K C -0.149 176.592 176.600 0.235 0.000 1.062 175 K CA -0.180 56.232 56.287 0.209 0.000 0.916 175 K CB 1.266 33.934 32.500 0.280 0.000 1.166 175 K HN 0.215 nan 8.250 nan 0.000 0.458 176 S N 0.907 116.756 115.700 0.248 0.000 2.646 176 S HA 0.183 4.655 4.470 0.002 0.000 0.276 176 S C 0.187 175.010 174.600 0.371 0.000 1.222 176 S CA -0.771 57.608 58.200 0.299 0.000 1.014 176 S CB 1.650 65.077 63.200 0.378 0.000 0.991 176 S HN 0.580 nan 8.310 nan 0.000 0.533 177 S N 1.338 117.256 115.700 0.363 0.000 2.614 177 S HA 0.415 4.887 4.470 0.002 0.000 0.265 177 S C 0.358 175.128 174.600 0.283 0.000 1.303 177 S CA -0.572 57.874 58.200 0.410 0.000 1.000 177 S CB 0.148 63.572 63.200 0.374 0.000 0.935 177 S HN 0.826 nan 8.310 nan 0.000 0.551 178 T N 1.365 116.036 114.554 0.195 0.000 2.913 178 T HA 0.419 4.771 4.350 0.002 0.000 0.287 178 T C -2.094 172.569 174.700 -0.061 0.000 1.008 178 T CA -1.514 60.595 62.100 0.015 0.000 1.067 178 T CB 0.753 69.625 68.868 0.007 0.000 0.996 178 T HN 0.389 nan 8.240 nan 0.000 0.513 179 P HA -0.072 nan 4.420 nan 0.000 0.215 179 P C 1.314 178.574 177.300 -0.066 0.000 1.157 179 P CA 1.052 63.958 63.100 -0.323 0.000 0.868 179 P CB 0.087 31.504 31.700 -0.472 0.000 0.788 180 E N -0.792 119.370 120.200 -0.063 0.000 2.077 180 E HA -0.205 4.146 4.350 0.002 0.000 0.193 180 E C 1.777 178.397 176.600 0.033 0.000 0.989 180 E CA 1.485 57.878 56.400 -0.011 0.000 0.800 180 E CB -0.770 28.919 29.700 -0.018 0.000 0.746 180 E HN 0.315 nan 8.360 nan 0.000 0.452 181 D N -0.157 120.279 120.400 0.060 0.000 2.084 181 D HA -0.112 4.529 4.640 0.002 0.000 0.196 181 D C 1.873 178.262 176.300 0.148 0.000 0.985 181 D CA 1.595 55.661 54.000 0.110 0.000 0.826 181 D CB -0.150 40.747 40.800 0.163 0.000 0.978 181 D HN 0.151 nan 8.370 nan 0.000 0.456 182 A N 0.179 123.113 122.820 0.189 0.000 1.908 182 A HA -0.243 4.078 4.320 0.002 0.000 0.218 182 A C 2.136 179.822 177.584 0.170 0.000 1.181 182 A CA 1.982 54.178 52.037 0.264 0.000 0.627 182 A CB -1.172 17.942 19.000 0.190 0.000 0.818 182 A HN 0.399 nan 8.150 nan 0.000 0.445 183 N N 0.155 118.929 118.700 0.123 0.000 2.137 183 N HA -0.141 4.601 4.740 0.002 0.000 0.190 183 N C 1.776 177.323 175.510 0.060 0.000 1.017 183 N CA 2.046 55.150 53.050 0.090 0.000 0.859 183 N CB -0.211 38.312 38.487 0.059 0.000 1.002 183 N HN 0.390 nan 8.380 nan 0.000 0.428 184 S N -0.932 114.796 115.700 0.048 0.000 2.357 184 S HA -0.043 4.429 4.470 0.002 0.000 0.221 184 S C 2.058 176.670 174.600 0.020 0.000 1.031 184 S CA 1.073 59.291 58.200 0.031 0.000 0.982 184 S CB -0.337 62.876 63.200 0.022 0.000 0.853 184 S HN 0.201 nan 8.310 nan 0.000 0.458 185 V N 1.319 121.210 119.914 -0.038 0.000 2.407 185 V HA -0.212 3.910 4.120 0.002 0.000 0.248 185 V C 2.435 178.451 176.094 -0.131 0.000 1.055 185 V CA 1.367 63.576 62.300 -0.151 0.000 1.049 185 V CB -1.048 30.424 31.823 -0.586 0.000 0.662 185 V HN 0.576 nan 8.190 nan 0.000 0.455 186 C N 0.974 120.228 119.300 -0.078 0.000 2.440 186 C HA -0.022 4.440 4.460 0.002 0.000 0.278 186 C C 2.949 177.950 174.990 0.018 0.000 1.295 186 C CA 0.711 59.727 59.018 -0.004 0.000 1.738 186 C CB -1.681 26.112 27.740 0.088 0.000 1.987 186 C HN 0.667 nan 8.230 nan 0.000 0.492 187 G N -0.377 108.447 108.800 0.040 0.000 2.422 187 G HA2 -0.277 3.685 3.960 0.002 0.000 0.218 187 G HA3 -0.277 3.685 3.960 0.002 0.000 0.218 187 G C 1.296 176.240 174.900 0.073 0.000 1.146 187 G CA 1.430 46.561 45.100 0.051 0.000 0.769 187 G HN 0.689 nan 8.290 nan 0.000 0.547 188 H N 0.864 119.915 119.070 -0.030 0.000 2.326 188 H HA 0.074 4.632 4.556 0.002 0.000 0.301 188 H C 2.424 177.741 175.328 -0.018 0.000 1.081 188 H CA 1.441 57.472 56.048 -0.029 0.000 1.334 188 H CB -0.343 29.387 29.762 -0.053 0.000 1.385 188 H HN 0.324 nan 8.280 nan 0.000 0.504 189 I N 0.088 120.517 120.570 -0.235 0.000 2.127 189 I HA -0.279 3.893 4.170 0.002 0.000 0.241 189 I C 2.858 178.905 176.117 -0.116 0.000 1.075 189 I CA 1.634 62.784 61.300 -0.250 0.000 1.334 189 I CB -0.407 37.521 38.000 -0.120 0.000 1.040 189 I HN 0.247 nan 8.210 nan 0.000 0.405 190 R N 0.374 120.849 120.500 -0.041 0.000 2.105 190 R HA -0.214 4.128 4.340 0.002 0.000 0.239 190 R C 2.486 178.790 176.300 0.006 0.000 1.135 190 R CA 1.900 58.000 56.100 -0.000 0.000 0.967 190 R CB -0.215 30.096 30.300 0.019 0.000 0.861 190 R HN 0.250 nan 8.270 nan 0.000 0.442 191 S N -0.612 115.088 115.700 -0.000 0.000 2.383 191 S HA -0.056 4.415 4.470 0.002 0.000 0.227 191 S C 1.836 176.438 174.600 0.003 0.000 1.026 191 S CA 1.126 59.340 58.200 0.023 0.000 0.981 191 S CB 0.000 63.243 63.200 0.072 0.000 0.818 191 S HN 0.232 nan 8.310 nan 0.000 0.472 192 V N 1.392 121.265 119.914 -0.068 0.000 2.358 192 V HA -0.096 4.025 4.120 0.002 0.000 0.246 192 V C 2.464 178.571 176.094 0.021 0.000 1.047 192 V CA 1.629 63.891 62.300 -0.063 0.000 1.035 192 V CB -0.653 31.067 31.823 -0.171 0.000 0.658 192 V HN 0.397 nan 8.190 nan 0.000 0.452 193 V N -0.427 119.523 119.914 0.059 0.000 2.261 193 V HA -0.281 3.840 4.120 0.002 0.000 0.246 193 V C 2.684 178.889 176.094 0.184 0.000 1.047 193 V CA 2.464 64.880 62.300 0.193 0.000 1.015 193 V CB -0.733 31.161 31.823 0.119 0.000 0.642 193 V HN 0.613 nan 8.190 nan 0.000 0.446 194 S N -0.699 115.056 115.700 0.092 0.000 2.374 194 S HA -0.253 4.219 4.470 0.002 0.000 0.227 194 S C 2.133 176.750 174.600 0.028 0.000 1.037 194 S CA 1.754 59.993 58.200 0.065 0.000 1.024 194 S CB -0.313 62.912 63.200 0.041 0.000 0.861 194 S HN 0.533 nan 8.310 nan 0.000 0.456 195 R N -0.231 120.273 120.500 0.006 0.000 2.235 195 R HA 0.171 4.513 4.340 0.002 0.000 0.213 195 R C 1.818 178.056 176.300 -0.104 0.000 1.059 195 R CA 0.799 56.879 56.100 -0.033 0.000 0.997 195 R CB -0.044 30.244 30.300 -0.020 0.000 0.884 195 R HN 0.439 nan 8.270 nan 0.000 0.462 196 L N -2.132 118.997 121.223 -0.157 0.000 2.388 196 L HA 0.149 4.490 4.340 0.002 0.000 0.209 196 L C 1.080 177.485 176.870 -0.775 0.000 1.061 196 L CA 0.561 55.118 54.840 -0.472 0.000 0.834 196 L CB 0.090 41.801 42.059 -0.581 0.000 1.029 196 L HN 0.076 nan 8.230 nan 0.000 0.473 197 F N -0.366 119.566 119.950 -0.031 0.000 2.592 197 F HA 0.506 5.035 4.527 0.003 0.000 0.280 197 F C 1.130 176.914 175.800 -0.026 0.000 1.083 197 F CA 0.330 58.309 58.000 -0.034 0.000 1.365 197 F CB 0.449 39.423 39.000 -0.043 0.000 1.100 197 F HN 0.022 nan 8.300 nan 0.000 0.633 198 G N 0.228 109.103 108.800 0.124 0.000 2.340 198 G HA2 0.029 3.990 3.960 0.002 0.000 0.527 198 G HA3 0.029 3.990 3.960 0.002 0.000 0.527 198 G C -2.486 172.454 174.900 0.066 0.000 1.381 198 G CA -0.565 44.576 45.100 0.068 0.000 1.001 198 G HN -0.211 nan 8.290 nan 0.000 0.626 199 P HA -0.050 nan 4.420 nan 0.000 0.220 199 P C 1.121 178.441 177.300 0.034 0.000 1.148 199 P CA 1.417 64.537 63.100 0.034 0.000 0.803 199 P CB 0.311 32.025 31.700 0.024 0.000 0.782 200 E N 0.001 120.222 120.200 0.035 0.000 2.051 200 E HA -0.034 4.317 4.350 0.002 0.000 0.189 200 E C 2.270 178.888 176.600 0.030 0.000 0.979 200 E CA 0.891 57.308 56.400 0.029 0.000 0.803 200 E CB -0.405 29.310 29.700 0.025 0.000 0.761 200 E HN 0.126 nan 8.360 nan 0.000 0.451 201 A N 1.857 124.703 122.820 0.043 0.000 1.865 201 A HA -0.159 4.162 4.320 0.002 0.000 0.217 201 A C 2.430 180.029 177.584 0.024 0.000 1.191 201 A CA 2.004 54.058 52.037 0.027 0.000 0.623 201 A CB -0.756 18.284 19.000 0.067 0.000 0.826 201 A HN 0.285 nan 8.150 nan 0.000 0.444 202 A N -0.846 122.004 122.820 0.051 0.000 1.972 202 A HA -0.177 4.144 4.320 0.002 0.000 0.219 202 A C 1.970 179.573 177.584 0.030 0.000 1.169 202 A CA 1.755 53.818 52.037 0.043 0.000 0.635 202 A CB -0.440 18.591 19.000 0.053 0.000 0.810 202 A HN 0.665 nan 8.150 nan 0.000 0.446 203 E N -0.966 119.251 120.200 0.029 0.000 2.481 203 E HA 0.184 4.535 4.350 0.002 0.000 0.195 203 E C 1.609 178.223 176.600 0.023 0.000 1.047 203 E CA 0.523 56.938 56.400 0.025 0.000 0.867 203 E CB -0.017 29.697 29.700 0.024 0.000 0.858 203 E HN 0.584 nan 8.360 nan 0.000 0.513 204 A N 0.669 123.501 122.820 0.019 0.000 1.984 204 A HA 0.193 4.515 4.320 0.002 0.000 0.203 204 A C 1.103 178.698 177.584 0.019 0.000 1.292 204 A CA -0.386 51.661 52.037 0.018 0.000 0.782 204 A CB -0.043 18.964 19.000 0.013 0.000 0.924 204 A HN 0.301 nan 8.150 nan 0.000 0.475 205 I N 1.102 121.679 120.570 0.011 0.000 2.932 205 I HA -0.026 4.145 4.170 0.002 0.000 0.295 205 I C -0.132 176.001 176.117 0.027 0.000 1.227 205 I CA 0.284 61.591 61.300 0.013 0.000 1.429 205 I CB 0.415 38.411 38.000 -0.007 0.000 1.339 205 I HN 0.279 nan 8.210 nan 0.000 0.589 206 R N 7.587 128.108 120.500 0.035 0.000 2.343 206 R HA 0.545 4.887 4.340 0.002 0.000 0.320 206 R C -1.074 175.252 176.300 0.044 0.000 0.956 206 R CA -0.638 55.487 56.100 0.041 0.000 0.836 206 R CB 1.349 31.675 30.300 0.043 0.000 1.151 206 R HN 0.533 nan 8.270 nan 0.000 0.450 207 I N 2.936 123.536 120.570 0.050 0.000 2.359 207 I HA 0.232 4.403 4.170 0.002 0.000 0.294 207 I C 0.244 176.406 176.117 0.075 0.000 0.987 207 I CA -0.587 60.750 61.300 0.063 0.000 1.225 207 I CB 1.579 39.619 38.000 0.067 0.000 1.366 207 I HN 0.380 nan 8.210 nan 0.000 0.466 208 Q N 4.291 124.131 119.800 0.067 0.000 2.297 208 Q HA 0.426 4.767 4.340 0.002 0.000 0.269 208 Q C -1.451 174.590 176.000 0.068 0.000 1.051 208 Q CA -0.881 54.951 55.803 0.048 0.000 0.869 208 Q CB 2.909 31.636 28.738 -0.019 0.000 1.346 208 Q HN 0.529 nan 8.270 nan 0.000 0.457 209 Y N -0.526 119.733 120.300 -0.069 0.000 2.352 209 Y HA 0.658 5.210 4.550 0.002 0.000 0.339 209 Y C -0.636 175.093 175.900 -0.286 0.000 0.992 209 Y CA -0.536 57.465 58.100 -0.164 0.000 1.100 209 Y CB 1.620 39.922 38.460 -0.265 0.000 1.192 209 Y HN 0.632 nan 8.280 nan 0.000 0.458 210 G N 1.788 109.734 108.800 -1.424 0.000 2.571 210 G HA2 0.563 4.524 3.960 0.002 0.000 0.304 210 G HA3 0.563 4.524 3.960 0.002 0.000 0.304 210 G C -0.692 173.452 174.900 -1.260 0.000 1.314 210 G CA -0.746 43.720 45.100 -1.057 0.000 0.975 210 G HN 1.460 nan 8.290 nan 0.000 0.485 211 G N -0.202 108.148 108.800 -0.750 0.000 2.344 211 G HA2 0.393 4.354 3.960 0.002 0.000 0.252 211 G HA3 0.393 4.354 3.960 0.002 0.000 0.252 211 G C 0.343 175.132 174.900 -0.186 0.000 1.415 211 G CA 0.213 45.022 45.100 -0.485 0.000 1.224 211 G HN 1.794 nan 8.290 nan 0.000 0.616 212 S N -1.810 113.830 115.700 -0.100 0.000 3.587 212 S HA -0.216 4.255 4.470 0.002 0.000 0.337 212 S C 1.103 175.749 174.600 0.077 0.000 1.119 212 S CA 0.815 59.022 58.200 0.012 0.000 0.976 212 S CB -1.298 61.934 63.200 0.054 0.000 0.922 212 S HN 1.694 nan 8.310 nan 0.000 0.503 213 V N 0.618 120.549 119.914 0.029 0.000 2.963 213 V HA 0.449 4.571 4.120 0.002 0.000 0.306 213 V C 0.491 176.641 176.094 0.092 0.000 1.077 213 V CA 0.488 62.840 62.300 0.088 0.000 1.124 213 V CB 1.538 33.356 31.823 -0.008 0.000 0.987 213 V HN 0.351 nan 8.190 nan 0.000 0.487 214 K N 4.098 124.575 120.400 0.128 0.000 2.509 214 K HA 0.479 4.800 4.320 0.002 0.000 0.266 214 K C -2.084 174.569 176.600 0.089 0.000 0.987 214 K CA -1.655 54.689 56.287 0.095 0.000 0.868 214 K CB 2.142 34.698 32.500 0.093 0.000 1.421 214 K HN 0.204 nan 8.250 nan 0.000 0.444 215 P HA -0.136 nan 4.420 nan 0.000 0.225 215 P C -0.192 177.138 177.300 0.050 0.000 1.148 215 P CA 1.219 64.348 63.100 0.048 0.000 0.779 215 P CB 0.212 31.934 31.700 0.037 0.000 0.780 216 D N -0.524 119.911 120.400 0.058 0.000 2.339 216 D HA -0.071 4.571 4.640 0.002 0.000 0.217 216 D C 1.010 177.344 176.300 0.058 0.000 1.050 216 D CA 0.203 54.232 54.000 0.048 0.000 0.856 216 D CB -0.774 40.050 40.800 0.040 0.000 0.922 216 D HN 0.157 nan 8.370 nan 0.000 0.518 217 N N 0.143 118.902 118.700 0.099 0.000 2.082 217 N HA 0.046 4.788 4.740 0.002 0.000 0.228 217 N C 0.952 176.597 175.510 0.224 0.000 1.341 217 N CA -0.155 52.969 53.050 0.124 0.000 0.873 217 N CB -0.641 37.943 38.487 0.160 0.000 1.137 217 N HN 0.224 nan 8.380 nan 0.000 0.505 218 I N 0.365 121.055 120.570 0.200 0.000 2.179 218 I HA -0.122 4.050 4.170 0.002 0.000 0.242 218 I C 2.565 178.789 176.117 0.179 0.000 1.088 218 I CA 0.941 62.375 61.300 0.224 0.000 1.357 218 I CB -0.378 37.687 38.000 0.108 0.000 1.051 218 I HN -0.048 nan 8.210 nan 0.000 0.409 219 R N 1.375 121.930 120.500 0.092 0.000 2.113 219 R HA -0.214 4.128 4.340 0.002 0.000 0.244 219 R C 1.953 178.267 176.300 0.024 0.000 1.142 219 R CA 2.128 58.258 56.100 0.050 0.000 0.953 219 R CB -0.676 29.638 30.300 0.024 0.000 0.860 219 R HN 0.435 nan 8.270 nan 0.000 0.438 220 D N -0.779 119.602 120.400 -0.032 0.000 2.104 220 D HA -0.189 4.453 4.640 0.002 0.000 0.194 220 D C 1.846 178.035 176.300 -0.185 0.000 0.994 220 D CA 1.388 55.291 54.000 -0.161 0.000 0.830 220 D CB -0.339 40.274 40.800 -0.312 0.000 0.959 220 D HN 0.161 nan 8.370 nan 0.000 0.452 221 F N 0.472 120.410 119.950 -0.019 0.000 2.084 221 F HA -0.079 4.449 4.527 0.002 0.000 0.296 221 F C 2.452 178.258 175.800 0.011 0.000 1.111 221 F CA 0.477 58.463 58.000 -0.023 0.000 1.224 221 F CB -0.794 38.207 39.000 0.001 0.000 0.991 221 F HN -0.112 nan 8.300 nan 0.000 0.471 222 L N -0.015 121.340 121.223 0.219 0.000 2.127 222 L HA -0.216 4.126 4.340 0.002 0.000 0.211 222 L C 2.524 179.442 176.870 0.080 0.000 1.089 222 L CA 1.585 56.503 54.840 0.130 0.000 0.757 222 L CB -1.201 40.914 42.059 0.094 0.000 0.899 222 L HN 0.144 nan 8.230 nan 0.000 0.434 223 A N -1.700 121.151 122.820 0.051 0.000 2.019 223 A HA -0.156 4.166 4.320 0.002 0.000 0.219 223 A C 1.385 178.983 177.584 0.023 0.000 1.164 223 A CA 0.654 52.705 52.037 0.023 0.000 0.644 223 A CB -0.402 18.595 19.000 -0.004 0.000 0.805 223 A HN 0.326 nan 8.150 nan 0.000 0.449 224 Q N -0.704 119.116 119.800 0.034 0.000 2.392 224 Q HA 0.149 4.490 4.340 0.002 0.000 0.262 224 Q C 1.052 177.082 176.000 0.049 0.000 1.003 224 Q CA 0.436 56.261 55.803 0.036 0.000 0.888 224 Q CB 0.744 29.514 28.738 0.053 0.000 1.260 224 Q HN 0.621 nan 8.270 nan 0.000 0.435 225 Q N 1.539 121.362 119.800 0.039 0.000 2.119 225 Q HA -0.196 4.145 4.340 0.002 0.000 0.201 225 Q C 0.755 176.784 176.000 0.048 0.000 0.972 225 Q CA 1.218 57.044 55.803 0.039 0.000 0.847 225 Q CB 0.353 29.109 28.738 0.029 0.000 0.903 225 Q HN 0.583 nan 8.270 nan 0.000 0.433 226 Q N -0.116 119.718 119.800 0.056 0.000 2.389 226 Q HA 0.133 4.474 4.340 0.002 0.000 0.204 226 Q C 0.310 176.358 176.000 0.080 0.000 0.944 226 Q CA 0.428 56.268 55.803 0.061 0.000 0.908 226 Q CB 0.451 29.225 28.738 0.059 0.000 1.002 226 Q HN 0.432 nan 8.270 nan 0.000 0.493 227 I N 1.757 122.387 120.570 0.100 0.000 2.396 227 I HA 0.097 4.268 4.170 0.002 0.000 0.292 227 I C 0.228 176.403 176.117 0.097 0.000 0.999 227 I CA -0.117 61.258 61.300 0.126 0.000 1.310 227 I CB 0.998 39.110 38.000 0.186 0.000 1.404 227 I HN -0.165 nan 8.210 nan 0.000 0.496 228 D N 5.277 125.727 120.400 0.084 0.000 2.593 228 D HA 0.363 5.004 4.640 0.002 0.000 0.241 228 D C 0.390 176.717 176.300 0.046 0.000 1.257 228 D CA 0.196 54.232 54.000 0.059 0.000 0.828 228 D CB 1.281 42.109 40.800 0.047 0.000 1.049 228 D HN 0.860 nan 8.370 nan 0.000 0.490 229 G N -0.209 108.625 108.800 0.058 0.000 2.351 229 G HA2 0.311 4.272 3.960 0.002 0.000 0.353 229 G HA3 0.311 4.272 3.960 0.002 0.000 0.353 229 G C -3.334 171.579 174.900 0.022 0.000 1.358 229 G CA -0.674 44.442 45.100 0.028 0.000 0.995 229 G HN 0.063 nan 8.290 nan 0.000 0.611 230 P HA 0.820 nan 4.420 nan 0.000 0.319 230 P C -0.708 176.533 177.300 -0.098 0.000 1.523 230 P CA -0.481 62.583 63.100 -0.060 0.000 1.207 230 P CB 1.886 33.561 31.700 -0.042 0.000 1.493 231 L N 3.646 124.780 121.223 -0.148 0.000 2.278 231 L HA 0.482 4.823 4.340 0.002 0.000 0.287 231 L C -0.548 176.247 176.870 -0.124 0.000 1.072 231 L CA -0.408 54.358 54.840 -0.123 0.000 0.819 231 L CB 0.779 42.760 42.059 -0.130 0.000 1.176 231 L HN 0.159 nan 8.230 nan 0.000 0.435 232 V N 5.092 124.972 119.914 -0.056 0.000 2.555 232 V HA 0.541 4.662 4.120 0.002 0.000 0.302 232 V C 0.701 176.815 176.094 0.035 0.000 1.038 232 V CA -0.251 62.039 62.300 -0.017 0.000 0.887 232 V CB 1.380 33.218 31.823 0.025 0.000 0.991 232 V HN 0.924 nan 8.190 nan 0.000 0.434 233 G N 2.564 111.384 108.800 0.032 0.000 2.534 233 G HA2 0.298 4.259 3.960 0.002 0.000 0.224 233 G HA3 0.298 4.259 3.960 0.002 0.000 0.224 233 G C 1.396 176.345 174.900 0.081 0.000 1.822 233 G CA 0.660 45.797 45.100 0.062 0.000 0.805 233 G HN 0.918 nan 8.290 nan 0.000 0.649 234 G N 1.185 110.009 108.800 0.040 0.000 2.513 234 G HA2 -0.016 3.945 3.960 0.002 0.000 0.219 234 G HA3 -0.016 3.945 3.960 0.002 0.000 0.219 234 G C 1.752 176.676 174.900 0.040 0.000 1.160 234 G CA 1.793 46.899 45.100 0.011 0.000 0.767 234 G HN 0.947 nan 8.290 nan 0.000 0.571 235 A N 0.391 123.254 122.820 0.071 0.000 2.265 235 A HA 0.402 4.723 4.320 0.002 0.000 0.213 235 A C 2.126 179.824 177.584 0.190 0.000 1.255 235 A CA 1.468 53.565 52.037 0.100 0.000 0.862 235 A CB -0.277 18.771 19.000 0.081 0.000 0.852 235 A HN 0.736 nan 8.150 nan 0.000 0.484 236 S N -1.536 114.314 115.700 0.251 0.000 2.559 236 S HA 0.225 4.697 4.470 0.002 0.000 0.226 236 S C 1.219 176.109 174.600 0.484 0.000 1.000 236 S CA -0.078 58.406 58.200 0.473 0.000 0.948 236 S CB -0.413 63.076 63.200 0.481 0.000 0.870 236 S HN 0.385 nan 8.310 nan 0.000 0.497 237 L N 1.211 122.570 121.223 0.226 0.000 2.478 237 L HA 0.272 4.614 4.340 0.002 0.000 0.223 237 L C 1.375 178.375 176.870 0.217 0.000 1.140 237 L CA 0.982 55.831 54.840 0.015 0.000 0.842 237 L CB -0.577 41.384 42.059 -0.163 0.000 0.953 237 L HN 0.631 nan 8.230 nan 0.000 0.452 238 E N -0.013 120.360 120.200 0.288 0.000 2.183 238 E HA 0.300 4.652 4.350 0.002 0.000 0.271 238 E C -2.211 174.414 176.600 0.042 0.000 0.919 238 E CA -1.977 54.505 56.400 0.138 0.000 0.781 238 E CB 0.906 30.634 29.700 0.047 0.000 1.140 238 E HN -0.124 nan 8.360 nan 0.000 0.402 239 P HA -0.221 nan 4.420 nan 0.000 0.214 239 P C 1.716 178.930 177.300 -0.144 0.000 1.163 239 P CA 2.620 65.295 63.100 -0.708 0.000 0.889 239 P CB 0.194 31.474 31.700 -0.700 0.000 0.790 240 A N -0.494 122.271 122.820 -0.091 0.000 1.859 240 A HA -0.313 4.008 4.320 0.002 0.000 0.218 240 A C 2.557 180.168 177.584 0.046 0.000 1.209 240 A CA 2.895 54.919 52.037 -0.022 0.000 0.639 240 A CB -1.850 17.130 19.000 -0.033 0.000 0.835 240 A HN 0.223 nan 8.150 nan 0.000 0.450 241 S N -1.644 114.098 115.700 0.071 0.000 2.359 241 S HA -0.232 4.240 4.470 0.002 0.000 0.223 241 S C 1.767 176.456 174.600 0.148 0.000 1.039 241 S CA 1.977 60.236 58.200 0.099 0.000 1.042 241 S CB -0.594 62.675 63.200 0.116 0.000 0.915 241 S HN 0.606 nan 8.310 nan 0.000 0.439 242 F N 1.747 121.758 119.950 0.102 0.000 2.120 242 F HA -0.110 4.418 4.527 0.002 0.000 0.300 242 F C 1.904 177.763 175.800 0.098 0.000 1.095 242 F CA 1.680 59.776 58.000 0.161 0.000 1.249 242 F CB -0.339 38.869 39.000 0.347 0.000 0.995 242 F HN 0.213 nan 8.300 nan 0.000 0.480 243 L N -0.218 121.131 121.223 0.210 0.000 2.083 243 L HA -0.238 4.103 4.340 0.002 0.000 0.209 243 L C 2.527 179.391 176.870 -0.009 0.000 1.083 243 L CA 1.345 56.242 54.840 0.096 0.000 0.752 243 L CB -0.752 41.379 42.059 0.121 0.000 0.899 243 L HN 0.260 nan 8.230 nan 0.000 0.433 244 Q N -0.163 119.637 119.800 0.001 0.000 2.050 244 Q HA -0.211 4.130 4.340 0.002 0.000 0.202 244 Q C 2.355 178.329 176.000 -0.044 0.000 0.980 244 Q CA 1.407 57.206 55.803 -0.008 0.000 0.840 244 Q CB -0.190 28.554 28.738 0.010 0.000 0.898 244 Q HN 0.508 nan 8.270 nan 0.000 0.424 245 L N -0.221 120.948 121.223 -0.090 0.000 1.970 245 L HA -0.186 4.156 4.340 0.002 0.000 0.212 245 L C 2.443 179.201 176.870 -0.186 0.000 1.071 245 L CA 0.896 55.658 54.840 -0.129 0.000 0.751 245 L CB -0.701 41.253 42.059 -0.175 0.000 0.889 245 L HN 0.121 nan 8.230 nan 0.000 0.432 246 V N 0.054 119.761 119.914 -0.345 0.000 2.688 246 V HA -0.267 3.855 4.120 0.002 0.000 0.256 246 V C 2.402 178.420 176.094 -0.127 0.000 1.084 246 V CA 2.017 64.137 62.300 -0.299 0.000 1.103 246 V CB -0.189 31.360 31.823 -0.456 0.000 0.688 246 V HN 0.507 nan 8.190 nan 0.000 0.480 247 E N 0.347 120.508 120.200 -0.066 0.000 2.285 247 E HA 0.019 4.370 4.350 0.002 0.000 0.194 247 E C 1.967 178.579 176.600 0.020 0.000 0.997 247 E CA 1.120 57.531 56.400 0.019 0.000 0.845 247 E CB -0.340 29.392 29.700 0.052 0.000 0.782 247 E HN 0.609 nan 8.360 nan 0.000 0.491 248 A N 0.366 123.181 122.820 -0.008 0.000 2.070 248 A HA 0.006 4.327 4.320 0.002 0.000 0.220 248 A C 1.963 179.555 177.584 0.013 0.000 1.159 248 A CA 1.116 53.158 52.037 0.009 0.000 0.656 248 A CB -0.891 18.115 19.000 0.010 0.000 0.800 248 A HN 0.294 nan 8.150 nan 0.000 0.453 249 G N 0.327 109.124 108.800 -0.005 0.000 3.392 249 G HA2 0.322 4.284 3.960 0.002 0.000 0.247 249 G HA3 0.322 4.284 3.960 0.002 0.000 0.247 249 G C 0.458 175.365 174.900 0.012 0.000 1.161 249 G CA -0.051 45.046 45.100 -0.005 0.000 1.739 249 G HN 0.829 nan 8.290 nan 0.000 0.619 250 R N -0.730 119.792 120.500 0.037 0.000 3.109 250 R HA -0.267 4.074 4.340 0.002 0.000 0.241 250 R C 0.333 176.705 176.300 0.121 0.000 0.882 250 R CA 1.032 57.172 56.100 0.066 0.000 0.604 250 R CB -3.064 27.266 30.300 0.050 0.000 1.040 250 R HN 1.024 nan 8.270 nan 0.000 0.480 251 H N 0.000 119.070 119.070 0.000 0.000 2.539 251 H HA 0.000 4.557 4.556 0.002 0.000 0.296 251 H CA 0.000 56.050 56.048 0.004 0.000 1.023 251 H CB 0.000 29.767 29.762 0.009 0.000 1.292 251 H HN 0.000 nan 8.280 nan 0.000 0.496