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 2ypi_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARTFFVGGNF KLNGSKQSIK EIVERLNTAS IPENVEVVIC PPATYLDYSV DATA SEQUENCE SLVKKPQVTV GAQNAYLKAS GAFTGENSVD QIKDVGAKWV ILGHSERRSY DATA SEQUENCE FHEDDKFIAD KTKFALGQGV GVILCIGETL EEKKAGKTLD VVERQLNAVL DATA SEQUENCE EEVKDWTNVV VAYEPVWAIG TGLAATPEDA QDIHASIRKF LASKLGDKAA DATA SEQUENCE SELRILYGGS ANGSNAVTFK DKADVDGFLV GGASLKPEFV DIINSRN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.621 177.584 0.061 0.000 1.274 2 A CA 0.000 52.066 52.037 0.048 0.000 0.836 2 A CB 0.000 19.020 19.000 0.033 0.000 0.831 3 R N -0.000 120.543 120.500 0.073 0.000 3.197 3 R HA -0.257 4.083 4.340 -0.000 0.000 0.533 3 R C 0.451 176.822 176.300 0.118 0.000 0.609 3 R CA 2.520 58.670 56.100 0.083 0.000 0.323 3 R CB -1.742 28.597 30.300 0.066 0.000 0.589 3 R HN 0.718 nan 8.270 nan 0.000 0.241 4 T N 2.622 117.251 114.554 0.126 0.000 2.738 4 T HA 0.014 4.364 4.350 -0.000 0.000 0.277 4 T C 0.086 174.914 174.700 0.215 0.000 0.981 4 T CA 0.011 62.206 62.100 0.159 0.000 1.211 4 T CB -0.345 68.609 68.868 0.142 0.000 0.932 4 T HN 0.205 nan 8.240 nan 0.000 0.522 5 F N 5.122 125.107 119.950 0.057 0.000 2.514 5 F HA 0.186 4.713 4.527 -0.000 0.000 0.399 5 F C -0.185 175.657 175.800 0.070 0.000 1.011 5 F CA -1.202 56.825 58.000 0.045 0.000 1.109 5 F CB -0.376 38.631 39.000 0.012 0.000 0.980 5 F HN 0.542 nan 8.300 nan 0.000 0.538 6 F N 7.271 127.016 119.950 -0.341 0.000 2.402 6 F HA 0.581 5.108 4.527 -0.000 0.000 0.355 6 F C -1.354 174.169 175.800 -0.461 0.000 1.123 6 F CA -0.801 56.980 58.000 -0.364 0.000 1.021 6 F CB 0.830 39.690 39.000 -0.233 0.000 1.160 6 F HN 0.112 nan 8.300 nan 0.000 0.451 7 V N 5.906 125.307 119.914 -0.855 0.000 2.407 7 V HA 0.658 4.778 4.120 -0.000 0.000 0.291 7 V C 0.284 176.150 176.094 -0.380 0.000 1.018 7 V CA -0.666 61.357 62.300 -0.461 0.000 0.842 7 V CB 1.079 32.632 31.823 -0.450 0.000 0.996 7 V HN 0.926 nan 8.190 nan 0.000 0.426 8 G N 2.367 111.147 108.800 -0.034 0.000 2.417 8 G HA2 0.672 4.632 3.960 -0.000 0.000 0.334 8 G HA3 0.672 4.632 3.960 -0.000 0.000 0.334 8 G C -0.201 174.802 174.900 0.173 0.000 1.150 8 G CA -0.617 44.508 45.100 0.042 0.000 0.923 8 G HN 1.060 nan 8.290 nan 0.000 0.485 9 G N 0.106 108.919 108.800 0.021 0.000 2.883 9 G HA2 0.344 4.303 3.960 -0.000 0.000 0.285 9 G HA3 0.344 4.303 3.960 -0.000 0.000 0.285 9 G C -0.640 174.139 174.900 -0.201 0.000 1.526 9 G CA -0.643 44.331 45.100 -0.209 0.000 1.062 9 G HN 0.544 nan 8.290 nan 0.000 0.550 10 N N 2.781 121.433 118.700 -0.080 0.000 2.968 10 N HA 0.151 4.891 4.740 -0.000 0.000 0.271 10 N C 1.044 176.591 175.510 0.062 0.000 1.174 10 N CA -1.080 51.930 53.050 -0.066 0.000 1.096 10 N CB -0.387 38.104 38.487 0.007 0.000 1.403 10 N HN 0.472 nan 8.380 nan 0.000 0.522 11 F N 1.654 121.525 119.950 -0.130 0.000 2.449 11 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 11 F C 1.412 177.164 175.800 -0.080 0.000 1.092 11 F CA -0.321 57.608 58.000 -0.118 0.000 1.446 11 F CB -0.187 38.754 39.000 -0.099 0.000 1.084 11 F HN 0.297 nan 8.300 nan 0.000 0.567 12 K N -0.296 120.147 120.400 0.071 0.000 2.128 12 K HA -0.284 4.036 4.320 -0.000 0.000 0.209 12 K C -0.344 176.281 176.600 0.042 0.000 1.577 12 K CA 0.982 57.272 56.287 0.005 0.000 0.659 12 K CB -1.126 31.367 32.500 -0.012 0.000 0.684 12 K HN 0.008 nan 8.250 nan 0.000 0.906 13 L N 2.734 123.971 121.223 0.024 0.000 2.423 13 L HA 0.231 4.571 4.340 -0.000 0.000 0.249 13 L C -1.061 175.840 176.870 0.051 0.000 1.276 13 L CA 0.525 55.388 54.840 0.037 0.000 1.199 13 L CB -0.858 41.205 42.059 0.008 0.000 1.407 13 L HN 0.328 nan 8.230 nan 0.000 0.410 14 N N 2.599 121.350 118.700 0.085 0.000 2.478 14 N HA 0.771 5.511 4.740 -0.000 0.000 0.291 14 N C -0.636 174.911 175.510 0.061 0.000 1.090 14 N CA -0.263 52.818 53.050 0.052 0.000 0.911 14 N CB 2.299 40.791 38.487 0.008 0.000 1.546 14 N HN 0.401 nan 8.380 nan 0.000 0.500 15 G N 0.149 108.964 108.800 0.026 0.000 2.352 15 G HA2 0.307 4.266 3.960 -0.000 0.000 0.305 15 G HA3 0.307 4.266 3.960 -0.000 0.000 0.305 15 G C -1.538 173.280 174.900 -0.137 0.000 1.537 15 G CA -0.611 44.446 45.100 -0.072 0.000 0.959 15 G HN 0.584 nan 8.290 nan 0.000 0.668 16 S N -0.392 115.131 115.700 -0.294 0.000 2.570 16 S HA 0.651 5.121 4.470 -0.000 0.000 0.286 16 S C 0.795 175.104 174.600 -0.485 0.000 1.099 16 S CA -0.581 57.445 58.200 -0.289 0.000 0.913 16 S CB 2.422 65.559 63.200 -0.105 0.000 1.085 16 S HN 0.707 nan 8.310 nan 0.000 0.480 17 K N 0.671 120.821 120.400 -0.417 0.000 2.097 17 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 17 K C 2.138 178.817 176.600 0.133 0.000 1.050 17 K CA 1.406 57.558 56.287 -0.224 0.000 0.938 17 K CB -0.285 31.838 32.500 -0.628 0.000 0.718 17 K HN 0.795 nan 8.250 nan 0.000 0.442 18 Q N 0.910 120.701 119.800 -0.014 0.000 2.152 18 Q HA -0.206 4.133 4.340 -0.000 0.000 0.206 18 Q C 2.044 178.041 176.000 -0.005 0.000 0.985 18 Q CA 2.243 58.056 55.803 0.016 0.000 0.863 18 Q CB -0.055 28.673 28.738 -0.016 0.000 0.904 18 Q HN 0.232 nan 8.270 nan 0.000 0.422 19 S N -0.380 115.285 115.700 -0.059 0.000 2.421 19 S HA -0.053 4.417 4.470 -0.000 0.000 0.224 19 S C 1.857 176.388 174.600 -0.115 0.000 1.035 19 S CA 0.452 58.595 58.200 -0.095 0.000 0.953 19 S CB -0.409 62.707 63.200 -0.139 0.000 0.810 19 S HN 0.597 nan 8.310 nan 0.000 0.497 20 I N 0.637 121.144 120.570 -0.104 0.000 3.001 20 I HA 0.093 4.262 4.170 -0.000 0.000 0.268 20 I C 2.014 178.092 176.117 -0.065 0.000 1.267 20 I CA 1.177 62.430 61.300 -0.078 0.000 1.472 20 I CB -0.302 37.702 38.000 0.007 0.000 1.089 20 I HN 0.346 nan 8.210 nan 0.000 0.468 21 K N 1.486 121.863 120.400 -0.038 0.000 2.076 21 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 21 K C 1.537 178.103 176.600 -0.056 0.000 1.051 21 K CA 1.312 57.562 56.287 -0.063 0.000 0.949 21 K CB -0.350 32.163 32.500 0.021 0.000 0.726 21 K HN 0.484 nan 8.250 nan 0.000 0.443 22 E N 1.670 121.839 120.200 -0.052 0.000 1.997 22 E HA -0.175 4.175 4.350 -0.000 0.000 0.201 22 E C 2.049 178.616 176.600 -0.055 0.000 1.011 22 E CA 1.538 57.907 56.400 -0.053 0.000 0.847 22 E CB -0.297 29.360 29.700 -0.071 0.000 0.787 22 E HN 0.129 nan 8.360 nan 0.000 0.472 23 I N 0.959 121.476 120.570 -0.089 0.000 3.456 23 I HA -0.403 3.767 4.170 -0.000 0.000 0.172 23 I C 2.432 178.547 176.117 -0.003 0.000 0.811 23 I CA 1.638 62.886 61.300 -0.087 0.000 1.079 23 I CB -1.369 36.513 38.000 -0.196 0.000 0.826 23 I HN 0.085 nan 8.210 nan 0.000 0.317 24 V N 0.496 120.414 119.914 0.008 0.000 2.252 24 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 24 V C 2.636 178.722 176.094 -0.014 0.000 1.056 24 V CA 2.046 64.356 62.300 0.016 0.000 1.022 24 V CB -0.651 31.158 31.823 -0.024 0.000 0.641 24 V HN 0.436 nan 8.190 nan 0.000 0.445 25 E N 0.142 120.319 120.200 -0.038 0.000 2.021 25 E HA -0.299 4.051 4.350 -0.000 0.000 0.200 25 E C 2.397 178.988 176.600 -0.015 0.000 1.015 25 E CA 2.089 58.470 56.400 -0.031 0.000 0.824 25 E CB -0.358 29.322 29.700 -0.033 0.000 0.762 25 E HN 0.526 nan 8.360 nan 0.000 0.454 26 R N 0.436 120.930 120.500 -0.011 0.000 2.159 26 R HA -0.241 4.099 4.340 -0.000 0.000 0.249 26 R C 2.665 178.969 176.300 0.006 0.000 1.136 26 R CA 2.173 58.271 56.100 -0.002 0.000 0.951 26 R CB -0.724 29.577 30.300 0.001 0.000 0.876 26 R HN 0.164 nan 8.270 nan 0.000 0.440 27 L N 0.985 122.221 121.223 0.021 0.000 2.043 27 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 27 L C 1.865 178.736 176.870 0.001 0.000 1.075 27 L CA 2.276 57.130 54.840 0.023 0.000 0.752 27 L CB -0.375 41.724 42.059 0.066 0.000 0.891 27 L HN 0.374 nan 8.230 nan 0.000 0.432 28 N N -2.106 116.592 118.700 -0.003 0.000 2.188 28 N HA -0.166 4.574 4.740 -0.000 0.000 0.184 28 N C 1.623 177.127 175.510 -0.010 0.000 1.018 28 N CA 1.566 54.611 53.050 -0.009 0.000 0.858 28 N CB -0.194 38.285 38.487 -0.013 0.000 0.989 28 N HN 0.182 nan 8.380 nan 0.000 0.426 29 T N 0.282 114.831 114.554 -0.009 0.000 2.833 29 T HA 0.033 4.383 4.350 -0.000 0.000 0.269 29 T C 0.740 175.435 174.700 -0.009 0.000 1.054 29 T CA 0.600 62.695 62.100 -0.008 0.000 1.135 29 T CB -0.293 68.570 68.868 -0.008 0.000 0.869 29 T HN 0.329 nan 8.240 nan 0.000 0.466 30 A N 1.184 123.997 122.820 -0.012 0.000 2.477 30 A HA 0.407 4.727 4.320 -0.000 0.000 0.246 30 A C 0.477 178.052 177.584 -0.016 0.000 1.078 30 A CA -0.123 51.904 52.037 -0.016 0.000 0.770 30 A CB 0.207 19.192 19.000 -0.025 0.000 1.011 30 A HN 0.252 nan 8.150 nan 0.000 0.494 31 S N 1.350 117.042 115.700 -0.014 0.000 2.400 31 S HA 0.519 4.989 4.470 -0.000 0.000 0.295 31 S C -0.120 174.471 174.600 -0.014 0.000 1.113 31 S CA -0.151 58.043 58.200 -0.010 0.000 1.064 31 S CB -0.728 62.468 63.200 -0.006 0.000 0.990 31 S HN 0.632 nan 8.310 nan 0.000 0.502 32 I N 1.205 121.767 120.570 -0.013 0.000 2.894 32 I HA 0.671 4.841 4.170 -0.000 0.000 0.302 32 I C -2.692 173.425 176.117 0.001 0.000 1.188 32 I CA -2.787 58.507 61.300 -0.011 0.000 1.014 32 I CB 1.539 39.518 38.000 -0.036 0.000 1.242 32 I HN 0.263 nan 8.210 nan 0.000 0.430 33 P HA 0.170 nan 4.420 nan 0.000 0.272 33 P C -0.227 177.084 177.300 0.017 0.000 1.254 33 P CA 0.007 63.120 63.100 0.021 0.000 0.795 33 P CB 0.792 32.515 31.700 0.039 0.000 1.022 34 E N -0.723 119.489 120.200 0.020 0.000 2.415 34 E HA -0.012 4.338 4.350 -0.000 0.000 0.197 34 E C 0.411 177.028 176.600 0.029 0.000 1.007 34 E CA 0.060 56.471 56.400 0.018 0.000 0.890 34 E CB -0.036 29.674 29.700 0.016 0.000 0.891 34 E HN 0.496 nan 8.360 nan 0.000 0.496 35 N N 1.437 120.161 118.700 0.040 0.000 3.091 35 N HA 0.058 4.798 4.740 -0.000 0.000 0.301 35 N C -0.485 175.074 175.510 0.082 0.000 1.325 35 N CA 0.136 53.219 53.050 0.056 0.000 1.143 35 N CB 1.078 39.598 38.487 0.055 0.000 1.450 35 N HN -0.114 nan 8.380 nan 0.000 0.542 36 V N -0.028 119.917 119.914 0.053 0.000 3.114 36 V HA 0.452 4.572 4.120 -0.000 0.000 0.308 36 V C -1.547 174.528 176.094 -0.032 0.000 1.168 36 V CA -0.811 61.504 62.300 0.024 0.000 1.015 36 V CB 3.031 34.865 31.823 0.019 0.000 1.050 36 V HN 0.513 nan 8.190 nan 0.000 0.433 37 E N 2.824 122.951 120.200 -0.122 0.000 2.378 37 E HA 0.564 4.914 4.350 -0.000 0.000 0.282 37 E C -2.301 173.955 176.600 -0.573 0.000 0.910 37 E CA -0.383 55.892 56.400 -0.208 0.000 0.816 37 E CB 2.039 31.720 29.700 -0.031 0.000 1.359 37 E HN 0.713 nan 8.360 nan 0.000 0.397 38 V N 4.388 123.993 119.914 -0.514 0.000 2.638 38 V HA 0.801 4.921 4.120 -0.000 0.000 0.306 38 V C -1.361 174.481 176.094 -0.421 0.000 1.052 38 V CA -0.347 61.592 62.300 -0.601 0.000 0.885 38 V CB 1.666 33.258 31.823 -0.386 0.000 0.999 38 V HN 0.530 nan 8.190 nan 0.000 0.424 39 V N 7.109 126.744 119.914 -0.466 0.000 2.680 39 V HA 0.723 4.843 4.120 -0.000 0.000 0.309 39 V C -0.492 175.511 176.094 -0.153 0.000 1.052 39 V CA -0.703 61.441 62.300 -0.260 0.000 0.908 39 V CB 1.884 33.483 31.823 -0.374 0.000 1.001 39 V HN 1.050 nan 8.190 nan 0.000 0.431 40 I N 2.997 123.486 120.570 -0.134 0.000 2.328 40 I HA 0.510 4.679 4.170 -0.000 0.000 0.287 40 I C -0.305 175.544 176.117 -0.446 0.000 1.012 40 I CA -0.302 60.819 61.300 -0.298 0.000 1.195 40 I CB 0.937 38.825 38.000 -0.187 0.000 1.350 40 I HN 0.470 nan 8.210 nan 0.000 0.464 41 C N 8.217 127.175 119.300 -0.571 0.000 2.225 41 C HA 0.384 4.844 4.460 -0.000 0.000 0.437 41 C C -1.682 172.972 174.990 -0.560 0.000 1.039 41 C CA -1.057 57.716 59.018 -0.408 0.000 1.406 41 C CB -1.191 26.419 27.740 -0.216 0.000 1.548 41 C HN 0.622 nan 8.230 nan 0.000 0.515 42 P HA 0.292 nan 4.420 nan 0.000 0.276 42 P C -2.674 174.616 177.300 -0.016 0.000 1.261 42 P CA -1.679 61.275 63.100 -0.243 0.000 0.800 42 P CB -0.100 31.587 31.700 -0.021 0.000 1.066 43 P HA -0.062 nan 4.420 nan 0.000 0.265 43 P C 0.752 178.090 177.300 0.064 0.000 1.187 43 P CA 0.457 63.625 63.100 0.114 0.000 0.766 43 P CB -0.003 31.834 31.700 0.227 0.000 0.820 44 A N 3.219 126.030 122.820 -0.014 0.000 2.076 44 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 44 A C 1.934 179.481 177.584 -0.062 0.000 1.160 44 A CA 2.331 54.347 52.037 -0.035 0.000 0.653 44 A CB -1.670 17.298 19.000 -0.052 0.000 0.801 44 A HN 0.650 nan 8.150 nan 0.000 0.455 45 T N -4.424 110.034 114.554 -0.160 0.000 3.055 45 T HA -0.005 4.345 4.350 -0.000 0.000 0.265 45 T C 0.867 175.400 174.700 -0.279 0.000 1.111 45 T CA 1.062 62.984 62.100 -0.297 0.000 1.118 45 T CB -0.454 68.088 68.868 -0.544 0.000 0.909 45 T HN 0.553 nan 8.240 nan 0.000 0.501 46 Y N -0.189 120.145 120.300 0.056 0.000 2.706 46 Y HA 0.530 5.080 4.550 -0.000 0.000 0.255 46 Y C 1.418 177.397 175.900 0.131 0.000 1.163 46 Y CA -0.987 57.187 58.100 0.124 0.000 1.174 46 Y CB -0.011 38.557 38.460 0.179 0.000 1.200 46 Y HN 0.100 nan 8.280 nan 0.000 0.544 47 L N 0.619 121.952 121.223 0.184 0.000 2.551 47 L HA -0.124 4.216 4.340 -0.000 0.000 0.228 47 L C 1.204 178.141 176.870 0.112 0.000 1.153 47 L CA 1.780 56.687 54.840 0.112 0.000 0.851 47 L CB 0.229 42.319 42.059 0.052 0.000 0.959 47 L HN 0.399 nan 8.230 nan 0.000 0.451 48 D N -2.393 118.094 120.400 0.144 0.000 2.454 48 D HA -0.165 4.475 4.640 -0.000 0.000 0.219 48 D C 1.939 178.347 176.300 0.180 0.000 1.081 48 D CA -0.064 54.010 54.000 0.122 0.000 0.867 48 D CB -0.000 40.848 40.800 0.081 0.000 1.054 48 D HN 0.330 nan 8.370 nan 0.000 0.500 49 Y N 0.796 121.151 120.300 0.093 0.000 2.163 49 Y HA -0.157 4.393 4.550 -0.000 0.000 0.288 49 Y C 2.162 178.111 175.900 0.081 0.000 1.136 49 Y CA 1.668 59.828 58.100 0.099 0.000 1.147 49 Y CB 0.022 38.572 38.460 0.151 0.000 0.987 49 Y HN -0.041 nan 8.280 nan 0.000 0.509 50 S N 0.237 116.010 115.700 0.121 0.000 2.354 50 S HA -0.256 4.213 4.470 -0.000 0.000 0.219 50 S C 1.956 176.536 174.600 -0.033 0.000 1.035 50 S CA 1.689 59.875 58.200 -0.024 0.000 1.037 50 S CB -1.039 62.199 63.200 0.063 0.000 0.956 50 S HN 0.372 nan 8.310 nan 0.000 0.428 51 V N 1.698 121.629 119.914 0.028 0.000 2.363 51 V HA -0.237 3.883 4.120 -0.000 0.000 0.254 51 V C 2.342 178.438 176.094 0.004 0.000 1.074 51 V CA 2.144 64.457 62.300 0.023 0.000 1.069 51 V CB -0.879 30.971 31.823 0.045 0.000 0.659 51 V HN 0.454 nan 8.190 nan 0.000 0.455 52 S N -1.329 114.371 115.700 -0.000 0.000 2.527 52 S HA 0.199 4.669 4.470 -0.000 0.000 0.222 52 S C 1.588 176.146 174.600 -0.071 0.000 0.985 52 S CA 0.392 58.586 58.200 -0.009 0.000 0.921 52 S CB 0.031 63.259 63.200 0.046 0.000 0.772 52 S HN 0.431 nan 8.310 nan 0.000 0.529 53 L N 0.526 121.665 121.223 -0.141 0.000 2.357 53 L HA 0.220 4.560 4.340 -0.000 0.000 0.211 53 L C 0.542 177.356 176.870 -0.094 0.000 1.075 53 L CA 0.373 55.104 54.840 -0.182 0.000 0.830 53 L CB -0.194 41.641 42.059 -0.374 0.000 0.996 53 L HN 0.067 nan 8.230 nan 0.000 0.467 54 V N 2.732 122.608 119.914 -0.063 0.000 2.452 54 V HA -0.126 3.994 4.120 -0.000 0.000 0.286 54 V C 0.531 176.614 176.094 -0.019 0.000 0.995 54 V CA 1.042 63.325 62.300 -0.028 0.000 1.116 54 V CB -0.124 31.693 31.823 -0.011 0.000 0.954 54 V HN 0.370 nan 8.190 nan 0.000 0.473 55 K N 5.622 126.012 120.400 -0.017 0.000 3.271 55 K HA 0.420 4.740 4.320 -0.000 0.000 0.192 55 K C -0.682 175.914 176.600 -0.007 0.000 1.108 55 K CA -0.491 55.789 56.287 -0.011 0.000 0.902 55 K CB 0.806 33.298 32.500 -0.013 0.000 0.889 55 K HN 0.374 nan 8.250 nan 0.000 0.520 56 K N 0.734 121.131 120.400 -0.005 0.000 2.619 56 K HA 0.198 4.517 4.320 -0.000 0.000 0.251 56 K C -2.573 174.025 176.600 -0.003 0.000 0.987 56 K CA -1.610 54.674 56.287 -0.006 0.000 0.844 56 K CB 2.417 34.911 32.500 -0.011 0.000 1.237 56 K HN -0.210 nan 8.250 nan 0.000 0.447 57 P HA -0.200 nan 4.420 nan 0.000 0.216 57 P C 0.885 178.189 177.300 0.006 0.000 1.150 57 P CA 1.457 64.561 63.100 0.008 0.000 0.843 57 P CB 0.507 32.213 31.700 0.010 0.000 0.787 58 Q N -0.771 119.024 119.800 -0.009 0.000 2.061 58 Q HA -0.072 4.268 4.340 -0.000 0.000 0.204 58 Q C 1.040 177.013 176.000 -0.045 0.000 0.984 58 Q CA 0.742 56.528 55.803 -0.029 0.000 0.846 58 Q CB -1.112 27.598 28.738 -0.048 0.000 0.902 58 Q HN 0.154 nan 8.270 nan 0.000 0.421 59 V N 1.215 121.105 119.914 -0.040 0.000 2.686 59 V HA 0.314 4.433 4.120 -0.000 0.000 0.295 59 V C -0.218 175.876 176.094 -0.001 0.000 1.055 59 V CA 0.556 62.833 62.300 -0.039 0.000 1.050 59 V CB 1.072 32.884 31.823 -0.018 0.000 0.984 59 V HN 0.532 nan 8.190 nan 0.000 0.482 60 T N 3.272 117.828 114.554 0.004 0.000 2.894 60 T HA 0.649 4.999 4.350 -0.000 0.000 0.309 60 T C -0.891 173.846 174.700 0.062 0.000 1.208 60 T CA -0.734 61.407 62.100 0.068 0.000 1.016 60 T CB 1.413 70.384 68.868 0.173 0.000 1.192 60 T HN 0.520 nan 8.240 nan 0.000 0.491 61 V N 1.361 121.322 119.914 0.078 0.000 2.644 61 V HA 0.832 4.952 4.120 -0.000 0.000 0.295 61 V C 1.015 177.176 176.094 0.112 0.000 1.053 61 V CA 0.107 62.435 62.300 0.046 0.000 0.987 61 V CB 1.378 33.214 31.823 0.022 0.000 1.006 61 V HN 1.321 nan 8.190 nan 0.000 0.472 62 G N 1.289 110.132 108.800 0.072 0.000 3.105 62 G HA2 0.852 4.812 3.960 -0.000 0.000 0.277 62 G HA3 0.852 4.812 3.960 -0.000 0.000 0.277 62 G C -1.161 173.766 174.900 0.045 0.000 1.375 62 G CA -0.191 45.003 45.100 0.155 0.000 0.962 62 G HN 1.081 nan 8.290 nan 0.000 0.541 63 A N -1.360 121.494 122.820 0.057 0.000 2.479 63 A HA 0.677 4.997 4.320 -0.000 0.000 0.296 63 A C 0.509 178.086 177.584 -0.012 0.000 1.121 63 A CA -0.433 51.604 52.037 0.001 0.000 0.743 63 A CB 1.721 20.724 19.000 0.004 0.000 1.323 63 A HN 0.573 nan 8.150 nan 0.000 0.415 64 Q N 0.139 119.912 119.800 -0.045 0.000 2.137 64 Q HA 0.048 4.388 4.340 -0.000 0.000 0.198 64 Q C 0.464 176.429 176.000 -0.057 0.000 0.960 64 Q CA 1.069 56.833 55.803 -0.066 0.000 0.847 64 Q CB 0.260 28.943 28.738 -0.092 0.000 0.915 64 Q HN 0.738 nan 8.270 nan 0.000 0.448 65 N N -1.565 117.100 118.700 -0.058 0.000 3.043 65 N HA 0.443 5.183 4.740 -0.000 0.000 0.243 65 N C -2.177 173.298 175.510 -0.059 0.000 1.347 65 N CA 0.022 53.031 53.050 -0.067 0.000 0.896 65 N CB 1.497 39.924 38.487 -0.100 0.000 1.501 65 N HN 0.014 nan 8.380 nan 0.000 0.504 66 A N 0.984 123.764 122.820 -0.067 0.000 2.594 66 A HA 0.565 4.885 4.320 -0.000 0.000 0.291 66 A C -1.854 175.685 177.584 -0.075 0.000 1.105 66 A CA -0.515 51.497 52.037 -0.041 0.000 0.694 66 A CB 0.990 19.989 19.000 -0.001 0.000 1.291 66 A HN 0.609 nan 8.150 nan 0.000 0.410 67 Y N 0.166 120.336 120.300 -0.217 0.000 2.282 67 Y HA 0.446 4.996 4.550 -0.000 0.000 0.335 67 Y C 1.262 176.933 175.900 -0.382 0.000 1.335 67 Y CA 0.256 58.152 58.100 -0.340 0.000 1.529 67 Y CB 0.951 39.181 38.460 -0.384 0.000 1.429 67 Y HN 0.587 nan 8.280 nan 0.000 0.563 68 L N -0.878 119.691 121.223 -1.090 0.000 2.640 68 L HA 0.489 4.829 4.340 -0.000 0.000 0.230 68 L C -0.367 175.691 176.870 -1.353 0.000 1.123 68 L CA 0.149 54.404 54.840 -0.974 0.000 0.900 68 L CB -0.232 41.360 42.059 -0.779 0.000 1.146 68 L HN 0.049 nan 8.230 nan 0.000 0.484 69 K N 0.824 120.548 120.400 -1.127 0.000 2.259 69 K HA 0.732 5.052 4.320 -0.000 0.000 0.249 69 K C 0.370 176.709 176.600 -0.435 0.000 0.942 69 K CA 0.031 55.894 56.287 -0.708 0.000 0.816 69 K CB 1.944 34.328 32.500 -0.193 0.000 1.155 69 K HN -0.076 nan 8.250 nan 0.000 0.428 70 A N 0.490 123.224 122.820 -0.143 0.000 2.348 70 A HA 0.231 4.551 4.320 -0.000 0.000 0.224 70 A C -0.343 177.343 177.584 0.169 0.000 1.227 70 A CA 0.410 52.556 52.037 0.181 0.000 0.885 70 A CB -0.109 19.165 19.000 0.457 0.000 0.933 70 A HN 0.645 nan 8.150 nan 0.000 0.506 71 S N -2.685 113.129 115.700 0.189 0.000 2.580 71 S HA 0.669 5.139 4.470 -0.000 0.000 0.281 71 S C -0.425 174.330 174.600 0.258 0.000 1.129 71 S CA -0.058 58.254 58.200 0.185 0.000 0.862 71 S CB 0.809 64.075 63.200 0.110 0.000 1.090 71 S HN 1.887 nan 8.310 nan 0.000 0.451 72 G N 0.135 109.026 108.800 0.152 0.000 2.343 72 G HA2 0.610 4.570 3.960 -0.000 0.000 0.289 72 G HA3 0.610 4.570 3.960 -0.000 0.000 0.289 72 G C -0.727 173.893 174.900 -0.466 0.000 1.295 72 G CA -0.208 44.789 45.100 -0.172 0.000 0.869 72 G HN 1.828 nan 8.290 nan 0.000 0.522 73 A N 0.071 122.370 122.820 -0.868 0.000 2.990 73 A HA 0.666 4.986 4.320 -0.000 0.000 0.282 73 A C -0.463 176.607 177.584 -0.856 0.000 1.688 73 A CA -0.093 51.557 52.037 -0.645 0.000 1.391 73 A CB -1.280 17.437 19.000 -0.472 0.000 1.112 73 A HN 0.864 nan 8.150 nan 0.000 0.588 74 F N 0.720 120.600 119.950 -0.118 0.000 2.577 74 F HA 0.143 4.669 4.527 -0.000 0.000 0.342 74 F C 0.687 176.382 175.800 -0.175 0.000 1.479 74 F CA -0.607 57.261 58.000 -0.220 0.000 1.110 74 F CB 0.681 39.437 39.000 -0.408 0.000 1.306 74 F HN 0.195 nan 8.300 nan 0.000 0.554 75 T N 1.298 115.845 114.554 -0.011 0.000 2.750 75 T HA 0.255 4.605 4.350 -0.000 0.000 0.277 75 T C 1.153 175.838 174.700 -0.025 0.000 0.996 75 T CA 1.640 63.726 62.100 -0.022 0.000 1.195 75 T CB 0.298 69.147 68.868 -0.032 0.000 0.963 75 T HN 0.961 nan 8.240 nan 0.000 0.516 76 G N 2.952 111.732 108.800 -0.032 0.000 2.176 76 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.232 76 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.232 76 G C 0.013 174.873 174.900 -0.065 0.000 0.986 76 G CA 0.040 45.113 45.100 -0.046 0.000 0.643 76 G HN 0.649 nan 8.290 nan 0.000 0.522 77 E N 0.296 120.451 120.200 -0.076 0.000 2.322 77 E HA 0.631 4.981 4.350 -0.000 0.000 0.257 77 E C 0.019 176.588 176.600 -0.051 0.000 1.155 77 E CA -0.609 55.733 56.400 -0.096 0.000 0.936 77 E CB 0.385 29.961 29.700 -0.207 0.000 1.130 77 E HN 0.174 nan 8.360 nan 0.000 0.465 78 N N 0.094 118.773 118.700 -0.035 0.000 2.372 78 N HA 0.243 4.982 4.740 -0.000 0.000 0.285 78 N C -1.594 173.931 175.510 0.025 0.000 1.008 78 N CA -0.303 52.739 53.050 -0.012 0.000 0.880 78 N CB 1.879 40.347 38.487 -0.032 0.000 1.239 78 N HN 0.217 nan 8.380 nan 0.000 0.484 79 S N 1.466 117.192 115.700 0.043 0.000 2.437 79 S HA 0.248 4.718 4.470 -0.000 0.000 0.305 79 S C 1.366 176.014 174.600 0.081 0.000 1.109 79 S CA -0.626 57.624 58.200 0.084 0.000 1.099 79 S CB 0.941 64.198 63.200 0.096 0.000 1.004 79 S HN 0.290 nan 8.310 nan 0.000 0.475 80 V N 4.514 124.505 119.914 0.129 0.000 2.546 80 V HA -0.146 3.974 4.120 -0.000 0.000 0.254 80 V C 1.618 177.732 176.094 0.034 0.000 1.076 80 V CA 2.207 64.548 62.300 0.068 0.000 1.087 80 V CB -0.513 31.363 31.823 0.088 0.000 0.674 80 V HN 0.812 nan 8.190 nan 0.000 0.470 81 D N -1.050 119.394 120.400 0.075 0.000 2.183 81 D HA -0.107 4.533 4.640 -0.000 0.000 0.203 81 D C 2.344 178.659 176.300 0.026 0.000 0.969 81 D CA 0.876 54.901 54.000 0.042 0.000 0.842 81 D CB -0.037 40.809 40.800 0.076 0.000 0.957 81 D HN 0.573 nan 8.370 nan 0.000 0.484 82 Q N -0.147 119.673 119.800 0.034 0.000 2.033 82 Q HA -0.023 4.317 4.340 -0.000 0.000 0.196 82 Q C 2.283 178.292 176.000 0.015 0.000 0.970 82 Q CA 0.589 56.405 55.803 0.023 0.000 0.828 82 Q CB 0.063 28.815 28.738 0.024 0.000 0.895 82 Q HN 0.244 nan 8.270 nan 0.000 0.440 83 I N 1.382 121.960 120.570 0.014 0.000 2.091 83 I HA -0.354 3.816 4.170 -0.000 0.000 0.239 83 I C 2.414 178.533 176.117 0.003 0.000 1.061 83 I CA 1.651 62.956 61.300 0.010 0.000 1.317 83 I CB -0.237 37.768 38.000 0.008 0.000 1.031 83 I HN 0.112 nan 8.210 nan 0.000 0.401 84 K N 0.099 120.492 120.400 -0.012 0.000 1.978 84 K HA -0.296 4.024 4.320 -0.000 0.000 0.214 84 K C 1.940 178.535 176.600 -0.009 0.000 1.049 84 K CA 2.279 58.552 56.287 -0.024 0.000 0.939 84 K CB -0.492 31.981 32.500 -0.044 0.000 0.721 84 K HN 0.334 nan 8.250 nan 0.000 0.441 85 D N 0.486 120.883 120.400 -0.004 0.000 2.200 85 D HA -0.194 4.446 4.640 -0.000 0.000 0.192 85 D C 1.542 177.847 176.300 0.008 0.000 1.008 85 D CA 1.920 55.922 54.000 0.002 0.000 0.872 85 D CB -0.068 40.737 40.800 0.008 0.000 0.923 85 D HN 0.130 nan 8.370 nan 0.000 0.447 86 V N -3.157 116.764 119.914 0.013 0.000 3.573 86 V HA 0.481 4.601 4.120 -0.000 0.000 0.270 86 V C 1.461 177.570 176.094 0.025 0.000 1.221 86 V CA 1.358 63.670 62.300 0.021 0.000 1.163 86 V CB -0.066 31.773 31.823 0.027 0.000 0.847 86 V HN 0.506 nan 8.190 nan 0.000 0.468 87 G N -0.149 108.662 108.800 0.018 0.000 2.697 87 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.200 87 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.200 87 G C 0.739 175.655 174.900 0.027 0.000 1.106 87 G CA -0.126 44.988 45.100 0.023 0.000 0.748 87 G HN 1.689 nan 8.290 nan 0.000 0.503 88 A N 0.537 123.377 122.820 0.033 0.000 2.583 88 A HA 0.481 4.801 4.320 -0.000 0.000 0.231 88 A C 1.251 178.853 177.584 0.030 0.000 1.065 88 A CA 1.649 53.716 52.037 0.051 0.000 0.760 88 A CB 0.224 19.250 19.000 0.043 0.000 1.001 88 A HN 0.451 nan 8.150 nan 0.000 0.509 89 K N -0.159 120.289 120.400 0.080 0.000 2.538 89 K HA 0.095 4.415 4.320 -0.000 0.000 0.215 89 K C -0.682 175.716 176.600 -0.336 0.000 1.345 89 K CA 0.287 56.532 56.287 -0.070 0.000 0.985 89 K CB 0.496 32.993 32.500 -0.004 0.000 1.116 89 K HN 0.768 nan 8.250 nan 0.000 0.582 90 W N 0.280 121.578 121.300 -0.003 0.000 2.958 90 W HA 0.589 5.249 4.660 -0.000 0.000 0.339 90 W C -0.674 175.833 176.519 -0.019 0.000 1.174 90 W CA -0.841 56.505 57.345 0.001 0.000 1.064 90 W CB 1.260 30.751 29.460 0.052 0.000 1.471 90 W HN -0.349 nan 8.180 nan 0.000 0.599 91 V N 3.067 123.122 119.914 0.235 0.000 2.851 91 V HA 0.362 4.482 4.120 -0.000 0.000 0.290 91 V C -1.066 175.105 176.094 0.129 0.000 1.330 91 V CA -0.877 61.491 62.300 0.113 0.000 0.944 91 V CB 0.971 32.810 31.823 0.026 0.000 1.090 91 V HN 0.391 nan 8.190 nan 0.000 0.436 92 I N 6.595 127.220 120.570 0.091 0.000 2.519 92 I HA 0.415 4.585 4.170 -0.000 0.000 0.287 92 I C -0.131 176.020 176.117 0.056 0.000 1.047 92 I CA -0.111 61.242 61.300 0.088 0.000 1.381 92 I CB 1.218 39.266 38.000 0.080 0.000 1.417 92 I HN 0.470 nan 8.210 nan 0.000 0.540 93 L N 3.049 124.306 121.223 0.056 0.000 2.371 93 L HA 0.458 4.797 4.340 -0.000 0.000 0.262 93 L C 0.872 177.775 176.870 0.055 0.000 1.006 93 L CA -0.669 54.186 54.840 0.025 0.000 0.818 93 L CB 1.940 43.990 42.059 -0.015 0.000 1.354 93 L HN 0.871 nan 8.230 nan 0.000 0.415 94 G N 0.361 109.196 108.800 0.057 0.000 2.233 94 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.270 94 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.270 94 G C 0.463 175.431 174.900 0.113 0.000 1.011 94 G CA 0.497 45.648 45.100 0.085 0.000 0.762 94 G HN 0.816 nan 8.290 nan 0.000 0.511 95 H N 0.871 119.962 119.070 0.036 0.000 2.983 95 H HA 0.183 4.739 4.556 -0.000 0.000 0.361 95 H C 2.039 177.399 175.328 0.053 0.000 1.145 95 H CA 1.248 57.316 56.048 0.033 0.000 1.404 95 H CB 0.817 30.601 29.762 0.037 0.000 1.356 95 H HN 0.383 nan 8.280 nan 0.000 0.612 96 S N 1.999 117.708 115.700 0.016 0.000 2.461 96 S HA -0.088 4.382 4.470 -0.000 0.000 0.228 96 S C 1.498 176.218 174.600 0.201 0.000 1.005 96 S CA 0.972 59.196 58.200 0.039 0.000 0.942 96 S CB -0.000 63.147 63.200 -0.087 0.000 0.776 96 S HN 0.699 nan 8.310 nan 0.000 0.514 97 E N 0.585 121.080 120.200 0.491 0.000 2.418 97 E HA 0.078 4.428 4.350 -0.000 0.000 0.197 97 E C 2.217 179.162 176.600 0.574 0.000 1.026 97 E CA 0.465 57.158 56.400 0.487 0.000 0.862 97 E CB 0.148 30.127 29.700 0.465 0.000 0.799 97 E HN 0.462 nan 8.360 nan 0.000 0.518 98 R N -0.452 120.316 120.500 0.446 0.000 2.167 98 R HA 0.176 4.516 4.340 -0.000 0.000 0.201 98 R C 1.957 178.456 176.300 0.330 0.000 1.024 98 R CA 0.255 56.650 56.100 0.492 0.000 1.053 98 R CB -0.031 30.433 30.300 0.274 0.000 0.987 98 R HN 0.066 nan 8.270 nan 0.000 0.493 99 R N 0.875 121.502 120.500 0.211 0.000 2.148 99 R HA -0.032 4.308 4.340 -0.000 0.000 0.227 99 R C 1.967 178.322 176.300 0.091 0.000 1.103 99 R CA 1.794 57.980 56.100 0.143 0.000 0.983 99 R CB 0.003 30.365 30.300 0.103 0.000 0.874 99 R HN 0.210 nan 8.270 nan 0.000 0.451 100 S N -1.031 114.680 115.700 0.018 0.000 2.748 100 S HA 0.050 4.520 4.470 -0.000 0.000 0.241 100 S C 1.696 176.178 174.600 -0.196 0.000 1.064 100 S CA -0.282 57.885 58.200 -0.055 0.000 0.892 100 S CB -0.474 62.628 63.200 -0.164 0.000 0.810 100 S HN 0.117 nan 8.310 nan 0.000 0.555 101 Y N 1.616 121.717 120.300 -0.331 0.000 2.181 101 Y HA 0.123 4.673 4.550 -0.000 0.000 0.288 101 Y C 1.679 176.718 175.900 -1.436 0.000 1.146 101 Y CA 0.964 58.573 58.100 -0.818 0.000 1.164 101 Y CB -0.659 37.221 38.460 -0.967 0.000 0.982 101 Y HN 0.305 nan 8.280 nan 0.000 0.515 102 F N -2.155 117.616 119.950 -0.298 0.000 2.664 102 F HA 0.211 4.738 4.527 -0.000 0.000 0.303 102 F C 0.140 175.730 175.800 -0.349 0.000 1.092 102 F CA -0.163 57.625 58.000 -0.355 0.000 1.305 102 F CB -0.850 38.133 39.000 -0.029 0.000 1.054 102 F HN 0.117 nan 8.300 nan 0.000 0.565 103 H N -0.476 118.695 119.070 0.169 0.000 2.713 103 H HA -0.190 4.366 4.556 -0.000 0.000 0.311 103 H C -0.131 175.274 175.328 0.129 0.000 1.175 103 H CA 0.132 56.241 56.048 0.103 0.000 1.143 103 H CB -1.868 27.924 29.762 0.050 0.000 1.434 103 H HN 0.448 nan 8.280 nan 0.000 0.418 104 E N 2.596 122.952 120.200 0.260 0.000 2.129 104 E HA 0.019 4.368 4.350 -0.000 0.000 0.283 104 E C 0.489 177.244 176.600 0.258 0.000 1.080 104 E CA -0.263 56.348 56.400 0.352 0.000 0.867 104 E CB 0.640 30.609 29.700 0.448 0.000 1.056 104 E HN 0.432 nan 8.360 nan 0.000 0.404 105 D N 3.007 123.537 120.400 0.216 0.000 2.377 105 D HA -0.019 4.621 4.640 -0.000 0.000 0.245 105 D C 0.160 176.563 176.300 0.172 0.000 1.196 105 D CA -0.467 53.624 54.000 0.152 0.000 0.962 105 D CB 1.124 41.980 40.800 0.093 0.000 1.127 105 D HN 0.205 nan 8.370 nan 0.000 0.471 106 D N 0.202 120.674 120.400 0.120 0.000 2.092 106 D HA -0.197 4.443 4.640 -0.000 0.000 0.193 106 D C 1.716 178.081 176.300 0.109 0.000 0.994 106 D CA 1.088 55.151 54.000 0.106 0.000 0.828 106 D CB -0.132 40.719 40.800 0.084 0.000 0.963 106 D HN 0.433 nan 8.370 nan 0.000 0.450 107 K N 0.191 120.656 120.400 0.109 0.000 2.001 107 K HA -0.175 4.145 4.320 -0.000 0.000 0.214 107 K C 2.197 178.884 176.600 0.145 0.000 1.050 107 K CA 0.779 57.127 56.287 0.101 0.000 0.934 107 K CB -0.652 31.899 32.500 0.085 0.000 0.718 107 K HN 0.056 nan 8.250 nan 0.000 0.443 108 F N 1.913 121.862 119.950 -0.001 0.000 2.025 108 F HA -0.232 4.295 4.527 -0.000 0.000 0.297 108 F C 2.249 178.031 175.800 -0.030 0.000 1.132 108 F CA 1.574 59.557 58.000 -0.029 0.000 1.191 108 F CB -0.874 38.125 39.000 -0.001 0.000 0.963 108 F HN 0.005 nan 8.300 nan 0.000 0.481 109 I N 0.494 121.139 120.570 0.124 0.000 2.290 109 I HA -0.375 3.795 4.170 -0.000 0.000 0.253 109 I C 2.461 178.565 176.117 -0.021 0.000 1.112 109 I CA 1.617 62.916 61.300 -0.002 0.000 1.377 109 I CB -0.957 37.073 38.000 0.050 0.000 1.060 109 I HN 0.265 nan 8.210 nan 0.000 0.428 110 A N -0.387 122.445 122.820 0.019 0.000 2.072 110 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 110 A C 1.825 179.392 177.584 -0.028 0.000 1.156 110 A CA 1.259 53.296 52.037 0.000 0.000 0.701 110 A CB -0.264 18.756 19.000 0.034 0.000 0.816 110 A HN 0.357 nan 8.150 nan 0.000 0.458 111 D N 0.228 120.606 120.400 -0.036 0.000 2.201 111 D HA -0.034 4.606 4.640 -0.000 0.000 0.209 111 D C 1.711 177.960 176.300 -0.085 0.000 0.961 111 D CA 0.927 54.891 54.000 -0.059 0.000 0.861 111 D CB -0.296 40.466 40.800 -0.063 0.000 0.997 111 D HN 0.420 nan 8.370 nan 0.000 0.486 112 K N 0.829 121.135 120.400 -0.157 0.000 1.987 112 K HA -0.139 4.181 4.320 -0.000 0.000 0.216 112 K C 2.155 178.720 176.600 -0.057 0.000 1.051 112 K CA 1.684 57.871 56.287 -0.167 0.000 0.942 112 K CB -0.720 31.615 32.500 -0.275 0.000 0.722 112 K HN 0.022 nan 8.250 nan 0.000 0.444 113 T N 2.336 116.835 114.554 -0.091 0.000 2.469 113 T HA -0.274 4.076 4.350 -0.000 0.000 0.254 113 T C 1.847 176.465 174.700 -0.136 0.000 1.214 113 T CA 2.619 64.647 62.100 -0.121 0.000 1.202 113 T CB -0.563 68.210 68.868 -0.157 0.000 0.864 113 T HN 0.397 nan 8.240 nan 0.000 0.408 114 K N 1.183 121.503 120.400 -0.134 0.000 2.127 114 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 114 K C 2.061 178.608 176.600 -0.088 0.000 1.047 114 K CA 1.953 58.160 56.287 -0.132 0.000 0.927 114 K CB -0.950 31.496 32.500 -0.089 0.000 0.716 114 K HN 0.451 nan 8.250 nan 0.000 0.450 115 F N 1.909 121.766 119.950 -0.156 0.000 2.075 115 F HA -0.145 4.382 4.527 -0.000 0.000 0.297 115 F C 2.412 178.129 175.800 -0.138 0.000 1.113 115 F CA 1.665 59.581 58.000 -0.141 0.000 1.218 115 F CB -0.404 38.501 39.000 -0.160 0.000 0.984 115 F HN 0.090 nan 8.300 nan 0.000 0.472 116 A N 0.598 123.202 122.820 -0.360 0.000 1.978 116 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 116 A C 2.058 179.403 177.584 -0.398 0.000 1.170 116 A CA 1.891 53.679 52.037 -0.415 0.000 0.636 116 A CB -1.166 17.742 19.000 -0.152 0.000 0.810 116 A HN 0.548 nan 8.150 nan 0.000 0.448 117 L N -0.986 120.041 121.223 -0.326 0.000 2.341 117 L HA 0.088 4.428 4.340 -0.000 0.000 0.214 117 L C 2.665 179.352 176.870 -0.305 0.000 1.115 117 L CA 0.685 55.346 54.840 -0.297 0.000 0.820 117 L CB -0.527 41.368 42.059 -0.274 0.000 0.944 117 L HN 0.393 nan 8.230 nan 0.000 0.452 118 G N -0.445 108.136 108.800 -0.366 0.000 2.421 118 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 118 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 118 G C 1.481 176.161 174.900 -0.367 0.000 1.171 118 G CA 0.317 45.214 45.100 -0.339 0.000 0.775 118 G HN 0.314 nan 8.290 nan 0.000 0.543 119 Q N 0.200 119.672 119.800 -0.546 0.000 2.436 119 Q HA 0.085 4.425 4.340 -0.000 0.000 0.209 119 Q C 1.552 177.379 176.000 -0.288 0.000 0.965 119 Q CA 0.807 56.349 55.803 -0.435 0.000 0.910 119 Q CB -0.061 28.327 28.738 -0.584 0.000 0.980 119 Q HN 0.637 nan 8.270 nan 0.000 0.491 120 G N 0.607 109.232 108.800 -0.292 0.000 2.370 120 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.268 120 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.268 120 G C -0.246 174.497 174.900 -0.261 0.000 1.122 120 G CA 0.138 45.094 45.100 -0.239 0.000 0.963 120 G HN 0.171 nan 8.290 nan 0.000 0.500 121 V N -0.502 119.229 119.914 -0.304 0.000 3.019 121 V HA 0.927 5.046 4.120 -0.000 0.000 0.317 121 V C 1.172 176.989 176.094 -0.462 0.000 1.094 121 V CA -0.108 61.995 62.300 -0.328 0.000 1.000 121 V CB 2.053 33.732 31.823 -0.240 0.000 1.060 121 V HN 0.919 nan 8.190 nan 0.000 0.443 122 G N 0.587 108.969 108.800 -0.696 0.000 2.420 122 G HA2 0.539 4.499 3.960 -0.000 0.000 0.284 122 G HA3 0.539 4.499 3.960 -0.000 0.000 0.284 122 G C -1.119 173.529 174.900 -0.419 0.000 1.177 122 G CA -0.245 44.151 45.100 -1.174 0.000 0.841 122 G HN 0.514 nan 8.290 nan 0.000 0.527 123 V N 3.283 123.097 119.914 -0.167 0.000 2.407 123 V HA 0.297 4.416 4.120 -0.000 0.000 0.291 123 V C -0.031 176.207 176.094 0.239 0.000 1.018 123 V CA -0.525 61.814 62.300 0.065 0.000 0.842 123 V CB 1.533 33.306 31.823 -0.082 0.000 0.996 123 V HN 0.643 nan 8.190 nan 0.000 0.426 124 I N 5.840 126.565 120.570 0.259 0.000 2.276 124 I HA 0.275 4.445 4.170 -0.000 0.000 0.290 124 I C 0.082 176.245 176.117 0.076 0.000 1.109 124 I CA -0.204 61.175 61.300 0.132 0.000 1.229 124 I CB 0.795 38.859 38.000 0.106 0.000 1.452 124 I HN 0.418 nan 8.210 nan 0.000 0.497 125 L N 5.893 127.150 121.223 0.055 0.000 2.418 125 L HA 0.174 4.514 4.340 -0.000 0.000 0.274 125 L C -0.455 176.442 176.870 0.046 0.000 1.135 125 L CA 0.094 54.964 54.840 0.050 0.000 0.870 125 L CB 0.437 42.540 42.059 0.073 0.000 1.154 125 L HN 0.659 nan 8.230 nan 0.000 0.462 126 C N 5.945 125.264 119.300 0.033 0.000 2.329 126 C HA 0.633 5.093 4.460 -0.000 0.000 0.329 126 C C 0.218 175.210 174.990 0.003 0.000 1.275 126 C CA -0.740 58.269 59.018 -0.014 0.000 1.726 126 C CB 0.802 28.494 27.740 -0.080 0.000 2.291 126 C HN 0.639 nan 8.230 nan 0.000 0.514 127 I N 1.686 122.259 120.570 0.004 0.000 3.042 127 I HA 0.929 5.099 4.170 -0.000 0.000 0.310 127 I C 0.421 176.542 176.117 0.007 0.000 1.117 127 I CA 0.568 61.903 61.300 0.058 0.000 1.003 127 I CB 2.226 40.314 38.000 0.146 0.000 1.228 127 I HN 0.933 nan 8.210 nan 0.000 0.443 128 G N 2.479 111.318 108.800 0.065 0.000 2.337 128 G HA2 0.504 4.463 3.960 -0.000 0.000 0.298 128 G HA3 0.504 4.463 3.960 -0.000 0.000 0.298 128 G C -2.167 172.770 174.900 0.062 0.000 1.335 128 G CA -0.653 44.425 45.100 -0.037 0.000 0.875 128 G HN 0.627 nan 8.290 nan 0.000 0.579 129 E N -0.520 119.720 120.200 0.066 0.000 2.340 129 E HA 0.660 5.010 4.350 -0.000 0.000 0.273 129 E C -0.002 176.719 176.600 0.203 0.000 0.891 129 E CA -0.452 56.041 56.400 0.155 0.000 0.757 129 E CB 1.078 30.931 29.700 0.255 0.000 1.231 129 E HN 1.123 nan 8.360 nan 0.000 0.439 130 T N -0.044 114.638 114.554 0.213 0.000 2.904 130 T HA 0.198 4.548 4.350 -0.000 0.000 0.290 130 T C 1.287 176.182 174.700 0.325 0.000 1.018 130 T CA -0.482 61.764 62.100 0.243 0.000 1.075 130 T CB 0.758 69.702 68.868 0.127 0.000 0.986 130 T HN 0.541 nan 8.240 nan 0.000 0.523 131 L N 0.681 122.088 121.223 0.306 0.000 2.189 131 L HA -0.079 4.260 4.340 -0.000 0.000 0.214 131 L C 2.581 179.443 176.870 -0.014 0.000 1.097 131 L CA 1.772 56.630 54.840 0.030 0.000 0.764 131 L CB -0.562 41.500 42.059 0.005 0.000 0.900 131 L HN 0.814 nan 8.230 nan 0.000 0.436 132 E N -0.037 120.189 120.200 0.043 0.000 2.072 132 E HA -0.189 4.161 4.350 -0.000 0.000 0.190 132 E C 1.962 178.584 176.600 0.035 0.000 0.982 132 E CA 1.439 57.855 56.400 0.027 0.000 0.803 132 E CB -0.018 29.704 29.700 0.038 0.000 0.755 132 E HN 0.735 nan 8.360 nan 0.000 0.453 133 E N 0.746 120.991 120.200 0.075 0.000 2.107 133 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 133 E C 2.057 178.699 176.600 0.069 0.000 0.982 133 E CA 0.461 56.907 56.400 0.076 0.000 0.809 133 E CB -0.278 29.478 29.700 0.093 0.000 0.756 133 E HN 0.127 nan 8.360 nan 0.000 0.459 134 K N 1.523 121.972 120.400 0.081 0.000 1.969 134 K HA -0.168 4.152 4.320 -0.000 0.000 0.223 134 K C 2.053 178.646 176.600 -0.011 0.000 1.048 134 K CA 1.656 57.967 56.287 0.040 0.000 0.983 134 K CB -0.041 32.406 32.500 -0.089 0.000 0.738 134 K HN -0.085 nan 8.250 nan 0.000 0.446 135 K N -0.093 120.276 120.400 -0.052 0.000 2.304 135 K HA -0.194 4.126 4.320 -0.000 0.000 0.204 135 K C 1.650 178.239 176.600 -0.020 0.000 1.044 135 K CA 1.439 57.697 56.287 -0.048 0.000 0.932 135 K CB -0.332 32.133 32.500 -0.057 0.000 0.735 135 K HN 0.304 nan 8.250 nan 0.000 0.468 136 A N 0.404 123.222 122.820 -0.003 0.000 2.275 136 A HA 0.368 4.688 4.320 -0.000 0.000 0.212 136 A C 1.500 179.091 177.584 0.010 0.000 1.201 136 A CA 0.930 52.970 52.037 0.005 0.000 0.843 136 A CB -0.308 18.699 19.000 0.012 0.000 0.873 136 A HN 0.411 nan 8.150 nan 0.000 0.492 137 G N 0.384 109.191 108.800 0.011 0.000 4.026 137 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.309 137 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.309 137 G C 0.429 175.348 174.900 0.032 0.000 1.411 137 G CA 0.427 45.538 45.100 0.017 0.000 1.037 137 G HN 0.569 nan 8.290 nan 0.000 0.687 138 K N 1.655 122.069 120.400 0.024 0.000 2.437 138 K HA 0.320 4.639 4.320 -0.000 0.000 0.277 138 K C 0.938 177.563 176.600 0.041 0.000 1.073 138 K CA 0.845 57.147 56.287 0.024 0.000 1.105 138 K CB 0.385 32.889 32.500 0.008 0.000 0.881 138 K HN 0.404 nan 8.250 nan 0.000 0.475 139 T N 3.229 117.818 114.554 0.058 0.000 2.990 139 T HA 0.087 4.437 4.350 -0.000 0.000 0.249 139 T C 1.300 176.027 174.700 0.046 0.000 1.039 139 T CA -0.033 62.125 62.100 0.097 0.000 1.036 139 T CB 0.278 69.231 68.868 0.142 0.000 0.994 139 T HN 0.393 nan 8.240 nan 0.000 0.489 140 L N 1.038 122.256 121.223 -0.007 0.000 2.446 140 L HA 0.105 4.445 4.340 -0.000 0.000 0.219 140 L C 1.591 178.392 176.870 -0.114 0.000 1.116 140 L CA 1.206 55.998 54.840 -0.079 0.000 0.844 140 L CB -0.506 41.513 42.059 -0.066 0.000 0.970 140 L HN 0.197 nan 8.230 nan 0.000 0.457 141 D N -0.131 120.232 120.400 -0.061 0.000 2.083 141 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 141 D C 2.258 178.517 176.300 -0.069 0.000 0.980 141 D CA 1.335 55.297 54.000 -0.063 0.000 0.851 141 D CB -0.166 40.620 40.800 -0.024 0.000 0.997 141 D HN -0.066 nan 8.370 nan 0.000 0.449 142 V N 0.467 120.371 119.914 -0.017 0.000 2.277 142 V HA -0.277 3.843 4.120 -0.000 0.000 0.255 142 V C 2.436 178.525 176.094 -0.009 0.000 1.074 142 V CA 1.530 63.836 62.300 0.009 0.000 1.058 142 V CB -0.796 31.056 31.823 0.049 0.000 0.656 142 V HN 0.103 nan 8.190 nan 0.000 0.449 143 V N -0.713 119.181 119.914 -0.033 0.000 3.041 143 V HA -0.134 3.986 4.120 -0.000 0.000 0.260 143 V C 2.240 178.219 176.094 -0.192 0.000 1.105 143 V CA 1.666 63.933 62.300 -0.055 0.000 1.125 143 V CB -0.393 31.405 31.823 -0.042 0.000 0.730 143 V HN 0.624 nan 8.190 nan 0.000 0.479 144 E N -0.552 119.466 120.200 -0.303 0.000 2.251 144 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 144 E C 2.314 178.785 176.600 -0.215 0.000 0.964 144 E CA 0.052 56.118 56.400 -0.558 0.000 0.868 144 E CB 0.079 29.401 29.700 -0.631 0.000 0.828 144 E HN 0.352 nan 8.360 nan 0.000 0.481 145 R N 0.900 121.336 120.500 -0.107 0.000 2.092 145 R HA -0.122 4.218 4.340 -0.000 0.000 0.231 145 R C 2.033 178.345 176.300 0.020 0.000 1.119 145 R CA 1.547 57.636 56.100 -0.019 0.000 0.970 145 R CB 0.151 30.446 30.300 -0.008 0.000 0.864 145 R HN 0.151 nan 8.270 nan 0.000 0.440 146 Q N -0.760 119.050 119.800 0.017 0.000 2.269 146 Q HA -0.048 4.292 4.340 -0.000 0.000 0.201 146 Q C 1.407 177.466 176.000 0.098 0.000 0.946 146 Q CA 0.549 56.387 55.803 0.058 0.000 0.877 146 Q CB 0.142 28.916 28.738 0.060 0.000 0.963 146 Q HN 0.169 nan 8.270 nan 0.000 0.472 147 L N 0.666 121.941 121.223 0.087 0.000 2.446 147 L HA 0.082 4.422 4.340 -0.000 0.000 0.219 147 L C 1.463 178.536 176.870 0.339 0.000 1.116 147 L CA 0.860 55.836 54.840 0.226 0.000 0.844 147 L CB -0.150 42.022 42.059 0.189 0.000 0.970 147 L HN 0.133 nan 8.230 nan 0.000 0.457 148 N N 0.195 119.047 118.700 0.254 0.000 2.124 148 N HA -0.060 4.680 4.740 -0.000 0.000 0.188 148 N C 1.864 177.490 175.510 0.192 0.000 1.045 148 N CA 1.446 54.648 53.050 0.253 0.000 0.846 148 N CB -0.271 38.333 38.487 0.194 0.000 1.020 148 N HN 0.305 nan 8.380 nan 0.000 0.432 149 A N 0.702 123.605 122.820 0.138 0.000 2.082 149 A HA -0.189 4.131 4.320 -0.000 0.000 0.224 149 A C 2.341 179.995 177.584 0.116 0.000 1.179 149 A CA 1.846 53.949 52.037 0.110 0.000 0.670 149 A CB -0.717 18.339 19.000 0.092 0.000 0.817 149 A HN 0.193 nan 8.150 nan 0.000 0.475 150 V N -0.979 119.035 119.914 0.167 0.000 2.575 150 V HA -0.076 4.043 4.120 -0.000 0.000 0.242 150 V C 2.301 178.509 176.094 0.190 0.000 1.045 150 V CA 1.047 63.429 62.300 0.137 0.000 1.065 150 V CB -0.526 31.394 31.823 0.161 0.000 0.717 150 V HN 0.446 nan 8.190 nan 0.000 0.467 151 L N 0.421 121.849 121.223 0.342 0.000 2.081 151 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 151 L C 2.567 179.556 176.870 0.198 0.000 1.080 151 L CA 1.836 56.894 54.840 0.364 0.000 0.754 151 L CB -1.546 40.675 42.059 0.270 0.000 0.893 151 L HN 0.366 nan 8.230 nan 0.000 0.433 152 E N -0.234 120.052 120.200 0.144 0.000 2.160 152 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 152 E C 2.111 178.753 176.600 0.070 0.000 0.991 152 E CA 1.072 57.527 56.400 0.092 0.000 0.810 152 E CB -0.130 29.616 29.700 0.076 0.000 0.742 152 E HN 0.527 nan 8.360 nan 0.000 0.466 153 E N -0.291 119.944 120.200 0.058 0.000 2.201 153 E HA 0.072 4.422 4.350 -0.000 0.000 0.193 153 E C 0.364 176.956 176.600 -0.015 0.000 0.957 153 E CA 0.214 56.624 56.400 0.017 0.000 0.858 153 E CB 0.243 29.937 29.700 -0.010 0.000 0.816 153 E HN 0.035 nan 8.360 nan 0.000 0.475 154 V N 3.652 123.543 119.914 -0.038 0.000 2.333 154 V HA 0.188 4.308 4.120 -0.000 0.000 0.274 154 V C 0.983 177.110 176.094 0.055 0.000 1.028 154 V CA -0.442 61.763 62.300 -0.159 0.000 0.851 154 V CB 1.425 32.928 31.823 -0.532 0.000 1.000 154 V HN -0.064 nan 8.190 nan 0.000 0.456 155 K N 2.030 122.469 120.400 0.065 0.000 2.054 155 K HA 0.085 4.405 4.320 -0.000 0.000 0.207 155 K C 0.679 177.443 176.600 0.273 0.000 1.031 155 K CA 0.585 56.977 56.287 0.175 0.000 0.952 155 K CB -0.064 32.487 32.500 0.085 0.000 0.775 155 K HN 0.726 nan 8.250 nan 0.000 0.447 156 D N -0.163 120.319 120.400 0.136 0.000 2.339 156 D HA -0.027 4.612 4.640 -0.000 0.000 0.256 156 D C -0.147 176.194 176.300 0.068 0.000 1.214 156 D CA -0.004 54.077 54.000 0.135 0.000 0.877 156 D CB 0.223 41.041 40.800 0.030 0.000 1.111 156 D HN 0.036 nan 8.370 nan 0.000 0.478 157 W N 2.187 123.463 121.300 -0.040 0.000 3.127 157 W HA 0.128 4.788 4.660 -0.000 0.000 0.344 157 W C 2.264 178.761 176.519 -0.037 0.000 1.151 157 W CA -0.278 57.044 57.345 -0.038 0.000 1.765 157 W CB -0.474 28.966 29.460 -0.033 0.000 1.085 157 W HN 0.425 nan 8.180 nan 0.000 0.596 158 T N 0.277 114.925 114.554 0.156 0.000 2.814 158 T HA -0.331 4.019 4.350 -0.000 0.000 0.264 158 T C 1.442 176.174 174.700 0.054 0.000 1.050 158 T CA 2.480 64.631 62.100 0.086 0.000 1.147 158 T CB -0.305 68.584 68.868 0.035 0.000 0.833 158 T HN 0.336 nan 8.240 nan 0.000 0.498 159 N N -0.792 117.906 118.700 -0.003 0.000 2.322 159 N HA 0.136 4.876 4.740 -0.000 0.000 0.181 159 N C -0.179 175.310 175.510 -0.035 0.000 1.088 159 N CA -0.193 52.810 53.050 -0.078 0.000 0.885 159 N CB 0.681 39.044 38.487 -0.205 0.000 1.013 159 N HN 0.216 nan 8.380 nan 0.000 0.472 160 V N 2.236 122.161 119.914 0.018 0.000 2.715 160 V HA 0.086 4.206 4.120 -0.000 0.000 0.299 160 V C 0.297 176.483 176.094 0.153 0.000 1.054 160 V CA -0.242 62.100 62.300 0.072 0.000 1.077 160 V CB 1.404 33.226 31.823 -0.002 0.000 0.972 160 V HN -0.037 nan 8.190 nan 0.000 0.484 161 V N 5.100 125.077 119.914 0.105 0.000 2.349 161 V HA 0.580 4.700 4.120 -0.000 0.000 0.284 161 V C -0.314 175.760 176.094 -0.034 0.000 1.014 161 V CA -0.464 61.787 62.300 -0.081 0.000 0.826 161 V CB 1.435 32.963 31.823 -0.492 0.000 1.009 161 V HN 0.535 nan 8.190 nan 0.000 0.431 162 V N 5.192 125.120 119.914 0.024 0.000 2.686 162 V HA 0.704 4.824 4.120 -0.000 0.000 0.295 162 V C 0.932 177.016 176.094 -0.017 0.000 1.055 162 V CA 0.475 62.804 62.300 0.049 0.000 1.050 162 V CB 1.187 33.072 31.823 0.103 0.000 0.984 162 V HN 1.280 nan 8.190 nan 0.000 0.482 163 A N 4.338 127.164 122.820 0.010 0.000 2.311 163 A HA 0.599 4.919 4.320 -0.000 0.000 0.306 163 A C -1.102 176.503 177.584 0.034 0.000 1.189 163 A CA -0.510 51.525 52.037 -0.003 0.000 0.791 163 A CB 0.479 19.462 19.000 -0.028 0.000 1.172 163 A HN 0.763 nan 8.150 nan 0.000 0.481 164 Y N 2.153 122.412 120.300 -0.069 0.000 2.383 164 Y HA 0.472 5.022 4.550 -0.000 0.000 0.344 164 Y C -0.155 175.699 175.900 -0.075 0.000 0.986 164 Y CA -0.432 57.650 58.100 -0.029 0.000 1.175 164 Y CB 0.689 39.190 38.460 0.067 0.000 1.152 164 Y HN 0.672 nan 8.280 nan 0.000 0.511 165 E N 8.595 128.301 120.200 -0.824 0.000 2.373 165 E HA 0.259 4.609 4.350 -0.000 0.000 0.251 165 E C -2.838 173.265 176.600 -0.829 0.000 0.923 165 E CA -2.228 53.699 56.400 -0.789 0.000 0.798 165 E CB 1.526 30.902 29.700 -0.538 0.000 1.303 165 E HN 0.464 nan 8.360 nan 0.000 0.412 166 P HA -0.009 nan 4.420 nan 0.000 0.276 166 P C 0.845 177.642 177.300 -0.838 0.000 1.253 166 P CA -0.165 62.367 63.100 -0.946 0.000 0.766 166 P CB 1.015 31.952 31.700 -1.273 0.000 0.845 167 V N 3.755 123.356 119.914 -0.521 0.000 2.720 167 V HA -0.163 3.957 4.120 -0.000 0.000 0.256 167 V C 1.601 177.597 176.094 -0.165 0.000 1.082 167 V CA 1.429 63.573 62.300 -0.260 0.000 1.101 167 V CB -1.172 30.591 31.823 -0.099 0.000 0.693 167 V HN 0.745 nan 8.190 nan 0.000 0.479 168 W N -0.044 121.239 121.300 -0.028 0.000 2.905 168 W HA 0.321 4.980 4.660 -0.000 0.000 0.251 168 W C 1.818 178.342 176.519 0.008 0.000 1.305 168 W CA 0.713 58.056 57.345 -0.002 0.000 1.465 168 W CB -0.604 28.864 29.460 0.015 0.000 1.122 168 W HN 0.286 nan 8.180 nan 0.000 0.659 169 A N 1.388 123.954 122.820 -0.422 0.000 2.140 169 A HA 0.202 4.522 4.320 -0.000 0.000 0.209 169 A C 1.097 178.590 177.584 -0.151 0.000 1.181 169 A CA -0.240 51.662 52.037 -0.225 0.000 0.824 169 A CB -0.639 18.173 19.000 -0.314 0.000 0.879 169 A HN 0.144 nan 8.150 nan 0.000 0.480 170 I N 1.535 121.983 120.570 -0.203 0.000 2.943 170 I HA 0.057 4.227 4.170 -0.000 0.000 0.296 170 I C 1.493 177.596 176.117 -0.024 0.000 1.220 170 I CA 0.977 62.211 61.300 -0.109 0.000 1.409 170 I CB -0.688 37.250 38.000 -0.103 0.000 1.374 170 I HN 0.419 nan 8.210 nan 0.000 0.545 171 G N 4.813 113.613 108.800 0.000 0.000 2.450 171 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.302 171 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.302 171 G C 0.759 175.682 174.900 0.039 0.000 0.957 171 G CA 0.911 46.026 45.100 0.025 0.000 1.005 171 G HN 0.923 nan 8.290 nan 0.000 0.514 172 T N -4.645 109.937 114.554 0.047 0.000 2.975 172 T HA 0.468 4.818 4.350 -0.000 0.000 0.257 172 T C 2.052 176.800 174.700 0.080 0.000 1.003 172 T CA 1.272 63.414 62.100 0.070 0.000 0.932 172 T CB 0.700 69.627 68.868 0.098 0.000 1.087 172 T HN 1.992 nan 8.240 nan 0.000 0.512 173 G N 1.514 110.362 108.800 0.079 0.000 2.176 173 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.253 173 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.253 173 G C 0.013 174.982 174.900 0.116 0.000 0.979 173 G CA 0.030 45.181 45.100 0.085 0.000 0.641 173 G HN 0.520 nan 8.290 nan 0.000 0.530 174 L N 1.594 122.910 121.223 0.156 0.000 2.407 174 L HA 0.635 4.975 4.340 -0.000 0.000 0.261 174 L C 1.257 178.286 176.870 0.264 0.000 1.108 174 L CA 0.324 55.302 54.840 0.230 0.000 0.995 174 L CB -0.063 42.196 42.059 0.334 0.000 1.349 174 L HN 0.447 nan 8.230 nan 0.000 0.423 175 A N 2.328 125.293 122.820 0.242 0.000 2.366 175 A HA 0.629 4.949 4.320 -0.000 0.000 0.250 175 A C 0.512 178.312 177.584 0.361 0.000 1.099 175 A CA 0.102 52.334 52.037 0.324 0.000 0.794 175 A CB 0.474 19.661 19.000 0.312 0.000 1.056 175 A HN 0.677 nan 8.150 nan 0.000 0.499 176 A N -0.092 122.969 122.820 0.402 0.000 2.306 176 A HA 0.645 4.965 4.320 -0.000 0.000 0.330 176 A C 0.611 178.278 177.584 0.138 0.000 1.146 176 A CA 0.212 52.472 52.037 0.373 0.000 0.827 176 A CB 0.105 19.377 19.000 0.454 0.000 1.178 176 A HN 1.714 nan 8.150 nan 0.000 0.490 177 T N 0.209 114.820 114.554 0.094 0.000 2.901 177 T HA 0.312 4.661 4.350 -0.000 0.000 0.301 177 T C -1.736 172.841 174.700 -0.206 0.000 1.012 177 T CA -1.041 61.015 62.100 -0.072 0.000 1.135 177 T CB 0.613 69.456 68.868 -0.042 0.000 0.936 177 T HN 0.329 nan 8.240 nan 0.000 0.539 178 P HA -0.250 nan 4.420 nan 0.000 0.220 178 P C 1.574 178.727 177.300 -0.246 0.000 1.155 178 P CA 1.492 64.197 63.100 -0.659 0.000 0.880 178 P CB 0.116 31.346 31.700 -0.783 0.000 0.790 179 E N -0.065 120.044 120.200 -0.152 0.000 2.076 179 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 179 E C 1.501 178.094 176.600 -0.013 0.000 0.979 179 E CA 1.512 57.871 56.400 -0.070 0.000 0.807 179 E CB -1.357 28.309 29.700 -0.057 0.000 0.761 179 E HN 0.395 nan 8.360 nan 0.000 0.454 180 D N 1.996 122.408 120.400 0.020 0.000 2.224 180 D HA 0.012 4.652 4.640 -0.000 0.000 0.205 180 D C 1.933 178.308 176.300 0.124 0.000 0.965 180 D CA 1.394 55.444 54.000 0.083 0.000 0.852 180 D CB -0.385 40.483 40.800 0.113 0.000 0.947 180 D HN 0.235 nan 8.370 nan 0.000 0.494 181 A N 0.778 123.666 122.820 0.113 0.000 1.865 181 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 181 A C 2.293 179.862 177.584 -0.026 0.000 1.191 181 A CA 2.277 54.395 52.037 0.135 0.000 0.623 181 A CB -1.049 18.011 19.000 0.099 0.000 0.826 181 A HN 0.333 nan 8.150 nan 0.000 0.444 182 Q N -0.337 119.433 119.800 -0.050 0.000 2.224 182 Q HA -0.171 4.169 4.340 -0.000 0.000 0.203 182 Q C 1.329 177.347 176.000 0.030 0.000 0.970 182 Q CA 1.946 57.711 55.803 -0.064 0.000 0.865 182 Q CB -0.281 28.444 28.738 -0.022 0.000 0.922 182 Q HN 0.561 nan 8.270 nan 0.000 0.445 183 D N -0.077 120.348 120.400 0.041 0.000 2.097 183 D HA -0.083 4.557 4.640 -0.000 0.000 0.197 183 D C 1.745 178.081 176.300 0.060 0.000 0.984 183 D CA 1.306 55.336 54.000 0.049 0.000 0.826 183 D CB -0.082 40.748 40.800 0.049 0.000 0.973 183 D HN 0.393 nan 8.370 nan 0.000 0.460 184 I N 0.215 120.830 120.570 0.076 0.000 2.226 184 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 184 I C 2.327 178.470 176.117 0.042 0.000 1.100 184 I CA 1.067 62.371 61.300 0.008 0.000 1.374 184 I CB -0.276 37.691 38.000 -0.054 0.000 1.057 184 I HN 0.175 nan 8.210 nan 0.000 0.413 185 H N 0.306 119.347 119.070 -0.048 0.000 2.326 185 H HA -0.116 4.440 4.556 -0.000 0.000 0.301 185 H C 2.403 177.724 175.328 -0.012 0.000 1.081 185 H CA 1.041 57.076 56.048 -0.022 0.000 1.334 185 H CB 0.061 29.850 29.762 0.045 0.000 1.385 185 H HN 0.390 nan 8.280 nan 0.000 0.504 186 A N 1.064 123.964 122.820 0.134 0.000 1.849 186 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 186 A C 2.625 180.235 177.584 0.044 0.000 1.202 186 A CA 2.102 54.180 52.037 0.069 0.000 0.629 186 A CB -1.018 18.015 19.000 0.055 0.000 0.834 186 A HN 0.359 nan 8.150 nan 0.000 0.447 187 S N -0.015 115.707 115.700 0.037 0.000 2.393 187 S HA -0.282 4.188 4.470 -0.000 0.000 0.235 187 S C 1.803 176.440 174.600 0.063 0.000 1.061 187 S CA 1.959 60.177 58.200 0.031 0.000 1.129 187 S CB -0.785 62.413 63.200 -0.004 0.000 1.011 187 S HN 0.500 nan 8.310 nan 0.000 0.436 188 I N 0.884 121.461 120.570 0.013 0.000 2.151 188 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 188 I C 2.780 178.952 176.117 0.092 0.000 1.080 188 I CA 1.670 62.996 61.300 0.043 0.000 1.339 188 I CB -0.289 37.663 38.000 -0.080 0.000 1.039 188 I HN 0.224 nan 8.210 nan 0.000 0.409 189 R N 1.260 121.769 120.500 0.015 0.000 2.092 189 R HA -0.203 4.137 4.340 -0.000 0.000 0.231 189 R C 2.387 178.666 176.300 -0.035 0.000 1.119 189 R CA 1.492 57.575 56.100 -0.028 0.000 0.970 189 R CB -0.140 30.154 30.300 -0.010 0.000 0.864 189 R HN 0.296 nan 8.270 nan 0.000 0.440 190 K N 0.114 120.523 120.400 0.014 0.000 1.985 190 K HA -0.215 4.105 4.320 -0.000 0.000 0.210 190 K C 1.819 178.407 176.600 -0.020 0.000 1.047 190 K CA 1.573 57.864 56.287 0.006 0.000 0.932 190 K CB -0.609 31.915 32.500 0.040 0.000 0.716 190 K HN 0.081 nan 8.250 nan 0.000 0.439 191 F N 2.598 122.499 119.950 -0.083 0.000 2.117 191 F HA -0.331 4.196 4.527 -0.000 0.000 0.297 191 F C 2.046 177.773 175.800 -0.121 0.000 1.185 191 F CA 2.192 60.137 58.000 -0.091 0.000 1.242 191 F CB -1.023 37.920 39.000 -0.095 0.000 0.931 191 F HN 0.079 nan 8.300 nan 0.000 0.540 192 L N -0.131 120.612 121.223 -0.800 0.000 2.197 192 L HA -0.311 4.029 4.340 -0.000 0.000 0.215 192 L C 2.665 179.217 176.870 -0.531 0.000 1.095 192 L CA 1.149 55.508 54.840 -0.802 0.000 0.764 192 L CB -1.284 40.442 42.059 -0.555 0.000 0.897 192 L HN 0.512 nan 8.230 nan 0.000 0.436 193 A N 0.250 122.864 122.820 -0.344 0.000 1.858 193 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 193 A C 2.457 179.904 177.584 -0.228 0.000 1.190 193 A CA 2.045 53.947 52.037 -0.226 0.000 0.617 193 A CB -0.795 18.122 19.000 -0.139 0.000 0.827 193 A HN 0.525 nan 8.150 nan 0.000 0.443 194 S N -1.455 114.102 115.700 -0.238 0.000 2.537 194 S HA -0.058 4.412 4.470 -0.000 0.000 0.240 194 S C 1.487 175.958 174.600 -0.216 0.000 0.981 194 S CA 1.335 59.423 58.200 -0.187 0.000 0.948 194 S CB -0.031 63.085 63.200 -0.139 0.000 0.759 194 S HN 0.515 nan 8.310 nan 0.000 0.531 195 K N 0.991 121.206 120.400 -0.307 0.000 2.537 195 K HA 0.372 4.692 4.320 -0.000 0.000 0.216 195 K C 1.833 178.275 176.600 -0.264 0.000 1.349 195 K CA 0.628 56.740 56.287 -0.291 0.000 0.841 195 K CB -0.872 31.378 32.500 -0.416 0.000 1.659 195 K HN 0.369 nan 8.250 nan 0.000 0.435 196 L N 1.257 122.256 121.223 -0.374 0.000 2.551 196 L HA 0.188 4.528 4.340 -0.000 0.000 0.228 196 L C 0.800 177.546 176.870 -0.205 0.000 1.153 196 L CA 0.453 55.096 54.840 -0.327 0.000 0.851 196 L CB -1.176 40.540 42.059 -0.571 0.000 0.959 196 L HN 0.368 nan 8.230 nan 0.000 0.451 197 G N 1.894 110.583 108.800 -0.184 0.000 2.722 197 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.686 197 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.686 197 G C 0.096 174.922 174.900 -0.123 0.000 1.282 197 G CA 0.003 45.029 45.100 -0.124 0.000 0.817 197 G HN 0.578 nan 8.290 nan 0.000 0.605 198 D N 0.293 120.637 120.400 -0.094 0.000 2.224 198 D HA -0.094 4.546 4.640 -0.000 0.000 0.205 198 D C 1.937 178.200 176.300 -0.061 0.000 0.965 198 D CA 1.432 55.384 54.000 -0.080 0.000 0.852 198 D CB 0.061 40.822 40.800 -0.065 0.000 0.947 198 D HN 0.714 nan 8.370 nan 0.000 0.494 199 K N 0.643 121.015 120.400 -0.048 0.000 2.209 199 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 199 K C 1.906 178.485 176.600 -0.036 0.000 1.048 199 K CA 1.082 57.349 56.287 -0.032 0.000 0.940 199 K CB -0.138 32.350 32.500 -0.020 0.000 0.729 199 K HN 0.222 nan 8.250 nan 0.000 0.451 200 A N 1.423 124.208 122.820 -0.059 0.000 1.840 200 A HA 0.049 4.368 4.320 -0.000 0.000 0.214 200 A C 2.386 179.921 177.584 -0.082 0.000 1.198 200 A CA 1.399 53.397 52.037 -0.064 0.000 0.608 200 A CB -0.963 17.982 19.000 -0.092 0.000 0.839 200 A HN 0.427 nan 8.150 nan 0.000 0.443 201 A N 0.249 122.990 122.820 -0.131 0.000 2.139 201 A HA -0.100 4.220 4.320 -0.000 0.000 0.221 201 A C 2.356 179.899 177.584 -0.068 0.000 1.159 201 A CA 2.291 54.250 52.037 -0.130 0.000 0.662 201 A CB -0.813 18.094 19.000 -0.154 0.000 0.796 201 A HN 1.012 nan 8.150 nan 0.000 0.463 202 S N -1.122 114.552 115.700 -0.044 0.000 2.446 202 S HA -0.006 4.463 4.470 -0.000 0.000 0.225 202 S C 1.495 176.095 174.600 0.001 0.000 1.016 202 S CA 1.110 59.299 58.200 -0.018 0.000 0.943 202 S CB -0.103 63.088 63.200 -0.014 0.000 0.786 202 S HN 0.616 nan 8.310 nan 0.000 0.508 203 E N 0.157 120.356 120.200 -0.001 0.000 2.415 203 E HA 0.335 4.685 4.350 -0.000 0.000 0.197 203 E C 0.329 176.945 176.600 0.028 0.000 1.007 203 E CA -0.303 56.110 56.400 0.021 0.000 0.890 203 E CB 0.239 29.953 29.700 0.024 0.000 0.891 203 E HN 0.433 nan 8.360 nan 0.000 0.496 204 L N 1.783 123.012 121.223 0.009 0.000 2.456 204 L HA 0.142 4.482 4.340 -0.000 0.000 0.272 204 L C -0.117 176.762 176.870 0.015 0.000 1.189 204 L CA 0.134 54.987 54.840 0.022 0.000 0.846 204 L CB 0.553 42.594 42.059 -0.029 0.000 1.111 204 L HN -0.051 nan 8.230 nan 0.000 0.475 205 R N 3.781 124.290 120.500 0.015 0.000 2.255 205 R HA 0.439 4.779 4.340 -0.000 0.000 0.326 205 R C -0.765 175.511 176.300 -0.040 0.000 0.986 205 R CA -0.309 55.785 56.100 -0.011 0.000 0.847 205 R CB 1.005 31.262 30.300 -0.073 0.000 1.111 205 R HN 0.548 nan 8.270 nan 0.000 0.452 206 I N 4.949 125.502 120.570 -0.029 0.000 2.410 206 I HA 0.374 4.544 4.170 -0.000 0.000 0.286 206 I C -1.390 174.710 176.117 -0.028 0.000 1.009 206 I CA -0.373 60.867 61.300 -0.099 0.000 1.111 206 I CB 0.863 38.737 38.000 -0.209 0.000 1.262 206 I HN 0.490 nan 8.210 nan 0.000 0.443 207 L N 6.746 127.962 121.223 -0.011 0.000 2.399 207 L HA 0.426 4.766 4.340 -0.000 0.000 0.265 207 L C -0.984 176.031 176.870 0.242 0.000 1.089 207 L CA -0.970 53.918 54.840 0.079 0.000 0.802 207 L CB 1.221 43.293 42.059 0.022 0.000 1.180 207 L HN 0.628 nan 8.230 nan 0.000 0.454 208 Y N 0.217 120.574 120.300 0.094 0.000 2.364 208 Y HA 0.685 5.235 4.550 -0.000 0.000 0.340 208 Y C -0.097 175.901 175.900 0.164 0.000 0.975 208 Y CA -0.507 57.672 58.100 0.132 0.000 1.089 208 Y CB 1.866 40.302 38.460 -0.040 0.000 1.192 208 Y HN 0.527 nan 8.280 nan 0.000 0.454 209 G N 1.652 109.951 108.800 -0.835 0.000 2.612 209 G HA2 0.549 4.509 3.960 -0.000 0.000 0.298 209 G HA3 0.549 4.509 3.960 -0.000 0.000 0.298 209 G C -0.612 173.678 174.900 -1.016 0.000 1.336 209 G CA -0.795 43.918 45.100 -0.646 0.000 0.953 209 G HN 1.450 nan 8.290 nan 0.000 0.482 210 G N -0.490 107.954 108.800 -0.593 0.000 2.328 210 G HA2 0.379 4.338 3.960 -0.000 0.000 0.244 210 G HA3 0.379 4.338 3.960 -0.000 0.000 0.244 210 G C 0.249 175.094 174.900 -0.091 0.000 1.317 210 G CA 0.253 45.115 45.100 -0.397 0.000 1.261 210 G HN 1.835 nan 8.290 nan 0.000 0.648 211 S N -2.017 113.654 115.700 -0.047 0.000 3.697 211 S HA -0.020 4.450 4.470 -0.000 0.000 0.388 211 S C 0.933 175.596 174.600 0.105 0.000 0.941 211 S CA 1.265 59.490 58.200 0.041 0.000 1.247 211 S CB -1.249 62.000 63.200 0.082 0.000 0.904 211 S HN 2.341 nan 8.310 nan 0.000 0.518 212 A N 1.931 124.774 122.820 0.039 0.000 2.289 212 A HA 0.673 4.993 4.320 -0.000 0.000 0.298 212 A C 0.175 177.697 177.584 -0.103 0.000 1.208 212 A CA -0.348 51.667 52.037 -0.036 0.000 0.845 212 A CB 0.463 19.264 19.000 -0.332 0.000 1.125 212 A HN 0.723 nan 8.150 nan 0.000 0.517 213 N N 1.292 119.951 118.700 -0.069 0.000 2.321 213 N HA 0.543 5.283 4.740 -0.000 0.000 0.290 213 N C 0.940 176.430 175.510 -0.035 0.000 1.212 213 N CA -0.138 52.893 53.050 -0.031 0.000 0.767 213 N CB 0.850 39.345 38.487 0.013 0.000 1.494 213 N HN 0.389 nan 8.380 nan 0.000 0.479 214 G N 0.657 109.453 108.800 -0.006 0.000 2.719 214 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.219 214 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.219 214 G C 1.164 176.077 174.900 0.021 0.000 1.234 214 G CA 1.743 46.847 45.100 0.007 0.000 0.788 214 G HN 0.601 nan 8.290 nan 0.000 0.619 215 S N 1.873 117.589 115.700 0.028 0.000 2.378 215 S HA -0.272 4.198 4.470 -0.000 0.000 0.229 215 S C 2.146 176.781 174.600 0.058 0.000 1.052 215 S CA 1.947 60.170 58.200 0.038 0.000 1.084 215 S CB -0.480 62.740 63.200 0.033 0.000 0.950 215 S HN 0.823 nan 8.310 nan 0.000 0.440 216 N N 1.748 120.494 118.700 0.076 0.000 2.467 216 N HA 0.201 4.941 4.740 -0.000 0.000 0.184 216 N C 1.249 176.900 175.510 0.235 0.000 1.106 216 N CA 0.943 54.071 53.050 0.131 0.000 0.892 216 N CB -0.462 38.116 38.487 0.152 0.000 0.969 216 N HN 0.321 nan 8.380 nan 0.000 0.454 217 A N 0.824 123.749 122.820 0.175 0.000 1.908 217 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 217 A C 2.187 179.981 177.584 0.350 0.000 1.181 217 A CA 2.230 54.422 52.037 0.258 0.000 0.627 217 A CB -0.968 18.079 19.000 0.078 0.000 0.818 217 A HN 0.237 nan 8.150 nan 0.000 0.445 218 V N -2.520 117.513 119.914 0.199 0.000 2.809 218 V HA -0.124 3.996 4.120 -0.000 0.000 0.256 218 V C 2.238 178.410 176.094 0.130 0.000 1.080 218 V CA 2.053 64.438 62.300 0.142 0.000 1.102 218 V CB -1.701 30.166 31.823 0.073 0.000 0.705 218 V HN 0.470 nan 8.190 nan 0.000 0.475 219 T N -0.422 114.214 114.554 0.137 0.000 3.098 219 T HA 0.015 4.365 4.350 -0.000 0.000 0.266 219 T C 1.087 175.748 174.700 -0.066 0.000 1.145 219 T CA 1.389 63.493 62.100 0.007 0.000 1.092 219 T CB -0.429 68.420 68.868 -0.032 0.000 0.908 219 T HN 0.592 nan 8.240 nan 0.000 0.526 220 F N -0.076 119.913 119.950 0.065 0.000 2.728 220 F HA 0.388 4.915 4.527 -0.000 0.000 0.314 220 F C 1.759 177.567 175.800 0.013 0.000 1.094 220 F CA -0.382 57.648 58.000 0.050 0.000 1.217 220 F CB 0.348 39.452 39.000 0.174 0.000 1.056 220 F HN -0.088 nan 8.300 nan 0.000 0.577 221 K N 0.351 120.857 120.400 0.178 0.000 2.589 221 K HA -0.189 4.131 4.320 -0.000 0.000 0.195 221 K C 0.002 176.593 176.600 -0.015 0.000 1.042 221 K CA 1.489 57.802 56.287 0.043 0.000 0.940 221 K CB -0.051 32.460 32.500 0.020 0.000 0.776 221 K HN 0.196 nan 8.250 nan 0.000 0.487 222 D N -0.295 120.113 120.400 0.013 0.000 2.567 222 D HA 0.067 4.707 4.640 -0.000 0.000 0.268 222 D C -0.830 175.474 176.300 0.007 0.000 1.448 222 D CA -0.131 53.864 54.000 -0.007 0.000 0.811 222 D CB 0.591 41.382 40.800 -0.016 0.000 1.192 222 D HN -0.038 nan 8.370 nan 0.000 0.488 223 K N 0.855 121.276 120.400 0.034 0.000 2.298 223 K HA 0.424 4.744 4.320 -0.000 0.000 0.280 223 K C 0.985 177.609 176.600 0.040 0.000 1.032 223 K CA -0.119 56.192 56.287 0.040 0.000 0.958 223 K CB 1.743 34.293 32.500 0.084 0.000 0.978 223 K HN -0.065 nan 8.250 nan 0.000 0.472 224 A N 2.818 125.659 122.820 0.035 0.000 1.968 224 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 224 A C 0.900 178.525 177.584 0.068 0.000 1.169 224 A CA 1.328 53.390 52.037 0.042 0.000 0.638 224 A CB 0.071 19.090 19.000 0.031 0.000 0.812 224 A HN 0.630 nan 8.150 nan 0.000 0.446 225 D N -0.993 119.464 120.400 0.094 0.000 2.369 225 D HA 0.172 4.812 4.640 -0.000 0.000 0.211 225 D C -0.201 176.278 176.300 0.299 0.000 1.077 225 D CA 0.278 54.383 54.000 0.175 0.000 0.842 225 D CB 0.626 41.540 40.800 0.191 0.000 0.947 225 D HN 0.114 nan 8.370 nan 0.000 0.509 226 V N 2.610 122.602 119.914 0.131 0.000 2.247 226 V HA 0.098 4.217 4.120 -0.000 0.000 0.262 226 V C 0.348 176.474 176.094 0.052 0.000 1.096 226 V CA -0.280 62.065 62.300 0.074 0.000 0.895 226 V CB 1.098 32.867 31.823 -0.090 0.000 1.141 226 V HN -0.057 nan 8.190 nan 0.000 0.478 227 D N 3.553 124.013 120.400 0.101 0.000 2.325 227 D HA 0.358 4.998 4.640 -0.000 0.000 0.225 227 D C 0.920 177.284 176.300 0.107 0.000 1.096 227 D CA 0.719 54.794 54.000 0.126 0.000 0.844 227 D CB 1.417 42.285 40.800 0.113 0.000 0.925 227 D HN 0.693 nan 8.370 nan 0.000 0.513 228 G N -0.394 108.349 108.800 -0.094 0.000 2.323 228 G HA2 0.397 4.356 3.960 -0.000 0.000 0.291 228 G HA3 0.397 4.356 3.960 -0.000 0.000 0.291 228 G C -1.823 172.688 174.900 -0.649 0.000 1.278 228 G CA -0.969 43.938 45.100 -0.322 0.000 0.860 228 G HN 0.069 nan 8.290 nan 0.000 0.504 229 F N -1.018 118.931 119.950 -0.000 0.000 2.613 229 F HA 0.684 5.211 4.527 -0.000 0.000 0.310 229 F C -0.793 175.037 175.800 0.050 0.000 1.085 229 F CA -0.903 57.110 58.000 0.021 0.000 0.945 229 F CB 2.646 41.644 39.000 -0.003 0.000 1.298 229 F HN 0.438 nan 8.300 nan 0.000 0.455 230 L N 3.952 125.342 121.223 0.278 0.000 2.401 230 L HA 0.599 4.938 4.340 -0.000 0.000 0.263 230 L C -1.338 175.589 176.870 0.096 0.000 1.004 230 L CA -0.552 54.382 54.840 0.156 0.000 0.881 230 L CB 1.174 43.279 42.059 0.077 0.000 1.219 230 L HN 0.304 nan 8.230 nan 0.000 0.441 231 V N 5.095 125.075 119.914 0.110 0.000 2.370 231 V HA 0.631 4.751 4.120 -0.000 0.000 0.279 231 V C 0.922 177.010 176.094 -0.009 0.000 1.029 231 V CA 0.172 62.496 62.300 0.041 0.000 0.870 231 V CB 0.657 32.557 31.823 0.129 0.000 0.984 231 V HN 0.797 nan 8.190 nan 0.000 0.451 232 G N 3.456 112.251 108.800 -0.008 0.000 2.618 232 G HA2 0.212 4.172 3.960 -0.000 0.000 0.222 232 G HA3 0.212 4.172 3.960 -0.000 0.000 0.222 232 G C 1.500 176.379 174.900 -0.034 0.000 1.520 232 G CA 0.592 45.694 45.100 0.002 0.000 0.930 232 G HN 0.890 nan 8.290 nan 0.000 0.547 233 G N 0.814 109.599 108.800 -0.024 0.000 2.596 233 G HA2 -0.035 3.924 3.960 -0.000 0.000 0.223 233 G HA3 -0.035 3.924 3.960 -0.000 0.000 0.223 233 G C 1.540 176.402 174.900 -0.064 0.000 1.120 233 G CA 2.009 47.088 45.100 -0.034 0.000 0.752 233 G HN 1.046 nan 8.290 nan 0.000 0.596 234 A N -0.011 122.768 122.820 -0.069 0.000 2.469 234 A HA 0.458 4.778 4.320 -0.000 0.000 0.245 234 A C 2.231 179.756 177.584 -0.098 0.000 1.221 234 A CA 1.133 53.137 52.037 -0.054 0.000 0.946 234 A CB 0.000 18.998 19.000 -0.004 0.000 1.049 234 A HN 0.651 nan 8.150 nan 0.000 0.529 235 S N -0.037 115.506 115.700 -0.260 0.000 2.507 235 S HA -0.018 4.452 4.470 -0.000 0.000 0.235 235 S C 1.615 175.826 174.600 -0.649 0.000 0.988 235 S CA 0.939 58.627 58.200 -0.854 0.000 0.944 235 S CB -0.494 62.228 63.200 -0.796 0.000 0.762 235 S HN 0.465 nan 8.310 nan 0.000 0.526 236 L N 0.555 121.540 121.223 -0.397 0.000 2.162 236 L HA 0.123 4.463 4.340 -0.000 0.000 0.205 236 L C 1.003 177.733 176.870 -0.233 0.000 1.086 236 L CA 0.652 55.253 54.840 -0.397 0.000 0.778 236 L CB -0.274 41.620 42.059 -0.276 0.000 0.928 236 L HN 0.329 nan 8.230 nan 0.000 0.446 237 K N 0.460 120.787 120.400 -0.122 0.000 2.168 237 K HA 0.157 4.477 4.320 -0.000 0.000 0.258 237 K C -1.802 174.806 176.600 0.013 0.000 1.010 237 K CA -1.697 54.561 56.287 -0.048 0.000 0.929 237 K CB -0.011 32.474 32.500 -0.026 0.000 0.998 237 K HN -0.208 nan 8.250 nan 0.000 0.479 238 P HA -0.217 nan 4.420 nan 0.000 0.221 238 P C 1.029 178.362 177.300 0.056 0.000 1.145 238 P CA 1.280 64.399 63.100 0.031 0.000 0.795 238 P CB 0.038 31.742 31.700 0.007 0.000 0.775 239 E N -1.096 119.138 120.200 0.057 0.000 2.515 239 E HA -0.173 4.177 4.350 -0.000 0.000 0.201 239 E C 1.422 178.084 176.600 0.103 0.000 1.071 239 E CA 0.165 56.599 56.400 0.057 0.000 0.880 239 E CB -0.638 29.085 29.700 0.038 0.000 0.828 239 E HN 0.114 nan 8.360 nan 0.000 0.540 240 F N 0.777 120.705 119.950 -0.037 0.000 2.259 240 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 240 F C 1.918 177.706 175.800 -0.019 0.000 1.088 240 F CA 1.103 59.081 58.000 -0.037 0.000 1.358 240 F CB -0.361 38.620 39.000 -0.031 0.000 1.040 240 F HN 0.029 nan 8.300 nan 0.000 0.505 241 V N 0.025 119.895 119.914 -0.074 0.000 2.719 241 V HA -0.149 3.971 4.120 -0.000 0.000 0.252 241 V C 1.915 177.952 176.094 -0.095 0.000 1.065 241 V CA 2.292 64.488 62.300 -0.173 0.000 1.086 241 V CB -0.553 31.221 31.823 -0.081 0.000 0.700 241 V HN 0.177 nan 8.190 nan 0.000 0.467 242 D N 0.418 120.798 120.400 -0.034 0.000 2.144 242 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 242 D C 1.997 178.307 176.300 0.018 0.000 0.984 242 D CA 1.842 55.842 54.000 -0.000 0.000 0.834 242 D CB -0.141 40.668 40.800 0.016 0.000 0.955 242 D HN 0.544 nan 8.370 nan 0.000 0.465 243 I N 1.244 121.807 120.570 -0.011 0.000 2.226 243 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 243 I C 2.534 178.751 176.117 0.167 0.000 1.100 243 I CA 0.795 62.105 61.300 0.016 0.000 1.374 243 I CB -0.236 37.711 38.000 -0.088 0.000 1.057 243 I HN 0.050 nan 8.210 nan 0.000 0.413 244 I N -1.247 119.330 120.570 0.012 0.000 2.716 244 I HA -0.114 4.056 4.170 -0.000 0.000 0.259 244 I C 1.364 177.654 176.117 0.289 0.000 1.172 244 I CA 1.577 62.931 61.300 0.090 0.000 1.478 244 I CB -0.370 37.511 38.000 -0.199 0.000 1.104 244 I HN 0.160 nan 8.210 nan 0.000 0.439 245 N N 1.031 119.806 118.700 0.125 0.000 2.370 245 N HA 0.028 4.768 4.740 -0.000 0.000 0.198 245 N C 1.048 176.602 175.510 0.073 0.000 1.156 245 N CA 0.494 53.595 53.050 0.084 0.000 0.839 245 N CB 0.252 38.755 38.487 0.026 0.000 0.989 245 N HN 0.481 nan 8.380 nan 0.000 0.468 246 S N -0.139 115.632 115.700 0.117 0.000 2.556 246 S HA 0.178 4.648 4.470 -0.000 0.000 0.216 246 S C 0.622 175.154 174.600 -0.112 0.000 0.970 246 S CA -0.310 57.919 58.200 0.047 0.000 0.912 246 S CB 0.389 63.685 63.200 0.159 0.000 0.790 246 S HN 0.086 nan 8.310 nan 0.000 0.504 247 R N 1.639 121.929 120.500 -0.349 0.000 3.333 247 R HA -0.097 4.243 4.340 -0.000 0.000 0.256 247 R C -1.219 174.652 176.300 -0.715 0.000 1.010 247 R CA 0.447 56.192 56.100 -0.592 0.000 0.680 247 R CB -2.841 27.318 30.300 -0.235 0.000 1.102 247 R HN 0.651 nan 8.270 nan 0.000 0.440 248 N N 0.000 118.041 118.700 -1.099 0.000 1.763 248 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 248 N CA 0.000 52.776 53.050 -0.457 0.000 0.885 248 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 248 N HN 0.000 nan 8.380 nan 0.000 0.667