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 3og0_1_C DATA FIRST_RESID 1 DATA SEQUENCE AVVKCKPTSP GRRHVVKVVN PELHKGKPFA PLLEKNSKSG GRNNNGRITT DATA SEQUENCE RHIGGGHKQA YRIVDFKRNK DGIPAVVERL EYDPNRSANI ALVLYKDGER DATA SEQUENCE RYILAPKGLK AGDQIQSGVD AAIKPGNTLP MRNIPVGSTV HNVEMKPGKG DATA SEQUENCE GQLARSAGTY VQIVARDGAY VTLRLRSGEM RKVEADCRAT LGEVGNAEHM DATA SEQUENCE LRVLGKAGAA RWRGVRPTVR GTAMNPVDHP HGGGEGRNFG KHPVTPWGVQ DATA SEQUENCE TKGKKTRSNK RTDKFIVRRR S 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 V N -1.531 118.377 119.914 -0.010 0.000 4.590 2 V HA 0.673 4.793 4.120 -0.000 0.000 0.180 2 V C 0.352 176.440 176.094 -0.010 0.000 1.032 2 V CA 0.297 62.592 62.300 -0.009 0.000 1.463 2 V CB -0.348 31.471 31.823 -0.006 0.000 2.093 2 V HN 1.902 nan 8.190 nan 0.000 0.413 3 V N 0.484 120.393 119.914 -0.007 0.000 3.224 3 V HA -0.093 4.027 4.120 -0.000 0.000 0.465 3 V C -0.505 175.587 176.094 -0.003 0.000 0.682 3 V CA -0.382 61.914 62.300 -0.006 0.000 2.005 3 V CB -0.909 30.910 31.823 -0.007 0.000 2.469 3 V HN 0.832 nan 8.190 nan 0.000 0.497 4 K N 2.281 122.679 120.400 -0.004 0.000 2.502 4 K HA 0.871 5.191 4.320 -0.000 0.000 0.252 4 K C -0.684 175.915 176.600 -0.001 0.000 1.043 4 K CA -0.388 55.897 56.287 -0.003 0.000 0.999 4 K CB 1.250 33.744 32.500 -0.010 0.000 1.343 4 K HN 0.706 nan 8.250 nan 0.000 0.513 5 C N 1.623 120.921 119.300 -0.004 0.000 2.381 5 C HA 0.316 4.776 4.460 -0.000 0.000 0.328 5 C C -0.541 174.441 174.990 -0.013 0.000 1.190 5 C CA -1.340 57.678 59.018 0.000 0.000 1.369 5 C CB 0.523 28.272 27.740 0.016 0.000 2.029 5 C HN 0.599 nan 8.230 nan 0.000 0.448 6 K N 2.742 123.136 120.400 -0.011 0.000 2.511 6 K HA 0.034 4.354 4.320 -0.000 0.000 0.280 6 K C -2.219 174.371 176.600 -0.018 0.000 1.008 6 K CA -0.250 56.027 56.287 -0.016 0.000 1.050 6 K CB 0.272 32.767 32.500 -0.010 0.000 0.889 6 K HN 0.379 nan 8.250 nan 0.000 0.484 7 P HA -0.003 nan 4.420 nan 0.000 0.238 7 P C 0.120 177.411 177.300 -0.015 0.000 1.714 7 P CA 0.209 63.289 63.100 -0.033 0.000 0.908 7 P CB -0.481 31.187 31.700 -0.053 0.000 1.893 8 T N -1.966 112.586 114.554 -0.004 0.000 3.418 8 T HA 0.357 4.706 4.350 -0.000 0.000 0.239 8 T C 0.051 174.758 174.700 0.011 0.000 0.905 8 T CA -0.215 61.887 62.100 0.003 0.000 0.929 8 T CB -1.261 67.611 68.868 0.007 0.000 1.121 8 T HN 0.249 nan 8.240 nan 0.000 0.608 9 S N -0.754 114.951 115.700 0.009 0.000 3.028 9 S HA 0.141 4.611 4.470 -0.000 0.000 0.242 9 S C -3.533 171.079 174.600 0.021 0.000 0.628 9 S CA -1.429 56.781 58.200 0.017 0.000 0.803 9 S CB -0.688 62.527 63.200 0.026 0.000 1.006 9 S HN 0.198 nan 8.310 nan 0.000 0.611 10 P HA 0.391 nan 4.420 nan 0.000 0.264 10 P C 1.273 178.596 177.300 0.039 0.000 1.183 10 P CA 1.755 64.877 63.100 0.037 0.000 0.763 10 P CB -0.026 31.692 31.700 0.030 0.000 0.807 11 G N 2.499 111.332 108.800 0.055 0.000 2.141 11 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.231 11 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.231 11 G C 0.949 175.878 174.900 0.048 0.000 0.984 11 G CA -0.137 44.983 45.100 0.034 0.000 0.660 11 G HN 0.562 nan 8.290 nan 0.000 0.525 12 R N -0.769 119.764 120.500 0.055 0.000 2.716 12 R HA 0.207 4.547 4.340 -0.000 0.000 0.186 12 R C 2.241 178.552 176.300 0.017 0.000 0.830 12 R CA 0.645 56.772 56.100 0.045 0.000 1.059 12 R CB -0.446 29.876 30.300 0.037 0.000 1.531 12 R HN 0.374 nan 8.270 nan 0.000 0.633 13 R N 0.574 121.063 120.500 -0.019 0.000 2.228 13 R HA -0.217 4.123 4.340 -0.000 0.000 0.264 13 R C 1.271 177.420 176.300 -0.252 0.000 1.179 13 R CA 2.135 58.148 56.100 -0.145 0.000 0.998 13 R CB -0.297 29.881 30.300 -0.203 0.000 0.885 13 R HN 0.355 nan 8.270 nan 0.000 0.466 14 H N -0.827 118.238 119.070 -0.008 0.000 2.422 14 H HA 0.172 4.728 4.556 -0.000 0.000 0.303 14 H C 0.439 175.761 175.328 -0.010 0.000 1.033 14 H CA 0.459 56.500 56.048 -0.012 0.000 1.335 14 H CB -0.110 29.640 29.762 -0.019 0.000 1.458 14 H HN -0.034 nan 8.280 nan 0.000 0.556 15 V N 2.998 122.983 119.914 0.117 0.000 2.963 15 V HA -0.182 3.938 4.120 -0.000 0.000 0.282 15 V C 0.237 176.359 176.094 0.046 0.000 1.426 15 V CA 0.782 63.122 62.300 0.067 0.000 1.447 15 V CB -0.144 31.720 31.823 0.068 0.000 0.849 15 V HN 0.064 nan 8.190 nan 0.000 0.500 16 V N 6.336 126.269 119.914 0.032 0.000 2.380 16 V HA 0.391 4.511 4.120 -0.000 0.000 0.286 16 V C 0.119 176.217 176.094 0.007 0.000 1.015 16 V CA -0.787 61.522 62.300 0.015 0.000 0.834 16 V CB 1.541 33.368 31.823 0.007 0.000 1.009 16 V HN 0.785 nan 8.190 nan 0.000 0.428 17 K N 3.206 123.612 120.400 0.009 0.000 2.185 17 K HA 0.572 4.892 4.320 -0.000 0.000 0.269 17 K C -0.920 175.672 176.600 -0.014 0.000 0.987 17 K CA -0.384 55.904 56.287 0.002 0.000 0.865 17 K CB 2.046 34.555 32.500 0.015 0.000 1.090 17 K HN 0.476 nan 8.250 nan 0.000 0.450 18 V N 4.552 124.449 119.914 -0.028 0.000 2.481 18 V HA 0.353 4.473 4.120 -0.000 0.000 0.286 18 V C -0.690 175.377 176.094 -0.044 0.000 1.042 18 V CA -0.405 61.876 62.300 -0.031 0.000 0.928 18 V CB 1.544 33.349 31.823 -0.029 0.000 0.986 18 V HN 0.438 nan 8.190 nan 0.000 0.462 19 V N 7.147 127.040 119.914 -0.035 0.000 2.271 19 V HA 0.303 4.423 4.120 -0.000 0.000 0.259 19 V C 0.469 176.542 176.094 -0.035 0.000 1.030 19 V CA -0.548 61.728 62.300 -0.039 0.000 0.957 19 V CB 0.110 31.915 31.823 -0.029 0.000 1.186 19 V HN 0.944 nan 8.190 nan 0.000 0.471 20 N N 5.476 124.150 118.700 -0.043 0.000 2.411 20 N HA 0.043 4.783 4.740 -0.000 0.000 0.282 20 N C -1.491 174.004 175.510 -0.025 0.000 1.322 20 N CA -0.603 52.429 53.050 -0.030 0.000 0.943 20 N CB 1.120 39.588 38.487 -0.031 0.000 1.266 20 N HN 0.444 nan 8.380 nan 0.000 0.486 21 P HA -0.016 nan 4.420 nan 0.000 0.245 21 P C 0.696 177.985 177.300 -0.019 0.000 1.203 21 P CA 0.630 63.717 63.100 -0.022 0.000 0.792 21 P CB 0.396 32.083 31.700 -0.022 0.000 0.997 22 E N -0.628 119.566 120.200 -0.010 0.000 2.347 22 E HA -0.033 4.317 4.350 -0.000 0.000 0.196 22 E C 0.542 177.148 176.600 0.009 0.000 1.008 22 E CA -0.009 56.389 56.400 -0.004 0.000 0.852 22 E CB -0.130 29.570 29.700 -0.000 0.000 0.783 22 E HN 0.037 nan 8.360 nan 0.000 0.505 23 L N 0.750 121.982 121.223 0.015 0.000 2.461 23 L HA 0.003 4.343 4.340 -0.000 0.000 0.259 23 L C 1.038 177.944 176.870 0.060 0.000 1.248 23 L CA 0.778 55.647 54.840 0.048 0.000 0.823 23 L CB 0.012 42.099 42.059 0.047 0.000 1.111 23 L HN 0.183 nan 8.230 nan 0.000 0.516 24 H N 0.282 119.361 119.070 0.016 0.000 2.523 24 H HA 0.278 4.834 4.556 -0.000 0.000 0.317 24 H C 0.124 175.465 175.328 0.022 0.000 1.511 24 H CA -0.387 55.672 56.048 0.018 0.000 1.499 24 H CB 1.500 31.277 29.762 0.024 0.000 1.742 24 H HN 0.369 nan 8.280 nan 0.000 0.750 25 K N 0.229 120.695 120.400 0.110 0.000 2.313 25 K HA 0.175 4.495 4.320 -0.000 0.000 0.215 25 K C 1.164 177.894 176.600 0.217 0.000 1.109 25 K CA 0.319 56.668 56.287 0.103 0.000 0.895 25 K CB -0.494 31.983 32.500 -0.039 0.000 1.234 25 K HN 0.633 nan 8.250 nan 0.000 0.463 26 G N 2.107 111.104 108.800 0.330 0.000 2.647 26 G HA2 0.036 3.996 3.960 -0.000 0.000 0.271 26 G HA3 0.036 3.996 3.960 -0.000 0.000 0.271 26 G C -0.440 174.545 174.900 0.141 0.000 1.300 26 G CA -0.348 44.869 45.100 0.196 0.000 0.997 26 G HN 0.101 nan 8.290 nan 0.000 0.533 27 K N 1.409 121.868 120.400 0.097 0.000 2.527 27 K HA 0.039 4.359 4.320 -0.000 0.000 0.278 27 K C -1.022 175.634 176.600 0.093 0.000 0.981 27 K CA -0.718 55.618 56.287 0.081 0.000 1.009 27 K CB 0.653 33.190 32.500 0.061 0.000 0.895 27 K HN 0.314 nan 8.250 nan 0.000 0.493 28 P HA -0.150 nan 4.420 nan 0.000 0.203 28 P C -0.255 177.222 177.300 0.294 0.000 0.968 28 P CA 1.181 64.389 63.100 0.179 0.000 0.904 28 P CB 0.157 31.977 31.700 0.200 0.000 0.646 29 F N -1.999 117.977 119.950 0.044 0.000 2.991 29 F HA 0.524 5.051 4.527 -0.000 0.000 0.355 29 F C 0.944 176.725 175.800 -0.032 0.000 1.262 29 F CA -0.838 57.138 58.000 -0.040 0.000 1.127 29 F CB 0.703 39.611 39.000 -0.153 0.000 1.447 29 F HN 0.167 nan 8.300 nan 0.000 0.584 30 A N 5.333 128.002 122.820 -0.252 0.000 1.927 30 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 30 A C -0.791 176.672 177.584 -0.202 0.000 1.185 30 A CA 1.940 53.858 52.037 -0.198 0.000 0.639 30 A CB -1.652 17.217 19.000 -0.218 0.000 0.820 30 A HN 0.586 nan 8.150 nan 0.000 0.451 31 P HA 0.012 nan 4.420 nan 0.000 0.242 31 P C 0.178 177.448 177.300 -0.051 0.000 1.198 31 P CA 0.912 63.883 63.100 -0.216 0.000 0.756 31 P CB -0.102 31.417 31.700 -0.302 0.000 0.911 32 L N -2.750 118.469 121.223 -0.007 0.000 3.524 32 L HA 0.260 4.600 4.340 -0.000 0.000 0.337 32 L C 0.280 177.206 176.870 0.093 0.000 1.330 32 L CA -0.075 54.791 54.840 0.044 0.000 0.966 32 L CB 0.365 42.415 42.059 -0.015 0.000 1.395 32 L HN -0.089 nan 8.230 nan 0.000 0.616 33 L N 0.111 121.377 121.223 0.071 0.000 2.464 33 L HA 0.680 5.020 4.340 -0.000 0.000 0.264 33 L C -0.002 176.932 176.870 0.106 0.000 1.062 33 L CA -0.393 54.501 54.840 0.091 0.000 0.935 33 L CB 1.875 43.973 42.059 0.065 0.000 1.603 33 L HN 0.196 nan 8.230 nan 0.000 0.528 34 E N -1.632 118.637 120.200 0.115 0.000 2.050 34 E HA 0.094 4.444 4.350 -0.000 0.000 0.243 34 E C -0.628 176.027 176.600 0.092 0.000 1.580 34 E CA -0.737 55.723 56.400 0.100 0.000 0.976 34 E CB 0.914 30.685 29.700 0.118 0.000 1.509 34 E HN 0.163 nan 8.360 nan 0.000 0.520 35 K N 0.230 120.669 120.400 0.066 0.000 1.965 35 K HA -0.084 4.236 4.320 -0.000 0.000 0.214 35 K C 0.959 177.594 176.600 0.058 0.000 1.042 35 K CA 2.184 58.501 56.287 0.049 0.000 0.950 35 K CB -0.730 31.786 32.500 0.028 0.000 0.733 35 K HN 0.617 nan 8.250 nan 0.000 0.441 36 N N -0.739 117.988 118.700 0.044 0.000 3.794 36 N HA -0.270 4.470 4.740 -0.000 0.000 0.224 36 N C -0.959 174.568 175.510 0.030 0.000 0.354 36 N CA 2.438 55.513 53.050 0.041 0.000 2.448 36 N CB -1.327 37.217 38.487 0.094 0.000 1.499 36 N HN 0.408 nan 8.380 nan 0.000 0.344 37 S N 0.369 116.094 115.700 0.043 0.000 3.153 37 S HA -0.170 4.300 4.470 -0.000 0.000 0.856 37 S C -0.131 174.489 174.600 0.033 0.000 1.042 37 S CA 1.097 59.318 58.200 0.034 0.000 1.234 37 S CB -0.346 62.867 63.200 0.023 0.000 0.879 37 S HN 0.584 nan 8.310 nan 0.000 0.260 38 K N 2.667 123.091 120.400 0.040 0.000 2.274 38 K HA 0.128 4.448 4.320 -0.000 0.000 0.255 38 K C 1.675 178.293 176.600 0.030 0.000 1.005 38 K CA 0.661 56.973 56.287 0.042 0.000 0.864 38 K CB 0.023 32.552 32.500 0.048 0.000 1.013 38 K HN 1.121 nan 8.250 nan 0.000 0.519 39 S N -2.231 113.488 115.700 0.031 0.000 2.684 39 S HA 0.128 4.598 4.470 -0.000 0.000 0.268 39 S C 1.105 175.719 174.600 0.023 0.000 1.075 39 S CA 0.451 58.664 58.200 0.022 0.000 1.184 39 S CB 0.374 63.584 63.200 0.017 0.000 1.129 39 S HN 0.857 nan 8.310 nan 0.000 0.630 40 G N 1.749 110.568 108.800 0.031 0.000 2.233 40 G HA2 0.040 4.000 3.960 -0.000 0.000 0.270 40 G HA3 0.040 4.000 3.960 -0.000 0.000 0.270 40 G C 1.247 176.161 174.900 0.023 0.000 1.011 40 G CA 0.504 45.622 45.100 0.031 0.000 0.762 40 G HN 1.981 nan 8.290 nan 0.000 0.511 41 G N -1.716 107.098 108.800 0.023 0.000 2.273 41 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.280 41 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.280 41 G C 0.229 175.134 174.900 0.010 0.000 1.047 41 G CA 1.067 46.177 45.100 0.017 0.000 0.869 41 G HN 1.009 nan 8.290 nan 0.000 0.502 42 R N -0.110 120.396 120.500 0.010 0.000 2.393 42 R HA 0.476 4.816 4.340 -0.000 0.000 0.310 42 R C 0.911 177.213 176.300 0.004 0.000 0.968 42 R CA -0.482 55.622 56.100 0.007 0.000 0.867 42 R CB 0.586 30.891 30.300 0.009 0.000 1.124 42 R HN 0.455 nan 8.270 nan 0.000 0.450 43 N N 0.679 119.381 118.700 0.003 0.000 2.250 43 N HA -0.078 4.662 4.740 -0.000 0.000 0.256 43 N C 0.250 175.760 175.510 -0.000 0.000 1.302 43 N CA -0.297 52.752 53.050 -0.001 0.000 0.894 43 N CB 0.499 38.986 38.487 -0.001 0.000 1.067 43 N HN 0.497 nan 8.380 nan 0.000 0.487 44 N N 0.543 119.241 118.700 -0.002 0.000 2.258 44 N HA -0.061 4.679 4.740 -0.000 0.000 0.183 44 N C 0.773 176.283 175.510 0.000 0.000 1.029 44 N CA 0.857 53.906 53.050 -0.002 0.000 0.857 44 N CB -0.999 37.486 38.487 -0.004 0.000 1.008 44 N HN 0.463 nan 8.380 nan 0.000 0.433 45 N N 0.803 119.503 118.700 0.000 0.000 2.659 45 N HA -0.064 4.676 4.740 -0.000 0.000 0.194 45 N C 1.369 176.882 175.510 0.005 0.000 1.140 45 N CA 1.077 54.129 53.050 0.003 0.000 0.936 45 N CB -0.512 37.977 38.487 0.003 0.000 0.970 45 N HN 0.511 nan 8.380 nan 0.000 0.449 46 G N 0.019 108.822 108.800 0.005 0.000 2.412 46 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.252 46 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.252 46 G C 0.368 175.273 174.900 0.009 0.000 1.038 46 G CA 0.470 45.574 45.100 0.007 0.000 0.628 46 G HN 0.425 nan 8.290 nan 0.000 0.531 47 R N 0.330 120.837 120.500 0.012 0.000 2.570 47 R HA 0.401 4.741 4.340 -0.000 0.000 0.277 47 R C 0.692 177.004 176.300 0.020 0.000 1.039 47 R CA -0.201 55.910 56.100 0.018 0.000 1.065 47 R CB 0.417 30.731 30.300 0.023 0.000 0.964 47 R HN 0.370 nan 8.270 nan 0.000 0.428 48 I N 2.935 123.521 120.570 0.026 0.000 2.517 48 I HA -0.091 4.079 4.170 -0.000 0.000 0.285 48 I C 1.716 177.852 176.117 0.032 0.000 1.106 48 I CA 0.240 61.554 61.300 0.023 0.000 1.402 48 I CB 1.214 39.224 38.000 0.017 0.000 1.399 48 I HN 0.822 nan 8.210 nan 0.000 0.535 49 T N 0.674 115.236 114.554 0.013 0.000 2.818 49 T HA 0.003 4.353 4.350 -0.000 0.000 0.246 49 T C 0.844 175.546 174.700 0.004 0.000 1.036 49 T CA 0.563 62.663 62.100 0.000 0.000 1.160 49 T CB -0.170 68.690 68.868 -0.014 0.000 0.869 49 T HN 0.633 nan 8.240 nan 0.000 0.419 50 T N 0.514 115.069 114.554 0.003 0.000 2.823 50 T HA 0.753 5.103 4.350 -0.000 0.000 0.279 50 T C -0.380 174.300 174.700 -0.034 0.000 0.998 50 T CA -1.083 61.020 62.100 0.004 0.000 0.994 50 T CB 2.333 71.213 68.868 0.020 0.000 0.960 50 T HN 0.135 nan 8.240 nan 0.000 0.448 51 R N 0.623 121.052 120.500 -0.119 0.000 2.584 51 R HA 0.475 4.815 4.340 -0.000 0.000 0.253 51 R C 0.310 176.435 176.300 -0.291 0.000 1.251 51 R CA -0.467 55.418 56.100 -0.359 0.000 1.129 51 R CB -0.334 29.471 30.300 -0.825 0.000 1.239 51 R HN 1.018 nan 8.270 nan 0.000 0.595 52 H N -2.275 116.828 119.070 0.054 0.000 2.690 52 H HA -0.199 4.357 4.556 -0.000 0.000 0.309 52 H C -0.701 174.655 175.328 0.047 0.000 1.138 52 H CA 0.510 56.586 56.048 0.046 0.000 1.142 52 H CB -1.597 28.192 29.762 0.045 0.000 1.410 52 H HN 0.219 nan 8.280 nan 0.000 0.409 53 I N 0.059 120.683 120.570 0.091 0.000 2.478 53 I HA 0.690 4.860 4.170 -0.000 0.000 0.287 53 I C 0.127 176.283 176.117 0.066 0.000 1.042 53 I CA 0.591 61.940 61.300 0.082 0.000 1.067 53 I CB 1.811 39.851 38.000 0.067 0.000 1.233 53 I HN 0.421 nan 8.210 nan 0.000 0.431 54 G N 4.328 113.173 108.800 0.076 0.000 2.158 54 G HA2 0.638 4.598 3.960 -0.000 0.000 0.238 54 G HA3 0.638 4.598 3.960 -0.000 0.000 0.238 54 G C -0.625 174.324 174.900 0.081 0.000 1.723 54 G CA 0.107 45.248 45.100 0.068 0.000 0.911 54 G HN 1.746 nan 8.290 nan 0.000 0.741 55 G N -0.233 108.618 108.800 0.084 0.000 2.343 55 G HA2 0.622 4.582 3.960 -0.000 0.000 0.562 55 G HA3 0.622 4.582 3.960 -0.000 0.000 0.562 55 G C 1.046 176.024 174.900 0.130 0.000 1.269 55 G CA 1.370 46.530 45.100 0.100 0.000 1.011 55 G HN 2.957 nan 8.290 nan 0.000 0.498 56 G N -0.941 107.960 108.800 0.168 0.000 3.226 56 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.270 56 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.270 56 G C 0.124 175.174 174.900 0.250 0.000 1.592 56 G CA 1.062 46.309 45.100 0.245 0.000 1.055 56 G HN 1.824 nan 8.290 nan 0.000 0.582 57 H N 0.559 119.676 119.070 0.078 0.000 2.961 57 H HA 0.372 4.928 4.556 -0.000 0.000 0.371 57 H C 0.923 176.281 175.328 0.050 0.000 1.190 57 H CA -0.268 55.811 56.048 0.053 0.000 1.138 57 H CB 1.939 31.726 29.762 0.043 0.000 1.816 57 H HN 0.429 nan 8.280 nan 0.000 0.551 58 K N 0.960 121.402 120.400 0.071 0.000 2.032 58 K HA -0.114 4.205 4.320 -0.000 0.000 0.209 58 K C -0.186 176.476 176.600 0.103 0.000 1.048 58 K CA 1.078 57.403 56.287 0.064 0.000 0.927 58 K CB 0.056 32.574 32.500 0.030 0.000 0.712 58 K HN 0.551 nan 8.250 nan 0.000 0.441 59 Q N -1.035 118.847 119.800 0.137 0.000 3.021 59 Q HA -0.141 4.199 4.340 -0.000 0.000 0.089 59 Q C -1.372 174.685 176.000 0.095 0.000 1.598 59 Q CA 0.106 55.975 55.803 0.110 0.000 0.366 59 Q CB -0.575 28.226 28.738 0.105 0.000 0.605 59 Q HN 0.530 nan 8.270 nan 0.000 0.321 60 A N 4.029 126.896 122.820 0.078 0.000 2.280 60 A HA 0.461 4.781 4.320 -0.000 0.000 0.320 60 A C -0.859 176.782 177.584 0.095 0.000 1.366 60 A CA -0.368 51.721 52.037 0.088 0.000 0.938 60 A CB 0.303 19.344 19.000 0.068 0.000 1.157 60 A HN 0.556 nan 8.150 nan 0.000 0.536 61 Y N 2.752 123.063 120.300 0.019 0.000 2.712 61 Y HA 0.239 4.789 4.550 -0.000 0.000 0.333 61 Y C 0.566 176.486 175.900 0.034 0.000 1.225 61 Y CA 0.842 58.951 58.100 0.015 0.000 1.499 61 Y CB 0.396 38.872 38.460 0.026 0.000 1.288 61 Y HN 0.730 nan 8.280 nan 0.000 0.575 62 R N 4.534 124.618 120.500 -0.693 0.000 2.782 62 R HA 0.294 4.634 4.340 -0.000 0.000 0.258 62 R C 0.635 176.600 176.300 -0.558 0.000 1.055 62 R CA -0.614 55.249 56.100 -0.395 0.000 1.065 62 R CB 0.349 30.451 30.300 -0.330 0.000 1.172 62 R HN 0.630 nan 8.270 nan 0.000 0.510 63 I N 0.216 120.763 120.570 -0.037 0.000 2.094 63 I HA -0.083 4.087 4.170 -0.000 0.000 0.234 63 I C 0.224 176.277 176.117 -0.106 0.000 1.063 63 I CA 0.986 62.293 61.300 0.011 0.000 1.328 63 I CB -0.524 37.521 38.000 0.075 0.000 1.058 63 I HN 0.314 nan 8.210 nan 0.000 0.400 64 V N 2.752 122.596 119.914 -0.118 0.000 3.765 64 V HA -0.188 3.932 4.120 -0.000 0.000 0.447 64 V C -0.083 175.754 176.094 -0.428 0.000 0.680 64 V CA -0.019 62.046 62.300 -0.392 0.000 1.894 64 V CB -1.503 29.883 31.823 -0.728 0.000 2.321 64 V HN 0.649 nan 8.190 nan 0.000 0.492 65 D N 4.508 124.772 120.400 -0.228 0.000 2.367 65 D HA 0.261 4.901 4.640 -0.000 0.000 0.255 65 D C 0.649 176.856 176.300 -0.155 0.000 1.300 65 D CA 0.173 54.101 54.000 -0.120 0.000 0.959 65 D CB 0.141 40.932 40.800 -0.015 0.000 1.064 65 D HN 0.387 nan 8.370 nan 0.000 0.509 66 F N 2.591 122.559 119.950 0.031 0.000 2.037 66 F HA -0.037 4.490 4.527 -0.000 0.000 0.291 66 F C 1.515 177.318 175.800 0.005 0.000 1.137 66 F CA 0.507 58.514 58.000 0.011 0.000 1.178 66 F CB -0.164 38.849 39.000 0.021 0.000 0.995 66 F HN 0.236 nan 8.300 nan 0.000 0.472 67 K N 2.236 122.768 120.400 0.221 0.000 2.294 67 K HA 0.174 4.494 4.320 -0.000 0.000 0.288 67 K C -0.591 176.056 176.600 0.078 0.000 1.072 67 K CA -0.057 56.300 56.287 0.117 0.000 0.960 67 K CB 0.177 32.731 32.500 0.090 0.000 1.043 67 K HN 0.142 nan 8.250 nan 0.000 0.455 68 R N 3.893 124.430 120.500 0.063 0.000 2.608 68 R HA 0.080 4.420 4.340 -0.000 0.000 0.277 68 R C -0.047 176.276 176.300 0.039 0.000 1.341 68 R CA -0.253 55.880 56.100 0.055 0.000 1.199 68 R CB 0.011 30.344 30.300 0.054 0.000 1.156 68 R HN 0.711 nan 8.270 nan 0.000 0.558 69 N N 1.825 120.538 118.700 0.022 0.000 2.254 69 N HA -0.063 4.677 4.740 -0.000 0.000 0.252 69 N C 0.439 175.923 175.510 -0.044 0.000 1.311 69 N CA -0.073 52.972 53.050 -0.007 0.000 0.931 69 N CB -0.073 38.405 38.487 -0.015 0.000 1.088 69 N HN 0.151 nan 8.380 nan 0.000 0.421 70 K N 0.767 121.107 120.400 -0.099 0.000 3.071 70 K HA -0.180 4.140 4.320 -0.000 0.000 0.262 70 K C -1.235 175.261 176.600 -0.174 0.000 0.977 70 K CA 0.470 56.628 56.287 -0.215 0.000 0.721 70 K CB -1.369 30.883 32.500 -0.412 0.000 1.293 70 K HN 0.423 nan 8.250 nan 0.000 0.475 71 D N -0.756 119.593 120.400 -0.084 0.000 2.312 71 D HA 0.282 4.922 4.640 -0.000 0.000 0.244 71 D C 1.336 177.611 176.300 -0.041 0.000 1.328 71 D CA 1.036 55.012 54.000 -0.040 0.000 0.965 71 D CB 0.070 40.857 40.800 -0.020 0.000 1.140 71 D HN 0.300 nan 8.370 nan 0.000 0.523 72 G N -0.622 108.171 108.800 -0.012 0.000 2.449 72 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.304 72 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.304 72 G C -0.318 174.578 174.900 -0.007 0.000 0.962 72 G CA 0.183 45.280 45.100 -0.006 0.000 0.943 72 G HN 0.250 nan 8.290 nan 0.000 0.514 73 I N 0.859 121.432 120.570 0.004 0.000 2.500 73 I HA 0.300 4.470 4.170 -0.000 0.000 0.286 73 I C -2.150 174.050 176.117 0.139 0.000 1.063 73 I CA -3.252 58.062 61.300 0.024 0.000 1.062 73 I CB 1.906 39.851 38.000 -0.091 0.000 1.223 73 I HN -0.144 nan 8.210 nan 0.000 0.435 74 P HA 0.249 nan 4.420 nan 0.000 0.267 74 P C -0.764 176.646 177.300 0.183 0.000 1.200 74 P CA -0.109 63.062 63.100 0.118 0.000 0.772 74 P CB 1.235 32.974 31.700 0.065 0.000 0.855 75 A N 2.263 125.124 122.820 0.069 0.000 2.488 75 A HA 0.544 4.864 4.320 -0.000 0.000 0.295 75 A C -0.750 176.751 177.584 -0.140 0.000 1.045 75 A CA -0.628 51.339 52.037 -0.118 0.000 0.703 75 A CB 1.555 20.242 19.000 -0.522 0.000 1.271 75 A HN 0.369 nan 8.150 nan 0.000 0.400 76 V N 1.762 121.589 119.914 -0.145 0.000 2.350 76 V HA 0.729 4.849 4.120 -0.000 0.000 0.285 76 V C 0.356 176.376 176.094 -0.123 0.000 1.014 76 V CA -0.561 61.678 62.300 -0.102 0.000 0.831 76 V CB 0.529 32.316 31.823 -0.060 0.000 1.000 76 V HN 1.679 nan 8.190 nan 0.000 0.433 77 V N 2.114 121.964 119.914 -0.107 0.000 2.814 77 V HA 0.260 4.380 4.120 -0.000 0.000 0.307 77 V C 0.910 176.954 176.094 -0.082 0.000 1.089 77 V CA 0.553 62.793 62.300 -0.100 0.000 1.212 77 V CB 0.156 31.941 31.823 -0.064 0.000 0.912 77 V HN 1.018 nan 8.190 nan 0.000 0.497 78 E N 3.187 123.332 120.200 -0.092 0.000 2.228 78 E HA 0.204 4.554 4.350 -0.000 0.000 0.197 78 E C 0.830 177.409 176.600 -0.036 0.000 0.909 78 E CA 0.429 56.783 56.400 -0.077 0.000 0.911 78 E CB 0.555 30.180 29.700 -0.125 0.000 0.887 78 E HN 0.940 nan 8.360 nan 0.000 0.481 79 R N -0.590 119.888 120.500 -0.037 0.000 3.041 79 R HA 0.676 5.016 4.340 -0.000 0.000 0.254 79 R C -1.537 174.779 176.300 0.027 0.000 1.244 79 R CA -0.845 55.267 56.100 0.020 0.000 1.023 79 R CB 0.891 31.186 30.300 -0.008 0.000 1.332 79 R HN -0.165 nan 8.270 nan 0.000 0.463 80 L N 0.139 121.401 121.223 0.066 0.000 2.505 80 L HA 0.529 4.869 4.340 -0.000 0.000 0.259 80 L C -0.862 176.057 176.870 0.080 0.000 0.952 80 L CA -0.598 54.272 54.840 0.050 0.000 0.840 80 L CB 2.148 44.233 42.059 0.042 0.000 1.358 80 L HN 0.894 nan 8.230 nan 0.000 0.409 81 E N 0.559 120.783 120.200 0.039 0.000 2.460 81 E HA 0.315 4.665 4.350 -0.000 0.000 0.277 81 E C -1.645 175.001 176.600 0.078 0.000 1.010 81 E CA -0.788 55.652 56.400 0.066 0.000 0.838 81 E CB 2.344 32.070 29.700 0.043 0.000 1.448 81 E HN 0.467 nan 8.360 nan 0.000 0.462 82 Y N 1.072 121.338 120.300 -0.056 0.000 2.353 82 Y HA 0.196 4.746 4.550 -0.000 0.000 0.340 82 Y C -0.481 175.358 175.900 -0.102 0.000 0.972 82 Y CA -0.754 57.305 58.100 -0.068 0.000 1.157 82 Y CB 1.074 39.513 38.460 -0.034 0.000 1.157 82 Y HN 0.398 nan 8.280 nan 0.000 0.495 83 D N 9.294 129.317 120.400 -0.628 0.000 2.422 83 D HA 0.141 4.781 4.640 -0.000 0.000 0.227 83 D C -1.850 173.874 176.300 -0.960 0.000 1.190 83 D CA -2.417 51.192 54.000 -0.652 0.000 0.905 83 D CB 1.243 41.748 40.800 -0.491 0.000 1.034 83 D HN 0.397 nan 8.370 nan 0.000 0.507 84 P HA -0.063 nan 4.420 nan 0.000 0.242 84 P C -0.070 177.093 177.300 -0.228 0.000 1.198 84 P CA 0.429 63.179 63.100 -0.583 0.000 0.756 84 P CB 0.268 31.844 31.700 -0.206 0.000 0.911 85 N N -0.017 118.554 118.700 -0.215 0.000 2.282 85 N HA 0.023 4.763 4.740 -0.000 0.000 0.185 85 N C 0.645 176.153 175.510 -0.004 0.000 1.099 85 N CA 0.081 53.113 53.050 -0.030 0.000 0.878 85 N CB 0.141 38.668 38.487 0.066 0.000 0.993 85 N HN 0.309 nan 8.380 nan 0.000 0.481 86 R N -0.770 119.681 120.500 -0.082 0.000 2.584 86 R HA 0.413 4.753 4.340 -0.000 0.000 0.276 86 R C 0.213 176.531 176.300 0.031 0.000 1.046 86 R CA -0.442 55.655 56.100 -0.004 0.000 0.906 86 R CB 1.125 31.429 30.300 0.007 0.000 1.215 86 R HN -0.049 nan 8.270 nan 0.000 0.449 87 S N 2.185 117.917 115.700 0.053 0.000 2.368 87 S HA -0.213 4.257 4.470 -0.000 0.000 0.226 87 S C 1.365 175.988 174.600 0.037 0.000 1.044 87 S CA 0.992 59.189 58.200 -0.005 0.000 1.062 87 S CB -0.575 62.448 63.200 -0.295 0.000 0.931 87 S HN 0.852 nan 8.310 nan 0.000 0.440 88 A N 2.325 125.150 122.820 0.008 0.000 2.448 88 A HA 0.333 4.653 4.320 -0.000 0.000 0.239 88 A C 0.566 178.205 177.584 0.091 0.000 1.080 88 A CA -0.217 51.842 52.037 0.037 0.000 0.779 88 A CB -0.264 18.765 19.000 0.048 0.000 1.026 88 A HN 0.638 nan 8.150 nan 0.000 0.499 89 N N -1.238 117.512 118.700 0.085 0.000 2.443 89 N HA 0.716 5.456 4.740 -0.000 0.000 0.294 89 N C -0.817 174.682 175.510 -0.018 0.000 1.289 89 N CA -0.451 52.650 53.050 0.084 0.000 0.966 89 N CB 0.712 39.250 38.487 0.085 0.000 1.122 89 N HN 0.599 nan 8.380 nan 0.000 0.569 90 I N -0.706 119.828 120.570 -0.060 0.000 2.842 90 I HA 0.448 4.618 4.170 -0.000 0.000 0.297 90 I C -1.511 174.540 176.117 -0.109 0.000 1.380 90 I CA -0.389 60.816 61.300 -0.159 0.000 1.018 90 I CB 2.000 39.770 38.000 -0.383 0.000 1.311 90 I HN 0.582 nan 8.210 nan 0.000 0.439 91 A N 4.798 127.582 122.820 -0.059 0.000 2.437 91 A HA 0.884 5.204 4.320 -0.000 0.000 0.292 91 A C -1.950 175.693 177.584 0.098 0.000 1.173 91 A CA -0.524 51.517 52.037 0.007 0.000 0.785 91 A CB 1.696 20.688 19.000 -0.013 0.000 1.351 91 A HN 0.472 nan 8.150 nan 0.000 0.431 92 L N 0.887 122.115 121.223 0.008 0.000 2.296 92 L HA 0.482 4.822 4.340 -0.000 0.000 0.286 92 L C 0.880 177.652 176.870 -0.162 0.000 1.023 92 L CA 0.137 54.918 54.840 -0.098 0.000 0.812 92 L CB 1.486 43.425 42.059 -0.200 0.000 1.223 92 L HN 0.595 nan 8.230 nan 0.000 0.421 93 V N 5.849 125.625 119.914 -0.230 0.000 2.341 93 V HA 0.168 4.288 4.120 -0.000 0.000 0.240 93 V C 0.533 176.397 176.094 -0.383 0.000 1.035 93 V CA 0.540 62.645 62.300 -0.325 0.000 1.033 93 V CB -0.019 31.538 31.823 -0.443 0.000 0.678 93 V HN 0.877 nan 8.190 nan 0.000 0.464 94 L N 0.651 121.654 121.223 -0.367 0.000 3.121 94 L HA -0.228 4.112 4.340 -0.000 0.000 0.581 94 L C -1.263 175.442 176.870 -0.276 0.000 1.002 94 L CA 0.626 55.315 54.840 -0.252 0.000 1.291 94 L CB -1.090 40.866 42.059 -0.171 0.000 1.409 94 L HN 0.414 nan 8.230 nan 0.000 0.691 95 Y N 4.804 125.076 120.300 -0.046 0.000 2.307 95 Y HA 0.351 4.901 4.550 -0.000 0.000 0.324 95 Y C 1.455 177.340 175.900 -0.026 0.000 1.238 95 Y CA -0.536 57.545 58.100 -0.032 0.000 1.280 95 Y CB 0.588 39.031 38.460 -0.027 0.000 1.248 95 Y HN 0.371 nan 8.280 nan 0.000 0.508 96 K N 1.606 122.093 120.400 0.145 0.000 2.743 96 K HA -0.073 4.247 4.320 -0.000 0.000 0.219 96 K C -0.219 176.424 176.600 0.072 0.000 1.003 96 K CA 0.584 56.916 56.287 0.076 0.000 1.156 96 K CB -0.446 32.086 32.500 0.053 0.000 0.932 96 K HN 0.749 nan 8.250 nan 0.000 0.490 97 D N -1.503 118.957 120.400 0.100 0.000 3.012 97 D HA 0.135 4.775 4.640 -0.000 0.000 0.230 97 D C 1.240 177.572 176.300 0.052 0.000 1.477 97 D CA 1.008 55.041 54.000 0.055 0.000 1.329 97 D CB 0.334 41.147 40.800 0.021 0.000 0.951 97 D HN 0.071 nan 8.370 nan 0.000 0.224 98 G N -0.384 108.456 108.800 0.067 0.000 2.789 98 G HA2 0.111 4.071 3.960 -0.000 0.000 0.164 98 G HA3 0.111 4.071 3.960 -0.000 0.000 0.164 98 G C -0.066 174.883 174.900 0.083 0.000 1.279 98 G CA -0.005 45.128 45.100 0.056 0.000 0.741 98 G HN 0.362 nan 8.290 nan 0.000 0.685 99 E N 0.705 120.957 120.200 0.086 0.000 2.485 99 E HA 0.219 4.569 4.350 -0.000 0.000 0.266 99 E C -0.518 176.189 176.600 0.179 0.000 1.137 99 E CA 0.417 56.880 56.400 0.106 0.000 1.010 99 E CB 0.308 30.052 29.700 0.074 0.000 0.986 99 E HN 0.250 nan 8.360 nan 0.000 0.460 100 R N 2.700 123.251 120.500 0.085 0.000 2.512 100 R HA 0.379 4.719 4.340 -0.000 0.000 0.291 100 R C -0.612 175.636 176.300 -0.088 0.000 1.097 100 R CA -0.652 55.428 56.100 -0.032 0.000 0.940 100 R CB 1.692 31.896 30.300 -0.159 0.000 1.198 100 R HN 0.458 nan 8.270 nan 0.000 0.429 101 R N 1.310 121.770 120.500 -0.066 0.000 2.828 101 R HA 0.379 4.719 4.340 -0.000 0.000 0.264 101 R C -0.808 175.424 176.300 -0.112 0.000 1.022 101 R CA -1.089 54.965 56.100 -0.077 0.000 1.021 101 R CB 1.244 31.572 30.300 0.047 0.000 1.163 101 R HN 0.351 nan 8.270 nan 0.000 0.494 102 Y N 1.481 121.712 120.300 -0.116 0.000 2.486 102 Y HA 0.155 4.705 4.550 -0.000 0.000 0.348 102 Y C 0.330 176.122 175.900 -0.181 0.000 1.000 102 Y CA -0.699 57.304 58.100 -0.161 0.000 1.253 102 Y CB 0.111 38.462 38.460 -0.180 0.000 1.140 102 Y HN 0.362 nan 8.280 nan 0.000 0.526 103 I N 4.355 124.943 120.570 0.029 0.000 2.577 103 I HA 0.310 4.480 4.170 -0.000 0.000 0.300 103 I C -1.047 175.015 176.117 -0.092 0.000 0.990 103 I CA -0.941 60.321 61.300 -0.063 0.000 1.283 103 I CB 0.972 38.932 38.000 -0.066 0.000 1.411 103 I HN 0.366 nan 8.210 nan 0.000 0.515 104 L N 7.436 128.586 121.223 -0.122 0.000 2.363 104 L HA 0.471 4.811 4.340 -0.000 0.000 0.286 104 L C 0.206 177.086 176.870 0.016 0.000 1.106 104 L CA -0.020 54.772 54.840 -0.079 0.000 0.859 104 L CB -0.354 41.658 42.059 -0.078 0.000 1.223 104 L HN 0.760 nan 8.230 nan 0.000 0.446 105 A N 7.915 130.754 122.820 0.031 0.000 2.553 105 A HA 0.336 4.656 4.320 -0.000 0.000 0.258 105 A C -2.053 175.624 177.584 0.154 0.000 1.069 105 A CA -0.554 51.525 52.037 0.070 0.000 0.767 105 A CB -0.855 18.165 19.000 0.033 0.000 0.997 105 A HN 0.600 nan 8.150 nan 0.000 0.512 106 P HA 0.192 nan 4.420 nan 0.000 0.343 106 P C 0.917 178.220 177.300 0.005 0.000 1.358 106 P CA -0.256 62.949 63.100 0.174 0.000 0.802 106 P CB 0.398 32.268 31.700 0.284 0.000 1.886 107 K N -0.994 119.371 120.400 -0.058 0.000 2.062 107 K HA 0.046 4.366 4.320 -0.000 0.000 0.205 107 K C 1.153 177.740 176.600 -0.022 0.000 1.051 107 K CA 1.340 57.594 56.287 -0.056 0.000 0.941 107 K CB -1.296 31.153 32.500 -0.086 0.000 0.719 107 K HN 0.364 nan 8.250 nan 0.000 0.440 108 G N 2.213 111.009 108.800 -0.006 0.000 2.770 108 G HA2 0.326 4.286 3.960 -0.000 0.000 0.307 108 G HA3 0.326 4.286 3.960 -0.000 0.000 0.307 108 G C 0.333 175.238 174.900 0.008 0.000 0.863 108 G CA -0.583 44.517 45.100 -0.000 0.000 1.595 108 G HN 0.167 nan 8.290 nan 0.000 0.496 109 L N 1.235 122.461 121.223 0.005 0.000 2.610 109 L HA 0.122 4.462 4.340 -0.000 0.000 0.232 109 L C 1.796 178.668 176.870 0.003 0.000 1.149 109 L CA 0.072 54.917 54.840 0.008 0.000 0.872 109 L CB -0.249 41.815 42.059 0.008 0.000 0.992 109 L HN 0.382 nan 8.230 nan 0.000 0.447 110 K N 2.049 122.449 120.400 -0.000 0.000 2.550 110 K HA 0.106 4.426 4.320 -0.000 0.000 0.280 110 K C 0.044 176.640 176.600 -0.006 0.000 0.987 110 K CA 0.027 56.312 56.287 -0.003 0.000 1.048 110 K CB 0.497 32.994 32.500 -0.005 0.000 0.879 110 K HN 0.129 nan 8.250 nan 0.000 0.491 111 A N 3.367 126.183 122.820 -0.007 0.000 2.253 111 A HA 0.539 4.859 4.320 -0.000 0.000 0.316 111 A C 0.693 178.268 177.584 -0.016 0.000 1.327 111 A CA 0.258 52.288 52.037 -0.012 0.000 0.917 111 A CB 0.494 19.491 19.000 -0.005 0.000 1.162 111 A HN 0.970 nan 8.150 nan 0.000 0.535 112 G N 2.186 110.972 108.800 -0.024 0.000 2.198 112 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.156 112 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.156 112 G C -0.522 174.366 174.900 -0.020 0.000 1.012 112 G CA -0.245 44.842 45.100 -0.022 0.000 0.692 112 G HN 0.659 nan 8.290 nan 0.000 0.492 113 D N 1.223 121.610 120.400 -0.021 0.000 2.371 113 D HA 0.301 4.941 4.640 -0.000 0.000 0.256 113 D C 0.510 176.796 176.300 -0.023 0.000 1.193 113 D CA 0.412 54.402 54.000 -0.016 0.000 0.881 113 D CB 1.130 41.923 40.800 -0.011 0.000 1.143 113 D HN 0.418 nan 8.370 nan 0.000 0.473 114 Q N 2.930 122.721 119.800 -0.014 0.000 2.361 114 Q HA 0.334 4.674 4.340 -0.000 0.000 0.250 114 Q C -0.164 175.834 176.000 -0.003 0.000 1.023 114 Q CA -0.397 55.398 55.803 -0.012 0.000 0.915 114 Q CB 0.395 29.131 28.738 -0.003 0.000 1.238 114 Q HN 0.609 nan 8.270 nan 0.000 0.451 115 I N -0.252 120.313 120.570 -0.008 0.000 3.100 115 I HA 0.639 4.809 4.170 -0.000 0.000 0.312 115 I C -0.942 175.200 176.117 0.041 0.000 1.063 115 I CA -0.844 60.462 61.300 0.010 0.000 1.031 115 I CB 2.278 40.276 38.000 -0.003 0.000 1.243 115 I HN 0.585 nan 8.210 nan 0.000 0.483 116 Q N 0.681 120.516 119.800 0.058 0.000 2.738 116 Q HA 0.452 4.792 4.340 -0.000 0.000 0.301 116 Q C -1.855 174.190 176.000 0.075 0.000 0.901 116 Q CA -0.834 55.022 55.803 0.089 0.000 0.756 116 Q CB 2.494 31.272 28.738 0.066 0.000 1.463 116 Q HN 0.934 nan 8.270 nan 0.000 0.432 117 S N -0.809 114.934 115.700 0.072 0.000 2.614 117 S HA 0.939 5.409 4.470 -0.000 0.000 0.275 117 S C -0.631 173.987 174.600 0.029 0.000 1.161 117 S CA -0.120 58.109 58.200 0.048 0.000 0.969 117 S CB 1.875 65.107 63.200 0.053 0.000 1.059 117 S HN 0.931 nan 8.310 nan 0.000 0.482 118 G N 0.828 109.642 108.800 0.022 0.000 2.466 118 G HA2 0.448 4.408 3.960 -0.000 0.000 0.291 118 G HA3 0.448 4.408 3.960 -0.000 0.000 0.291 118 G C 0.038 174.946 174.900 0.012 0.000 1.460 118 G CA -0.166 44.942 45.100 0.013 0.000 0.791 118 G HN 0.951 nan 8.290 nan 0.000 0.505 119 V N 0.724 120.643 119.914 0.008 0.000 2.392 119 V HA -0.120 4.000 4.120 -0.000 0.000 0.249 119 V C 2.600 178.699 176.094 0.009 0.000 1.059 119 V CA 2.803 65.108 62.300 0.007 0.000 1.051 119 V CB -0.624 31.201 31.823 0.003 0.000 0.658 119 V HN 0.886 nan 8.190 nan 0.000 0.455 120 D N 1.137 121.543 120.400 0.009 0.000 2.121 120 D HA 0.124 4.764 4.640 -0.000 0.000 0.209 120 D C 1.144 177.453 176.300 0.015 0.000 0.981 120 D CA 0.992 54.998 54.000 0.010 0.000 0.875 120 D CB -0.621 40.184 40.800 0.009 0.000 1.016 120 D HN 0.625 nan 8.370 nan 0.000 0.452 121 A N 0.556 123.386 122.820 0.017 0.000 6.604 121 A HA 0.133 4.453 4.320 -0.000 0.000 0.340 121 A C 0.823 178.420 177.584 0.021 0.000 1.906 121 A CA 0.913 52.964 52.037 0.022 0.000 0.916 121 A CB -1.524 17.492 19.000 0.026 0.000 1.625 121 A HN 1.166 nan 8.150 nan 0.000 0.443 122 A N -0.971 121.863 122.820 0.024 0.000 2.662 122 A HA 0.653 4.973 4.320 -0.000 0.000 0.234 122 A C 1.155 178.753 177.584 0.023 0.000 1.851 122 A CA 1.188 53.238 52.037 0.022 0.000 0.877 122 A CB -0.041 18.972 19.000 0.022 0.000 1.697 122 A HN 2.186 nan 8.150 nan 0.000 0.700 123 I N -2.092 118.492 120.570 0.023 0.000 4.661 123 I HA 0.131 4.301 4.170 -0.000 0.000 0.372 123 I C 0.348 176.480 176.117 0.026 0.000 1.209 123 I CA 0.020 61.335 61.300 0.025 0.000 1.313 123 I CB 0.001 38.013 38.000 0.021 0.000 1.949 123 I HN 0.653 nan 8.210 nan 0.000 0.651 124 K N 3.025 123.439 120.400 0.024 0.000 2.319 124 K HA 0.343 4.663 4.320 -0.000 0.000 0.265 124 K C -2.350 174.271 176.600 0.034 0.000 1.000 124 K CA -1.242 55.059 56.287 0.023 0.000 0.943 124 K CB -0.358 32.152 32.500 0.017 0.000 0.950 124 K HN -0.053 nan 8.250 nan 0.000 0.485 125 P HA -0.077 nan 4.420 nan 0.000 0.267 125 P C 0.544 177.884 177.300 0.067 0.000 1.201 125 P CA 1.027 64.160 63.100 0.055 0.000 0.775 125 P CB 0.303 32.021 31.700 0.030 0.000 0.854 126 G N 0.528 109.394 108.800 0.111 0.000 2.141 126 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.242 126 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.242 126 G C -0.072 174.858 174.900 0.049 0.000 0.982 126 G CA -0.307 44.841 45.100 0.080 0.000 0.662 126 G HN 0.613 nan 8.290 nan 0.000 0.527 127 N N 0.107 118.843 118.700 0.059 0.000 2.269 127 N HA 0.688 5.428 4.740 -0.000 0.000 0.304 127 N C -0.525 175.014 175.510 0.048 0.000 1.072 127 N CA -0.152 52.926 53.050 0.047 0.000 0.802 127 N CB 1.797 40.309 38.487 0.043 0.000 1.348 127 N HN 0.085 nan 8.380 nan 0.000 0.484 128 T N 2.119 116.697 114.554 0.040 0.000 2.855 128 T HA 0.822 5.172 4.350 -0.000 0.000 0.281 128 T C -0.403 174.319 174.700 0.036 0.000 1.007 128 T CA -0.599 61.523 62.100 0.037 0.000 1.009 128 T CB 0.556 69.442 68.868 0.030 0.000 0.983 128 T HN 0.457 nan 8.240 nan 0.000 0.455 129 L N 0.379 121.623 121.223 0.035 0.000 2.672 129 L HA 0.618 4.958 4.340 -0.000 0.000 0.256 129 L C -3.117 173.768 176.870 0.027 0.000 0.946 129 L CA -2.494 52.363 54.840 0.028 0.000 0.889 129 L CB 1.699 43.774 42.059 0.027 0.000 1.441 129 L HN 0.285 nan 8.230 nan 0.000 0.418 130 P HA 0.026 nan 4.420 nan 0.000 0.261 130 P C 0.562 177.874 177.300 0.019 0.000 1.173 130 P CA 0.239 63.349 63.100 0.017 0.000 0.760 130 P CB 0.722 32.428 31.700 0.009 0.000 0.783 131 M N 2.035 121.648 119.600 0.022 0.000 2.346 131 M HA -0.207 4.273 4.480 -0.000 0.000 0.263 131 M C 2.225 178.538 176.300 0.022 0.000 1.064 131 M CA 1.510 56.826 55.300 0.026 0.000 1.083 131 M CB -0.449 32.169 32.600 0.030 0.000 1.399 131 M HN 0.280 nan 8.290 nan 0.000 0.435 132 R N 1.383 121.891 120.500 0.014 0.000 2.165 132 R HA -0.204 4.136 4.340 -0.000 0.000 0.254 132 R C 0.918 177.225 176.300 0.011 0.000 1.153 132 R CA 1.966 58.070 56.100 0.008 0.000 0.971 132 R CB -0.386 29.914 30.300 -0.000 0.000 0.878 132 R HN 0.386 nan 8.270 nan 0.000 0.449 133 N N -0.017 118.691 118.700 0.014 0.000 2.230 133 N HA 0.144 4.884 4.740 -0.000 0.000 0.202 133 N C -0.229 175.293 175.510 0.019 0.000 1.119 133 N CA 0.443 53.502 53.050 0.014 0.000 0.851 133 N CB 0.391 38.886 38.487 0.013 0.000 0.990 133 N HN 0.455 nan 8.380 nan 0.000 0.497 134 I N -1.989 118.595 120.570 0.022 0.000 2.509 134 I HA 0.601 4.771 4.170 -0.000 0.000 0.293 134 I C -2.594 173.539 176.117 0.026 0.000 1.020 134 I CA -2.331 58.985 61.300 0.026 0.000 1.088 134 I CB 2.334 40.354 38.000 0.033 0.000 1.267 134 I HN -0.304 nan 8.210 nan 0.000 0.430 135 P HA -0.007 nan 4.420 nan 0.000 0.268 135 P C 0.084 177.400 177.300 0.027 0.000 1.208 135 P CA -0.069 63.045 63.100 0.023 0.000 0.777 135 P CB 0.998 32.710 31.700 0.021 0.000 0.875 136 V N -1.140 118.790 119.914 0.026 0.000 3.096 136 V HA 0.479 4.599 4.120 -0.000 0.000 0.306 136 V C 1.383 177.495 176.094 0.030 0.000 1.088 136 V CA 0.780 63.097 62.300 0.029 0.000 1.129 136 V CB -0.197 31.642 31.823 0.028 0.000 1.014 136 V HN 1.012 nan 8.190 nan 0.000 0.486 137 G N 2.540 111.360 108.800 0.034 0.000 2.268 137 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.240 137 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.240 137 G C 0.543 175.467 174.900 0.041 0.000 1.010 137 G CA 0.257 45.379 45.100 0.036 0.000 0.618 137 G HN 1.334 nan 8.290 nan 0.000 0.516 138 S N 1.766 117.490 115.700 0.040 0.000 2.549 138 S HA 0.454 4.924 4.470 -0.000 0.000 0.286 138 S C 0.811 175.447 174.600 0.060 0.000 1.314 138 S CA 0.712 58.937 58.200 0.042 0.000 1.062 138 S CB 1.078 64.303 63.200 0.041 0.000 0.865 138 S HN 1.285 nan 8.310 nan 0.000 0.498 139 T N 1.085 115.673 114.554 0.057 0.000 2.729 139 T HA 0.477 4.827 4.350 -0.000 0.000 0.296 139 T C 0.733 175.488 174.700 0.091 0.000 0.928 139 T CA -0.867 61.289 62.100 0.093 0.000 1.045 139 T CB 0.192 69.085 68.868 0.041 0.000 0.902 139 T HN 0.378 nan 8.240 nan 0.000 0.500 140 V N 2.412 122.403 119.914 0.128 0.000 6.138 140 V HA 0.565 4.685 4.120 -0.000 0.000 0.265 140 V C 1.017 177.221 176.094 0.184 0.000 1.524 140 V CA 0.428 62.811 62.300 0.139 0.000 0.637 140 V CB -0.294 31.604 31.823 0.125 0.000 1.405 140 V HN 1.160 nan 8.190 nan 0.000 0.360 141 H N -0.981 118.143 119.070 0.090 0.000 5.327 141 H HA 0.194 4.750 4.556 -0.000 0.000 0.085 141 H C -0.262 175.114 175.328 0.080 0.000 1.316 141 H CA 0.087 56.188 56.048 0.089 0.000 0.457 141 H CB -0.088 29.718 29.762 0.072 0.000 1.623 141 H HN 0.638 nan 8.280 nan 0.000 0.085 142 N N 2.055 120.899 118.700 0.240 0.000 3.091 142 N HA 0.198 4.938 4.740 -0.000 0.000 0.255 142 N C -1.407 174.150 175.510 0.079 0.000 1.204 142 N CA -0.106 53.016 53.050 0.121 0.000 0.990 142 N CB 0.471 38.986 38.487 0.048 0.000 1.260 142 N HN 0.196 nan 8.380 nan 0.000 0.502 143 V N 1.537 121.490 119.914 0.065 0.000 2.715 143 V HA 0.087 4.207 4.120 -0.000 0.000 0.299 143 V C 0.981 177.074 176.094 -0.001 0.000 1.054 143 V CA -0.209 62.110 62.300 0.032 0.000 1.077 143 V CB 0.689 32.524 31.823 0.019 0.000 0.972 143 V HN 0.563 nan 8.190 nan 0.000 0.484 144 E N 2.461 122.658 120.200 -0.004 0.000 2.314 144 E HA 0.384 4.734 4.350 -0.000 0.000 0.262 144 E C 0.434 177.006 176.600 -0.047 0.000 1.093 144 E CA -0.420 55.966 56.400 -0.023 0.000 0.908 144 E CB 1.288 30.985 29.700 -0.006 0.000 1.091 144 E HN 0.619 nan 8.360 nan 0.000 0.425 145 M N 0.623 120.184 119.600 -0.065 0.000 2.925 145 M HA 0.165 4.645 4.480 -0.000 0.000 0.249 145 M C 0.070 176.311 176.300 -0.098 0.000 1.439 145 M CA 0.301 55.543 55.300 -0.098 0.000 1.217 145 M CB 0.580 33.117 32.600 -0.105 0.000 1.245 145 M HN 0.091 nan 8.290 nan 0.000 0.552 146 K N 1.293 121.654 120.400 -0.064 0.000 2.159 146 K HA 0.294 4.614 4.320 -0.000 0.000 0.266 146 K C -1.961 174.626 176.600 -0.022 0.000 0.975 146 K CA -1.902 54.359 56.287 -0.042 0.000 0.865 146 K CB 1.151 33.634 32.500 -0.027 0.000 1.087 146 K HN -0.129 nan 8.250 nan 0.000 0.446 147 P HA -0.191 nan 4.420 nan 0.000 0.219 147 P C 0.572 177.873 177.300 0.002 0.000 1.145 147 P CA 1.319 64.416 63.100 -0.004 0.000 0.813 147 P CB 0.382 32.080 31.700 -0.003 0.000 0.771 148 G N -1.217 107.585 108.800 0.003 0.000 4.530 148 G HA2 0.047 4.007 3.960 -0.000 0.000 0.284 148 G HA3 0.047 4.007 3.960 -0.000 0.000 0.284 148 G C 0.905 175.813 174.900 0.013 0.000 1.008 148 G CA -0.215 44.891 45.100 0.011 0.000 0.770 148 G HN 0.175 nan 8.290 nan 0.000 0.424 149 K N 0.432 120.834 120.400 0.003 0.000 2.504 149 K HA 0.235 4.555 4.320 -0.000 0.000 0.195 149 K C 1.818 178.420 176.600 0.004 0.000 1.036 149 K CA 1.155 57.440 56.287 -0.003 0.000 0.984 149 K CB -0.145 32.342 32.500 -0.022 0.000 0.788 149 K HN 0.476 nan 8.250 nan 0.000 0.488 150 G N -0.701 108.114 108.800 0.025 0.000 2.339 150 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.209 150 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.209 150 G C 0.416 175.349 174.900 0.054 0.000 1.015 150 G CA -0.245 44.895 45.100 0.067 0.000 0.635 150 G HN 0.835 nan 8.290 nan 0.000 0.499 151 G N -0.271 108.513 108.800 -0.026 0.000 3.129 151 G HA2 0.375 4.335 3.960 -0.000 0.000 0.385 151 G HA3 0.375 4.335 3.960 -0.000 0.000 0.385 151 G C -0.413 174.389 174.900 -0.163 0.000 1.046 151 G CA 0.654 45.728 45.100 -0.044 0.000 0.933 151 G HN 1.702 nan 8.290 nan 0.000 0.424 152 Q N 0.308 119.996 119.800 -0.187 0.000 2.454 152 Q HA 0.849 5.189 4.340 -0.000 0.000 0.255 152 Q C -0.331 175.587 176.000 -0.138 0.000 1.034 152 Q CA -0.872 54.776 55.803 -0.260 0.000 0.736 152 Q CB 2.344 30.907 28.738 -0.292 0.000 1.210 152 Q HN 0.935 nan 8.270 nan 0.000 0.500 153 L N 0.860 122.029 121.223 -0.090 0.000 2.830 153 L HA 0.608 4.948 4.340 -0.000 0.000 0.259 153 L C -1.180 175.694 176.870 0.006 0.000 0.926 153 L CA 0.397 55.212 54.840 -0.041 0.000 0.993 153 L CB 2.017 44.053 42.059 -0.038 0.000 1.589 153 L HN 0.782 nan 8.230 nan 0.000 0.460 154 A N 3.582 126.405 122.820 0.005 0.000 2.183 154 A HA -0.191 4.129 4.320 -0.000 0.000 0.278 154 A C 0.690 178.330 177.584 0.094 0.000 1.404 154 A CA 1.679 53.736 52.037 0.033 0.000 0.737 154 A CB -1.046 17.973 19.000 0.031 0.000 1.172 154 A HN 0.767 nan 8.150 nan 0.000 0.338 155 R N 0.086 120.635 120.500 0.082 0.000 2.541 155 R HA 0.230 4.570 4.340 -0.000 0.000 0.332 155 R C 0.625 176.982 176.300 0.095 0.000 0.951 155 R CA 0.425 56.603 56.100 0.129 0.000 1.136 155 R CB 0.596 30.980 30.300 0.141 0.000 1.449 155 R HN 0.546 nan 8.270 nan 0.000 0.531 156 S N 1.555 117.289 115.700 0.057 0.000 2.545 156 S HA 0.427 4.897 4.470 -0.000 0.000 0.275 156 S C 0.434 175.035 174.600 0.002 0.000 1.299 156 S CA -0.497 57.716 58.200 0.020 0.000 1.048 156 S CB 0.719 63.930 63.200 0.017 0.000 0.938 156 S HN 0.396 nan 8.310 nan 0.000 0.496 157 A N 3.534 126.308 122.820 -0.077 0.000 2.573 157 A HA 0.362 4.682 4.320 -0.000 0.000 0.266 157 A C 1.576 179.152 177.584 -0.015 0.000 1.007 157 A CA 0.768 52.748 52.037 -0.094 0.000 0.878 157 A CB -1.505 17.310 19.000 -0.309 0.000 0.886 157 A HN 2.099 nan 8.150 nan 0.000 0.507 158 G N 2.134 110.951 108.800 0.028 0.000 2.175 158 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.244 158 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.244 158 G C 0.588 175.586 174.900 0.163 0.000 0.982 158 G CA 0.968 46.107 45.100 0.065 0.000 0.641 158 G HN 2.067 nan 8.290 nan 0.000 0.527 159 T N -1.180 113.461 114.554 0.145 0.000 2.732 159 T HA 0.701 5.051 4.350 -0.000 0.000 0.287 159 T C -0.096 174.777 174.700 0.290 0.000 0.993 159 T CA 0.530 62.733 62.100 0.171 0.000 0.966 159 T CB 1.787 70.686 68.868 0.053 0.000 1.047 159 T HN 1.885 nan 8.240 nan 0.000 0.527 160 Y N -3.779 116.520 120.300 -0.002 0.000 2.927 160 Y HA 0.556 5.106 4.550 -0.000 0.000 0.392 160 Y C -2.140 173.765 175.900 0.009 0.000 1.159 160 Y CA -1.745 56.351 58.100 -0.007 0.000 1.220 160 Y CB 0.218 38.655 38.460 -0.037 0.000 1.506 160 Y HN 0.589 nan 8.280 nan 0.000 0.481 161 V N 1.694 121.667 119.914 0.099 0.000 2.962 161 V HA 0.514 4.634 4.120 -0.000 0.000 0.313 161 V C -0.952 175.212 176.094 0.117 0.000 1.099 161 V CA -0.872 61.434 62.300 0.010 0.000 0.971 161 V CB 2.060 33.885 31.823 0.004 0.000 1.028 161 V HN 0.808 nan 8.190 nan 0.000 0.430 162 Q N 2.123 121.967 119.800 0.073 0.000 2.312 162 Q HA 0.629 4.969 4.340 -0.000 0.000 0.263 162 Q C -1.122 174.908 176.000 0.050 0.000 0.995 162 Q CA -0.579 55.276 55.803 0.086 0.000 0.853 162 Q CB 2.500 31.294 28.738 0.094 0.000 1.300 162 Q HN 0.640 nan 8.270 nan 0.000 0.448 163 I N 3.155 123.755 120.570 0.051 0.000 2.291 163 I HA 0.062 4.232 4.170 -0.000 0.000 0.292 163 I C 0.861 177.000 176.117 0.037 0.000 1.064 163 I CA -0.214 61.110 61.300 0.040 0.000 1.269 163 I CB 0.813 38.838 38.000 0.041 0.000 1.418 163 I HN 0.501 nan 8.210 nan 0.000 0.485 164 V N 4.953 124.887 119.914 0.032 0.000 3.052 164 V HA 0.239 4.359 4.120 -0.000 0.000 0.254 164 V C 0.968 177.080 176.094 0.030 0.000 1.100 164 V CA 0.849 63.166 62.300 0.029 0.000 1.112 164 V CB -0.722 31.115 31.823 0.024 0.000 0.738 164 V HN 0.864 nan 8.190 nan 0.000 0.469 165 A N 0.648 123.488 122.820 0.034 0.000 2.586 165 A HA 0.819 5.138 4.320 -0.000 0.000 0.290 165 A C 0.054 177.665 177.584 0.045 0.000 1.086 165 A CA -0.182 51.877 52.037 0.037 0.000 0.665 165 A CB 1.101 20.123 19.000 0.037 0.000 1.279 165 A HN 0.297 nan 8.150 nan 0.000 0.423 166 R N 0.385 120.913 120.500 0.047 0.000 2.486 166 R HA 0.166 4.506 4.340 -0.000 0.000 0.388 166 R C -1.160 175.173 176.300 0.054 0.000 0.810 166 R CA -0.339 55.794 56.100 0.055 0.000 1.057 166 R CB 0.063 30.388 30.300 0.042 0.000 1.670 166 R HN 0.549 nan 8.270 nan 0.000 0.551 167 D N 1.792 122.224 120.400 0.054 0.000 2.493 167 D HA 0.300 4.940 4.640 -0.000 0.000 0.240 167 D C 0.760 177.098 176.300 0.064 0.000 1.142 167 D CA 2.739 56.768 54.000 0.049 0.000 0.872 167 D CB 1.195 42.022 40.800 0.045 0.000 1.173 167 D HN 0.537 nan 8.370 nan 0.000 0.467 168 G N 2.271 111.096 108.800 0.041 0.000 2.725 168 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.220 168 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.220 168 G C 0.604 175.497 174.900 -0.011 0.000 1.357 168 G CA 0.124 45.242 45.100 0.030 0.000 0.866 168 G HN 0.788 nan 8.290 nan 0.000 0.548 169 A N -0.615 122.147 122.820 -0.097 0.000 2.255 169 A HA 0.516 4.836 4.320 -0.000 0.000 0.206 169 A C 0.599 177.999 177.584 -0.308 0.000 1.193 169 A CA 1.110 53.014 52.037 -0.221 0.000 0.794 169 A CB -0.356 18.449 19.000 -0.324 0.000 0.794 169 A HN 0.774 nan 8.150 nan 0.000 0.481 170 Y N -2.732 117.580 120.300 0.021 0.000 2.524 170 Y HA 0.544 5.094 4.550 -0.000 0.000 0.344 170 Y C -0.218 175.690 175.900 0.013 0.000 1.012 170 Y CA -1.145 56.966 58.100 0.018 0.000 1.068 170 Y CB 2.260 40.745 38.460 0.041 0.000 1.249 170 Y HN -0.181 nan 8.280 nan 0.000 0.468 171 V N 1.865 121.910 119.914 0.218 0.000 2.443 171 V HA 0.241 4.361 4.120 -0.000 0.000 0.293 171 V C -0.392 175.747 176.094 0.075 0.000 1.021 171 V CA -0.778 61.589 62.300 0.110 0.000 0.848 171 V CB 1.879 33.746 31.823 0.075 0.000 0.998 171 V HN 0.829 nan 8.190 nan 0.000 0.424 172 T N 6.424 121.012 114.554 0.057 0.000 2.780 172 T HA 0.622 4.972 4.350 -0.000 0.000 0.294 172 T C -0.500 174.212 174.700 0.020 0.000 0.949 172 T CA -0.521 61.597 62.100 0.029 0.000 1.074 172 T CB 0.427 69.312 68.868 0.028 0.000 0.910 172 T HN 0.424 nan 8.240 nan 0.000 0.501 173 L N 1.827 123.054 121.223 0.007 0.000 2.319 173 L HA 0.712 5.052 4.340 -0.000 0.000 0.267 173 L C -0.030 176.834 176.870 -0.009 0.000 1.011 173 L CA -1.430 53.412 54.840 0.003 0.000 0.818 173 L CB 1.266 43.327 42.059 0.002 0.000 1.316 173 L HN 0.759 nan 8.230 nan 0.000 0.432 174 R N 1.446 121.938 120.500 -0.014 0.000 2.215 174 R HA 0.651 4.991 4.340 -0.000 0.000 0.336 174 R C -0.872 175.383 176.300 -0.074 0.000 0.996 174 R CA -0.294 55.787 56.100 -0.032 0.000 0.847 174 R CB 0.440 30.729 30.300 -0.018 0.000 1.127 174 R HN 0.720 nan 8.270 nan 0.000 0.465 175 L N 3.242 124.417 121.223 -0.080 0.000 2.468 175 L HA 0.377 4.717 4.340 -0.000 0.000 0.254 175 L C 1.568 178.335 176.870 -0.173 0.000 1.171 175 L CA -1.039 53.733 54.840 -0.114 0.000 0.809 175 L CB 0.546 42.561 42.059 -0.075 0.000 1.155 175 L HN 0.558 nan 8.230 nan 0.000 0.473 176 R N 0.462 120.836 120.500 -0.211 0.000 2.152 176 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 176 R C 2.239 178.468 176.300 -0.119 0.000 1.117 176 R CA 1.452 57.413 56.100 -0.231 0.000 0.981 176 R CB -0.715 29.466 30.300 -0.198 0.000 0.870 176 R HN 0.864 nan 8.270 nan 0.000 0.451 177 S N -1.525 114.126 115.700 -0.082 0.000 2.423 177 S HA -0.001 4.469 4.470 -0.000 0.000 0.231 177 S C 1.566 176.141 174.600 -0.043 0.000 1.014 177 S CA 1.157 59.328 58.200 -0.047 0.000 0.965 177 S CB 0.120 63.299 63.200 -0.035 0.000 0.785 177 S HN 0.451 nan 8.310 nan 0.000 0.495 178 G N 0.906 109.672 108.800 -0.056 0.000 2.232 178 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.226 178 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.226 178 G C -0.110 174.772 174.900 -0.030 0.000 0.996 178 G CA 0.118 45.194 45.100 -0.041 0.000 0.626 178 G HN 0.749 nan 8.290 nan 0.000 0.509 179 E N 0.789 120.972 120.200 -0.029 0.000 2.452 179 E HA 0.395 4.745 4.350 -0.000 0.000 0.261 179 E C 0.360 176.947 176.600 -0.021 0.000 0.987 179 E CA 0.079 56.467 56.400 -0.020 0.000 0.926 179 E CB 0.117 29.806 29.700 -0.017 0.000 0.934 179 E HN 0.365 nan 8.360 nan 0.000 0.452 180 M N 5.008 124.601 119.600 -0.012 0.000 2.044 180 M HA 0.290 4.770 4.480 -0.000 0.000 0.333 180 M C -0.238 176.060 176.300 -0.003 0.000 1.004 180 M CA -0.350 54.945 55.300 -0.009 0.000 0.954 180 M CB 1.415 34.014 32.600 -0.003 0.000 1.468 180 M HN 0.401 nan 8.290 nan 0.000 0.414 181 R N 2.480 122.976 120.500 -0.007 0.000 2.803 181 R HA 0.568 4.908 4.340 -0.000 0.000 0.276 181 R C -1.015 175.275 176.300 -0.017 0.000 0.978 181 R CA -0.692 55.407 56.100 -0.002 0.000 0.939 181 R CB 1.971 32.269 30.300 -0.004 0.000 1.179 181 R HN 0.517 nan 8.270 nan 0.000 0.472 182 K N 1.322 121.708 120.400 -0.024 0.000 2.087 182 K HA 0.536 4.856 4.320 -0.000 0.000 0.255 182 K C -1.094 175.392 176.600 -0.190 0.000 0.988 182 K CA -0.790 55.449 56.287 -0.080 0.000 0.915 182 K CB 1.987 34.412 32.500 -0.125 0.000 1.043 182 K HN 0.241 nan 8.250 nan 0.000 0.457 183 V N 0.765 120.597 119.914 -0.136 0.000 3.206 183 V HA 0.035 4.155 4.120 -0.000 0.000 0.305 183 V C 0.192 176.360 176.094 0.124 0.000 1.257 183 V CA -0.587 61.630 62.300 -0.139 0.000 1.057 183 V CB 2.139 33.916 31.823 -0.077 0.000 1.075 183 V HN 0.806 nan 8.190 nan 0.000 0.443 184 E N 2.028 122.280 120.200 0.087 0.000 2.393 184 E HA -0.117 4.233 4.350 -0.000 0.000 0.201 184 E C 1.167 177.831 176.600 0.106 0.000 1.025 184 E CA 1.012 57.519 56.400 0.177 0.000 0.856 184 E CB -0.441 29.285 29.700 0.044 0.000 0.771 184 E HN 1.192 nan 8.360 nan 0.000 0.526 185 A N 1.916 124.800 122.820 0.106 0.000 2.364 185 A HA -0.229 4.091 4.320 -0.000 0.000 0.288 185 A C 0.426 178.016 177.584 0.010 0.000 1.433 185 A CA 1.408 53.479 52.037 0.057 0.000 0.757 185 A CB -1.394 17.648 19.000 0.071 0.000 1.098 185 A HN 0.271 nan 8.150 nan 0.000 0.380 186 D N -2.564 117.841 120.400 0.008 0.000 3.603 186 D HA 0.128 4.768 4.640 -0.000 0.000 0.284 186 D C -0.579 175.721 176.300 0.000 0.000 1.200 186 D CA 0.684 54.680 54.000 -0.005 0.000 0.850 186 D CB -0.446 40.339 40.800 -0.024 0.000 1.770 186 D HN 1.059 nan 8.370 nan 0.000 0.383 187 C N 1.010 120.314 119.300 0.006 0.000 2.481 187 C HA 0.825 5.285 4.460 -0.000 0.000 0.324 187 C C 0.597 175.596 174.990 0.015 0.000 1.170 187 C CA -1.458 57.564 59.018 0.007 0.000 1.361 187 C CB 0.580 28.319 27.740 -0.003 0.000 1.977 187 C HN 0.021 nan 8.230 nan 0.000 0.459 188 R N 1.371 121.883 120.500 0.020 0.000 2.862 188 R HA 0.400 4.740 4.340 -0.000 0.000 0.267 188 R C 1.001 177.321 176.300 0.035 0.000 0.995 188 R CA 0.960 57.076 56.100 0.028 0.000 1.140 188 R CB 0.164 30.482 30.300 0.030 0.000 1.031 188 R HN 1.022 nan 8.270 nan 0.000 0.459 189 A N -0.916 121.931 122.820 0.045 0.000 1.999 189 A HA 0.225 4.545 4.320 -0.000 0.000 0.190 189 A C -0.625 177.010 177.584 0.085 0.000 1.737 189 A CA 0.440 52.515 52.037 0.062 0.000 1.257 189 A CB -0.117 18.922 19.000 0.065 0.000 1.401 189 A HN 0.685 nan 8.150 nan 0.000 0.430 190 T N 1.172 115.772 114.554 0.076 0.000 0.544 190 T HA -0.064 4.286 4.350 -0.000 0.000 0.774 190 T C -0.383 174.430 174.700 0.188 0.000 0.992 190 T CA 0.327 62.484 62.100 0.095 0.000 4.075 190 T CB -0.909 67.956 68.868 -0.005 0.000 2.302 190 T HN 0.568 nan 8.240 nan 0.000 0.398 191 L N 1.711 123.034 121.223 0.167 0.000 2.454 191 L HA 0.741 5.081 4.340 -0.000 0.000 0.256 191 L C 1.467 178.425 176.870 0.146 0.000 1.136 191 L CA 0.991 55.912 54.840 0.135 0.000 0.804 191 L CB 0.128 42.234 42.059 0.079 0.000 1.181 191 L HN 1.722 nan 8.230 nan 0.000 0.469 192 G N 1.435 110.250 108.800 0.026 0.000 3.285 192 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.685 192 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.685 192 G C -0.309 174.409 174.900 -0.304 0.000 0.938 192 G CA -0.714 44.335 45.100 -0.086 0.000 0.778 192 G HN 0.669 nan 8.290 nan 0.000 0.515 193 E N 0.035 120.079 120.200 -0.259 0.000 2.508 193 E HA 0.261 4.611 4.350 -0.000 0.000 0.266 193 E C 1.135 177.473 176.600 -0.438 0.000 1.010 193 E CA 0.023 56.259 56.400 -0.275 0.000 0.955 193 E CB 0.806 30.355 29.700 -0.251 0.000 0.946 193 E HN 1.439 nan 8.360 nan 0.000 0.454 194 V N 3.295 122.993 119.914 -0.360 0.000 2.599 194 V HA 0.221 4.341 4.120 -0.000 0.000 0.300 194 V C 1.017 177.074 176.094 -0.061 0.000 1.034 194 V CA 0.620 62.807 62.300 -0.189 0.000 1.115 194 V CB 0.101 31.979 31.823 0.090 0.000 0.934 194 V HN 0.714 nan 8.190 nan 0.000 0.485 195 G N 4.997 113.791 108.800 -0.009 0.000 2.597 195 G HA2 0.053 4.013 3.960 -0.000 0.000 0.283 195 G HA3 0.053 4.013 3.960 -0.000 0.000 0.283 195 G C 0.531 175.436 174.900 0.008 0.000 1.319 195 G CA 0.742 45.842 45.100 -0.001 0.000 1.054 195 G HN 1.534 nan 8.290 nan 0.000 0.583 196 N N -2.772 115.935 118.700 0.011 0.000 2.468 196 N HA -0.294 4.446 4.740 -0.000 0.000 0.201 196 N C 1.479 177.005 175.510 0.027 0.000 0.643 196 N CA 2.373 55.435 53.050 0.020 0.000 1.579 196 N CB -1.282 37.214 38.487 0.015 0.000 1.556 196 N HN 2.147 nan 8.380 nan 0.000 0.384 197 A N -0.255 122.591 122.820 0.042 0.000 2.097 197 A HA -0.292 4.027 4.320 -0.000 0.000 0.229 197 A C 0.195 177.833 177.584 0.089 0.000 0.571 197 A CA 2.253 54.325 52.037 0.057 0.000 1.156 197 A CB -2.314 16.700 19.000 0.023 0.000 1.413 197 A HN 0.939 nan 8.150 nan 0.000 0.705 198 E N 0.045 120.287 120.200 0.070 0.000 1.842 198 E HA 0.396 4.746 4.350 -0.000 0.000 0.278 198 E C 0.328 176.993 176.600 0.109 0.000 1.171 198 E CA 0.607 57.046 56.400 0.064 0.000 1.127 198 E CB -0.364 29.354 29.700 0.030 0.000 1.100 198 E HN 0.975 nan 8.360 nan 0.000 0.456 199 H N 3.038 122.112 119.070 0.006 0.000 3.429 199 H HA 0.131 4.687 4.556 -0.000 0.000 0.230 199 H C 1.501 176.839 175.328 0.017 0.000 0.948 199 H CA 0.403 56.456 56.048 0.008 0.000 1.035 199 H CB 0.193 29.968 29.762 0.021 0.000 1.350 199 H HN 0.393 nan 8.280 nan 0.000 0.600 200 M N 0.785 120.402 119.600 0.028 0.000 2.659 200 M HA 0.174 4.654 4.480 -0.000 0.000 0.243 200 M C 0.345 176.616 176.300 -0.049 0.000 1.111 200 M CA 0.917 56.199 55.300 -0.029 0.000 1.070 200 M CB 0.117 32.754 32.600 0.062 0.000 1.525 200 M HN 0.182 nan 8.290 nan 0.000 0.517 201 L N 1.510 122.708 121.223 -0.041 0.000 2.558 201 L HA 0.140 4.480 4.340 -0.000 0.000 0.225 201 L C 1.161 178.002 176.870 -0.048 0.000 1.128 201 L CA -0.069 54.754 54.840 -0.029 0.000 0.868 201 L CB -0.586 41.467 42.059 -0.009 0.000 1.006 201 L HN 0.470 nan 8.230 nan 0.000 0.454 202 R N 0.013 120.455 120.500 -0.096 0.000 2.438 202 R HA 0.148 4.488 4.340 -0.000 0.000 0.287 202 R C 0.402 176.662 176.300 -0.067 0.000 1.077 202 R CA -0.174 55.873 56.100 -0.088 0.000 1.034 202 R CB 1.309 31.521 30.300 -0.147 0.000 0.993 202 R HN -0.144 nan 8.270 nan 0.000 0.459 203 V N 5.207 125.102 119.914 -0.031 0.000 3.578 203 V HA 0.068 4.188 4.120 -0.000 0.000 0.290 203 V C 1.370 177.448 176.094 -0.027 0.000 1.376 203 V CA 0.320 62.607 62.300 -0.023 0.000 1.083 203 V CB -0.911 30.916 31.823 0.007 0.000 0.911 203 V HN 1.075 nan 8.190 nan 0.000 0.433 204 L N -0.081 121.130 121.223 -0.020 0.000 3.497 204 L HA -0.388 3.952 4.340 -0.000 0.000 0.054 204 L C 1.762 178.617 176.870 -0.024 0.000 4.400 204 L CA 1.668 56.494 54.840 -0.023 0.000 0.545 204 L CB -1.922 40.100 42.059 -0.062 0.000 3.530 204 L HN 0.536 nan 8.230 nan 0.000 0.785 205 G N -0.184 108.591 108.800 -0.041 0.000 2.561 205 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.203 205 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.203 205 G C 0.018 174.880 174.900 -0.065 0.000 1.101 205 G CA 0.514 45.605 45.100 -0.016 0.000 0.711 205 G HN 0.751 nan 8.290 nan 0.000 0.511 206 K N -0.301 120.020 120.400 -0.132 0.000 2.439 206 K HA 0.886 5.206 4.320 -0.000 0.000 0.260 206 K C 1.226 177.697 176.600 -0.214 0.000 1.032 206 K CA -0.068 56.122 56.287 -0.162 0.000 0.882 206 K CB 1.597 33.992 32.500 -0.175 0.000 1.420 206 K HN 0.714 nan 8.250 nan 0.000 0.455 207 A N 0.866 123.577 122.820 -0.181 0.000 1.877 207 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 207 A C 2.103 179.536 177.584 -0.250 0.000 1.186 207 A CA 2.015 53.949 52.037 -0.171 0.000 0.620 207 A CB -1.609 17.323 19.000 -0.115 0.000 0.822 207 A HN 0.913 nan 8.150 nan 0.000 0.443 208 G N -0.711 107.902 108.800 -0.311 0.000 2.479 208 G HA2 0.030 3.990 3.960 -0.000 0.000 0.220 208 G HA3 0.030 3.990 3.960 -0.000 0.000 0.220 208 G C 1.509 175.875 174.900 -0.890 0.000 1.115 208 G CA 1.273 46.124 45.100 -0.414 0.000 0.757 208 G HN 0.824 nan 8.290 nan 0.000 0.560 209 A N 0.482 122.666 122.820 -1.060 0.000 2.066 209 A HA 0.480 4.800 4.320 -0.000 0.000 0.218 209 A C 2.595 179.796 177.584 -0.638 0.000 1.157 209 A CA 1.772 52.965 52.037 -1.406 0.000 0.670 209 A CB -0.262 18.316 19.000 -0.703 0.000 0.804 209 A HN 0.599 nan 8.150 nan 0.000 0.453 210 A N -0.665 121.945 122.820 -0.351 0.000 1.984 210 A HA 0.075 4.395 4.320 -0.000 0.000 0.214 210 A C 2.153 179.708 177.584 -0.049 0.000 1.173 210 A CA 0.539 52.501 52.037 -0.125 0.000 0.673 210 A CB -0.231 18.715 19.000 -0.090 0.000 0.830 210 A HN 0.311 nan 8.150 nan 0.000 0.453 211 R N -0.169 120.276 120.500 -0.091 0.000 2.070 211 R HA -0.163 4.177 4.340 -0.000 0.000 0.233 211 R C 1.726 178.117 176.300 0.151 0.000 1.137 211 R CA 1.596 57.709 56.100 0.021 0.000 0.945 211 R CB -1.260 29.042 30.300 0.003 0.000 0.845 211 R HN 0.908 nan 8.270 nan 0.000 0.430 212 W N 1.900 123.238 121.300 0.064 0.000 3.316 212 W HA 0.176 4.836 4.660 -0.000 0.000 0.258 212 W C 0.755 177.331 176.519 0.096 0.000 1.330 212 W CA -0.812 56.585 57.345 0.087 0.000 1.595 212 W CB -0.701 28.809 29.460 0.084 0.000 1.088 212 W HN -0.056 nan 8.180 nan 0.000 0.734 213 R N -0.334 120.403 120.500 0.395 0.000 1.776 213 R HA 0.499 4.839 4.340 -0.000 0.000 0.146 213 R C 1.420 177.843 176.300 0.206 0.000 2.057 213 R CA 0.675 56.950 56.100 0.291 0.000 1.641 213 R CB -0.495 29.939 30.300 0.224 0.000 1.256 213 R HN 0.085 nan 8.270 nan 0.000 0.478 214 G N 0.065 108.956 108.800 0.153 0.000 5.070 214 G HA2 0.222 4.182 3.960 -0.000 0.000 0.249 214 G HA3 0.222 4.182 3.960 -0.000 0.000 0.249 214 G C -1.018 173.946 174.900 0.108 0.000 0.931 214 G CA -0.259 44.917 45.100 0.126 0.000 0.753 214 G HN 0.067 nan 8.290 nan 0.000 0.320 215 V N 2.492 122.463 119.914 0.095 0.000 2.370 215 V HA 0.501 4.621 4.120 -0.000 0.000 0.279 215 V C -0.023 176.123 176.094 0.087 0.000 1.029 215 V CA -1.163 61.191 62.300 0.091 0.000 0.870 215 V CB 1.217 33.074 31.823 0.056 0.000 0.984 215 V HN 0.202 nan 8.190 nan 0.000 0.451 216 R N 4.345 124.922 120.500 0.128 0.000 2.490 216 R HA 0.399 4.739 4.340 -0.000 0.000 0.278 216 R C -2.431 173.944 176.300 0.126 0.000 1.069 216 R CA -2.056 54.119 56.100 0.124 0.000 1.080 216 R CB 0.203 30.586 30.300 0.139 0.000 1.030 216 R HN 0.376 nan 8.270 nan 0.000 0.491 217 P HA -0.023 nan 4.420 nan 0.000 0.271 217 P C -0.522 176.803 177.300 0.042 0.000 1.228 217 P CA 0.500 63.615 63.100 0.026 0.000 0.797 217 P CB 0.418 32.134 31.700 0.027 0.000 0.914 218 T N -0.307 114.208 114.554 -0.065 0.000 2.881 218 T HA 0.426 4.776 4.350 -0.000 0.000 0.290 218 T C -0.737 173.951 174.700 -0.020 0.000 1.000 218 T CA -0.541 61.487 62.100 -0.118 0.000 0.978 218 T CB 1.036 69.672 68.868 -0.387 0.000 0.997 218 T HN -0.014 nan 8.240 nan 0.000 0.443 219 V N 3.868 123.809 119.914 0.045 0.000 2.347 219 V HA 0.424 4.544 4.120 -0.000 0.000 0.280 219 V C 0.223 176.308 176.094 -0.014 0.000 1.021 219 V CA -1.106 61.202 62.300 0.014 0.000 0.847 219 V CB 0.783 32.620 31.823 0.023 0.000 0.990 219 V HN 0.731 nan 8.190 nan 0.000 0.444 220 R N 3.019 123.497 120.500 -0.038 0.000 2.490 220 R HA 0.418 4.758 4.340 -0.000 0.000 0.280 220 R C 1.635 177.834 176.300 -0.167 0.000 1.077 220 R CA 0.291 56.353 56.100 -0.063 0.000 1.065 220 R CB 0.294 30.584 30.300 -0.016 0.000 1.003 220 R HN 0.782 nan 8.270 nan 0.000 0.470 221 G N 0.405 108.981 108.800 -0.373 0.000 2.513 221 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.219 221 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.219 221 G C 1.344 176.060 174.900 -0.307 0.000 1.160 221 G CA 1.571 46.191 45.100 -0.800 0.000 0.767 221 G HN 0.637 nan 8.290 nan 0.000 0.571 222 T N 0.860 115.307 114.554 -0.179 0.000 2.897 222 T HA 0.083 4.433 4.350 -0.000 0.000 0.271 222 T C 2.376 177.012 174.700 -0.106 0.000 1.084 222 T CA 1.788 63.779 62.100 -0.181 0.000 1.123 222 T CB -0.382 68.404 68.868 -0.135 0.000 0.865 222 T HN 0.354 nan 8.240 nan 0.000 0.496 223 A N 0.681 123.447 122.820 -0.090 0.000 2.206 223 A HA 0.385 4.705 4.320 -0.000 0.000 0.211 223 A C 1.163 178.712 177.584 -0.059 0.000 1.158 223 A CA 0.357 52.358 52.037 -0.060 0.000 0.761 223 A CB -0.501 18.472 19.000 -0.046 0.000 0.801 223 A HN 0.785 nan 8.150 nan 0.000 0.473 224 M N -2.508 117.046 119.600 -0.076 0.000 2.821 224 M HA 0.522 5.002 4.480 -0.000 0.000 0.294 224 M C -0.875 175.400 176.300 -0.041 0.000 1.195 224 M CA -0.874 54.396 55.300 -0.050 0.000 0.784 224 M CB 0.683 33.259 32.600 -0.041 0.000 1.755 224 M HN 0.002 nan 8.290 nan 0.000 0.477 225 N N -0.014 118.670 118.700 -0.028 0.000 2.495 225 N HA 0.370 5.110 4.740 -0.000 0.000 0.280 225 N C -2.289 173.208 175.510 -0.021 0.000 1.168 225 N CA -1.383 51.651 53.050 -0.027 0.000 0.978 225 N CB 1.007 39.479 38.487 -0.025 0.000 1.191 225 N HN 0.396 nan 8.380 nan 0.000 0.497 226 P HA -0.239 nan 4.420 nan 0.000 0.215 226 P C 1.323 178.601 177.300 -0.037 0.000 1.163 226 P CA 1.331 64.415 63.100 -0.028 0.000 0.894 226 P CB -0.016 31.666 31.700 -0.029 0.000 0.791 227 V N -0.173 119.719 119.914 -0.036 0.000 2.236 227 V HA -0.346 3.774 4.120 -0.000 0.000 0.255 227 V C 1.913 177.969 176.094 -0.064 0.000 1.068 227 V CA 2.593 64.867 62.300 -0.044 0.000 1.044 227 V CB -1.960 29.841 31.823 -0.036 0.000 0.653 227 V HN 0.102 nan 8.190 nan 0.000 0.448 228 D N -0.589 119.779 120.400 -0.053 0.000 2.081 228 D HA -0.099 4.541 4.640 -0.000 0.000 0.194 228 D C 1.166 177.407 176.300 -0.098 0.000 0.986 228 D CA 1.807 55.767 54.000 -0.068 0.000 0.837 228 D CB -0.329 40.451 40.800 -0.033 0.000 0.985 228 D HN 0.628 nan 8.370 nan 0.000 0.448 229 H N -0.052 118.924 119.070 -0.158 0.000 2.524 229 H HA 0.184 4.740 4.556 -0.000 0.000 0.353 229 H C -1.949 173.277 175.328 -0.170 0.000 1.136 229 H CA -1.918 54.011 56.048 -0.198 0.000 1.193 229 H CB 2.727 32.389 29.762 -0.167 0.000 1.558 229 H HN -0.293 nan 8.280 nan 0.000 0.515 230 P HA -0.071 nan 4.420 nan 0.000 0.221 230 P C 0.634 177.972 177.300 0.063 0.000 1.145 230 P CA 1.350 64.352 63.100 -0.164 0.000 0.795 230 P CB 0.149 31.668 31.700 -0.302 0.000 0.775 231 H N -1.376 117.870 119.070 0.294 0.000 2.415 231 H HA 0.147 4.703 4.556 -0.000 0.000 0.297 231 H C 1.195 176.412 175.328 -0.185 0.000 1.048 231 H CA -0.014 55.987 56.048 -0.077 0.000 1.365 231 H CB -0.520 29.105 29.762 -0.228 0.000 1.421 231 H HN 0.045 nan 8.280 nan 0.000 0.533 232 G N 1.897 110.728 108.800 0.052 0.000 2.629 232 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.332 232 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.332 232 G C 0.566 175.417 174.900 -0.081 0.000 0.255 232 G CA 0.527 45.608 45.100 -0.030 0.000 1.157 232 G HN 0.449 nan 8.290 nan 0.000 0.437 233 G N 1.051 109.773 108.800 -0.131 0.000 2.537 233 G HA2 0.654 4.614 3.960 -0.000 0.000 0.273 233 G HA3 0.654 4.614 3.960 -0.000 0.000 0.273 233 G C 0.916 175.769 174.900 -0.079 0.000 1.189 233 G CA 0.113 45.127 45.100 -0.143 0.000 0.881 233 G HN 0.772 nan 8.290 nan 0.000 0.535 234 G N -0.623 108.140 108.800 -0.062 0.000 2.935 234 G HA2 0.326 4.286 3.960 -0.000 0.000 0.157 234 G HA3 0.326 4.286 3.960 -0.000 0.000 0.157 234 G C -0.322 174.562 174.900 -0.027 0.000 1.712 234 G CA -0.263 44.815 45.100 -0.038 0.000 1.071 234 G HN 0.508 nan 8.290 nan 0.000 0.539 235 E N 0.448 120.637 120.200 -0.018 0.000 2.070 235 E HA 0.479 4.829 4.350 -0.000 0.000 0.282 235 E C 0.343 176.937 176.600 -0.009 0.000 1.104 235 E CA 0.875 57.267 56.400 -0.013 0.000 0.876 235 E CB 0.289 29.983 29.700 -0.010 0.000 1.055 235 E HN 1.064 nan 8.360 nan 0.000 0.401 236 G N 3.729 112.523 108.800 -0.009 0.000 2.894 236 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.263 236 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.263 236 G C 0.513 175.413 174.900 0.001 0.000 1.013 236 G CA -0.011 45.087 45.100 -0.004 0.000 1.226 236 G HN 0.607 nan 8.290 nan 0.000 0.563 237 R N -0.033 120.466 120.500 -0.001 0.000 3.176 237 R HA -0.390 3.950 4.340 -0.000 0.000 0.242 237 R C 1.428 177.741 176.300 0.021 0.000 0.813 237 R CA 2.221 58.326 56.100 0.009 0.000 1.271 237 R CB -1.425 28.883 30.300 0.014 0.000 0.686 237 R HN 1.392 nan 8.270 nan 0.000 0.571 238 N N -1.861 116.864 118.700 0.041 0.000 5.495 238 N HA -0.203 4.537 4.740 -0.000 0.000 0.335 238 N C -0.127 175.474 175.510 0.153 0.000 0.914 238 N CA 1.788 54.878 53.050 0.067 0.000 1.149 238 N CB -0.533 37.969 38.487 0.025 0.000 0.791 238 N HN 0.408 nan 8.380 nan 0.000 0.517 239 F N -2.425 117.489 119.950 -0.060 0.000 4.491 239 F HA 0.423 4.950 4.527 -0.000 0.000 0.293 239 F C 0.829 176.584 175.800 -0.075 0.000 0.785 239 F CA 1.335 59.285 58.000 -0.084 0.000 0.759 239 F CB -0.267 38.666 39.000 -0.112 0.000 1.978 239 F HN 0.976 nan 8.300 nan 0.000 0.416 240 G N 2.076 111.168 108.800 0.488 0.000 2.154 240 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.186 240 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.186 240 G C -0.560 174.392 174.900 0.087 0.000 1.000 240 G CA -0.041 45.166 45.100 0.179 0.000 0.664 240 G HN 0.426 nan 8.290 nan 0.000 0.513 241 K N 0.726 121.243 120.400 0.195 0.000 2.164 241 K HA 0.478 4.798 4.320 -0.000 0.000 0.258 241 K C -0.251 176.480 176.600 0.219 0.000 0.951 241 K CA -1.050 55.284 56.287 0.078 0.000 0.844 241 K CB 1.030 33.556 32.500 0.045 0.000 1.099 241 K HN 0.257 nan 8.250 nan 0.000 0.435 242 H N 2.352 121.559 119.070 0.228 0.000 3.004 242 H HA 0.047 4.603 4.556 -0.000 0.000 0.316 242 H C -2.154 173.364 175.328 0.316 0.000 1.014 242 H CA -1.611 54.564 56.048 0.210 0.000 1.454 242 H CB -0.156 29.687 29.762 0.134 0.000 1.472 242 H HN 0.221 nan 8.280 nan 0.000 0.571 243 P HA 0.052 nan 4.420 nan 0.000 0.271 243 P C -0.500 177.057 177.300 0.430 0.000 1.220 243 P CA 0.038 63.481 63.100 0.571 0.000 0.768 243 P CB 0.713 32.604 31.700 0.319 0.000 0.848 244 V N -0.634 119.528 119.914 0.413 0.000 3.258 244 V HA 0.666 4.786 4.120 -0.000 0.000 0.299 244 V C 0.018 176.125 176.094 0.021 0.000 1.376 244 V CA -0.992 61.401 62.300 0.154 0.000 1.063 244 V CB 1.256 33.141 31.823 0.103 0.000 1.103 244 V HN 0.588 nan 8.190 nan 0.000 0.451 245 T N -1.762 112.829 114.554 0.061 0.000 2.726 245 T HA 0.437 4.787 4.350 -0.000 0.000 0.294 245 T C -1.869 172.762 174.700 -0.115 0.000 1.013 245 T CA -0.991 61.168 62.100 0.099 0.000 0.996 245 T CB 0.683 69.698 68.868 0.245 0.000 1.016 245 T HN 0.678 nan 8.240 nan 0.000 0.529 246 P HA 0.097 nan 4.420 nan 0.000 0.250 246 P C -0.246 176.556 177.300 -0.830 0.000 1.239 246 P CA 0.632 63.225 63.100 -0.845 0.000 0.756 246 P CB -0.185 30.964 31.700 -0.917 0.000 1.013 247 W N -1.264 119.903 121.300 -0.220 0.000 1.832 247 W HA 0.359 5.019 4.660 -0.000 0.000 0.297 247 W C 0.384 176.836 176.519 -0.112 0.000 0.891 247 W CA -0.470 56.791 57.345 -0.140 0.000 2.000 247 W CB 0.129 29.537 29.460 -0.086 0.000 1.081 247 W HN 0.014 nan 8.180 nan 0.000 0.499 248 G N 2.241 111.051 108.800 0.016 0.000 2.367 248 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.295 248 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.295 248 G C -0.828 174.110 174.900 0.064 0.000 1.019 248 G CA 0.290 45.403 45.100 0.021 0.000 1.224 248 G HN 0.083 nan 8.290 nan 0.000 0.510 249 V N 1.364 121.323 119.914 0.074 0.000 2.623 249 V HA 0.389 4.509 4.120 -0.000 0.000 0.304 249 V C 0.293 176.433 176.094 0.078 0.000 1.054 249 V CA -1.461 60.882 62.300 0.071 0.000 0.882 249 V CB 1.997 33.864 31.823 0.073 0.000 1.002 249 V HN 0.530 nan 8.190 nan 0.000 0.424 250 Q N 2.262 122.102 119.800 0.066 0.000 2.292 250 Q HA 0.015 4.355 4.340 -0.000 0.000 0.290 250 Q C 1.027 177.074 176.000 0.078 0.000 1.161 250 Q CA 0.318 56.165 55.803 0.074 0.000 0.974 250 Q CB 0.432 29.197 28.738 0.044 0.000 1.136 250 Q HN 0.829 nan 8.270 nan 0.000 0.398 251 T N 2.740 117.358 114.554 0.107 0.000 2.639 251 T HA -0.089 4.261 4.350 -0.000 0.000 0.261 251 T C 0.333 175.079 174.700 0.078 0.000 1.053 251 T CA 1.025 63.187 62.100 0.103 0.000 1.158 251 T CB 0.174 69.127 68.868 0.141 0.000 0.863 251 T HN 0.433 nan 8.240 nan 0.000 0.413 252 K N 1.139 121.586 120.400 0.079 0.000 2.316 252 K HA 0.432 4.752 4.320 -0.000 0.000 0.289 252 K C 0.882 177.505 176.600 0.039 0.000 1.070 252 K CA 0.307 56.626 56.287 0.054 0.000 0.928 252 K CB 0.979 33.510 32.500 0.052 0.000 1.039 252 K HN 0.457 nan 8.250 nan 0.000 0.480 253 G N 2.681 111.498 108.800 0.028 0.000 2.659 253 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.202 253 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.202 253 G C -0.290 174.618 174.900 0.013 0.000 1.186 253 G CA -0.661 44.450 45.100 0.017 0.000 0.783 253 G HN 0.419 nan 8.290 nan 0.000 0.521 254 K N 1.684 122.094 120.400 0.017 0.000 2.447 254 K HA 0.302 4.622 4.320 -0.000 0.000 0.281 254 K C 1.194 177.800 176.600 0.009 0.000 1.031 254 K CA 0.085 56.379 56.287 0.012 0.000 1.019 254 K CB 1.509 34.018 32.500 0.015 0.000 0.918 254 K HN 0.273 nan 8.250 nan 0.000 0.476 255 K N 0.842 121.244 120.400 0.003 0.000 1.965 255 K HA -0.154 4.166 4.320 -0.000 0.000 0.214 255 K C 0.982 177.581 176.600 -0.002 0.000 1.046 255 K CA 2.374 58.661 56.287 0.000 0.000 0.944 255 K CB -0.334 32.163 32.500 -0.004 0.000 0.726 255 K HN 0.989 nan 8.250 nan 0.000 0.441 256 T N -2.837 111.713 114.554 -0.006 0.000 5.979 256 T HA -0.247 4.103 4.350 -0.000 0.000 0.273 256 T C -0.070 174.621 174.700 -0.015 0.000 2.195 256 T CA 1.009 63.102 62.100 -0.012 0.000 3.693 256 T CB -1.830 67.031 68.868 -0.011 0.000 0.944 256 T HN 0.369 nan 8.240 nan 0.000 1.117 257 R N 1.020 121.512 120.500 -0.013 0.000 2.267 257 R HA 0.548 4.888 4.340 -0.000 0.000 0.319 257 R C -0.877 175.412 176.300 -0.018 0.000 1.067 257 R CA 0.206 56.298 56.100 -0.014 0.000 0.936 257 R CB 0.446 30.739 30.300 -0.012 0.000 1.006 257 R HN 0.307 nan 8.270 nan 0.000 0.452 258 S N 4.441 120.129 115.700 -0.020 0.000 2.216 258 S HA 0.161 4.631 4.470 -0.000 0.000 0.156 258 S C -0.130 174.457 174.600 -0.022 0.000 1.665 258 S CA -0.763 57.424 58.200 -0.022 0.000 1.262 258 S CB 0.532 63.718 63.200 -0.024 0.000 1.207 258 S HN 0.712 nan 8.310 nan 0.000 0.427 259 N N 2.317 121.004 118.700 -0.022 0.000 2.530 259 N HA 0.142 4.882 4.740 -0.000 0.000 0.216 259 N C 1.037 176.528 175.510 -0.033 0.000 1.031 259 N CA 0.551 53.587 53.050 -0.022 0.000 1.063 259 N CB 0.070 38.548 38.487 -0.015 0.000 1.346 259 N HN 0.516 nan 8.380 nan 0.000 0.515 260 K N -0.113 120.260 120.400 -0.044 0.000 3.595 260 K HA -0.258 4.062 4.320 -0.000 0.000 0.284 260 K C 1.398 177.951 176.600 -0.078 0.000 1.150 260 K CA 1.465 57.717 56.287 -0.058 0.000 1.056 260 K CB -0.758 31.715 32.500 -0.045 0.000 1.354 260 K HN 0.229 nan 8.250 nan 0.000 0.448 261 R N 0.529 120.989 120.500 -0.066 0.000 2.075 261 R HA -0.034 4.306 4.340 -0.000 0.000 0.226 261 R C 1.853 178.068 176.300 -0.141 0.000 1.114 261 R CA 1.959 58.011 56.100 -0.079 0.000 0.972 261 R CB -0.034 30.247 30.300 -0.032 0.000 0.869 261 R HN 0.420 nan 8.270 nan 0.000 0.437 262 T N -2.480 112.017 114.554 -0.096 0.000 3.086 262 T HA 0.086 4.436 4.350 -0.000 0.000 0.250 262 T C 0.756 175.356 174.700 -0.167 0.000 1.074 262 T CA 0.118 62.161 62.100 -0.095 0.000 0.988 262 T CB 0.222 69.153 68.868 0.106 0.000 0.988 262 T HN 0.056 nan 8.240 nan 0.000 0.530 263 D N 2.165 122.470 120.400 -0.157 0.000 2.221 263 D HA -0.076 4.564 4.640 -0.000 0.000 0.204 263 D C 1.931 178.112 176.300 -0.199 0.000 0.982 263 D CA 0.982 54.904 54.000 -0.130 0.000 0.857 263 D CB -0.177 40.564 40.800 -0.098 0.000 0.934 263 D HN 0.485 nan 8.370 nan 0.000 0.475 264 K N 0.764 120.941 120.400 -0.370 0.000 2.089 264 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 264 K C 1.220 177.594 176.600 -0.376 0.000 1.048 264 K CA 1.289 57.297 56.287 -0.465 0.000 0.926 264 K CB -0.801 31.242 32.500 -0.761 0.000 0.714 264 K HN 0.238 nan 8.250 nan 0.000 0.448 265 F N 0.668 120.546 119.950 -0.120 0.000 2.693 265 F HA 0.307 4.834 4.527 -0.000 0.000 0.303 265 F C 0.101 175.836 175.800 -0.108 0.000 1.143 265 F CA -0.594 57.314 58.000 -0.155 0.000 1.389 265 F CB 0.087 38.995 39.000 -0.153 0.000 1.060 265 F HN -0.137 nan 8.300 nan 0.000 0.535 266 I N 0.524 121.110 120.570 0.027 0.000 2.362 266 I HA 0.154 4.324 4.170 -0.000 0.000 0.289 266 I C 0.572 176.687 176.117 -0.004 0.000 0.994 266 I CA -0.431 60.877 61.300 0.013 0.000 1.158 266 I CB 1.822 39.820 38.000 -0.002 0.000 1.315 266 I HN -0.093 nan 8.210 nan 0.000 0.451 267 V N 5.016 124.931 119.914 0.002 0.000 2.521 267 V HA 0.218 4.338 4.120 -0.000 0.000 0.239 267 V C 0.851 176.943 176.094 -0.003 0.000 1.053 267 V CA 0.487 62.786 62.300 -0.001 0.000 1.073 267 V CB -0.161 31.664 31.823 0.004 0.000 0.746 267 V HN 0.659 nan 8.190 nan 0.000 0.476 268 R N -0.153 120.345 120.500 -0.002 0.000 2.628 268 R HA 0.417 4.757 4.340 -0.000 0.000 0.288 268 R C 0.559 176.856 176.300 -0.005 0.000 0.980 268 R CA -0.731 55.367 56.100 -0.004 0.000 0.891 268 R CB 1.981 32.280 30.300 -0.002 0.000 1.188 268 R HN 0.105 nan 8.270 nan 0.000 0.450 269 R N 1.749 122.245 120.500 -0.006 0.000 1.369 269 R HA 0.081 4.421 4.340 -0.000 0.000 0.097 269 R C 0.295 176.591 176.300 -0.007 0.000 0.565 269 R CA 0.873 56.970 56.100 -0.006 0.000 1.907 269 R CB -0.054 30.242 30.300 -0.006 0.000 0.513 269 R HN 0.595 nan 8.270 nan 0.000 0.743 270 R N -0.012 120.484 120.500 -0.006 0.000 2.604 270 R HA 0.228 4.568 4.340 -0.000 0.000 0.261 270 R C -1.356 174.941 176.300 -0.004 0.000 1.080 270 R CA -0.173 55.923 56.100 -0.007 0.000 0.917 270 R CB 1.468 31.763 30.300 -0.008 0.000 1.252 270 R HN 0.393 nan 8.270 nan 0.000 0.456 271 S N 0.000 115.698 115.700 -0.004 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 271 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 271 S CB 0.000 63.200 63.200 0.000 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517