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 3ofq_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 -0.010 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 2 V N -1.882 118.026 119.914 -0.010 0.000 4.960 2 V HA 0.726 4.846 4.120 -0.000 0.000 0.172 2 V C 0.459 176.547 176.094 -0.010 0.000 1.014 2 V CA 0.092 62.386 62.300 -0.010 0.000 1.452 2 V CB -0.570 31.248 31.823 -0.008 0.000 2.245 2 V HN 2.032 nan 8.190 nan 0.000 0.371 3 V N -0.115 119.794 119.914 -0.008 0.000 3.167 3 V HA -0.049 4.071 4.120 -0.000 0.000 0.458 3 V C -0.573 175.519 176.094 -0.004 0.000 0.682 3 V CA -0.614 61.682 62.300 -0.007 0.000 1.996 3 V CB -1.004 30.815 31.823 -0.006 0.000 2.467 3 V HN 0.860 nan 8.190 nan 0.000 0.494 4 K N 1.775 122.172 120.400 -0.005 0.000 2.526 4 K HA 0.882 5.202 4.320 -0.000 0.000 0.256 4 K C -0.660 175.941 176.600 0.002 0.000 1.035 4 K CA -0.327 55.958 56.287 -0.004 0.000 1.011 4 K CB 1.380 33.872 32.500 -0.014 0.000 1.343 4 K HN 0.767 nan 8.250 nan 0.000 0.510 5 C N 1.244 120.545 119.300 0.003 0.000 2.482 5 C HA 0.353 4.813 4.460 -0.000 0.000 0.317 5 C C -0.503 174.487 174.990 0.001 0.000 1.197 5 C CA -1.351 57.673 59.018 0.011 0.000 1.432 5 C CB 0.960 28.718 27.740 0.030 0.000 2.062 5 C HN 0.643 nan 8.230 nan 0.000 0.471 6 K N 2.219 122.620 120.400 0.002 0.000 2.380 6 K HA 0.135 4.455 4.320 -0.000 0.000 0.267 6 K C -2.231 174.370 176.600 0.000 0.000 0.990 6 K CA -0.666 55.618 56.287 -0.004 0.000 0.946 6 K CB 0.251 32.750 32.500 -0.001 0.000 0.937 6 K HN 0.345 nan 8.250 nan 0.000 0.491 7 P HA -0.009 nan 4.420 nan 0.000 0.238 7 P C -0.056 177.249 177.300 0.009 0.000 1.714 7 P CA 0.319 63.418 63.100 -0.001 0.000 0.908 7 P CB -0.601 31.090 31.700 -0.014 0.000 1.893 8 T N -1.972 112.591 114.554 0.014 0.000 3.341 8 T HA 0.405 4.755 4.350 -0.000 0.000 0.234 8 T C -0.091 174.623 174.700 0.024 0.000 0.890 8 T CA -0.350 61.761 62.100 0.017 0.000 0.952 8 T CB -1.254 67.624 68.868 0.016 0.000 1.146 8 T HN 0.204 nan 8.240 nan 0.000 0.591 9 S N -0.640 115.075 115.700 0.026 0.000 3.135 9 S HA 0.117 4.587 4.470 -0.000 0.000 0.221 9 S C -3.501 171.122 174.600 0.039 0.000 0.534 9 S CA -1.450 56.768 58.200 0.031 0.000 0.724 9 S CB -0.979 62.242 63.200 0.035 0.000 0.890 9 S HN 0.264 nan 8.310 nan 0.000 0.669 10 P HA 0.428 nan 4.420 nan 0.000 0.265 10 P C 1.280 178.601 177.300 0.034 0.000 1.193 10 P CA 1.630 64.756 63.100 0.043 0.000 0.765 10 P CB 0.098 31.814 31.700 0.027 0.000 0.823 11 G N 2.452 111.275 108.800 0.038 0.000 2.157 11 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.239 11 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.239 11 G C 0.992 175.916 174.900 0.039 0.000 0.982 11 G CA -0.130 44.975 45.100 0.010 0.000 0.650 11 G HN 0.563 nan 8.290 nan 0.000 0.527 12 R N -0.632 119.909 120.500 0.069 0.000 2.562 12 R HA 0.215 4.555 4.340 -0.000 0.000 0.191 12 R C 2.303 178.649 176.300 0.076 0.000 0.835 12 R CA 0.549 56.691 56.100 0.070 0.000 1.036 12 R CB -0.297 30.037 30.300 0.057 0.000 1.437 12 R HN 0.355 nan 8.270 nan 0.000 0.654 13 R N 0.666 121.214 120.500 0.080 0.000 2.228 13 R HA -0.214 4.126 4.340 -0.000 0.000 0.264 13 R C 1.170 177.424 176.300 -0.077 0.000 1.179 13 R CA 2.146 58.253 56.100 0.012 0.000 0.998 13 R CB -0.333 29.987 30.300 0.032 0.000 0.885 13 R HN 0.421 nan 8.270 nan 0.000 0.466 14 H N -1.135 117.929 119.070 -0.010 0.000 2.681 14 H HA 0.172 4.728 4.556 -0.000 0.000 0.268 14 H C 0.281 175.602 175.328 -0.012 0.000 0.967 14 H CA 0.210 56.249 56.048 -0.014 0.000 1.233 14 H CB 0.435 30.184 29.762 -0.022 0.000 1.445 14 H HN -0.023 nan 8.280 nan 0.000 0.494 15 V N 3.074 123.057 119.914 0.116 0.000 2.726 15 V HA -0.123 3.997 4.120 -0.000 0.000 0.304 15 V C 0.441 176.563 176.094 0.047 0.000 1.115 15 V CA 0.607 62.948 62.300 0.069 0.000 1.264 15 V CB 0.623 32.488 31.823 0.070 0.000 0.867 15 V HN 0.012 nan 8.190 nan 0.000 0.498 16 V N 6.483 126.418 119.914 0.035 0.000 2.378 16 V HA 0.442 4.562 4.120 -0.000 0.000 0.288 16 V C 0.117 176.221 176.094 0.016 0.000 1.016 16 V CA -0.704 61.606 62.300 0.017 0.000 0.840 16 V CB 1.718 33.544 31.823 0.005 0.000 0.994 16 V HN 0.774 nan 8.190 nan 0.000 0.431 17 K N 4.169 124.578 120.400 0.015 0.000 2.358 17 K HA 0.467 4.787 4.320 -0.000 0.000 0.260 17 K C -1.000 175.597 176.600 -0.005 0.000 0.956 17 K CA -0.409 55.886 56.287 0.013 0.000 0.834 17 K CB 1.776 34.291 32.500 0.024 0.000 1.102 17 K HN 0.493 nan 8.250 nan 0.000 0.431 18 V N 4.720 124.626 119.914 -0.015 0.000 2.498 18 V HA 0.361 4.481 4.120 -0.000 0.000 0.279 18 V C -0.624 175.444 176.094 -0.044 0.000 1.048 18 V CA -0.244 62.041 62.300 -0.024 0.000 0.967 18 V CB 1.306 33.117 31.823 -0.019 0.000 0.988 18 V HN 0.401 nan 8.190 nan 0.000 0.473 19 V N 6.630 126.520 119.914 -0.040 0.000 2.361 19 V HA 0.303 4.423 4.120 -0.000 0.000 0.252 19 V C 0.392 176.458 176.094 -0.047 0.000 0.986 19 V CA -0.621 61.650 62.300 -0.049 0.000 1.033 19 V CB -0.130 31.672 31.823 -0.035 0.000 1.282 19 V HN 0.980 nan 8.190 nan 0.000 0.514 20 N N 4.498 123.163 118.700 -0.058 0.000 2.394 20 N HA 0.013 4.753 4.740 -0.000 0.000 0.282 20 N C -1.746 173.742 175.510 -0.036 0.000 1.351 20 N CA -0.611 52.413 53.050 -0.043 0.000 0.936 20 N CB 0.969 39.426 38.487 -0.049 0.000 1.274 20 N HN 0.411 nan 8.380 nan 0.000 0.489 21 P HA -0.010 nan 4.420 nan 0.000 0.245 21 P C 0.619 177.908 177.300 -0.019 0.000 1.203 21 P CA 0.573 63.657 63.100 -0.026 0.000 0.792 21 P CB 0.438 32.124 31.700 -0.023 0.000 0.997 22 E N -0.794 119.400 120.200 -0.010 0.000 2.285 22 E HA -0.005 4.345 4.350 -0.000 0.000 0.194 22 E C 0.384 176.994 176.600 0.017 0.000 0.997 22 E CA -0.017 56.385 56.400 0.002 0.000 0.845 22 E CB -0.036 29.666 29.700 0.003 0.000 0.782 22 E HN 0.042 nan 8.360 nan 0.000 0.491 23 L N 0.870 122.102 121.223 0.015 0.000 2.473 23 L HA -0.026 4.314 4.340 -0.000 0.000 0.265 23 L C 0.908 177.816 176.870 0.063 0.000 1.243 23 L CA 0.908 55.773 54.840 0.043 0.000 0.822 23 L CB 0.005 42.083 42.059 0.032 0.000 1.101 23 L HN 0.167 nan 8.230 nan 0.000 0.507 24 H N 0.874 119.949 119.070 0.009 0.000 2.530 24 H HA 0.285 4.841 4.556 -0.000 0.000 0.342 24 H C 0.096 175.435 175.328 0.020 0.000 1.312 24 H CA -0.526 55.530 56.048 0.013 0.000 1.376 24 H CB 1.575 31.347 29.762 0.017 0.000 1.692 24 H HN 0.412 nan 8.280 nan 0.000 0.622 25 K N 0.798 120.981 120.400 -0.362 0.000 2.290 25 K HA 0.163 4.483 4.320 -0.000 0.000 0.225 25 K C 1.125 177.790 176.600 0.108 0.000 1.060 25 K CA 0.271 56.474 56.287 -0.139 0.000 0.903 25 K CB -0.615 31.718 32.500 -0.278 0.000 1.158 25 K HN 0.640 nan 8.250 nan 0.000 0.460 26 G N 2.305 111.240 108.800 0.226 0.000 2.732 26 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.244 26 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.244 26 G C -0.440 174.577 174.900 0.195 0.000 1.226 26 G CA -0.276 44.949 45.100 0.209 0.000 0.860 26 G HN 0.138 nan 8.290 nan 0.000 0.583 27 K N 1.722 122.202 120.400 0.133 0.000 2.586 27 K HA -0.027 4.292 4.320 -0.000 0.000 0.280 27 K C -1.041 175.646 176.600 0.145 0.000 0.972 27 K CA -0.486 55.870 56.287 0.115 0.000 1.040 27 K CB 0.385 32.936 32.500 0.085 0.000 0.870 27 K HN 0.347 nan 8.250 nan 0.000 0.497 28 P HA -0.152 nan 4.420 nan 0.000 0.209 28 P C -0.198 177.309 177.300 0.344 0.000 1.053 28 P CA 1.102 64.331 63.100 0.215 0.000 0.855 28 P CB 0.148 31.963 31.700 0.192 0.000 0.566 29 F N -1.669 118.342 119.950 0.101 0.000 3.228 29 F HA 0.536 5.063 4.527 -0.000 0.000 0.385 29 F C 1.055 176.852 175.800 -0.004 0.000 1.247 29 F CA -0.831 57.176 58.000 0.012 0.000 1.211 29 F CB 0.258 39.209 39.000 -0.081 0.000 1.719 29 F HN 0.210 nan 8.300 nan 0.000 0.630 30 A N 4.621 127.340 122.820 -0.169 0.000 1.969 30 A HA -0.192 4.128 4.320 -0.000 0.000 0.223 30 A C -0.728 176.737 177.584 -0.198 0.000 1.218 30 A CA 2.163 54.104 52.037 -0.160 0.000 0.667 30 A CB -1.747 17.145 19.000 -0.180 0.000 0.826 30 A HN 0.558 nan 8.150 nan 0.000 0.472 31 P HA 0.010 nan 4.420 nan 0.000 0.240 31 P C 0.146 177.394 177.300 -0.087 0.000 1.186 31 P CA 0.982 63.910 63.100 -0.286 0.000 0.755 31 P CB -0.145 31.249 31.700 -0.510 0.000 0.870 32 L N -2.980 118.224 121.223 -0.031 0.000 3.556 32 L HA 0.227 4.567 4.340 -0.000 0.000 0.346 32 L C 0.187 177.099 176.870 0.070 0.000 1.340 32 L CA 0.029 54.880 54.840 0.018 0.000 0.962 32 L CB 0.429 42.455 42.059 -0.055 0.000 1.384 32 L HN -0.119 nan 8.230 nan 0.000 0.615 33 L N -0.039 121.215 121.223 0.053 0.000 2.391 33 L HA 0.711 5.051 4.340 -0.000 0.000 0.266 33 L C 0.048 176.975 176.870 0.095 0.000 1.035 33 L CA -0.401 54.485 54.840 0.076 0.000 0.877 33 L CB 2.002 44.095 42.059 0.056 0.000 1.504 33 L HN 0.229 nan 8.230 nan 0.000 0.503 34 E N -1.477 118.791 120.200 0.112 0.000 1.778 34 E HA 0.145 4.495 4.350 -0.000 0.000 0.210 34 E C -0.625 176.032 176.600 0.095 0.000 1.786 34 E CA -0.734 55.727 56.400 0.101 0.000 1.085 34 E CB 1.037 30.811 29.700 0.122 0.000 1.513 34 E HN 0.170 nan 8.360 nan 0.000 0.627 35 K N -0.120 120.325 120.400 0.074 0.000 2.019 35 K HA 0.056 4.376 4.320 -0.000 0.000 0.209 35 K C 0.769 177.402 176.600 0.055 0.000 1.032 35 K CA 1.617 57.935 56.287 0.050 0.000 0.947 35 K CB -0.481 32.036 32.500 0.029 0.000 0.757 35 K HN 0.590 nan 8.250 nan 0.000 0.444 36 N N -0.666 118.056 118.700 0.036 0.000 3.988 36 N HA -0.248 4.492 4.740 -0.000 0.000 0.234 36 N C -0.966 174.553 175.510 0.016 0.000 0.264 36 N CA 2.104 55.168 53.050 0.022 0.000 2.979 36 N CB -1.275 37.253 38.487 0.068 0.000 1.416 36 N HN 0.346 nan 8.380 nan 0.000 0.300 37 S N 0.772 116.489 115.700 0.029 0.000 2.994 37 S HA -0.170 4.300 4.470 -0.000 0.000 0.848 37 S C -0.536 174.078 174.600 0.023 0.000 0.929 37 S CA 0.993 59.207 58.200 0.023 0.000 1.388 37 S CB -0.500 62.709 63.200 0.015 0.000 1.001 37 S HN 0.477 nan 8.310 nan 0.000 0.347 38 K N 3.250 123.668 120.400 0.031 0.000 2.485 38 K HA 0.099 4.419 4.320 -0.000 0.000 0.277 38 K C 1.613 178.229 176.600 0.026 0.000 0.990 38 K CA 0.617 56.925 56.287 0.035 0.000 0.994 38 K CB 0.602 33.129 32.500 0.046 0.000 0.906 38 K HN 0.886 nan 8.250 nan 0.000 0.488 39 S N 0.791 116.506 115.700 0.025 0.000 2.540 39 S HA 0.065 4.535 4.470 -0.000 0.000 0.218 39 S C 1.154 175.768 174.600 0.024 0.000 0.977 39 S CA 0.240 58.451 58.200 0.019 0.000 0.918 39 S CB 0.048 63.256 63.200 0.013 0.000 0.806 39 S HN 0.858 nan 8.310 nan 0.000 0.496 40 G N 1.449 110.268 108.800 0.032 0.000 2.416 40 G HA2 0.003 3.963 3.960 -0.000 0.000 0.301 40 G HA3 0.003 3.963 3.960 -0.000 0.000 0.301 40 G C 1.062 175.980 174.900 0.031 0.000 0.985 40 G CA 0.232 45.352 45.100 0.034 0.000 0.934 40 G HN 1.873 nan 8.290 nan 0.000 0.513 41 G N -1.867 106.953 108.800 0.032 0.000 2.249 41 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.273 41 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.273 41 G C 0.252 175.165 174.900 0.023 0.000 1.036 41 G CA 1.004 46.123 45.100 0.031 0.000 0.824 41 G HN 1.036 nan 8.290 nan 0.000 0.504 42 R N -0.122 120.389 120.500 0.018 0.000 2.437 42 R HA 0.448 4.788 4.340 -0.000 0.000 0.310 42 R C 0.844 177.150 176.300 0.009 0.000 0.955 42 R CA -0.543 55.565 56.100 0.014 0.000 0.851 42 R CB 0.622 30.930 30.300 0.014 0.000 1.161 42 R HN 0.426 nan 8.270 nan 0.000 0.446 43 N N 0.774 119.479 118.700 0.008 0.000 2.179 43 N HA -0.152 4.588 4.740 -0.000 0.000 0.219 43 N C 0.424 175.935 175.510 0.002 0.000 1.352 43 N CA 0.043 53.095 53.050 0.003 0.000 0.856 43 N CB 0.509 38.999 38.487 0.004 0.000 1.040 43 N HN 0.534 nan 8.380 nan 0.000 0.436 44 N N 0.855 119.555 118.700 0.000 0.000 2.124 44 N HA -0.099 4.641 4.740 -0.000 0.000 0.188 44 N C 0.994 176.505 175.510 0.002 0.000 1.045 44 N CA 1.021 54.071 53.050 0.000 0.000 0.846 44 N CB -1.323 37.163 38.487 -0.002 0.000 1.020 44 N HN 0.472 nan 8.380 nan 0.000 0.432 45 N N 0.604 119.305 118.700 0.002 0.000 2.251 45 N HA -0.192 4.548 4.740 -0.000 0.000 0.196 45 N C 1.298 176.811 175.510 0.006 0.000 0.993 45 N CA 1.852 54.904 53.050 0.004 0.000 0.896 45 N CB -0.591 37.899 38.487 0.005 0.000 0.994 45 N HN 0.637 nan 8.380 nan 0.000 0.452 46 G N -0.960 107.845 108.800 0.007 0.000 2.253 46 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.251 46 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.251 46 G C 0.199 175.107 174.900 0.012 0.000 0.998 46 G CA 0.298 45.403 45.100 0.009 0.000 0.621 46 G HN 0.416 nan 8.290 nan 0.000 0.524 47 R N 0.640 121.148 120.500 0.015 0.000 2.442 47 R HA 0.460 4.800 4.340 -0.000 0.000 0.291 47 R C 0.977 177.293 176.300 0.026 0.000 1.069 47 R CA -0.384 55.729 56.100 0.022 0.000 1.022 47 R CB 0.496 30.812 30.300 0.026 0.000 0.976 47 R HN 0.411 nan 8.270 nan 0.000 0.443 48 I N 3.151 123.740 120.570 0.032 0.000 2.741 48 I HA -0.134 4.036 4.170 -0.000 0.000 0.288 48 I C 1.538 177.684 176.117 0.048 0.000 1.192 48 I CA 0.322 61.643 61.300 0.035 0.000 1.426 48 I CB 0.618 38.636 38.000 0.030 0.000 1.367 48 I HN 0.790 nan 8.210 nan 0.000 0.563 49 T N 0.751 115.324 114.554 0.032 0.000 2.925 49 T HA 0.014 4.364 4.350 -0.000 0.000 0.245 49 T C 0.840 175.558 174.700 0.030 0.000 1.025 49 T CA 0.563 62.675 62.100 0.020 0.000 1.149 49 T CB -0.045 68.825 68.868 0.003 0.000 0.866 49 T HN 0.704 nan 8.240 nan 0.000 0.437 50 T N 0.544 115.124 114.554 0.042 0.000 2.815 50 T HA 0.715 5.065 4.350 -0.000 0.000 0.289 50 T C -0.338 174.407 174.700 0.075 0.000 1.000 50 T CA -1.010 61.131 62.100 0.069 0.000 0.958 50 T CB 2.306 71.212 68.868 0.062 0.000 0.944 50 T HN 0.048 nan 8.240 nan 0.000 0.442 51 R N 1.363 121.912 120.500 0.082 0.000 3.064 51 R HA 0.347 4.687 4.340 -0.000 0.000 0.280 51 R C 0.672 176.965 176.300 -0.013 0.000 1.182 51 R CA 0.373 56.415 56.100 -0.096 0.000 1.155 51 R CB -0.326 29.709 30.300 -0.442 0.000 1.112 51 R HN 0.997 nan 8.270 nan 0.000 0.564 52 H N -3.102 116.004 119.070 0.060 0.000 3.141 52 H HA -0.217 4.339 4.556 -0.000 0.000 0.260 52 H C -0.469 174.888 175.328 0.048 0.000 1.132 52 H CA 0.773 56.851 56.048 0.050 0.000 1.171 52 H CB -1.648 28.144 29.762 0.050 0.000 1.274 52 H HN 0.281 nan 8.280 nan 0.000 0.329 53 I N 0.111 120.746 120.570 0.109 0.000 2.404 53 I HA 0.649 4.819 4.170 -0.000 0.000 0.293 53 I C 0.411 176.568 176.117 0.067 0.000 0.992 53 I CA 0.587 61.942 61.300 0.092 0.000 1.149 53 I CB 1.829 39.879 38.000 0.083 0.000 1.315 53 I HN 0.363 nan 8.210 nan 0.000 0.446 54 G N 4.464 113.308 108.800 0.073 0.000 1.968 54 G HA2 0.592 4.552 3.960 -0.000 0.000 0.183 54 G HA3 0.592 4.552 3.960 -0.000 0.000 0.183 54 G C -0.635 174.310 174.900 0.075 0.000 1.665 54 G CA -0.110 45.029 45.100 0.064 0.000 1.015 54 G HN 1.590 nan 8.290 nan 0.000 0.624 55 G N -0.348 108.503 108.800 0.085 0.000 2.362 55 G HA2 0.714 4.674 3.960 -0.000 0.000 0.288 55 G HA3 0.714 4.674 3.960 -0.000 0.000 0.288 55 G C 0.864 175.845 174.900 0.134 0.000 1.305 55 G CA 1.560 46.721 45.100 0.101 0.000 0.910 55 G HN 2.727 nan 8.290 nan 0.000 0.518 56 G N -0.849 108.052 108.800 0.168 0.000 3.692 56 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.265 56 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.265 56 G C 0.136 175.202 174.900 0.277 0.000 1.733 56 G CA 0.900 46.147 45.100 0.244 0.000 1.144 56 G HN 1.658 nan 8.290 nan 0.000 0.602 57 H N 0.590 119.703 119.070 0.072 0.000 2.961 57 H HA 0.383 4.939 4.556 -0.000 0.000 0.371 57 H C 0.834 176.188 175.328 0.043 0.000 1.190 57 H CA -0.298 55.778 56.048 0.046 0.000 1.138 57 H CB 1.921 31.704 29.762 0.035 0.000 1.816 57 H HN 0.392 nan 8.280 nan 0.000 0.551 58 K N 0.977 121.389 120.400 0.019 0.000 2.057 58 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 58 K C -0.153 176.499 176.600 0.087 0.000 1.049 58 K CA 0.872 57.179 56.287 0.033 0.000 0.931 58 K CB 0.128 32.620 32.500 -0.013 0.000 0.714 58 K HN 0.547 nan 8.250 nan 0.000 0.440 59 Q N -0.673 119.207 119.800 0.133 0.000 3.050 59 Q HA -0.145 4.195 4.340 -0.000 0.000 0.074 59 Q C -1.269 174.791 176.000 0.100 0.000 1.613 59 Q CA 0.054 55.928 55.803 0.118 0.000 0.348 59 Q CB -0.594 28.209 28.738 0.108 0.000 0.599 59 Q HN 0.512 nan 8.270 nan 0.000 0.321 60 A N 3.827 126.699 122.820 0.087 0.000 2.289 60 A HA 0.525 4.845 4.320 -0.000 0.000 0.298 60 A C -0.909 176.741 177.584 0.111 0.000 1.208 60 A CA -0.355 51.738 52.037 0.093 0.000 0.845 60 A CB 0.453 19.494 19.000 0.068 0.000 1.125 60 A HN 0.555 nan 8.150 nan 0.000 0.517 61 Y N 2.112 122.427 120.300 0.025 0.000 2.314 61 Y HA 0.481 5.031 4.550 -0.000 0.000 0.334 61 Y C 0.561 176.490 175.900 0.049 0.000 1.266 61 Y CA 0.358 58.473 58.100 0.025 0.000 1.391 61 Y CB 0.657 39.137 38.460 0.034 0.000 1.306 61 Y HN 0.766 nan 8.280 nan 0.000 0.558 62 R N 3.386 123.298 120.500 -0.979 0.000 2.892 62 R HA 0.300 4.640 4.340 -0.000 0.000 0.265 62 R C 0.253 176.171 176.300 -0.636 0.000 1.025 62 R CA -0.640 55.144 56.100 -0.526 0.000 0.982 62 R CB 0.758 30.828 30.300 -0.383 0.000 1.185 62 R HN 0.598 nan 8.270 nan 0.000 0.484 63 I N 0.538 121.070 120.570 -0.064 0.000 2.094 63 I HA -0.075 4.095 4.170 -0.000 0.000 0.234 63 I C 0.129 176.189 176.117 -0.094 0.000 1.063 63 I CA 1.074 62.372 61.300 -0.003 0.000 1.328 63 I CB -0.327 37.700 38.000 0.045 0.000 1.058 63 I HN 0.377 nan 8.210 nan 0.000 0.400 64 V N 2.626 122.469 119.914 -0.119 0.000 3.559 64 V HA -0.209 3.911 4.120 -0.000 0.000 0.476 64 V C 0.011 175.878 176.094 -0.379 0.000 0.682 64 V CA 0.186 62.249 62.300 -0.396 0.000 1.988 64 V CB -1.235 30.096 31.823 -0.821 0.000 2.423 64 V HN 0.599 nan 8.190 nan 0.000 0.500 65 D N 5.133 125.407 120.400 -0.209 0.000 2.608 65 D HA 0.279 4.919 4.640 -0.000 0.000 0.224 65 D C 0.803 177.059 176.300 -0.074 0.000 1.123 65 D CA 0.024 53.973 54.000 -0.084 0.000 1.030 65 D CB -0.156 40.645 40.800 0.001 0.000 1.093 65 D HN 0.447 nan 8.370 nan 0.000 0.497 66 F N 1.643 121.616 119.950 0.037 0.000 2.043 66 F HA -0.176 4.351 4.527 -0.000 0.000 0.297 66 F C 1.604 177.408 175.800 0.007 0.000 1.121 66 F CA 0.836 58.846 58.000 0.017 0.000 1.199 66 F CB -0.188 38.829 39.000 0.028 0.000 0.968 66 F HN 0.187 nan 8.300 nan 0.000 0.478 67 K N 1.618 122.148 120.400 0.216 0.000 2.310 67 K HA 0.286 4.606 4.320 -0.000 0.000 0.290 67 K C -0.536 176.108 176.600 0.075 0.000 1.077 67 K CA -0.255 56.100 56.287 0.114 0.000 0.922 67 K CB 0.717 33.270 32.500 0.088 0.000 1.057 67 K HN 0.076 nan 8.250 nan 0.000 0.479 68 R N 4.039 124.574 120.500 0.057 0.000 2.346 68 R HA 0.141 4.481 4.340 -0.000 0.000 0.309 68 R C -0.300 176.019 176.300 0.033 0.000 1.119 68 R CA -0.433 55.697 56.100 0.050 0.000 1.112 68 R CB 0.457 30.789 30.300 0.054 0.000 1.132 68 R HN 0.806 nan 8.270 nan 0.000 0.538 69 N N 1.594 120.300 118.700 0.011 0.000 2.345 69 N HA -0.023 4.717 4.740 -0.000 0.000 0.258 69 N C 0.345 175.823 175.510 -0.052 0.000 1.324 69 N CA -0.308 52.732 53.050 -0.017 0.000 0.910 69 N CB -0.056 38.414 38.487 -0.028 0.000 1.108 69 N HN 0.163 nan 8.380 nan 0.000 0.423 70 K N 0.364 120.697 120.400 -0.111 0.000 3.035 70 K HA -0.160 4.160 4.320 -0.000 0.000 0.262 70 K C -1.301 175.220 176.600 -0.131 0.000 1.024 70 K CA 0.439 56.596 56.287 -0.217 0.000 0.748 70 K CB -1.379 30.827 32.500 -0.491 0.000 1.247 70 K HN 0.432 nan 8.250 nan 0.000 0.482 71 D N -0.653 119.712 120.400 -0.058 0.000 2.349 71 D HA 0.306 4.946 4.640 -0.000 0.000 0.239 71 D C 1.500 177.795 176.300 -0.009 0.000 1.315 71 D CA 1.251 55.243 54.000 -0.014 0.000 0.937 71 D CB 0.019 40.815 40.800 -0.006 0.000 1.133 71 D HN 0.330 nan 8.370 nan 0.000 0.489 72 G N -0.661 108.145 108.800 0.011 0.000 2.309 72 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.286 72 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.286 72 G C -0.108 174.805 174.900 0.021 0.000 1.002 72 G CA 0.187 45.296 45.100 0.014 0.000 0.786 72 G HN 0.287 nan 8.290 nan 0.000 0.511 73 I N 1.092 121.687 120.570 0.041 0.000 2.478 73 I HA 0.343 4.513 4.170 -0.000 0.000 0.287 73 I C -1.904 174.318 176.117 0.175 0.000 1.042 73 I CA -3.250 58.093 61.300 0.072 0.000 1.067 73 I CB 1.717 39.722 38.000 0.009 0.000 1.233 73 I HN -0.160 nan 8.210 nan 0.000 0.431 74 P HA 0.340 nan 4.420 nan 0.000 0.272 74 P C -0.811 176.572 177.300 0.137 0.000 1.248 74 P CA -0.201 62.963 63.100 0.108 0.000 0.799 74 P CB 1.203 32.935 31.700 0.055 0.000 0.997 75 A N -0.382 122.413 122.820 -0.042 0.000 2.572 75 A HA 0.478 4.798 4.320 -0.000 0.000 0.303 75 A C -0.984 176.466 177.584 -0.222 0.000 1.059 75 A CA -0.535 51.340 52.037 -0.270 0.000 0.788 75 A CB 0.682 19.125 19.000 -0.928 0.000 1.282 75 A HN 0.370 nan 8.150 nan 0.000 0.397 76 V N 1.175 120.975 119.914 -0.190 0.000 2.409 76 V HA 0.796 4.916 4.120 -0.000 0.000 0.291 76 V C 0.315 176.326 176.094 -0.137 0.000 1.020 76 V CA -0.556 61.666 62.300 -0.129 0.000 0.848 76 V CB 0.961 32.736 31.823 -0.081 0.000 0.990 76 V HN 1.715 nan 8.190 nan 0.000 0.430 77 V N 2.160 122.007 119.914 -0.113 0.000 2.540 77 V HA 0.302 4.422 4.120 -0.000 0.000 0.297 77 V C 0.967 177.012 176.094 -0.081 0.000 1.024 77 V CA 0.335 62.577 62.300 -0.098 0.000 1.105 77 V CB -0.175 31.609 31.823 -0.066 0.000 0.938 77 V HN 1.025 nan 8.190 nan 0.000 0.482 78 E N 3.793 123.936 120.200 -0.094 0.000 2.132 78 E HA 0.147 4.497 4.350 -0.000 0.000 0.193 78 E C 0.819 177.380 176.600 -0.064 0.000 0.951 78 E CA 0.609 56.957 56.400 -0.088 0.000 0.843 78 E CB 0.441 30.064 29.700 -0.129 0.000 0.807 78 E HN 0.934 nan 8.360 nan 0.000 0.467 79 R N -0.712 119.747 120.500 -0.068 0.000 2.846 79 R HA 0.633 4.973 4.340 -0.000 0.000 0.263 79 R C -1.393 174.900 176.300 -0.011 0.000 1.080 79 R CA -0.832 55.246 56.100 -0.036 0.000 0.961 79 R CB 0.885 31.115 30.300 -0.117 0.000 1.231 79 R HN -0.175 nan 8.270 nan 0.000 0.465 80 L N -0.299 120.941 121.223 0.028 0.000 2.303 80 L HA 0.654 4.994 4.340 -0.000 0.000 0.256 80 L C -0.515 176.383 176.870 0.048 0.000 1.034 80 L CA -0.561 54.291 54.840 0.020 0.000 0.832 80 L CB 1.905 43.978 42.059 0.024 0.000 1.403 80 L HN 0.984 nan 8.230 nan 0.000 0.419 81 E N -0.525 119.684 120.200 0.014 0.000 2.402 81 E HA 0.162 4.512 4.350 -0.000 0.000 0.270 81 E C -1.761 174.884 176.600 0.076 0.000 1.131 81 E CA -0.724 55.708 56.400 0.053 0.000 0.884 81 E CB 1.638 31.361 29.700 0.039 0.000 1.564 81 E HN 0.427 nan 8.360 nan 0.000 0.456 82 Y N 1.558 121.817 120.300 -0.068 0.000 2.593 82 Y HA 0.213 4.763 4.550 -0.000 0.000 0.331 82 Y C -0.567 175.275 175.900 -0.096 0.000 0.986 82 Y CA -0.847 57.209 58.100 -0.074 0.000 1.262 82 Y CB 0.837 39.272 38.460 -0.040 0.000 1.098 82 Y HN 0.441 nan 8.280 nan 0.000 0.506 83 D N 9.015 129.132 120.400 -0.472 0.000 2.344 83 D HA 0.087 4.727 4.640 -0.000 0.000 0.253 83 D C -1.667 174.184 176.300 -0.748 0.000 1.255 83 D CA -2.389 51.298 54.000 -0.521 0.000 0.894 83 D CB 1.520 42.080 40.800 -0.400 0.000 1.067 83 D HN 0.360 nan 8.370 nan 0.000 0.492 84 P HA -0.137 nan 4.420 nan 0.000 0.221 84 P C 0.341 177.518 177.300 -0.205 0.000 1.145 84 P CA 0.798 63.588 63.100 -0.517 0.000 0.795 84 P CB 0.273 31.831 31.700 -0.238 0.000 0.775 85 N N -0.092 118.539 118.700 -0.115 0.000 2.550 85 N HA -0.076 4.664 4.740 -0.000 0.000 0.186 85 N C 0.825 176.365 175.510 0.049 0.000 1.110 85 N CA 0.484 53.566 53.050 0.053 0.000 0.912 85 N CB -0.236 38.401 38.487 0.250 0.000 0.968 85 N HN 0.381 nan 8.380 nan 0.000 0.448 86 R N -1.612 118.865 120.500 -0.039 0.000 2.643 86 R HA 0.344 4.684 4.340 -0.000 0.000 0.269 86 R C 0.106 176.401 176.300 -0.009 0.000 1.037 86 R CA -0.525 55.578 56.100 0.006 0.000 0.894 86 R CB 0.901 31.230 30.300 0.048 0.000 1.238 86 R HN -0.024 nan 8.270 nan 0.000 0.459 87 S N 1.426 117.119 115.700 -0.012 0.000 2.356 87 S HA -0.067 4.403 4.470 -0.000 0.000 0.223 87 S C 1.296 175.878 174.600 -0.030 0.000 1.032 87 S CA 0.657 58.794 58.200 -0.105 0.000 1.005 87 S CB -0.399 62.573 63.200 -0.380 0.000 0.867 87 S HN 0.818 nan 8.310 nan 0.000 0.449 88 A N 2.200 125.013 122.820 -0.011 0.000 2.466 88 A HA 0.359 4.679 4.320 -0.000 0.000 0.238 88 A C 0.470 178.100 177.584 0.076 0.000 1.074 88 A CA -0.374 51.681 52.037 0.029 0.000 0.774 88 A CB -0.255 18.777 19.000 0.052 0.000 1.015 88 A HN 0.618 nan 8.150 nan 0.000 0.498 89 N N -0.988 117.758 118.700 0.076 0.000 2.374 89 N HA 0.679 5.419 4.740 -0.000 0.000 0.284 89 N C -0.730 174.777 175.510 -0.005 0.000 1.280 89 N CA -0.300 52.798 53.050 0.079 0.000 0.963 89 N CB 0.563 39.091 38.487 0.068 0.000 1.141 89 N HN 0.598 nan 8.380 nan 0.000 0.565 90 I N -0.727 119.811 120.570 -0.053 0.000 2.908 90 I HA 0.470 4.640 4.170 -0.000 0.000 0.300 90 I C -1.363 174.685 176.117 -0.115 0.000 1.385 90 I CA -0.571 60.650 61.300 -0.132 0.000 1.004 90 I CB 2.171 39.986 38.000 -0.308 0.000 1.309 90 I HN 0.522 nan 8.210 nan 0.000 0.449 91 A N 3.786 126.563 122.820 -0.072 0.000 2.430 91 A HA 0.865 5.185 4.320 -0.000 0.000 0.300 91 A C -1.797 175.827 177.584 0.066 0.000 1.124 91 A CA -0.526 51.500 52.037 -0.017 0.000 0.766 91 A CB 1.738 20.727 19.000 -0.019 0.000 1.328 91 A HN 0.510 nan 8.150 nan 0.000 0.424 92 L N 1.756 122.999 121.223 0.033 0.000 2.275 92 L HA 0.488 4.828 4.340 -0.000 0.000 0.288 92 L C 0.794 177.593 176.870 -0.117 0.000 1.046 92 L CA 0.260 55.087 54.840 -0.022 0.000 0.805 92 L CB 1.549 43.532 42.059 -0.127 0.000 1.193 92 L HN 0.581 nan 8.230 nan 0.000 0.426 93 V N 5.932 125.745 119.914 -0.168 0.000 2.581 93 V HA 0.197 4.317 4.120 -0.000 0.000 0.240 93 V C 0.543 176.442 176.094 -0.326 0.000 1.054 93 V CA 0.344 62.487 62.300 -0.262 0.000 1.076 93 V CB 0.023 31.637 31.823 -0.349 0.000 0.748 93 V HN 0.872 nan 8.190 nan 0.000 0.474 94 L N 0.919 121.977 121.223 -0.274 0.000 3.147 94 L HA -0.241 4.099 4.340 -0.000 0.000 0.550 94 L C -1.157 175.579 176.870 -0.224 0.000 1.001 94 L CA 0.704 55.433 54.840 -0.185 0.000 1.283 94 L CB -1.048 40.925 42.059 -0.144 0.000 1.248 94 L HN 0.392 nan 8.230 nan 0.000 0.613 95 Y N 4.860 125.130 120.300 -0.049 0.000 2.301 95 Y HA 0.288 4.838 4.550 -0.000 0.000 0.328 95 Y C 1.456 177.339 175.900 -0.028 0.000 1.242 95 Y CA -0.448 57.632 58.100 -0.034 0.000 1.323 95 Y CB 0.580 39.022 38.460 -0.030 0.000 1.266 95 Y HN 0.408 nan 8.280 nan 0.000 0.527 96 K N 1.894 122.370 120.400 0.127 0.000 2.914 96 K HA -0.091 4.229 4.320 -0.000 0.000 0.246 96 K C -0.162 176.479 176.600 0.069 0.000 0.949 96 K CA 0.705 57.032 56.287 0.067 0.000 1.136 96 K CB -0.493 32.034 32.500 0.046 0.000 0.976 96 K HN 0.788 nan 8.250 nan 0.000 0.473 97 D N -2.236 118.220 120.400 0.093 0.000 3.195 97 D HA 0.065 4.705 4.640 -0.000 0.000 0.245 97 D C 1.206 177.531 176.300 0.043 0.000 1.462 97 D CA 1.020 55.052 54.000 0.053 0.000 1.259 97 D CB 0.372 41.192 40.800 0.033 0.000 1.199 97 D HN 0.075 nan 8.370 nan 0.000 0.345 98 G N -0.045 108.791 108.800 0.061 0.000 4.253 98 G HA2 0.057 4.017 3.960 -0.000 0.000 0.169 98 G HA3 0.057 4.017 3.960 -0.000 0.000 0.169 98 G C -0.075 174.862 174.900 0.062 0.000 1.295 98 G CA 0.113 45.240 45.100 0.044 0.000 1.021 98 G HN 0.324 nan 8.290 nan 0.000 0.381 99 E N 0.620 120.856 120.200 0.059 0.000 2.455 99 E HA 0.386 4.736 4.350 -0.000 0.000 0.259 99 E C -0.489 176.200 176.600 0.148 0.000 1.245 99 E CA 0.215 56.657 56.400 0.071 0.000 1.013 99 E CB 0.321 30.034 29.700 0.022 0.000 0.978 99 E HN 0.276 nan 8.360 nan 0.000 0.479 100 R N 1.798 122.354 120.500 0.092 0.000 2.549 100 R HA 0.307 4.647 4.340 -0.000 0.000 0.291 100 R C -0.724 175.547 176.300 -0.048 0.000 1.164 100 R CA -0.583 55.532 56.100 0.024 0.000 0.973 100 R CB 1.433 31.662 30.300 -0.118 0.000 1.210 100 R HN 0.456 nan 8.270 nan 0.000 0.422 101 R N 1.338 121.851 120.500 0.022 0.000 2.691 101 R HA 0.393 4.733 4.340 -0.000 0.000 0.259 101 R C -0.648 175.611 176.300 -0.069 0.000 1.048 101 R CA -0.977 55.104 56.100 -0.032 0.000 1.086 101 R CB 0.994 31.342 30.300 0.080 0.000 1.166 101 R HN 0.309 nan 8.270 nan 0.000 0.526 102 Y N 1.112 121.364 120.300 -0.081 0.000 2.350 102 Y HA 0.231 4.781 4.550 -0.000 0.000 0.340 102 Y C 0.152 175.964 175.900 -0.148 0.000 1.006 102 Y CA -0.945 57.077 58.100 -0.130 0.000 1.166 102 Y CB 0.576 38.942 38.460 -0.158 0.000 1.168 102 Y HN 0.337 nan 8.280 nan 0.000 0.502 103 I N 5.216 125.820 120.570 0.055 0.000 2.378 103 I HA 0.312 4.482 4.170 -0.000 0.000 0.291 103 I C -1.090 174.990 176.117 -0.061 0.000 0.992 103 I CA -1.118 60.161 61.300 -0.036 0.000 1.154 103 I CB 0.768 38.745 38.000 -0.038 0.000 1.315 103 I HN 0.357 nan 8.210 nan 0.000 0.448 104 L N 7.682 128.850 121.223 -0.092 0.000 2.737 104 L HA 0.131 4.471 4.340 -0.000 0.000 0.275 104 L C 0.416 177.315 176.870 0.049 0.000 1.179 104 L CA 0.582 55.404 54.840 -0.031 0.000 0.970 104 L CB -0.805 41.252 42.059 -0.003 0.000 1.268 104 L HN 0.775 nan 8.230 nan 0.000 0.485 105 A N 8.133 130.985 122.820 0.052 0.000 2.404 105 A HA 0.596 4.916 4.320 -0.000 0.000 0.273 105 A C -2.171 175.493 177.584 0.133 0.000 1.144 105 A CA -0.880 51.200 52.037 0.073 0.000 0.806 105 A CB -0.358 18.659 19.000 0.029 0.000 1.080 105 A HN 0.621 nan 8.150 nan 0.000 0.509 106 P HA 0.314 nan 4.420 nan 0.000 0.314 106 P C 0.749 178.058 177.300 0.014 0.000 1.306 106 P CA -0.737 62.429 63.100 0.110 0.000 0.782 106 P CB 0.640 32.497 31.700 0.262 0.000 1.337 107 K N -0.625 119.750 120.400 -0.043 0.000 2.071 107 K HA -0.155 4.165 4.320 -0.000 0.000 0.217 107 K C 1.016 177.612 176.600 -0.006 0.000 1.054 107 K CA 2.130 58.400 56.287 -0.028 0.000 0.937 107 K CB -1.826 30.648 32.500 -0.043 0.000 0.719 107 K HN 0.495 nan 8.250 nan 0.000 0.454 108 G N 1.514 110.316 108.800 0.004 0.000 2.663 108 G HA2 0.384 4.344 3.960 -0.000 0.000 0.320 108 G HA3 0.384 4.344 3.960 -0.000 0.000 0.320 108 G C 0.429 175.336 174.900 0.011 0.000 0.937 108 G CA -0.604 44.500 45.100 0.006 0.000 1.332 108 G HN 0.199 nan 8.290 nan 0.000 0.461 109 L N 1.181 122.410 121.223 0.009 0.000 2.549 109 L HA 0.060 4.400 4.340 -0.000 0.000 0.229 109 L C 1.876 178.748 176.870 0.004 0.000 1.158 109 L CA 0.182 55.028 54.840 0.010 0.000 0.842 109 L CB -0.243 41.822 42.059 0.009 0.000 0.952 109 L HN 0.410 nan 8.230 nan 0.000 0.452 110 K N 1.983 122.384 120.400 0.001 0.000 2.548 110 K HA -0.026 4.294 4.320 -0.000 0.000 0.277 110 K C 0.115 176.711 176.600 -0.008 0.000 1.001 110 K CA 0.071 56.356 56.287 -0.003 0.000 1.102 110 K CB 0.362 32.860 32.500 -0.004 0.000 0.848 110 K HN 0.156 nan 8.250 nan 0.000 0.487 111 A N 3.581 126.397 122.820 -0.008 0.000 2.276 111 A HA 0.517 4.837 4.320 -0.000 0.000 0.300 111 A C 0.797 178.370 177.584 -0.019 0.000 1.235 111 A CA 0.269 52.298 52.037 -0.014 0.000 0.867 111 A CB 0.505 19.501 19.000 -0.006 0.000 1.137 111 A HN 1.036 nan 8.150 nan 0.000 0.527 112 G N 2.503 111.285 108.800 -0.030 0.000 2.145 112 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.176 112 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.176 112 G C -0.591 174.292 174.900 -0.029 0.000 1.013 112 G CA -0.093 44.989 45.100 -0.031 0.000 0.689 112 G HN 0.736 nan 8.290 nan 0.000 0.506 113 D N 0.463 120.845 120.400 -0.031 0.000 2.264 113 D HA 0.395 5.035 4.640 -0.000 0.000 0.250 113 D C 0.431 176.709 176.300 -0.036 0.000 1.113 113 D CA 0.019 54.004 54.000 -0.026 0.000 0.871 113 D CB 1.276 42.066 40.800 -0.018 0.000 1.167 113 D HN 0.367 nan 8.370 nan 0.000 0.447 114 Q N 2.278 122.063 119.800 -0.026 0.000 2.337 114 Q HA 0.396 4.736 4.340 -0.000 0.000 0.255 114 Q C -0.306 175.682 176.000 -0.021 0.000 0.997 114 Q CA -0.400 55.386 55.803 -0.028 0.000 0.925 114 Q CB 0.451 29.180 28.738 -0.016 0.000 1.212 114 Q HN 0.616 nan 8.270 nan 0.000 0.436 115 I N -0.255 120.295 120.570 -0.033 0.000 3.237 115 I HA 0.641 4.811 4.170 -0.000 0.000 0.308 115 I C -0.986 175.136 176.117 0.009 0.000 1.093 115 I CA -0.865 60.426 61.300 -0.015 0.000 1.001 115 I CB 2.343 40.327 38.000 -0.027 0.000 1.245 115 I HN 0.580 nan 8.210 nan 0.000 0.485 116 Q N 0.454 120.275 119.800 0.035 0.000 2.738 116 Q HA 0.487 4.827 4.340 -0.000 0.000 0.301 116 Q C -1.891 174.153 176.000 0.074 0.000 0.901 116 Q CA -0.895 54.953 55.803 0.075 0.000 0.756 116 Q CB 2.593 31.367 28.738 0.060 0.000 1.463 116 Q HN 0.916 nan 8.270 nan 0.000 0.432 117 S N -0.783 114.967 115.700 0.083 0.000 2.548 117 S HA 0.981 5.451 4.470 -0.000 0.000 0.276 117 S C -0.518 174.105 174.600 0.039 0.000 1.129 117 S CA -0.316 57.919 58.200 0.058 0.000 0.931 117 S CB 2.103 65.343 63.200 0.066 0.000 1.068 117 S HN 1.008 nan 8.310 nan 0.000 0.480 118 G N 0.310 109.126 108.800 0.028 0.000 2.347 118 G HA2 0.336 4.296 3.960 -0.000 0.000 0.303 118 G HA3 0.336 4.296 3.960 -0.000 0.000 0.303 118 G C -0.111 174.799 174.900 0.016 0.000 1.481 118 G CA -0.258 44.853 45.100 0.018 0.000 0.914 118 G HN 0.823 nan 8.290 nan 0.000 0.638 119 V N 0.769 120.689 119.914 0.011 0.000 2.407 119 V HA -0.100 4.020 4.120 -0.000 0.000 0.248 119 V C 2.624 178.725 176.094 0.011 0.000 1.055 119 V CA 2.895 65.201 62.300 0.010 0.000 1.049 119 V CB -0.576 31.251 31.823 0.007 0.000 0.662 119 V HN 0.903 nan 8.190 nan 0.000 0.455 120 D N 0.903 121.310 120.400 0.011 0.000 2.178 120 D HA 0.102 4.742 4.640 -0.000 0.000 0.217 120 D C 1.279 177.588 176.300 0.015 0.000 0.992 120 D CA 1.047 55.054 54.000 0.011 0.000 0.895 120 D CB -0.640 40.166 40.800 0.010 0.000 1.031 120 D HN 0.520 nan 8.370 nan 0.000 0.453 121 A N 0.901 123.732 122.820 0.017 0.000 6.319 121 A HA 0.059 4.379 4.320 -0.000 0.000 0.281 121 A C 0.972 178.568 177.584 0.019 0.000 2.002 121 A CA 1.719 53.769 52.037 0.021 0.000 0.752 121 A CB -1.601 17.414 19.000 0.025 0.000 1.139 121 A HN 1.132 nan 8.150 nan 0.000 0.391 122 A N -2.314 120.519 122.820 0.021 0.000 3.591 122 A HA 0.754 5.074 4.320 -0.000 0.000 0.163 122 A C 1.136 178.731 177.584 0.018 0.000 1.876 122 A CA 1.038 53.086 52.037 0.018 0.000 1.380 122 A CB 0.046 19.057 19.000 0.017 0.000 1.777 122 A HN 2.072 nan 8.150 nan 0.000 0.720 123 I N -2.073 118.508 120.570 0.018 0.000 4.724 123 I HA 0.101 4.271 4.170 -0.000 0.000 0.398 123 I C 0.253 176.383 176.117 0.021 0.000 1.074 123 I CA 0.106 61.418 61.300 0.020 0.000 1.395 123 I CB 0.143 38.152 38.000 0.015 0.000 2.372 123 I HN 0.626 nan 8.210 nan 0.000 0.746 124 K N 3.251 123.663 120.400 0.019 0.000 2.276 124 K HA 0.326 4.646 4.320 -0.000 0.000 0.259 124 K C -2.322 174.296 176.600 0.030 0.000 1.001 124 K CA -1.175 55.123 56.287 0.019 0.000 0.927 124 K CB -0.400 32.109 32.500 0.014 0.000 0.969 124 K HN -0.087 nan 8.250 nan 0.000 0.490 125 P HA -0.090 nan 4.420 nan 0.000 0.269 125 P C 0.602 177.938 177.300 0.061 0.000 1.205 125 P CA 1.084 64.217 63.100 0.055 0.000 0.780 125 P CB 0.211 31.933 31.700 0.038 0.000 0.858 126 G N 0.206 109.064 108.800 0.097 0.000 2.176 126 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.253 126 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.253 126 G C 0.015 174.938 174.900 0.038 0.000 0.979 126 G CA -0.182 44.957 45.100 0.064 0.000 0.641 126 G HN 0.612 nan 8.290 nan 0.000 0.530 127 N N 0.565 119.294 118.700 0.048 0.000 2.321 127 N HA 0.661 5.401 4.740 -0.000 0.000 0.299 127 N C -0.233 175.299 175.510 0.037 0.000 1.048 127 N CA -0.055 53.017 53.050 0.037 0.000 0.836 127 N CB 1.682 40.189 38.487 0.035 0.000 1.269 127 N HN 0.138 nan 8.380 nan 0.000 0.486 128 T N 2.244 116.816 114.554 0.030 0.000 2.925 128 T HA 0.844 5.194 4.350 -0.000 0.000 0.285 128 T C -0.289 174.429 174.700 0.030 0.000 1.021 128 T CA -0.648 61.468 62.100 0.026 0.000 1.042 128 T CB 0.659 69.539 68.868 0.020 0.000 1.037 128 T HN 0.488 nan 8.240 nan 0.000 0.481 129 L N -0.880 120.360 121.223 0.029 0.000 3.077 129 L HA 0.477 4.817 4.340 -0.000 0.000 0.254 129 L C -3.361 173.524 176.870 0.024 0.000 0.959 129 L CA -2.246 52.609 54.840 0.025 0.000 1.030 129 L CB 1.019 43.093 42.059 0.025 0.000 1.679 129 L HN 0.307 nan 8.230 nan 0.000 0.468 130 P HA 0.043 nan 4.420 nan 0.000 0.260 130 P C 0.844 178.157 177.300 0.022 0.000 1.147 130 P CA 0.650 63.761 63.100 0.018 0.000 0.758 130 P CB 0.468 32.176 31.700 0.013 0.000 0.744 131 M N 2.668 122.283 119.600 0.025 0.000 2.539 131 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 131 M C 1.980 178.295 176.300 0.026 0.000 1.069 131 M CA 1.296 56.613 55.300 0.030 0.000 1.081 131 M CB -0.420 32.201 32.600 0.035 0.000 1.412 131 M HN 0.247 nan 8.290 nan 0.000 0.482 132 R N 1.459 121.972 120.500 0.021 0.000 2.211 132 R HA -0.154 4.186 4.340 -0.000 0.000 0.240 132 R C 0.721 177.029 176.300 0.014 0.000 1.144 132 R CA 1.575 57.683 56.100 0.015 0.000 0.992 132 R CB -0.150 30.155 30.300 0.007 0.000 0.869 132 R HN 0.400 nan 8.270 nan 0.000 0.462 133 N N -0.295 118.415 118.700 0.017 0.000 2.171 133 N HA 0.143 4.883 4.740 -0.000 0.000 0.212 133 N C -0.349 175.172 175.510 0.018 0.000 1.184 133 N CA 0.133 53.192 53.050 0.015 0.000 0.888 133 N CB 0.553 39.048 38.487 0.014 0.000 1.038 133 N HN 0.316 nan 8.380 nan 0.000 0.517 134 I N -0.327 120.256 120.570 0.022 0.000 2.354 134 I HA 0.534 4.704 4.170 -0.000 0.000 0.292 134 I C -2.278 173.853 176.117 0.022 0.000 0.989 134 I CA -2.226 59.088 61.300 0.023 0.000 1.188 134 I CB 1.289 39.307 38.000 0.030 0.000 1.342 134 I HN -0.291 nan 8.210 nan 0.000 0.457 135 P HA -0.051 nan 4.420 nan 0.000 0.267 135 P C 0.124 177.436 177.300 0.019 0.000 1.195 135 P CA -0.113 62.997 63.100 0.017 0.000 0.773 135 P CB 0.814 32.521 31.700 0.013 0.000 0.837 136 V N -1.036 118.889 119.914 0.019 0.000 3.237 136 V HA 0.471 4.591 4.120 -0.000 0.000 0.305 136 V C 1.454 177.558 176.094 0.018 0.000 1.096 136 V CA 0.763 63.076 62.300 0.022 0.000 1.130 136 V CB -0.215 31.621 31.823 0.023 0.000 1.048 136 V HN 1.010 nan 8.190 nan 0.000 0.484 137 G N 2.080 110.892 108.800 0.019 0.000 2.320 137 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.242 137 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.242 137 G C 0.609 175.512 174.900 0.006 0.000 1.033 137 G CA 0.357 45.464 45.100 0.012 0.000 0.620 137 G HN 1.351 nan 8.290 nan 0.000 0.517 138 S N 1.908 117.614 115.700 0.010 0.000 2.552 138 S HA 0.440 4.910 4.470 -0.000 0.000 0.289 138 S C 0.870 175.476 174.600 0.010 0.000 1.304 138 S CA 0.716 58.920 58.200 0.007 0.000 1.063 138 S CB 0.901 64.111 63.200 0.018 0.000 0.848 138 S HN 1.243 nan 8.310 nan 0.000 0.499 139 T N 1.117 115.662 114.554 -0.016 0.000 2.737 139 T HA 0.433 4.783 4.350 -0.000 0.000 0.296 139 T C 0.945 175.663 174.700 0.031 0.000 0.922 139 T CA -0.842 61.244 62.100 -0.022 0.000 1.079 139 T CB 0.211 68.996 68.868 -0.139 0.000 0.892 139 T HN 0.373 nan 8.240 nan 0.000 0.514 140 V N 2.047 122.014 119.914 0.089 0.000 3.541 140 V HA 0.504 4.624 4.120 -0.000 0.000 0.147 140 V C 1.172 177.392 176.094 0.209 0.000 1.193 140 V CA 0.833 63.213 62.300 0.133 0.000 1.426 140 V CB -0.738 31.161 31.823 0.126 0.000 1.157 140 V HN 1.170 nan 8.190 nan 0.000 0.420 141 H N -1.067 118.059 119.070 0.093 0.000 5.087 141 H HA 0.075 4.631 4.556 -0.000 0.000 0.089 141 H C -0.318 175.059 175.328 0.082 0.000 1.316 141 H CA 0.159 56.262 56.048 0.093 0.000 0.615 141 H CB -0.455 29.353 29.762 0.076 0.000 1.478 141 H HN 0.578 nan 8.280 nan 0.000 0.100 142 N N 2.212 121.040 118.700 0.214 0.000 3.112 142 N HA 0.215 4.955 4.740 -0.000 0.000 0.270 142 N C -1.243 174.305 175.510 0.064 0.000 1.385 142 N CA -0.026 53.080 53.050 0.094 0.000 0.986 142 N CB 0.392 38.855 38.487 -0.041 0.000 1.261 142 N HN 0.249 nan 8.380 nan 0.000 0.495 143 V N 0.921 120.876 119.914 0.068 0.000 2.872 143 V HA 0.072 4.192 4.120 -0.000 0.000 0.307 143 V C 0.999 177.097 176.094 0.006 0.000 1.072 143 V CA -0.118 62.204 62.300 0.037 0.000 1.148 143 V CB 0.625 32.467 31.823 0.032 0.000 0.954 143 V HN 0.487 nan 8.190 nan 0.000 0.490 144 E N 1.974 122.173 120.200 -0.002 0.000 2.250 144 E HA 0.442 4.792 4.350 -0.000 0.000 0.269 144 E C 0.401 176.974 176.600 -0.046 0.000 1.018 144 E CA -0.563 55.824 56.400 -0.021 0.000 0.873 144 E CB 1.510 31.206 29.700 -0.007 0.000 1.134 144 E HN 0.628 nan 8.360 nan 0.000 0.403 145 M N 0.831 120.391 119.600 -0.066 0.000 2.718 145 M HA 0.160 4.640 4.480 -0.000 0.000 0.259 145 M C 0.204 176.437 176.300 -0.113 0.000 1.240 145 M CA 0.465 55.701 55.300 -0.107 0.000 1.210 145 M CB 0.463 32.996 32.600 -0.111 0.000 1.281 145 M HN 0.101 nan 8.290 nan 0.000 0.515 146 K N 1.646 122.003 120.400 -0.073 0.000 2.183 146 K HA 0.244 4.564 4.320 -0.000 0.000 0.274 146 K C -1.952 174.633 176.600 -0.025 0.000 1.009 146 K CA -1.689 54.569 56.287 -0.050 0.000 0.888 146 K CB 1.175 33.655 32.500 -0.032 0.000 1.078 146 K HN -0.091 nan 8.250 nan 0.000 0.459 147 P HA -0.181 nan 4.420 nan 0.000 0.221 147 P C 0.707 178.008 177.300 0.003 0.000 1.141 147 P CA 1.268 64.367 63.100 -0.002 0.000 0.794 147 P CB 0.404 32.107 31.700 0.004 0.000 0.764 148 G N -1.579 107.223 108.800 0.003 0.000 2.989 148 G HA2 0.036 3.996 3.960 -0.000 0.000 0.221 148 G HA3 0.036 3.996 3.960 -0.000 0.000 0.221 148 G C 1.375 176.282 174.900 0.012 0.000 1.050 148 G CA -0.005 45.100 45.100 0.009 0.000 0.913 148 G HN 0.128 nan 8.290 nan 0.000 0.587 149 K N 0.061 120.463 120.400 0.003 0.000 2.015 149 K HA -0.049 4.271 4.320 -0.000 0.000 0.220 149 K C 1.827 178.435 176.600 0.014 0.000 1.055 149 K CA 2.359 58.646 56.287 0.001 0.000 0.951 149 K CB -0.252 32.237 32.500 -0.018 0.000 0.725 149 K HN 0.363 nan 8.250 nan 0.000 0.449 150 G N -2.944 105.865 108.800 0.014 0.000 4.248 150 G HA2 0.133 4.093 3.960 -0.000 0.000 0.218 150 G HA3 0.133 4.093 3.960 -0.000 0.000 0.218 150 G C 0.133 175.066 174.900 0.054 0.000 0.790 150 G CA 0.088 45.220 45.100 0.053 0.000 0.844 150 G HN 0.720 nan 8.290 nan 0.000 0.588 151 G N 0.572 109.365 108.800 -0.012 0.000 2.828 151 G HA2 0.227 4.187 3.960 -0.000 0.000 0.262 151 G HA3 0.227 4.187 3.960 -0.000 0.000 0.262 151 G C -0.264 174.556 174.900 -0.133 0.000 1.033 151 G CA 0.256 45.344 45.100 -0.019 0.000 1.248 151 G HN 1.280 nan 8.290 nan 0.000 0.551 152 Q N -0.134 119.569 119.800 -0.160 0.000 2.700 152 Q HA 0.790 5.130 4.340 -0.000 0.000 0.249 152 Q C -0.311 175.614 176.000 -0.125 0.000 1.033 152 Q CA -0.757 54.905 55.803 -0.235 0.000 0.804 152 Q CB 2.036 30.625 28.738 -0.248 0.000 1.164 152 Q HN 0.774 nan 8.270 nan 0.000 0.500 153 L N 0.448 121.625 121.223 -0.076 0.000 2.735 153 L HA 0.620 4.960 4.340 -0.000 0.000 0.258 153 L C -1.046 175.835 176.870 0.018 0.000 0.920 153 L CA 0.309 55.132 54.840 -0.028 0.000 0.958 153 L CB 1.997 44.043 42.059 -0.022 0.000 1.499 153 L HN 0.593 nan 8.230 nan 0.000 0.441 154 A N 3.636 126.465 122.820 0.014 0.000 2.519 154 A HA -0.212 4.108 4.320 -0.000 0.000 0.297 154 A C 0.895 178.533 177.584 0.090 0.000 1.472 154 A CA 1.715 53.772 52.037 0.033 0.000 0.739 154 A CB -1.294 17.733 19.000 0.045 0.000 1.096 154 A HN 0.810 nan 8.150 nan 0.000 0.414 155 R N -0.038 120.508 120.500 0.077 0.000 2.344 155 R HA 0.205 4.545 4.340 -0.000 0.000 0.209 155 R C 0.977 177.336 176.300 0.098 0.000 0.886 155 R CA 0.465 56.646 56.100 0.134 0.000 1.040 155 R CB 0.255 30.644 30.300 0.148 0.000 1.114 155 R HN 0.527 nan 8.270 nan 0.000 0.547 156 S N 1.558 117.288 115.700 0.050 0.000 2.561 156 S HA 0.127 4.597 4.470 -0.000 0.000 0.294 156 S C 0.359 174.968 174.600 0.015 0.000 1.294 156 S CA -0.408 57.806 58.200 0.023 0.000 1.055 156 S CB 0.396 63.603 63.200 0.011 0.000 0.819 156 S HN 0.395 nan 8.310 nan 0.000 0.503 157 A N 3.551 126.355 122.820 -0.027 0.000 2.573 157 A HA 0.424 4.744 4.320 -0.000 0.000 0.250 157 A C 1.640 179.235 177.584 0.019 0.000 1.049 157 A CA 0.511 52.529 52.037 -0.032 0.000 0.767 157 A CB -1.237 17.663 19.000 -0.167 0.000 0.965 157 A HN 2.056 nan 8.150 nan 0.000 0.514 158 G N 2.165 110.983 108.800 0.029 0.000 2.205 158 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.261 158 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.261 158 G C 0.679 175.607 174.900 0.048 0.000 0.980 158 G CA 1.244 46.373 45.100 0.048 0.000 0.632 158 G HN 2.087 nan 8.290 nan 0.000 0.533 159 T N -1.051 113.502 114.554 -0.002 0.000 2.726 159 T HA 0.629 4.979 4.350 -0.000 0.000 0.294 159 T C -0.128 174.568 174.700 -0.007 0.000 1.013 159 T CA 0.649 62.690 62.100 -0.098 0.000 0.996 159 T CB 1.664 70.481 68.868 -0.085 0.000 1.016 159 T HN 1.828 nan 8.240 nan 0.000 0.529 160 Y N -2.968 117.331 120.300 -0.001 0.000 2.687 160 Y HA 0.644 5.194 4.550 -0.000 0.000 0.338 160 Y C -1.958 173.950 175.900 0.014 0.000 1.189 160 Y CA -1.804 56.292 58.100 -0.007 0.000 1.097 160 Y CB 0.312 38.752 38.460 -0.032 0.000 1.342 160 Y HN 0.593 nan 8.280 nan 0.000 0.461 161 V N 2.208 122.316 119.914 0.323 0.000 2.876 161 V HA 0.497 4.617 4.120 -0.000 0.000 0.312 161 V C -0.803 175.416 176.094 0.209 0.000 1.085 161 V CA -0.907 61.535 62.300 0.236 0.000 0.945 161 V CB 2.046 33.937 31.823 0.113 0.000 1.017 161 V HN 0.840 nan 8.190 nan 0.000 0.428 162 Q N 2.523 122.424 119.800 0.169 0.000 2.245 162 Q HA 0.591 4.931 4.340 -0.000 0.000 0.256 162 Q C -0.979 175.064 176.000 0.072 0.000 0.942 162 Q CA -0.548 55.315 55.803 0.101 0.000 0.896 162 Q CB 2.439 31.232 28.738 0.091 0.000 1.272 162 Q HN 0.583 nan 8.270 nan 0.000 0.442 163 I N 3.600 124.202 120.570 0.054 0.000 2.291 163 I HA 0.031 4.201 4.170 -0.000 0.000 0.290 163 I C 0.924 177.064 176.117 0.040 0.000 1.050 163 I CA -0.082 61.246 61.300 0.046 0.000 1.245 163 I CB 1.011 39.037 38.000 0.042 0.000 1.405 163 I HN 0.565 nan 8.210 nan 0.000 0.478 164 V N 5.689 125.628 119.914 0.040 0.000 2.488 164 V HA 0.114 4.234 4.120 -0.000 0.000 0.246 164 V C 0.962 177.076 176.094 0.033 0.000 1.046 164 V CA 1.133 63.454 62.300 0.035 0.000 1.053 164 V CB -0.506 31.338 31.823 0.036 0.000 0.679 164 V HN 0.852 nan 8.190 nan 0.000 0.458 165 A N 0.186 123.029 122.820 0.038 0.000 2.564 165 A HA 0.766 5.086 4.320 -0.000 0.000 0.291 165 A C 0.221 177.834 177.584 0.049 0.000 1.102 165 A CA -0.086 51.974 52.037 0.039 0.000 0.660 165 A CB 1.020 20.042 19.000 0.038 0.000 1.283 165 A HN 0.260 nan 8.150 nan 0.000 0.430 166 R N 0.038 120.568 120.500 0.049 0.000 2.539 166 R HA 0.183 4.523 4.340 -0.000 0.000 0.342 166 R C -0.662 175.675 176.300 0.060 0.000 0.941 166 R CA 0.082 56.217 56.100 0.058 0.000 1.146 166 R CB 0.209 30.536 30.300 0.045 0.000 1.541 166 R HN 0.571 nan 8.270 nan 0.000 0.525 167 D N 2.056 122.488 120.400 0.053 0.000 2.772 167 D HA 0.138 4.778 4.640 -0.000 0.000 0.227 167 D C 0.594 176.930 176.300 0.060 0.000 1.114 167 D CA 2.899 56.928 54.000 0.048 0.000 0.832 167 D CB 0.623 41.449 40.800 0.045 0.000 1.154 167 D HN 0.550 nan 8.370 nan 0.000 0.514 168 G N 2.447 111.268 108.800 0.035 0.000 2.660 168 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.247 168 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.247 168 G C 0.504 175.391 174.900 -0.021 0.000 1.328 168 G CA 0.213 45.322 45.100 0.015 0.000 0.884 168 G HN 0.900 nan 8.290 nan 0.000 0.531 169 A N -0.665 122.086 122.820 -0.116 0.000 2.259 169 A HA 0.585 4.905 4.320 -0.000 0.000 0.208 169 A C 0.639 178.087 177.584 -0.227 0.000 1.201 169 A CA 0.837 52.760 52.037 -0.191 0.000 0.824 169 A CB -0.273 18.561 19.000 -0.277 0.000 0.838 169 A HN 0.688 nan 8.150 nan 0.000 0.485 170 Y N -2.789 117.524 120.300 0.022 0.000 2.602 170 Y HA 0.577 5.127 4.550 -0.000 0.000 0.330 170 Y C -0.111 175.800 175.900 0.017 0.000 1.114 170 Y CA -1.235 56.877 58.100 0.020 0.000 1.182 170 Y CB 2.043 40.528 38.460 0.042 0.000 1.305 170 Y HN -0.169 nan 8.280 nan 0.000 0.502 171 V N 1.320 121.368 119.914 0.223 0.000 2.524 171 V HA 0.191 4.311 4.120 -0.000 0.000 0.297 171 V C -0.516 175.622 176.094 0.074 0.000 1.035 171 V CA -0.768 61.600 62.300 0.114 0.000 0.867 171 V CB 1.975 33.846 31.823 0.081 0.000 1.004 171 V HN 0.826 nan 8.190 nan 0.000 0.426 172 T N 6.626 121.218 114.554 0.063 0.000 2.794 172 T HA 0.604 4.954 4.350 -0.000 0.000 0.296 172 T C -0.523 174.199 174.700 0.036 0.000 0.949 172 T CA -0.456 61.667 62.100 0.040 0.000 1.101 172 T CB 0.378 69.270 68.868 0.041 0.000 0.905 172 T HN 0.447 nan 8.240 nan 0.000 0.516 173 L N 2.713 123.953 121.223 0.028 0.000 2.342 173 L HA 0.629 4.969 4.340 -0.000 0.000 0.271 173 L C 0.146 177.037 176.870 0.034 0.000 1.008 173 L CA -1.332 53.529 54.840 0.035 0.000 0.818 173 L CB 1.461 43.541 42.059 0.035 0.000 1.296 173 L HN 0.837 nan 8.230 nan 0.000 0.427 174 R N 2.650 123.178 120.500 0.046 0.000 2.235 174 R HA 0.592 4.932 4.340 -0.000 0.000 0.338 174 R C -0.733 175.594 176.300 0.045 0.000 1.087 174 R CA -0.404 55.722 56.100 0.045 0.000 0.948 174 R CB 0.277 30.610 30.300 0.055 0.000 1.099 174 R HN 0.713 nan 8.270 nan 0.000 0.483 175 L N 2.775 124.010 121.223 0.019 0.000 2.482 175 L HA 0.261 4.601 4.340 -0.000 0.000 0.242 175 L C 1.671 178.516 176.870 -0.041 0.000 1.210 175 L CA -1.011 53.826 54.840 -0.004 0.000 0.819 175 L CB 0.273 42.326 42.059 -0.010 0.000 1.203 175 L HN 0.591 nan 8.230 nan 0.000 0.495 176 R N 0.375 120.819 120.500 -0.093 0.000 2.092 176 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 176 R C 2.167 178.415 176.300 -0.087 0.000 1.119 176 R CA 1.468 57.474 56.100 -0.156 0.000 0.970 176 R CB -0.794 29.387 30.300 -0.199 0.000 0.864 176 R HN 0.816 nan 8.270 nan 0.000 0.440 177 S N -0.455 115.213 115.700 -0.053 0.000 2.584 177 S HA -0.005 4.465 4.470 -0.000 0.000 0.240 177 S C 1.436 176.025 174.600 -0.020 0.000 0.975 177 S CA 0.819 59.000 58.200 -0.031 0.000 0.949 177 S CB -0.287 62.901 63.200 -0.020 0.000 0.761 177 S HN 0.513 nan 8.310 nan 0.000 0.536 178 G N 0.954 109.742 108.800 -0.020 0.000 2.189 178 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.267 178 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.267 178 G C -0.085 174.818 174.900 0.004 0.000 0.975 178 G CA 0.485 45.583 45.100 -0.003 0.000 0.644 178 G HN 0.821 nan 8.290 nan 0.000 0.537 179 E N 0.151 120.352 120.200 0.001 0.000 2.437 179 E HA 0.375 4.725 4.350 -0.000 0.000 0.263 179 E C 0.668 177.275 176.600 0.012 0.000 1.030 179 E CA -0.010 56.393 56.400 0.006 0.000 0.934 179 E CB 0.108 29.811 29.700 0.004 0.000 0.943 179 E HN 0.313 nan 8.360 nan 0.000 0.444 180 M N 4.846 124.455 119.600 0.015 0.000 2.023 180 M HA 0.289 4.769 4.480 -0.000 0.000 0.325 180 M C -0.340 175.972 176.300 0.020 0.000 0.963 180 M CA -0.413 54.898 55.300 0.019 0.000 0.928 180 M CB 1.356 33.968 32.600 0.021 0.000 1.429 180 M HN 0.454 nan 8.290 nan 0.000 0.404 181 R N 2.206 122.717 120.500 0.019 0.000 2.832 181 R HA 0.619 4.959 4.340 -0.000 0.000 0.271 181 R C -0.954 175.348 176.300 0.003 0.000 0.996 181 R CA -0.616 55.497 56.100 0.021 0.000 0.977 181 R CB 2.233 32.545 30.300 0.020 0.000 1.168 181 R HN 0.498 nan 8.270 nan 0.000 0.482 182 K N 1.046 121.439 120.400 -0.011 0.000 2.132 182 K HA 0.614 4.934 4.320 -0.000 0.000 0.241 182 K C -1.104 175.379 176.600 -0.195 0.000 1.000 182 K CA -0.923 55.316 56.287 -0.079 0.000 0.911 182 K CB 1.986 34.407 32.500 -0.132 0.000 1.093 182 K HN 0.232 nan 8.250 nan 0.000 0.460 183 V N 0.474 120.286 119.914 -0.171 0.000 3.232 183 V HA 0.012 4.132 4.120 -0.000 0.000 0.303 183 V C 0.169 176.316 176.094 0.088 0.000 1.311 183 V CA -0.604 61.594 62.300 -0.170 0.000 1.061 183 V CB 2.143 33.913 31.823 -0.088 0.000 1.085 183 V HN 0.796 nan 8.190 nan 0.000 0.447 184 E N 1.498 121.746 120.200 0.080 0.000 2.273 184 E HA -0.182 4.168 4.350 -0.000 0.000 0.198 184 E C 1.482 178.178 176.600 0.160 0.000 1.002 184 E CA 1.303 57.829 56.400 0.211 0.000 0.828 184 E CB -0.213 29.528 29.700 0.068 0.000 0.747 184 E HN 1.196 nan 8.360 nan 0.000 0.491 185 A N 0.713 123.605 122.820 0.120 0.000 3.413 185 A HA -0.267 4.053 4.320 -0.000 0.000 0.268 185 A C 1.163 178.767 177.584 0.034 0.000 1.128 185 A CA 1.768 53.850 52.037 0.075 0.000 1.062 185 A CB -1.756 17.288 19.000 0.072 0.000 1.121 185 A HN 0.290 nan 8.150 nan 0.000 0.895 186 D N -0.982 119.435 120.400 0.028 0.000 2.535 186 D HA 0.365 5.005 4.640 -0.000 0.000 0.229 186 D C -0.094 176.213 176.300 0.012 0.000 1.238 186 D CA 0.734 54.742 54.000 0.012 0.000 0.824 186 D CB 0.246 41.047 40.800 0.002 0.000 1.045 186 D HN 0.737 nan 8.370 nan 0.000 0.500 187 C N 0.742 120.051 119.300 0.015 0.000 2.345 187 C HA 0.717 5.177 4.460 -0.000 0.000 0.323 187 C C 0.590 175.590 174.990 0.017 0.000 1.276 187 C CA -1.618 57.407 59.018 0.011 0.000 1.543 187 C CB 0.552 28.292 27.740 -0.000 0.000 2.211 187 C HN -0.017 nan 8.230 nan 0.000 0.493 188 R N 1.296 121.807 120.500 0.019 0.000 2.873 188 R HA 0.397 4.737 4.340 -0.000 0.000 0.267 188 R C 0.957 177.274 176.300 0.028 0.000 1.009 188 R CA 0.932 57.047 56.100 0.024 0.000 1.152 188 R CB 0.162 30.477 30.300 0.025 0.000 1.047 188 R HN 0.991 nan 8.270 nan 0.000 0.470 189 A N -0.663 122.177 122.820 0.034 0.000 1.857 189 A HA 0.241 4.561 4.320 -0.000 0.000 0.198 189 A C -0.591 177.027 177.584 0.057 0.000 1.775 189 A CA 0.528 52.594 52.037 0.049 0.000 1.281 189 A CB -0.116 18.919 19.000 0.059 0.000 1.355 189 A HN 0.679 nan 8.150 nan 0.000 0.417 190 T N 0.911 115.493 114.554 0.048 0.000 0.542 190 T HA -0.037 4.313 4.350 -0.000 0.000 0.774 190 T C -0.662 174.135 174.700 0.161 0.000 0.992 190 T CA 0.247 62.381 62.100 0.057 0.000 4.076 190 T CB -0.835 67.974 68.868 -0.099 0.000 2.303 190 T HN 0.573 nan 8.240 nan 0.000 0.398 191 L N 1.869 123.185 121.223 0.155 0.000 2.360 191 L HA 0.815 5.155 4.340 -0.000 0.000 0.271 191 L C 1.312 178.276 176.870 0.157 0.000 1.057 191 L CA 1.007 55.927 54.840 0.134 0.000 0.803 191 L CB 0.497 42.600 42.059 0.073 0.000 1.207 191 L HN 1.728 nan 8.230 nan 0.000 0.445 192 G N 1.903 110.737 108.800 0.058 0.000 3.172 192 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 192 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 192 G C -0.319 174.474 174.900 -0.179 0.000 1.009 192 G CA -0.777 44.307 45.100 -0.026 0.000 0.787 192 G HN 0.652 nan 8.290 nan 0.000 0.559 193 E N -0.306 119.796 120.200 -0.163 0.000 2.461 193 E HA 0.300 4.650 4.350 -0.000 0.000 0.263 193 E C 1.054 177.411 176.600 -0.406 0.000 1.143 193 E CA 0.006 56.303 56.400 -0.173 0.000 0.994 193 E CB 0.727 30.428 29.700 0.003 0.000 0.973 193 E HN 1.340 nan 8.360 nan 0.000 0.457 194 V N 1.880 121.581 119.914 -0.355 0.000 2.555 194 V HA 0.376 4.496 4.120 -0.000 0.000 0.286 194 V C 0.869 176.925 176.094 -0.063 0.000 1.044 194 V CA 0.270 62.413 62.300 -0.261 0.000 1.026 194 V CB 0.428 32.242 31.823 -0.015 0.000 0.981 194 V HN 0.699 nan 8.190 nan 0.000 0.480 195 G N 4.848 113.638 108.800 -0.016 0.000 2.846 195 G HA2 0.031 3.991 3.960 -0.000 0.000 0.257 195 G HA3 0.031 3.991 3.960 -0.000 0.000 0.257 195 G C 0.463 175.376 174.900 0.021 0.000 1.253 195 G CA 0.880 45.986 45.100 0.009 0.000 0.918 195 G HN 1.536 nan 8.290 nan 0.000 0.597 196 N N -2.187 116.526 118.700 0.022 0.000 2.468 196 N HA -0.260 4.480 4.740 -0.000 0.000 0.201 196 N C 1.455 176.993 175.510 0.046 0.000 0.643 196 N CA 2.370 55.439 53.050 0.032 0.000 1.579 196 N CB -1.271 37.235 38.487 0.032 0.000 1.556 196 N HN 2.165 nan 8.380 nan 0.000 0.384 197 A N -0.637 122.225 122.820 0.070 0.000 3.250 197 A HA -0.288 4.032 4.320 -0.000 0.000 0.237 197 A C 0.770 178.407 177.584 0.087 0.000 0.676 197 A CA 2.371 54.456 52.037 0.081 0.000 1.294 197 A CB -2.412 16.625 19.000 0.063 0.000 1.250 197 A HN 0.896 nan 8.150 nan 0.000 0.686 198 E N -0.105 120.138 120.200 0.072 0.000 2.365 198 E HA 0.176 4.526 4.350 -0.000 0.000 0.188 198 E C 0.939 177.579 176.600 0.067 0.000 1.102 198 E CA 0.639 57.070 56.400 0.051 0.000 0.927 198 E CB -0.558 29.159 29.700 0.027 0.000 1.073 198 E HN 0.958 nan 8.360 nan 0.000 0.467 199 H N 1.429 120.500 119.070 0.002 0.000 2.544 199 H HA 0.103 4.659 4.556 -0.000 0.000 0.269 199 H C 1.861 177.194 175.328 0.009 0.000 0.970 199 H CA 1.127 57.176 56.048 0.003 0.000 1.219 199 H CB 0.204 29.975 29.762 0.016 0.000 1.421 199 H HN 0.356 nan 8.280 nan 0.000 0.555 200 M N -0.567 118.950 119.600 -0.138 0.000 2.541 200 M HA 0.114 4.594 4.480 -0.000 0.000 0.252 200 M C 0.850 177.076 176.300 -0.123 0.000 1.125 200 M CA 0.873 56.069 55.300 -0.174 0.000 1.091 200 M CB 0.073 32.644 32.600 -0.048 0.000 1.420 200 M HN 0.179 nan 8.290 nan 0.000 0.486 201 L N 1.670 122.844 121.223 -0.082 0.000 2.465 201 L HA 0.058 4.398 4.340 -0.000 0.000 0.224 201 L C 1.439 178.273 176.870 -0.060 0.000 1.145 201 L CA 0.087 54.897 54.840 -0.051 0.000 0.834 201 L CB -0.818 41.226 42.059 -0.025 0.000 0.944 201 L HN 0.461 nan 8.230 nan 0.000 0.451 202 R N 0.025 120.465 120.500 -0.100 0.000 2.623 202 R HA 0.077 4.417 4.340 -0.000 0.000 0.271 202 R C 0.468 176.731 176.300 -0.061 0.000 1.043 202 R CA -0.034 56.019 56.100 -0.078 0.000 1.083 202 R CB 1.062 31.294 30.300 -0.112 0.000 0.974 202 R HN -0.126 nan 8.270 nan 0.000 0.436 203 V N 3.984 123.882 119.914 -0.026 0.000 3.612 203 V HA 0.067 4.187 4.120 -0.000 0.000 0.268 203 V C 1.426 177.508 176.094 -0.020 0.000 1.365 203 V CA 0.573 62.863 62.300 -0.017 0.000 1.044 203 V CB -0.626 31.205 31.823 0.014 0.000 0.820 203 V HN 1.066 nan 8.190 nan 0.000 0.444 204 L N -0.206 121.012 121.223 -0.008 0.000 3.639 204 L HA -0.356 3.984 4.340 -0.000 0.000 0.053 204 L C 1.723 178.569 176.870 -0.041 0.000 4.336 204 L CA 1.457 56.283 54.840 -0.023 0.000 0.628 204 L CB -2.016 40.005 42.059 -0.065 0.000 3.503 204 L HN 0.538 nan 8.230 nan 0.000 0.874 205 G N -0.135 108.629 108.800 -0.061 0.000 2.397 205 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.211 205 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.211 205 G C 0.061 174.892 174.900 -0.116 0.000 1.077 205 G CA 0.448 45.519 45.100 -0.049 0.000 0.649 205 G HN 0.724 nan 8.290 nan 0.000 0.511 206 K N 0.241 120.544 120.400 -0.162 0.000 2.238 206 K HA 0.883 5.202 4.320 -0.000 0.000 0.239 206 K C 1.261 177.728 176.600 -0.221 0.000 0.987 206 K CA -0.156 56.016 56.287 -0.191 0.000 0.857 206 K CB 2.068 34.436 32.500 -0.220 0.000 1.154 206 K HN 0.608 nan 8.250 nan 0.000 0.439 207 A N 1.194 123.905 122.820 -0.181 0.000 2.015 207 A HA -0.034 4.285 4.320 -0.000 0.000 0.219 207 A C 2.004 179.451 177.584 -0.229 0.000 1.163 207 A CA 1.657 53.595 52.037 -0.164 0.000 0.646 207 A CB -1.201 17.734 19.000 -0.108 0.000 0.806 207 A HN 0.936 nan 8.150 nan 0.000 0.448 208 G N -0.969 107.655 108.800 -0.293 0.000 2.509 208 G HA2 0.116 4.076 3.960 -0.000 0.000 0.218 208 G HA3 0.116 4.076 3.960 -0.000 0.000 0.218 208 G C 1.414 175.803 174.900 -0.851 0.000 1.124 208 G CA 1.130 45.999 45.100 -0.384 0.000 0.776 208 G HN 0.719 nan 8.290 nan 0.000 0.547 209 A N 0.638 122.860 122.820 -0.998 0.000 1.943 209 A HA 0.583 4.903 4.320 -0.000 0.000 0.213 209 A C 2.669 179.819 177.584 -0.723 0.000 1.181 209 A CA 1.455 52.576 52.037 -1.527 0.000 0.653 209 A CB -0.404 18.075 19.000 -0.869 0.000 0.833 209 A HN 0.516 nan 8.150 nan 0.000 0.451 210 A N 0.054 122.664 122.820 -0.350 0.000 1.930 210 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 210 A C 2.195 179.750 177.584 -0.048 0.000 1.175 210 A CA 1.233 53.194 52.037 -0.126 0.000 0.627 210 A CB -0.388 18.559 19.000 -0.088 0.000 0.815 210 A HN 0.344 nan 8.150 nan 0.000 0.443 211 R N -0.415 120.037 120.500 -0.080 0.000 2.082 211 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 211 R C 1.831 178.223 176.300 0.153 0.000 1.136 211 R CA 1.647 57.765 56.100 0.029 0.000 0.935 211 R CB -1.390 28.921 30.300 0.018 0.000 0.842 211 R HN 0.948 nan 8.270 nan 0.000 0.430 212 W N 2.224 123.559 121.300 0.058 0.000 3.109 212 W HA 0.104 4.764 4.660 -0.000 0.000 0.242 212 W C 0.673 177.237 176.519 0.075 0.000 1.318 212 W CA -0.683 56.707 57.345 0.074 0.000 1.491 212 W CB -0.752 28.748 29.460 0.068 0.000 1.120 212 W HN -0.059 nan 8.180 nan 0.000 0.715 213 R N -0.168 120.572 120.500 0.400 0.000 1.752 213 R HA 0.516 4.856 4.340 -0.000 0.000 0.123 213 R C 1.748 178.169 176.300 0.201 0.000 1.996 213 R CA 0.564 56.832 56.100 0.281 0.000 1.800 213 R CB -0.704 29.727 30.300 0.218 0.000 1.356 213 R HN 0.057 nan 8.270 nan 0.000 0.507 214 G N -0.065 108.824 108.800 0.149 0.000 3.979 214 G HA2 0.252 4.211 3.960 -0.000 0.000 0.287 214 G HA3 0.252 4.211 3.960 -0.000 0.000 0.287 214 G C -0.880 174.083 174.900 0.106 0.000 1.011 214 G CA -0.153 45.021 45.100 0.124 0.000 0.818 214 G HN 0.069 nan 8.290 nan 0.000 0.470 215 V N 2.407 122.379 119.914 0.097 0.000 2.394 215 V HA 0.474 4.594 4.120 -0.000 0.000 0.282 215 V C -0.228 175.920 176.094 0.091 0.000 1.031 215 V CA -1.056 61.300 62.300 0.092 0.000 0.881 215 V CB 1.273 33.134 31.823 0.063 0.000 0.982 215 V HN 0.190 nan 8.190 nan 0.000 0.451 216 R N 4.647 125.221 120.500 0.124 0.000 2.349 216 R HA 0.429 4.769 4.340 -0.000 0.000 0.299 216 R C -2.519 173.883 176.300 0.170 0.000 1.027 216 R CA -2.207 53.962 56.100 0.114 0.000 0.958 216 R CB 0.573 30.923 30.300 0.083 0.000 1.047 216 R HN 0.380 nan 8.270 nan 0.000 0.468 217 P HA -0.094 nan 4.420 nan 0.000 0.272 217 P C -0.489 176.953 177.300 0.238 0.000 1.210 217 P CA 0.697 63.864 63.100 0.111 0.000 0.789 217 P CB 0.369 32.107 31.700 0.064 0.000 0.849 218 T N -0.019 114.625 114.554 0.149 0.000 2.848 218 T HA 0.443 4.793 4.350 -0.000 0.000 0.285 218 T C -0.622 174.144 174.700 0.110 0.000 0.995 218 T CA -0.559 61.654 62.100 0.188 0.000 0.970 218 T CB 1.040 69.880 68.868 -0.046 0.000 0.976 218 T HN -0.001 nan 8.240 nan 0.000 0.441 219 V N 3.918 123.912 119.914 0.134 0.000 2.370 219 V HA 0.475 4.595 4.120 -0.000 0.000 0.283 219 V C 0.026 176.141 176.094 0.035 0.000 1.023 219 V CA -1.112 61.223 62.300 0.059 0.000 0.857 219 V CB 1.078 32.926 31.823 0.041 0.000 0.985 219 V HN 0.739 nan 8.190 nan 0.000 0.443 220 R N 3.022 123.520 120.500 -0.003 0.000 2.410 220 R HA 0.509 4.849 4.340 -0.000 0.000 0.288 220 R C 1.555 177.773 176.300 -0.136 0.000 1.051 220 R CA 0.118 56.192 56.100 -0.043 0.000 1.021 220 R CB 0.444 30.734 30.300 -0.016 0.000 1.032 220 R HN 0.762 nan 8.270 nan 0.000 0.481 221 G N 0.468 109.051 108.800 -0.361 0.000 2.529 221 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.219 221 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.219 221 G C 1.323 176.091 174.900 -0.220 0.000 1.177 221 G CA 1.640 46.343 45.100 -0.661 0.000 0.773 221 G HN 0.643 nan 8.290 nan 0.000 0.573 222 T N 0.772 115.254 114.554 -0.120 0.000 2.946 222 T HA 0.082 4.432 4.350 -0.000 0.000 0.271 222 T C 2.229 176.902 174.700 -0.045 0.000 1.104 222 T CA 1.837 63.889 62.100 -0.081 0.000 1.114 222 T CB -0.368 68.523 68.868 0.039 0.000 0.867 222 T HN 0.374 nan 8.240 nan 0.000 0.513 223 A N 0.410 123.201 122.820 -0.049 0.000 2.251 223 A HA 0.483 4.803 4.320 -0.000 0.000 0.209 223 A C 1.111 178.676 177.584 -0.032 0.000 1.187 223 A CA 0.117 52.136 52.037 -0.030 0.000 0.823 223 A CB -0.377 18.609 19.000 -0.023 0.000 0.846 223 A HN 0.785 nan 8.150 nan 0.000 0.486 224 M N -2.570 117.004 119.600 -0.043 0.000 2.752 224 M HA 0.622 5.102 4.480 -0.000 0.000 0.285 224 M C -1.383 174.903 176.300 -0.022 0.000 1.140 224 M CA -0.960 54.324 55.300 -0.027 0.000 0.767 224 M CB 0.571 33.160 32.600 -0.018 0.000 1.736 224 M HN -0.090 nan 8.290 nan 0.000 0.452 225 N N 0.359 119.050 118.700 -0.015 0.000 2.466 225 N HA 0.461 5.201 4.740 -0.000 0.000 0.294 225 N C -2.345 173.156 175.510 -0.016 0.000 1.129 225 N CA -1.541 51.498 53.050 -0.018 0.000 0.931 225 N CB 1.113 39.587 38.487 -0.021 0.000 1.193 225 N HN 0.353 nan 8.380 nan 0.000 0.500 226 P HA -0.207 nan 4.420 nan 0.000 0.216 226 P C 1.049 178.323 177.300 -0.045 0.000 1.157 226 P CA 1.138 64.217 63.100 -0.034 0.000 0.880 226 P CB 0.190 31.868 31.700 -0.038 0.000 0.791 227 V N 0.455 120.345 119.914 -0.040 0.000 2.370 227 V HA -0.289 3.831 4.120 -0.000 0.000 0.252 227 V C 1.884 177.941 176.094 -0.062 0.000 1.068 227 V CA 2.343 64.615 62.300 -0.046 0.000 1.061 227 V CB -1.325 30.477 31.823 -0.036 0.000 0.656 227 V HN 0.197 nan 8.190 nan 0.000 0.455 228 D N -1.783 118.585 120.400 -0.053 0.000 2.255 228 D HA 0.010 4.650 4.640 -0.000 0.000 0.224 228 D C 1.041 177.282 176.300 -0.099 0.000 0.997 228 D CA 0.789 54.749 54.000 -0.066 0.000 0.906 228 D CB -0.133 40.648 40.800 -0.032 0.000 1.047 228 D HN 0.463 nan 8.370 nan 0.000 0.458 229 H N 0.493 119.472 119.070 -0.152 0.000 2.529 229 H HA 0.189 4.745 4.556 -0.000 0.000 0.348 229 H C -1.912 173.300 175.328 -0.195 0.000 1.152 229 H CA -1.912 54.019 56.048 -0.195 0.000 1.202 229 H CB 2.649 32.326 29.762 -0.142 0.000 1.562 229 H HN -0.297 nan 8.280 nan 0.000 0.515 230 P HA -0.075 nan 4.420 nan 0.000 0.221 230 P C 0.474 177.731 177.300 -0.071 0.000 1.145 230 P CA 1.391 64.336 63.100 -0.258 0.000 0.795 230 P CB 0.123 31.559 31.700 -0.439 0.000 0.775 231 H N -1.799 117.450 119.070 0.298 0.000 2.497 231 H HA 0.209 4.765 4.556 -0.000 0.000 0.282 231 H C 1.120 176.335 175.328 -0.188 0.000 1.003 231 H CA 0.040 56.035 56.048 -0.089 0.000 1.307 231 H CB -0.469 29.165 29.762 -0.215 0.000 1.437 231 H HN 0.028 nan 8.280 nan 0.000 0.544 232 G N 2.014 110.835 108.800 0.035 0.000 2.500 232 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.309 232 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.309 232 G C 0.751 175.604 174.900 -0.079 0.000 0.236 232 G CA 0.378 45.462 45.100 -0.027 0.000 1.128 232 G HN 0.532 nan 8.290 nan 0.000 0.495 233 G N 1.501 110.247 108.800 -0.089 0.000 2.647 233 G HA2 0.559 4.519 3.960 -0.000 0.000 0.234 233 G HA3 0.559 4.519 3.960 -0.000 0.000 0.234 233 G C 1.054 175.916 174.900 -0.063 0.000 1.252 233 G CA 0.387 45.429 45.100 -0.097 0.000 0.846 233 G HN 1.020 nan 8.290 nan 0.000 0.589 234 G N -0.537 108.231 108.800 -0.054 0.000 2.928 234 G HA2 0.373 4.333 3.960 -0.000 0.000 0.163 234 G HA3 0.373 4.333 3.960 -0.000 0.000 0.163 234 G C -0.255 174.633 174.900 -0.021 0.000 1.573 234 G CA -0.297 44.782 45.100 -0.035 0.000 1.084 234 G HN 0.540 nan 8.290 nan 0.000 0.569 235 E N 0.469 120.661 120.200 -0.013 0.000 2.026 235 E HA 0.493 4.843 4.350 -0.000 0.000 0.253 235 E C 0.117 176.715 176.600 -0.004 0.000 1.056 235 E CA 0.614 57.009 56.400 -0.009 0.000 0.927 235 E CB -0.034 29.661 29.700 -0.008 0.000 1.172 235 E HN 1.074 nan 8.360 nan 0.000 0.445 236 G N 2.843 111.641 108.800 -0.003 0.000 3.373 236 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.685 236 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.685 236 G C 0.433 175.337 174.900 0.007 0.000 1.166 236 G CA -0.245 44.856 45.100 0.001 0.000 1.063 236 G HN 0.526 nan 8.290 nan 0.000 0.481 237 R N 0.847 121.351 120.500 0.008 0.000 3.266 237 R HA -0.416 3.924 4.340 -0.000 0.000 0.386 237 R C 1.465 177.787 176.300 0.037 0.000 0.753 237 R CA 2.525 58.636 56.100 0.018 0.000 0.299 237 R CB -1.200 29.109 30.300 0.015 0.000 0.585 237 R HN 1.381 nan 8.270 nan 0.000 0.243 238 N N -1.960 116.768 118.700 0.047 0.000 6.583 238 N HA -0.216 4.523 4.740 -0.000 0.000 0.406 238 N C -0.207 175.404 175.510 0.168 0.000 0.938 238 N CA 1.772 54.867 53.050 0.074 0.000 1.578 238 N CB -0.386 38.122 38.487 0.035 0.000 0.780 238 N HN 0.386 nan 8.380 nan 0.000 0.421 239 F N -2.298 117.628 119.950 -0.041 0.000 4.402 239 F HA 0.476 5.003 4.527 -0.000 0.000 0.326 239 F C 0.696 176.471 175.800 -0.042 0.000 0.942 239 F CA 1.014 58.983 58.000 -0.052 0.000 0.803 239 F CB 0.068 39.020 39.000 -0.079 0.000 1.893 239 F HN 0.871 nan 8.300 nan 0.000 0.482 240 G N 2.204 111.248 108.800 0.407 0.000 2.173 240 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.142 240 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.142 240 G C -0.761 174.169 174.900 0.052 0.000 1.019 240 G CA -0.212 44.999 45.100 0.186 0.000 0.699 240 G HN 0.426 nan 8.290 nan 0.000 0.495 241 K N 0.565 120.989 120.400 0.039 0.000 2.208 241 K HA 0.512 4.832 4.320 -0.000 0.000 0.247 241 K C -0.255 176.468 176.600 0.206 0.000 0.953 241 K CA -1.077 55.215 56.287 0.009 0.000 0.837 241 K CB 1.066 33.550 32.500 -0.026 0.000 1.131 241 K HN 0.228 nan 8.250 nan 0.000 0.431 242 H N 1.952 121.151 119.070 0.215 0.000 2.964 242 H HA 0.055 4.611 4.556 -0.000 0.000 0.328 242 H C -2.145 173.369 175.328 0.311 0.000 1.030 242 H CA -1.559 54.618 56.048 0.214 0.000 1.445 242 H CB -0.115 29.726 29.762 0.132 0.000 1.449 242 H HN 0.203 nan 8.280 nan 0.000 0.581 243 P HA 0.074 nan 4.420 nan 0.000 0.276 243 P C -0.439 177.100 177.300 0.398 0.000 1.243 243 P CA -0.062 63.355 63.100 0.528 0.000 0.768 243 P CB 0.741 32.621 31.700 0.300 0.000 0.856 244 V N -0.075 120.086 119.914 0.412 0.000 3.203 244 V HA 0.754 4.874 4.120 -0.000 0.000 0.305 244 V C 0.051 176.217 176.094 0.119 0.000 1.361 244 V CA -0.909 61.500 62.300 0.183 0.000 1.066 244 V CB 1.356 33.234 31.823 0.092 0.000 1.085 244 V HN 0.548 nan 8.190 nan 0.000 0.456 245 T N -2.009 112.611 114.554 0.109 0.000 2.754 245 T HA 0.514 4.864 4.350 -0.000 0.000 0.286 245 T C -2.124 172.526 174.700 -0.084 0.000 0.997 245 T CA -1.398 60.794 62.100 0.154 0.000 0.982 245 T CB 0.788 69.829 68.868 0.288 0.000 1.027 245 T HN 0.699 nan 8.240 nan 0.000 0.529 246 P HA 0.161 nan 4.420 nan 0.000 0.285 246 P C -0.458 176.279 177.300 -0.939 0.000 1.521 246 P CA 0.353 62.921 63.100 -0.886 0.000 0.792 246 P CB -0.451 30.664 31.700 -0.975 0.000 1.613 247 W N -1.785 119.382 121.300 -0.221 0.000 0.985 247 W HA 0.269 4.929 4.660 -0.000 0.000 0.171 247 W C 0.441 176.894 176.519 -0.110 0.000 0.701 247 W CA -0.096 57.168 57.345 -0.135 0.000 0.807 247 W CB -0.129 29.283 29.460 -0.080 0.000 0.801 247 W HN 0.127 nan 8.180 nan 0.000 0.401 248 G N 2.439 111.246 108.800 0.012 0.000 2.370 248 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.295 248 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.295 248 G C -0.921 174.014 174.900 0.058 0.000 1.045 248 G CA 0.381 45.486 45.100 0.009 0.000 1.199 248 G HN 0.090 nan 8.290 nan 0.000 0.513 249 V N 1.976 121.934 119.914 0.074 0.000 2.711 249 V HA 0.355 4.475 4.120 -0.000 0.000 0.304 249 V C 0.295 176.439 176.094 0.083 0.000 1.097 249 V CA -1.467 60.877 62.300 0.074 0.000 0.906 249 V CB 1.956 33.826 31.823 0.078 0.000 1.015 249 V HN 0.603 nan 8.190 nan 0.000 0.427 250 Q N 2.050 121.891 119.800 0.069 0.000 2.398 250 Q HA -0.000 4.340 4.340 -0.000 0.000 0.329 250 Q C 0.743 176.794 176.000 0.085 0.000 1.079 250 Q CA 0.554 56.402 55.803 0.076 0.000 1.041 250 Q CB 0.519 29.284 28.738 0.045 0.000 1.084 250 Q HN 0.818 nan 8.270 nan 0.000 0.386 251 T N 1.812 116.433 114.554 0.112 0.000 3.033 251 T HA 0.021 4.371 4.350 -0.000 0.000 0.248 251 T C 0.226 174.975 174.700 0.082 0.000 1.040 251 T CA 0.539 62.705 62.100 0.110 0.000 1.133 251 T CB 0.414 69.374 68.868 0.154 0.000 0.895 251 T HN 0.310 nan 8.240 nan 0.000 0.465 252 K N 1.473 121.920 120.400 0.077 0.000 2.292 252 K HA 0.508 4.828 4.320 -0.000 0.000 0.270 252 K C 0.604 177.226 176.600 0.036 0.000 1.062 252 K CA 0.012 56.330 56.287 0.051 0.000 0.916 252 K CB 1.414 33.942 32.500 0.047 0.000 1.166 252 K HN 0.301 nan 8.250 nan 0.000 0.458 253 G N 2.661 111.477 108.800 0.027 0.000 2.905 253 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.199 253 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.199 253 G C -0.301 174.608 174.900 0.015 0.000 1.370 253 G CA -0.691 44.420 45.100 0.017 0.000 0.966 253 G HN 0.385 nan 8.290 nan 0.000 0.522 254 K N 1.786 122.197 120.400 0.019 0.000 2.491 254 K HA 0.200 4.520 4.320 -0.000 0.000 0.279 254 K C 1.223 177.830 176.600 0.012 0.000 1.026 254 K CA 0.269 56.565 56.287 0.015 0.000 1.070 254 K CB 1.378 33.890 32.500 0.020 0.000 0.887 254 K HN 0.291 nan 8.250 nan 0.000 0.481 255 K N 0.950 121.353 120.400 0.006 0.000 1.968 255 K HA -0.122 4.198 4.320 -0.000 0.000 0.215 255 K C 0.738 177.338 176.600 0.001 0.000 1.040 255 K CA 2.221 58.510 56.287 0.003 0.000 0.959 255 K CB -0.431 32.068 32.500 -0.002 0.000 0.740 255 K HN 0.973 nan 8.250 nan 0.000 0.443 256 T N -2.635 111.917 114.554 -0.004 0.000 5.142 256 T HA -0.172 4.178 4.350 -0.000 0.000 0.277 256 T C -0.385 174.308 174.700 -0.013 0.000 1.934 256 T CA 0.590 62.685 62.100 -0.009 0.000 3.354 256 T CB -1.888 66.975 68.868 -0.008 0.000 1.135 256 T HN 0.297 nan 8.240 nan 0.000 1.058 257 R N 1.108 121.601 120.500 -0.012 0.000 2.239 257 R HA 0.592 4.932 4.340 -0.000 0.000 0.332 257 R C -0.854 175.437 176.300 -0.016 0.000 0.988 257 R CA -0.203 55.889 56.100 -0.013 0.000 0.859 257 R CB 0.865 31.159 30.300 -0.011 0.000 1.148 257 R HN 0.352 nan 8.270 nan 0.000 0.482 258 S N 4.191 119.880 115.700 -0.019 0.000 2.060 258 S HA 0.184 4.654 4.470 -0.000 0.000 0.156 258 S C 0.080 174.667 174.600 -0.022 0.000 1.690 258 S CA -0.767 57.421 58.200 -0.021 0.000 1.238 258 S CB 0.382 63.569 63.200 -0.022 0.000 1.150 258 S HN 0.651 nan 8.310 nan 0.000 0.437 259 N N 2.310 120.996 118.700 -0.023 0.000 2.648 259 N HA 0.174 4.914 4.740 -0.000 0.000 0.234 259 N C 0.850 176.339 175.510 -0.035 0.000 1.034 259 N CA 0.415 53.450 53.050 -0.025 0.000 1.205 259 N CB 0.156 38.631 38.487 -0.020 0.000 1.573 259 N HN 0.427 nan 8.380 nan 0.000 0.615 260 K N -0.394 119.977 120.400 -0.049 0.000 3.575 260 K HA -0.224 4.096 4.320 -0.000 0.000 0.272 260 K C 1.474 178.025 176.600 -0.082 0.000 1.019 260 K CA 1.296 57.545 56.287 -0.062 0.000 1.123 260 K CB -0.785 31.687 32.500 -0.046 0.000 1.364 260 K HN 0.211 nan 8.250 nan 0.000 0.482 261 R N 0.577 121.036 120.500 -0.067 0.000 2.055 261 R HA -0.053 4.287 4.340 -0.000 0.000 0.226 261 R C 1.988 178.208 176.300 -0.135 0.000 1.135 261 R CA 2.126 58.182 56.100 -0.073 0.000 0.959 261 R CB -0.138 30.147 30.300 -0.026 0.000 0.854 261 R HN 0.425 nan 8.270 nan 0.000 0.431 262 T N -1.990 112.509 114.554 -0.092 0.000 3.100 262 T HA 0.031 4.381 4.350 -0.000 0.000 0.253 262 T C 1.076 175.653 174.700 -0.206 0.000 1.118 262 T CA 0.390 62.432 62.100 -0.097 0.000 1.058 262 T CB 0.064 68.983 68.868 0.084 0.000 0.953 262 T HN 0.085 nan 8.240 nan 0.000 0.515 263 D N 2.171 122.466 120.400 -0.175 0.000 2.190 263 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 263 D C 1.931 178.093 176.300 -0.229 0.000 0.992 263 D CA 1.327 55.237 54.000 -0.149 0.000 0.854 263 D CB -0.209 40.527 40.800 -0.108 0.000 0.936 263 D HN 0.556 nan 8.370 nan 0.000 0.462 264 K N 0.822 120.970 120.400 -0.418 0.000 2.034 264 K HA -0.187 4.133 4.320 -0.000 0.000 0.214 264 K C 1.555 177.915 176.600 -0.400 0.000 1.051 264 K CA 1.384 57.371 56.287 -0.501 0.000 0.931 264 K CB -0.923 31.099 32.500 -0.796 0.000 0.715 264 K HN 0.212 nan 8.250 nan 0.000 0.446 265 F N 0.580 120.466 119.950 -0.108 0.000 2.795 265 F HA 0.252 4.778 4.527 -0.000 0.000 0.303 265 F C 0.204 175.947 175.800 -0.096 0.000 1.186 265 F CA -0.403 57.510 58.000 -0.144 0.000 1.415 265 F CB -0.109 38.796 39.000 -0.158 0.000 1.106 265 F HN -0.100 nan 8.300 nan 0.000 0.558 266 I N 0.551 121.135 120.570 0.023 0.000 2.330 266 I HA 0.127 4.297 4.170 -0.000 0.000 0.289 266 I C 0.568 176.685 176.117 0.001 0.000 1.001 266 I CA -0.384 60.926 61.300 0.016 0.000 1.193 266 I CB 1.689 39.688 38.000 -0.002 0.000 1.345 266 I HN -0.098 nan 8.210 nan 0.000 0.461 267 V N 5.042 124.962 119.914 0.011 0.000 2.788 267 V HA 0.236 4.356 4.120 -0.000 0.000 0.241 267 V C 0.769 176.867 176.094 0.007 0.000 1.083 267 V CA 0.313 62.618 62.300 0.009 0.000 1.103 267 V CB -0.150 31.683 31.823 0.017 0.000 0.800 267 V HN 0.671 nan 8.190 nan 0.000 0.476 268 R N 0.357 120.863 120.500 0.009 0.000 2.574 268 R HA 0.413 4.753 4.340 -0.000 0.000 0.288 268 R C 0.256 176.560 176.300 0.007 0.000 1.004 268 R CA -0.667 55.438 56.100 0.008 0.000 0.895 268 R CB 2.017 32.323 30.300 0.011 0.000 1.191 268 R HN 0.096 nan 8.270 nan 0.000 0.444 269 R N 1.854 122.356 120.500 0.004 0.000 0.595 269 R HA 0.164 4.504 4.340 -0.000 0.000 0.044 269 R C 0.402 176.705 176.300 0.004 0.000 0.435 269 R CA 0.303 56.404 56.100 0.003 0.000 2.175 269 R CB 0.015 30.315 30.300 0.000 0.000 0.479 269 R HN 0.565 nan 8.270 nan 0.000 0.808 270 R N 0.042 120.543 120.500 0.002 0.000 2.771 270 R HA 0.333 4.673 4.340 -0.000 0.000 0.274 270 R C -1.199 175.103 176.300 0.002 0.000 0.987 270 R CA -0.293 55.808 56.100 0.002 0.000 0.908 270 R CB 1.950 32.250 30.300 0.000 0.000 1.213 270 R HN 0.454 nan 8.270 nan 0.000 0.468 271 S N 0.000 115.701 115.700 0.002 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 271 S CA 0.000 58.202 58.200 0.003 0.000 1.107 271 S CB 0.000 63.203 63.200 0.005 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517