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 2x06_1_C DATA FIRST_RESID 2 DATA SEQUENCE ILKPENEKKL IIDVLKKFGV PEEDAKITAD VFVDADLKGF TSHGIGRFPQ DATA SEQUENCE YITALKLGNI NPKPDIKIVK ESPATAVIDG DLGLGQVVGK KAXELAIKKA DATA SEQUENCE KNVGVGVVAT RNANHFGIAG YYSELAXNQD XIGITITNTE PAXAPFGGKE DATA SEQUENCE KILGTNPIAI AFKGNKYKFS LDXATASIAR GKILEALRKK IKIPEGCAVD DATA SEQUENCE KDGKPTTDPA KALEGCILPF GGPKGYGLAL AIEXLSAIGG AEVGTKVKGT DATA SEQUENCE ANPEERCTKG DLFIAINPEF FXGKEEFKRK VDELLDEIKN SEPAEGFEIL DATA SEQUENCE IPGEIEERNK XKRKDGFEID KNLYNQLKEI CNELGLNIED YIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.990 176.117 -0.212 0.000 1.063 2 I CA 0.000 61.213 61.300 -0.145 0.000 1.566 2 I CB 0.000 37.940 38.000 -0.099 0.000 1.214 3 L N 7.744 128.718 121.223 -0.415 0.000 2.275 3 L HA 0.499 4.839 4.340 0.000 0.000 0.288 3 L C -0.365 176.166 176.870 -0.565 0.000 1.046 3 L CA 0.113 54.660 54.840 -0.488 0.000 0.805 3 L CB 0.739 42.433 42.059 -0.609 0.000 1.193 3 L HN 0.350 nan 8.230 nan 0.000 0.426 4 K N 7.138 127.388 120.400 -0.249 0.000 2.201 4 K HA 0.328 4.648 4.320 0.000 0.000 0.278 4 K C -1.821 174.762 176.600 -0.030 0.000 1.027 4 K CA -1.630 54.586 56.287 -0.119 0.000 0.909 4 K CB 1.000 33.470 32.500 -0.049 0.000 1.062 4 K HN 0.388 nan 8.250 nan 0.000 0.465 5 P HA -0.275 nan 4.420 nan 0.000 0.219 5 P C 0.489 177.835 177.300 0.077 0.000 1.161 5 P CA 1.728 64.916 63.100 0.146 0.000 0.909 5 P CB 0.249 32.028 31.700 0.131 0.000 0.793 6 E N -0.562 119.669 120.200 0.053 0.000 2.153 6 E HA -0.157 4.193 4.350 0.000 0.000 0.194 6 E C 1.742 178.374 176.600 0.052 0.000 0.988 6 E CA 1.329 57.755 56.400 0.044 0.000 0.811 6 E CB -1.165 28.557 29.700 0.037 0.000 0.746 6 E HN 0.475 nan 8.360 nan 0.000 0.466 7 N N 0.347 119.081 118.700 0.056 0.000 2.354 7 N HA -0.119 4.621 4.740 0.000 0.000 0.179 7 N C 1.745 177.295 175.510 0.067 0.000 1.021 7 N CA 0.716 53.832 53.050 0.110 0.000 0.887 7 N CB 0.054 38.603 38.487 0.103 0.000 0.974 7 N HN 0.215 nan 8.380 nan 0.000 0.437 8 E N 1.806 122.011 120.200 0.008 0.000 2.072 8 E HA -0.220 4.130 4.350 0.000 0.000 0.191 8 E C 1.896 178.423 176.600 -0.121 0.000 0.985 8 E CA 0.992 57.360 56.400 -0.054 0.000 0.801 8 E CB 0.135 29.862 29.700 0.046 0.000 0.750 8 E HN 0.177 nan 8.360 nan 0.000 0.452 9 K N 0.935 121.305 120.400 -0.050 0.000 2.057 9 K HA -0.204 4.116 4.320 0.000 0.000 0.207 9 K C 2.243 178.803 176.600 -0.068 0.000 1.049 9 K CA 1.586 57.836 56.287 -0.062 0.000 0.931 9 K CB -0.031 32.466 32.500 -0.004 0.000 0.714 9 K HN -0.070 nan 8.250 nan 0.000 0.440 10 K N 0.344 120.740 120.400 -0.007 0.000 2.057 10 K HA -0.158 4.163 4.320 0.000 0.000 0.207 10 K C 2.094 178.637 176.600 -0.094 0.000 1.049 10 K CA 1.176 57.497 56.287 0.056 0.000 0.931 10 K CB -0.143 32.489 32.500 0.220 0.000 0.714 10 K HN 0.110 nan 8.250 nan 0.000 0.440 11 L N 1.465 122.471 121.223 -0.361 0.000 2.046 11 L HA -0.113 4.227 4.340 0.000 0.000 0.208 11 L C 1.849 178.459 176.870 -0.433 0.000 1.077 11 L CA 1.609 55.965 54.840 -0.806 0.000 0.747 11 L CB -0.275 41.319 42.059 -0.776 0.000 0.896 11 L HN 0.252 nan 8.230 nan 0.000 0.432 12 I N -1.248 119.076 120.570 -0.409 0.000 2.286 12 I HA -0.273 3.897 4.170 0.000 0.000 0.245 12 I C 2.348 178.369 176.117 -0.159 0.000 1.104 12 I CA 1.161 62.173 61.300 -0.480 0.000 1.397 12 I CB -0.167 37.393 38.000 -0.732 0.000 1.072 12 I HN 0.210 nan 8.210 nan 0.000 0.417 13 I N 0.720 121.224 120.570 -0.109 0.000 2.163 13 I HA -0.297 3.873 4.170 0.000 0.000 0.240 13 I C 2.101 178.236 176.117 0.031 0.000 1.081 13 I CA 1.485 62.779 61.300 -0.010 0.000 1.353 13 I CB -0.420 37.582 38.000 0.004 0.000 1.054 13 I HN 0.174 nan 8.210 nan 0.000 0.407 14 D N 0.437 120.845 120.400 0.014 0.000 2.104 14 D HA -0.159 4.481 4.640 0.000 0.000 0.194 14 D C 2.337 178.678 176.300 0.067 0.000 0.994 14 D CA 1.196 55.227 54.000 0.053 0.000 0.830 14 D CB -0.410 40.448 40.800 0.098 0.000 0.959 14 D HN 0.090 nan 8.370 nan 0.000 0.452 15 V N 0.678 120.634 119.914 0.069 0.000 2.295 15 V HA -0.217 3.903 4.120 0.000 0.000 0.246 15 V C 2.587 178.851 176.094 0.283 0.000 1.049 15 V CA 1.235 63.637 62.300 0.169 0.000 1.024 15 V CB -0.445 31.530 31.823 0.253 0.000 0.648 15 V HN 0.219 nan 8.190 nan 0.000 0.447 16 L N -0.727 120.663 121.223 0.278 0.000 2.083 16 L HA -0.184 4.156 4.340 0.000 0.000 0.209 16 L C 2.605 179.626 176.870 0.252 0.000 1.083 16 L CA 1.573 56.599 54.840 0.308 0.000 0.752 16 L CB -0.615 41.581 42.059 0.228 0.000 0.899 16 L HN 0.275 nan 8.230 nan 0.000 0.433 17 K N -0.053 120.440 120.400 0.155 0.000 2.063 17 K HA -0.188 4.132 4.320 0.000 0.000 0.208 17 K C 2.118 178.767 176.600 0.082 0.000 1.048 17 K CA 1.087 57.438 56.287 0.107 0.000 0.928 17 K CB -0.032 32.511 32.500 0.072 0.000 0.713 17 K HN 0.122 nan 8.250 nan 0.000 0.442 18 K N 0.152 120.581 120.400 0.047 0.000 2.160 18 K HA -0.140 4.180 4.320 0.000 0.000 0.206 18 K C 1.717 178.203 176.600 -0.190 0.000 1.047 18 K CA 1.344 57.575 56.287 -0.093 0.000 0.930 18 K CB -0.255 32.137 32.500 -0.179 0.000 0.720 18 K HN 0.174 nan 8.250 nan 0.000 0.450 19 F N -0.107 119.861 119.950 0.029 0.000 2.797 19 F HA 0.133 4.660 4.527 0.000 0.000 0.302 19 F C 1.421 177.238 175.800 0.030 0.000 1.130 19 F CA 0.606 58.621 58.000 0.026 0.000 1.387 19 F CB 0.190 39.208 39.000 0.029 0.000 1.107 19 F HN 0.211 nan 8.300 nan 0.000 0.577 20 G N 0.307 109.199 108.800 0.154 0.000 2.141 20 G HA2 -0.247 3.713 3.960 0.000 0.000 0.242 20 G HA3 -0.247 3.713 3.960 0.000 0.000 0.242 20 G C 0.034 175.002 174.900 0.113 0.000 0.982 20 G CA -0.033 45.131 45.100 0.107 0.000 0.662 20 G HN 0.096 nan 8.290 nan 0.000 0.527 21 V N 2.068 122.067 119.914 0.142 0.000 2.521 21 V HA 0.310 4.430 4.120 0.000 0.000 0.286 21 V C -1.132 175.019 176.094 0.094 0.000 1.034 21 V CA -0.899 61.472 62.300 0.119 0.000 1.045 21 V CB 0.964 32.872 31.823 0.141 0.000 0.974 21 V HN 0.190 nan 8.190 nan 0.000 0.480 22 P HA 0.046 nan 4.420 nan 0.000 0.266 22 P C 0.887 178.225 177.300 0.064 0.000 1.195 22 P CA 0.025 63.162 63.100 0.062 0.000 0.768 22 P CB 0.666 32.398 31.700 0.054 0.000 0.838 23 E N 2.085 122.318 120.200 0.056 0.000 2.070 23 E HA -0.299 4.051 4.350 0.000 0.000 0.197 23 E C 1.353 177.986 176.600 0.054 0.000 1.004 23 E CA 1.403 57.836 56.400 0.054 0.000 0.805 23 E CB -0.013 29.714 29.700 0.045 0.000 0.744 23 E HN 0.378 nan 8.360 nan 0.000 0.451 24 E N 0.752 120.982 120.200 0.050 0.000 2.085 24 E HA -0.193 4.157 4.350 0.000 0.000 0.194 24 E C 1.814 178.450 176.600 0.060 0.000 0.994 24 E CA 1.288 57.718 56.400 0.051 0.000 0.801 24 E CB -0.331 29.396 29.700 0.046 0.000 0.743 24 E HN 0.384 nan 8.360 nan 0.000 0.453 25 D N 0.379 120.819 120.400 0.066 0.000 2.178 25 D HA -0.085 4.555 4.640 0.000 0.000 0.201 25 D C 1.749 178.104 176.300 0.091 0.000 0.980 25 D CA 1.334 55.381 54.000 0.079 0.000 0.842 25 D CB -0.195 40.654 40.800 0.081 0.000 0.948 25 D HN 0.183 nan 8.370 nan 0.000 0.472 26 A N 0.665 123.535 122.820 0.085 0.000 1.929 26 A HA -0.128 4.193 4.320 0.000 0.000 0.216 26 A C 2.024 179.644 177.584 0.061 0.000 1.176 26 A CA 1.026 53.115 52.037 0.086 0.000 0.628 26 A CB -0.206 18.842 19.000 0.080 0.000 0.816 26 A HN 0.083 nan 8.150 nan 0.000 0.444 27 K N -0.350 120.082 120.400 0.052 0.000 2.097 27 K HA -0.029 4.291 4.320 0.000 0.000 0.205 27 K C 1.759 178.386 176.600 0.045 0.000 1.050 27 K CA 1.393 57.705 56.287 0.041 0.000 0.938 27 K CB -0.341 32.184 32.500 0.043 0.000 0.718 27 K HN 0.519 nan 8.250 nan 0.000 0.442 28 I N 0.825 121.430 120.570 0.057 0.000 2.179 28 I HA -0.289 3.881 4.170 0.000 0.000 0.242 28 I C 2.205 178.332 176.117 0.016 0.000 1.088 28 I CA 1.371 62.702 61.300 0.052 0.000 1.357 28 I CB -0.533 37.514 38.000 0.077 0.000 1.051 28 I HN 0.170 nan 8.210 nan 0.000 0.409 29 T N 0.830 115.432 114.554 0.081 0.000 2.684 29 T HA -0.213 4.137 4.350 0.000 0.000 0.267 29 T C 2.042 176.852 174.700 0.182 0.000 1.036 29 T CA 1.576 63.772 62.100 0.160 0.000 1.148 29 T CB -0.406 68.621 68.868 0.265 0.000 0.863 29 T HN 0.495 nan 8.240 nan 0.000 0.436 30 A N 1.746 124.614 122.820 0.080 0.000 1.902 30 A HA -0.154 4.166 4.320 0.000 0.000 0.217 30 A C 2.135 179.740 177.584 0.034 0.000 1.181 30 A CA 1.788 53.835 52.037 0.018 0.000 0.623 30 A CB -0.691 18.273 19.000 -0.061 0.000 0.818 30 A HN 0.335 nan 8.150 nan 0.000 0.443 31 D N -0.315 120.079 120.400 -0.010 0.000 2.117 31 D HA -0.105 4.535 4.640 0.000 0.000 0.197 31 D C 2.073 178.283 176.300 -0.150 0.000 0.987 31 D CA 1.408 55.392 54.000 -0.027 0.000 0.829 31 D CB -0.311 40.508 40.800 0.032 0.000 0.961 31 D HN 0.216 nan 8.370 nan 0.000 0.460 32 V N 0.400 120.079 119.914 -0.391 0.000 2.295 32 V HA -0.243 3.877 4.120 0.000 0.000 0.246 32 V C 2.155 178.076 176.094 -0.290 0.000 1.049 32 V CA 1.328 63.257 62.300 -0.618 0.000 1.024 32 V CB -0.708 30.664 31.823 -0.752 0.000 0.648 32 V HN 0.099 nan 8.190 nan 0.000 0.447 33 F N 0.105 119.940 119.950 -0.192 0.000 2.095 33 F HA -0.203 4.324 4.527 0.000 0.000 0.298 33 F C 2.389 178.125 175.800 -0.107 0.000 1.104 33 F CA 1.997 59.913 58.000 -0.140 0.000 1.232 33 F CB -0.786 38.083 39.000 -0.219 0.000 0.987 33 F HN -0.070 nan 8.300 nan 0.000 0.475 34 V N -0.309 119.662 119.914 0.094 0.000 2.407 34 V HA -0.300 3.820 4.120 0.000 0.000 0.248 34 V C 1.955 178.049 176.094 0.000 0.000 1.055 34 V CA 2.121 64.453 62.300 0.053 0.000 1.049 34 V CB -0.581 31.278 31.823 0.059 0.000 0.662 34 V HN 0.265 nan 8.190 nan 0.000 0.455 35 D N 0.314 120.713 120.400 -0.002 0.000 2.092 35 D HA -0.163 4.477 4.640 0.000 0.000 0.193 35 D C 2.195 178.487 176.300 -0.014 0.000 0.994 35 D CA 1.701 55.707 54.000 0.009 0.000 0.828 35 D CB -0.234 40.610 40.800 0.073 0.000 0.963 35 D HN 0.354 nan 8.370 nan 0.000 0.450 36 A N 0.507 123.329 122.820 0.004 0.000 1.892 36 A HA -0.227 4.093 4.320 0.000 0.000 0.218 36 A C 2.013 179.563 177.584 -0.057 0.000 1.188 36 A CA 2.090 54.175 52.037 0.079 0.000 0.631 36 A CB -0.740 18.320 19.000 0.101 0.000 0.822 36 A HN 0.251 nan 8.150 nan 0.000 0.447 37 D N -0.338 119.967 120.400 -0.157 0.000 2.144 37 D HA -0.070 4.570 4.640 0.000 0.000 0.200 37 D C 1.963 177.938 176.300 -0.541 0.000 0.978 37 D CA 0.995 54.722 54.000 -0.454 0.000 0.833 37 D CB -0.140 40.244 40.800 -0.693 0.000 0.961 37 D HN 0.458 nan 8.370 nan 0.000 0.470 38 L N 0.472 121.509 121.223 -0.310 0.000 2.156 38 L HA -0.091 4.249 4.340 0.000 0.000 0.208 38 L C 2.301 179.036 176.870 -0.225 0.000 1.095 38 L CA 0.923 55.635 54.840 -0.214 0.000 0.770 38 L CB -0.059 41.949 42.059 -0.085 0.000 0.914 38 L HN -0.116 nan 8.230 nan 0.000 0.439 39 K N -0.311 119.930 120.400 -0.264 0.000 2.296 39 K HA 0.069 4.389 4.320 0.000 0.000 0.200 39 K C 1.115 177.374 176.600 -0.569 0.000 1.048 39 K CA 0.724 56.778 56.287 -0.387 0.000 0.966 39 K CB 0.183 32.432 32.500 -0.418 0.000 0.754 39 K HN 0.390 nan 8.250 nan 0.000 0.466 40 G N 0.813 109.320 108.800 -0.488 0.000 2.135 40 G HA2 -0.208 3.752 3.960 0.000 0.000 0.183 40 G HA3 -0.208 3.752 3.960 0.000 0.000 0.183 40 G C -0.063 174.627 174.900 -0.350 0.000 1.004 40 G CA -0.642 44.220 45.100 -0.396 0.000 0.677 40 G HN 0.240 nan 8.290 nan 0.000 0.512 41 F N 2.534 122.459 119.950 -0.043 0.000 2.640 41 F HA 0.255 4.782 4.527 0.000 0.000 0.331 41 F C 2.227 178.058 175.800 0.051 0.000 1.200 41 F CA 0.093 58.112 58.000 0.031 0.000 1.278 41 F CB 0.277 39.302 39.000 0.041 0.000 1.571 41 F HN 0.201 nan 8.300 nan 0.000 0.576 42 T N -3.171 111.457 114.554 0.123 0.000 2.721 42 T HA -0.275 4.075 4.350 0.000 0.000 0.268 42 T C 2.013 176.769 174.700 0.093 0.000 1.038 42 T CA 1.735 63.870 62.100 0.058 0.000 1.145 42 T CB -0.534 68.354 68.868 0.033 0.000 0.858 42 T HN 0.445 nan 8.240 nan 0.000 0.459 43 S N 0.248 116.010 115.700 0.103 0.000 2.603 43 S HA -0.008 4.463 4.470 0.000 0.000 0.229 43 S C 1.273 175.746 174.600 -0.212 0.000 0.972 43 S CA 0.136 58.318 58.200 -0.030 0.000 0.935 43 S CB -0.604 62.557 63.200 -0.064 0.000 0.769 43 S HN 0.758 nan 8.310 nan 0.000 0.536 44 H N -0.385 118.756 119.070 0.119 0.000 3.058 44 H HA 0.337 4.893 4.556 0.000 0.000 0.266 44 H C 1.407 176.762 175.328 0.045 0.000 1.135 44 H CA 0.209 56.326 56.048 0.115 0.000 1.174 44 H CB 0.498 30.333 29.762 0.122 0.000 1.581 44 H HN 0.490 nan 8.280 nan 0.000 0.553 45 G N 0.888 109.790 108.800 0.171 0.000 2.783 45 G HA2 0.099 4.059 3.960 0.000 0.000 0.182 45 G HA3 0.099 4.059 3.960 0.000 0.000 0.182 45 G C 1.069 176.180 174.900 0.352 0.000 1.516 45 G CA -0.266 44.949 45.100 0.190 0.000 1.079 45 G HN 0.134 nan 8.290 nan 0.000 0.573 46 I N 0.975 121.700 120.570 0.259 0.000 2.493 46 I HA 0.040 4.210 4.170 0.000 0.000 0.254 46 I C 2.599 178.831 176.117 0.192 0.000 1.160 46 I CA 1.647 63.057 61.300 0.182 0.000 1.445 46 I CB -0.487 37.604 38.000 0.151 0.000 1.086 46 I HN 0.349 nan 8.210 nan 0.000 0.433 47 G N -0.211 108.694 108.800 0.176 0.000 2.498 47 G HA2 -0.294 3.666 3.960 0.000 0.000 0.219 47 G HA3 -0.294 3.666 3.960 0.000 0.000 0.219 47 G C 1.813 176.792 174.900 0.132 0.000 1.119 47 G CA 0.671 45.853 45.100 0.137 0.000 0.766 47 G HN 0.386 nan 8.290 nan 0.000 0.552 48 R N -1.067 119.541 120.500 0.180 0.000 2.300 48 R HA 0.230 4.570 4.340 0.000 0.000 0.199 48 R C 1.739 178.177 176.300 0.230 0.000 0.920 48 R CA -0.097 56.110 56.100 0.179 0.000 1.046 48 R CB -0.361 30.043 30.300 0.174 0.000 0.984 48 R HN 0.241 nan 8.270 nan 0.000 0.493 49 F N 1.647 121.590 119.950 -0.011 0.000 2.206 49 F HA 0.148 4.675 4.527 0.000 0.000 0.298 49 F C -1.196 174.569 175.800 -0.058 0.000 1.090 49 F CA 0.137 58.014 58.000 -0.206 0.000 1.323 49 F CB -0.668 38.086 39.000 -0.410 0.000 1.028 49 F HN 0.007 nan 8.300 nan 0.000 0.492 50 P HA -0.237 nan 4.420 nan 0.000 0.217 50 P C 1.444 178.692 177.300 -0.087 0.000 1.151 50 P CA 2.133 65.152 63.100 -0.135 0.000 0.849 50 P CB -0.154 31.526 31.700 -0.033 0.000 0.787 51 Q N -2.336 117.487 119.800 0.038 0.000 2.079 51 Q HA -0.194 4.146 4.340 0.000 0.000 0.200 51 Q C 2.075 178.126 176.000 0.085 0.000 0.974 51 Q CA 1.285 57.130 55.803 0.071 0.000 0.840 51 Q CB -0.592 28.221 28.738 0.124 0.000 0.898 51 Q HN 0.305 nan 8.270 nan 0.000 0.430 52 Y N 0.516 120.754 120.300 -0.103 0.000 2.165 52 Y HA -0.234 4.316 4.550 0.000 0.000 0.286 52 Y C 2.113 177.839 175.900 -0.291 0.000 1.155 52 Y CA 0.658 58.689 58.100 -0.116 0.000 1.164 52 Y CB -0.229 38.230 38.460 -0.003 0.000 0.978 52 Y HN 0.148 nan 8.280 nan 0.000 0.513 53 I N -0.731 119.685 120.570 -0.257 0.000 2.286 53 I HA -0.261 3.909 4.170 0.000 0.000 0.248 53 I C 2.145 178.120 176.117 -0.238 0.000 1.115 53 I CA 1.587 62.662 61.300 -0.376 0.000 1.392 53 I CB -1.744 36.047 38.000 -0.348 0.000 1.065 53 I HN 0.188 nan 8.210 nan 0.000 0.418 54 T N 1.411 115.881 114.554 -0.139 0.000 2.746 54 T HA -0.118 4.232 4.350 0.000 0.000 0.267 54 T C 2.058 176.700 174.700 -0.097 0.000 1.039 54 T CA 1.580 63.629 62.100 -0.086 0.000 1.142 54 T CB -0.269 68.567 68.868 -0.053 0.000 0.866 54 T HN 0.456 nan 8.240 nan 0.000 0.444 55 A N 0.954 123.702 122.820 -0.120 0.000 1.898 55 A HA 0.099 4.419 4.320 0.000 0.000 0.216 55 A C 2.307 179.797 177.584 -0.157 0.000 1.181 55 A CA 0.968 52.929 52.037 -0.127 0.000 0.620 55 A CB -0.810 18.100 19.000 -0.149 0.000 0.819 55 A HN 0.441 nan 8.150 nan 0.000 0.442 56 L N -0.438 120.627 121.223 -0.263 0.000 2.012 56 L HA -0.227 4.113 4.340 0.000 0.000 0.210 56 L C 2.523 179.287 176.870 -0.176 0.000 1.073 56 L CA 1.791 56.422 54.840 -0.348 0.000 0.748 56 L CB -0.331 41.200 42.059 -0.880 0.000 0.891 56 L HN 0.348 nan 8.230 nan 0.000 0.431 57 K N -0.306 120.023 120.400 -0.119 0.000 2.280 57 K HA -0.133 4.187 4.320 0.000 0.000 0.202 57 K C 1.913 178.523 176.600 0.017 0.000 1.047 57 K CA 0.996 57.312 56.287 0.047 0.000 0.942 57 K CB -0.055 32.484 32.500 0.064 0.000 0.739 57 K HN 0.326 nan 8.250 nan 0.000 0.457 58 L N -0.906 120.303 121.223 -0.024 0.000 2.477 58 L HA 0.082 4.422 4.340 0.000 0.000 0.220 58 L C 1.216 178.076 176.870 -0.016 0.000 1.106 58 L CA 0.484 55.313 54.840 -0.018 0.000 0.851 58 L CB 0.222 42.263 42.059 -0.030 0.000 0.994 58 L HN 0.438 nan 8.230 nan 0.000 0.462 59 G N -0.225 108.560 108.800 -0.025 0.000 2.157 59 G HA2 -0.263 3.697 3.960 0.000 0.000 0.239 59 G HA3 -0.263 3.697 3.960 0.000 0.000 0.239 59 G C 0.675 175.557 174.900 -0.031 0.000 0.982 59 G CA 0.346 45.436 45.100 -0.017 0.000 0.650 59 G HN 0.291 nan 8.290 nan 0.000 0.527 60 N N -0.050 118.620 118.700 -0.051 0.000 2.446 60 N HA 0.140 4.880 4.740 0.000 0.000 0.179 60 N C 0.937 176.403 175.510 -0.073 0.000 1.054 60 N CA 0.670 53.685 53.050 -0.058 0.000 0.905 60 N CB 0.224 38.672 38.487 -0.065 0.000 0.973 60 N HN 0.568 nan 8.380 nan 0.000 0.448 61 I N 1.360 121.877 120.570 -0.088 0.000 2.339 61 I HA 0.135 4.305 4.170 0.000 0.000 0.290 61 I C -0.062 176.027 176.117 -0.047 0.000 0.994 61 I CA -0.843 60.407 61.300 -0.083 0.000 1.191 61 I CB 1.266 39.192 38.000 -0.123 0.000 1.343 61 I HN -0.160 nan 8.210 nan 0.000 0.458 62 N N 9.412 128.100 118.700 -0.019 0.000 2.414 62 N HA 0.274 5.014 4.740 0.000 0.000 0.256 62 N C -1.804 173.721 175.510 0.025 0.000 1.029 62 N CA -2.303 50.750 53.050 0.006 0.000 0.948 62 N CB 1.496 39.988 38.487 0.009 0.000 1.102 62 N HN 0.301 nan 8.380 nan 0.000 0.496 63 P HA 0.043 nan 4.420 nan 0.000 0.241 63 P C -0.670 176.673 177.300 0.071 0.000 1.191 63 P CA 0.744 63.888 63.100 0.073 0.000 0.771 63 P CB 0.391 32.161 31.700 0.116 0.000 0.929 64 K N 0.863 121.296 120.400 0.055 0.000 3.098 64 K HA 0.292 4.612 4.320 0.000 0.000 0.170 64 K C -2.677 173.945 176.600 0.036 0.000 1.106 64 K CA -1.369 54.947 56.287 0.048 0.000 0.864 64 K CB 1.529 34.057 32.500 0.047 0.000 1.047 64 K HN 0.121 nan 8.250 nan 0.000 0.609 65 P HA 0.115 nan 4.420 nan 0.000 0.281 65 P C -0.827 176.486 177.300 0.023 0.000 1.249 65 P CA -0.274 62.841 63.100 0.025 0.000 0.810 65 P CB 1.032 32.748 31.700 0.025 0.000 1.008 66 D N 2.104 122.515 120.400 0.018 0.000 2.557 66 D HA 0.227 4.867 4.640 0.000 0.000 0.236 66 D C -0.030 176.278 176.300 0.013 0.000 1.154 66 D CA -0.417 53.592 54.000 0.015 0.000 0.985 66 D CB -0.922 39.886 40.800 0.013 0.000 1.010 66 D HN 0.204 nan 8.370 nan 0.000 0.516 67 I N 3.096 123.675 120.570 0.014 0.000 2.505 67 I HA 0.062 4.232 4.170 0.000 0.000 0.287 67 I C 0.741 176.863 176.117 0.008 0.000 1.104 67 I CA 0.187 61.494 61.300 0.011 0.000 1.387 67 I CB 0.316 38.323 38.000 0.012 0.000 1.404 67 I HN 0.003 nan 8.210 nan 0.000 0.528 68 K N 7.068 127.471 120.400 0.006 0.000 2.221 68 K HA 0.572 4.892 4.320 0.000 0.000 0.258 68 K C -0.630 175.973 176.600 0.004 0.000 0.944 68 K CA -0.766 55.524 56.287 0.005 0.000 0.823 68 K CB 2.463 34.966 32.500 0.005 0.000 1.113 68 K HN 0.480 nan 8.250 nan 0.000 0.431 69 I N 3.882 124.454 120.570 0.004 0.000 2.329 69 I HA -0.048 4.122 4.170 0.000 0.000 0.295 69 I C 1.486 177.606 176.117 0.004 0.000 1.109 69 I CA -0.247 61.055 61.300 0.003 0.000 1.297 69 I CB 0.527 38.529 38.000 0.002 0.000 1.433 69 I HN 0.518 nan 8.210 nan 0.000 0.509 70 V N 2.586 122.503 119.914 0.005 0.000 3.129 70 V HA 0.163 4.283 4.120 0.000 0.000 0.259 70 V C 0.707 176.803 176.094 0.003 0.000 1.116 70 V CA 0.809 63.111 62.300 0.004 0.000 1.127 70 V CB -0.743 31.082 31.823 0.004 0.000 0.742 70 V HN 0.649 nan 8.190 nan 0.000 0.474 71 K N 0.371 120.774 120.400 0.004 0.000 2.525 71 K HA 0.648 4.968 4.320 0.000 0.000 0.254 71 K C -1.171 175.431 176.600 0.003 0.000 0.934 71 K CA -0.333 55.956 56.287 0.003 0.000 0.802 71 K CB 2.857 35.359 32.500 0.003 0.000 1.295 71 K HN 0.288 nan 8.250 nan 0.000 0.433 72 E N 1.686 121.887 120.200 0.001 0.000 2.290 72 E HA 0.330 4.680 4.350 0.000 0.000 0.274 72 E C -1.387 175.212 176.600 -0.002 0.000 0.889 72 E CA -0.371 56.029 56.400 0.000 0.000 0.760 72 E CB 2.092 31.792 29.700 -0.000 0.000 1.206 72 E HN 0.708 nan 8.360 nan 0.000 0.419 73 S N 1.904 117.602 115.700 -0.004 0.000 2.810 73 S HA 0.571 5.041 4.470 0.000 0.000 0.315 73 S C -2.293 172.300 174.600 -0.011 0.000 1.138 73 S CA -1.183 57.013 58.200 -0.007 0.000 0.889 73 S CB 1.721 64.916 63.200 -0.008 0.000 1.236 73 S HN 0.264 nan 8.310 nan 0.000 0.548 74 P HA 0.264 nan 4.420 nan 0.000 0.233 74 P C 0.646 177.925 177.300 -0.035 0.000 1.167 74 P CA 1.050 64.136 63.100 -0.024 0.000 0.770 74 P CB 0.019 31.704 31.700 -0.026 0.000 0.837 75 A N -1.753 121.049 122.820 -0.031 0.000 2.312 75 A HA 0.307 4.627 4.320 0.000 0.000 0.215 75 A C 0.841 178.414 177.584 -0.018 0.000 1.256 75 A CA 0.688 52.703 52.037 -0.037 0.000 0.966 75 A CB -0.070 18.905 19.000 -0.042 0.000 1.053 75 A HN 0.258 nan 8.150 nan 0.000 0.510 76 T N -3.417 111.131 114.554 -0.009 0.000 2.883 76 T HA 0.810 5.160 4.350 0.000 0.000 0.296 76 T C -0.664 174.039 174.700 0.005 0.000 1.117 76 T CA -0.167 61.934 62.100 0.002 0.000 1.006 76 T CB 1.762 70.632 68.868 0.003 0.000 1.191 76 T HN 1.454 nan 8.240 nan 0.000 0.508 77 A N 0.648 123.476 122.820 0.014 0.000 2.605 77 A HA 0.705 5.025 4.320 0.000 0.000 0.294 77 A C -1.539 176.058 177.584 0.022 0.000 1.062 77 A CA -0.809 51.236 52.037 0.013 0.000 0.682 77 A CB 1.551 20.556 19.000 0.009 0.000 1.278 77 A HN 1.083 nan 8.150 nan 0.000 0.410 78 V N 2.049 121.973 119.914 0.017 0.000 2.448 78 V HA 0.484 4.604 4.120 0.000 0.000 0.295 78 V C -0.459 175.646 176.094 0.017 0.000 1.025 78 V CA -0.198 62.114 62.300 0.021 0.000 0.859 78 V CB 1.365 33.197 31.823 0.014 0.000 0.988 78 V HN 0.691 nan 8.190 nan 0.000 0.431 79 I N 3.928 124.512 120.570 0.023 0.000 2.377 79 I HA 0.371 4.541 4.170 0.000 0.000 0.293 79 I C -0.188 175.937 176.117 0.014 0.000 0.987 79 I CA -0.254 61.055 61.300 0.015 0.000 1.185 79 I CB 1.596 39.602 38.000 0.010 0.000 1.341 79 I HN 0.583 nan 8.210 nan 0.000 0.455 80 D N 5.041 125.446 120.400 0.008 0.000 2.317 80 D HA 0.161 4.801 4.640 0.000 0.000 0.234 80 D C 0.963 177.266 176.300 0.006 0.000 1.112 80 D CA -0.287 53.717 54.000 0.006 0.000 0.840 80 D CB 2.094 42.896 40.800 0.003 0.000 1.078 80 D HN 0.762 nan 8.370 nan 0.000 0.486 81 G N 2.905 111.708 108.800 0.005 0.000 2.598 81 G HA2 -0.222 3.738 3.960 0.000 0.000 0.215 81 G HA3 -0.222 3.738 3.960 0.000 0.000 0.215 81 G C 0.841 175.744 174.900 0.006 0.000 1.131 81 G CA 0.252 45.356 45.100 0.007 0.000 0.785 81 G HN 0.723 nan 8.290 nan 0.000 0.539 82 D N -0.688 119.714 120.400 0.003 0.000 2.701 82 D HA -0.216 4.424 4.640 0.000 0.000 0.235 82 D C 1.198 177.498 176.300 0.001 0.000 1.155 82 D CA 0.790 54.792 54.000 0.003 0.000 0.649 82 D CB -1.474 39.331 40.800 0.008 0.000 1.050 82 D HN 0.420 nan 8.370 nan 0.000 0.425 83 L N -3.180 118.040 121.223 -0.006 0.000 4.179 83 L HA -0.249 4.091 4.340 0.000 0.000 0.418 83 L C 1.476 178.340 176.870 -0.009 0.000 1.168 83 L CA 0.621 55.452 54.840 -0.014 0.000 0.972 83 L CB -1.918 40.130 42.059 -0.018 0.000 2.005 83 L HN 0.464 nan 8.230 nan 0.000 0.935 84 G N 0.034 108.837 108.800 0.005 0.000 2.683 84 G HA2 0.407 4.367 3.960 0.000 0.000 0.260 84 G HA3 0.407 4.367 3.960 0.000 0.000 0.260 84 G C 0.080 174.994 174.900 0.023 0.000 1.238 84 G CA -0.699 44.413 45.100 0.020 0.000 0.934 84 G HN 0.130 nan 8.290 nan 0.000 0.534 85 L N 0.783 122.039 121.223 0.056 0.000 2.455 85 L HA 0.190 4.530 4.340 0.000 0.000 0.272 85 L C 2.082 179.016 176.870 0.107 0.000 1.174 85 L CA 0.256 55.152 54.840 0.093 0.000 0.869 85 L CB 0.739 42.901 42.059 0.171 0.000 1.130 85 L HN 0.716 nan 8.230 nan 0.000 0.474 86 G N 1.641 110.509 108.800 0.112 0.000 2.469 86 G HA2 -0.288 3.672 3.960 0.000 0.000 0.220 86 G HA3 -0.288 3.672 3.960 0.000 0.000 0.220 86 G C 1.332 176.363 174.900 0.219 0.000 1.136 86 G CA 0.628 45.817 45.100 0.149 0.000 0.759 86 G HN 0.694 nan 8.290 nan 0.000 0.562 87 Q N -0.221 119.724 119.800 0.242 0.000 2.124 87 Q HA 0.008 4.348 4.340 0.000 0.000 0.202 87 Q C 2.833 178.951 176.000 0.196 0.000 0.977 87 Q CA 1.169 57.121 55.803 0.248 0.000 0.850 87 Q CB -0.408 28.425 28.738 0.158 0.000 0.901 87 Q HN 0.404 nan 8.270 nan 0.000 0.429 88 V N -0.762 119.238 119.914 0.144 0.000 2.407 88 V HA -0.141 3.979 4.120 0.000 0.000 0.245 88 V C 2.002 178.135 176.094 0.063 0.000 1.041 88 V CA 1.086 63.448 62.300 0.102 0.000 1.040 88 V CB -0.318 31.559 31.823 0.090 0.000 0.671 88 V HN 0.152 nan 8.190 nan 0.000 0.455 89 V N 1.000 120.944 119.914 0.051 0.000 2.323 89 V HA -0.089 4.031 4.120 0.000 0.000 0.244 89 V C 2.677 178.724 176.094 -0.080 0.000 1.041 89 V CA 2.059 64.362 62.300 0.004 0.000 1.025 89 V CB -1.356 30.479 31.823 0.020 0.000 0.656 89 V HN 0.576 nan 8.190 nan 0.000 0.451 90 G N 0.451 109.202 108.800 -0.082 0.000 2.446 90 G HA2 -0.375 3.585 3.960 0.000 0.000 0.217 90 G HA3 -0.375 3.585 3.960 0.000 0.000 0.217 90 G C 1.571 176.236 174.900 -0.392 0.000 1.168 90 G CA 1.444 46.299 45.100 -0.408 0.000 0.771 90 G HN 0.517 nan 8.290 nan 0.000 0.551 91 K N 1.051 121.488 120.400 0.061 0.000 2.026 91 K HA -0.080 4.240 4.320 0.000 0.000 0.208 91 K C 2.311 178.896 176.600 -0.025 0.000 1.048 91 K CA 1.967 58.342 56.287 0.147 0.000 0.929 91 K CB -0.366 32.255 32.500 0.202 0.000 0.713 91 K HN 0.316 nan 8.250 nan 0.000 0.439 92 K N 0.119 120.488 120.400 -0.052 0.000 2.097 92 K HA -0.021 4.299 4.320 0.000 0.000 0.206 92 K C 0.631 177.150 176.600 -0.134 0.000 1.049 92 K CA 0.850 57.099 56.287 -0.062 0.000 0.933 92 K CB -0.310 32.169 32.500 -0.034 0.000 0.717 92 K HN 0.273 nan 8.250 nan 0.000 0.442 96 L N 1.474 122.674 121.223 -0.038 0.000 2.072 96 L HA 0.167 4.507 4.340 0.000 0.000 0.205 96 L C 2.185 179.049 176.870 -0.010 0.000 1.079 96 L CA 2.384 57.210 54.840 -0.023 0.000 0.752 96 L CB -0.394 41.648 42.059 -0.028 0.000 0.906 96 L HN 0.187 nan 8.230 nan 0.000 0.436 97 A N -0.249 122.569 122.820 -0.004 0.000 1.908 97 A HA -0.208 4.112 4.320 0.000 0.000 0.218 97 A C 2.288 179.879 177.584 0.011 0.000 1.181 97 A CA 2.201 54.249 52.037 0.018 0.000 0.627 97 A CB -0.898 18.139 19.000 0.061 0.000 0.818 97 A HN 0.501 nan 8.150 nan 0.000 0.445 98 I N -0.525 120.053 120.570 0.013 0.000 2.226 98 I HA -0.261 3.909 4.170 0.000 0.000 0.245 98 I C 2.569 178.692 176.117 0.009 0.000 1.100 98 I CA 1.802 63.111 61.300 0.015 0.000 1.374 98 I CB -0.219 37.791 38.000 0.017 0.000 1.057 98 I HN 0.406 nan 8.210 nan 0.000 0.413 99 K N 1.590 121.992 120.400 0.005 0.000 2.032 99 K HA -0.247 4.073 4.320 0.000 0.000 0.209 99 K C 2.115 178.712 176.600 -0.005 0.000 1.048 99 K CA 1.722 58.012 56.287 0.005 0.000 0.927 99 K CB -0.047 32.455 32.500 0.003 0.000 0.712 99 K HN 0.203 nan 8.250 nan 0.000 0.441 100 K N -0.032 120.358 120.400 -0.017 0.000 2.063 100 K HA -0.122 4.198 4.320 0.000 0.000 0.208 100 K C 2.133 178.684 176.600 -0.082 0.000 1.048 100 K CA 1.328 57.591 56.287 -0.040 0.000 0.928 100 K CB -0.171 32.309 32.500 -0.034 0.000 0.713 100 K HN 0.259 nan 8.250 nan 0.000 0.442 101 A N 1.396 124.174 122.820 -0.070 0.000 2.015 101 A HA -0.142 4.178 4.320 0.000 0.000 0.219 101 A C 1.917 179.438 177.584 -0.105 0.000 1.163 101 A CA 1.247 53.214 52.037 -0.117 0.000 0.646 101 A CB -0.175 18.797 19.000 -0.045 0.000 0.806 101 A HN 0.018 nan 8.150 nan 0.000 0.448 102 K N 0.314 120.712 120.400 -0.003 0.000 2.211 102 K HA -0.062 4.258 4.320 0.000 0.000 0.203 102 K C 1.052 177.738 176.600 0.144 0.000 1.050 102 K CA 1.151 57.497 56.287 0.097 0.000 0.945 102 K CB -0.251 32.294 32.500 0.075 0.000 0.732 102 K HN 0.524 nan 8.250 nan 0.000 0.451 103 N N -0.573 118.132 118.700 0.007 0.000 2.432 103 N HA -0.055 4.685 4.740 0.000 0.000 0.174 103 N C 1.404 176.866 175.510 -0.080 0.000 1.037 103 N CA 1.106 54.179 53.050 0.039 0.000 0.892 103 N CB 0.638 39.128 38.487 0.006 0.000 1.049 103 N HN 0.137 nan 8.380 nan 0.000 0.442 104 V N -5.309 114.343 119.914 -0.437 0.000 3.382 104 V HA 0.633 4.753 4.120 0.000 0.000 0.296 104 V C 1.108 176.503 176.094 -1.165 0.000 1.529 104 V CA 0.511 62.438 62.300 -0.622 0.000 1.048 104 V CB 0.533 32.201 31.823 -0.258 0.000 0.878 104 V HN 0.221 nan 8.190 nan 0.000 0.442 105 G N 0.166 108.121 108.800 -1.408 0.000 2.313 105 G HA2 -0.159 3.801 3.960 0.000 0.000 0.215 105 G HA3 -0.159 3.801 3.960 0.000 0.000 0.215 105 G C 0.111 174.867 174.900 -0.240 0.000 1.023 105 G CA 0.441 44.927 45.100 -1.023 0.000 0.626 105 G HN 1.521 nan 8.290 nan 0.000 0.503 106 V N 0.607 120.399 119.914 -0.203 0.000 2.888 106 V HA 0.862 4.982 4.120 0.000 0.000 0.309 106 V C -0.078 175.973 176.094 -0.072 0.000 1.114 106 V CA 0.523 62.783 62.300 -0.067 0.000 0.940 106 V CB 1.913 33.737 31.823 0.002 0.000 1.021 106 V HN 1.484 nan 8.190 nan 0.000 0.426 107 G N 4.110 112.891 108.800 -0.032 0.000 2.617 107 G HA2 0.667 4.627 3.960 0.000 0.000 0.306 107 G HA3 0.667 4.627 3.960 0.000 0.000 0.306 107 G C -1.819 173.093 174.900 0.019 0.000 1.360 107 G CA -0.544 44.548 45.100 -0.013 0.000 0.983 107 G HN 0.928 nan 8.290 nan 0.000 0.496 108 V N 1.761 121.690 119.914 0.025 0.000 2.525 108 V HA 0.581 4.701 4.120 0.000 0.000 0.299 108 V C -0.612 175.518 176.094 0.060 0.000 1.034 108 V CA -0.682 61.646 62.300 0.047 0.000 0.863 108 V CB 1.793 33.632 31.823 0.027 0.000 0.999 108 V HN 0.607 nan 8.190 nan 0.000 0.423 109 V N 3.848 123.828 119.914 0.110 0.000 2.525 109 V HA 0.823 4.943 4.120 0.000 0.000 0.299 109 V C 0.227 176.427 176.094 0.177 0.000 1.034 109 V CA -0.469 61.903 62.300 0.120 0.000 0.863 109 V CB 1.870 33.757 31.823 0.106 0.000 0.999 109 V HN 1.000 nan 8.190 nan 0.000 0.423 110 A N 3.425 126.310 122.820 0.108 0.000 2.312 110 A HA 0.940 5.260 4.320 0.000 0.000 0.328 110 A C 0.158 177.803 177.584 0.101 0.000 1.158 110 A CA -0.140 51.953 52.037 0.094 0.000 0.821 110 A CB 1.546 20.567 19.000 0.035 0.000 1.170 110 A HN 0.980 nan 8.150 nan 0.000 0.490 111 T N -0.550 114.066 114.554 0.103 0.000 2.916 111 T HA 0.835 5.185 4.350 0.000 0.000 0.292 111 T C -0.472 174.242 174.700 0.024 0.000 1.064 111 T CA -0.717 61.430 62.100 0.079 0.000 1.011 111 T CB 1.474 70.424 68.868 0.136 0.000 1.152 111 T HN 1.304 nan 8.240 nan 0.000 0.510 112 R N 0.921 121.427 120.500 0.011 0.000 2.733 112 R HA 0.633 4.973 4.340 0.000 0.000 0.272 112 R C -0.637 175.657 176.300 -0.011 0.000 1.029 112 R CA -0.782 55.312 56.100 -0.010 0.000 0.888 112 R CB -0.103 30.192 30.300 -0.009 0.000 1.251 112 R HN 0.663 nan 8.270 nan 0.000 0.464 113 N N -1.020 117.669 118.700 -0.019 0.000 2.716 113 N HA -0.228 4.512 4.740 0.000 0.000 0.250 113 N C -1.593 173.907 175.510 -0.017 0.000 1.033 113 N CA 1.216 54.255 53.050 -0.018 0.000 0.727 113 N CB -0.764 37.716 38.487 -0.011 0.000 0.950 113 N HN 0.870 nan 8.380 nan 0.000 0.541 114 A N -0.515 122.290 122.820 -0.024 0.000 2.483 114 A HA 0.752 5.072 4.320 0.000 0.000 0.286 114 A C -0.152 177.409 177.584 -0.039 0.000 1.207 114 A CA -0.716 51.309 52.037 -0.020 0.000 0.764 114 A CB 1.047 20.046 19.000 -0.002 0.000 1.341 114 A HN 0.283 nan 8.150 nan 0.000 0.428 115 N N 0.178 118.859 118.700 -0.032 0.000 2.483 115 N HA 0.195 4.935 4.740 0.000 0.000 0.285 115 N C -0.651 174.848 175.510 -0.019 0.000 1.210 115 N CA -0.466 52.557 53.050 -0.045 0.000 0.931 115 N CB 0.649 39.083 38.487 -0.089 0.000 1.220 115 N HN 0.824 nan 8.380 nan 0.000 0.542 116 H N 1.677 120.687 119.070 -0.100 0.000 3.195 116 H HA -0.129 4.427 4.556 0.000 0.000 0.302 116 H C 0.105 175.531 175.328 0.163 0.000 0.950 116 H CA 0.747 56.779 56.048 -0.026 0.000 1.398 116 H CB 0.253 30.033 29.762 0.030 0.000 1.377 116 H HN 0.451 nan 8.280 nan 0.000 0.572 117 F N 3.827 123.533 119.950 -0.407 0.000 2.647 117 F HA 0.388 4.915 4.527 0.000 0.000 0.300 117 F C 0.915 176.571 175.800 -0.240 0.000 1.106 117 F CA -0.411 57.473 58.000 -0.194 0.000 1.313 117 F CB -0.921 38.027 39.000 -0.087 0.000 1.007 117 F HN 0.860 nan 8.300 nan 0.000 0.536 118 G N 2.490 111.052 108.800 -0.396 0.000 2.498 118 G HA2 -0.257 3.703 3.960 0.000 0.000 0.245 118 G HA3 -0.257 3.703 3.960 0.000 0.000 0.245 118 G C -0.129 174.720 174.900 -0.084 0.000 1.204 118 G CA -0.103 44.887 45.100 -0.183 0.000 0.933 118 G HN 0.924 nan 8.290 nan 0.000 0.574 119 I N -0.689 119.760 120.570 -0.201 0.000 2.519 119 I HA 0.659 4.829 4.170 0.000 0.000 0.287 119 I C 1.472 177.431 176.117 -0.263 0.000 1.047 119 I CA 0.110 61.232 61.300 -0.296 0.000 1.381 119 I CB 1.325 39.179 38.000 -0.242 0.000 1.417 119 I HN 1.144 nan 8.210 nan 0.000 0.540 120 A N 4.686 127.390 122.820 -0.193 0.000 1.968 120 A HA 0.048 4.368 4.320 0.000 0.000 0.217 120 A C 2.127 179.674 177.584 -0.063 0.000 1.169 120 A CA 1.417 53.381 52.037 -0.121 0.000 0.638 120 A CB -1.234 17.788 19.000 0.036 0.000 0.812 120 A HN 1.035 nan 8.150 nan 0.000 0.446 121 G N -1.550 107.187 108.800 -0.106 0.000 2.450 121 G HA2 -0.291 3.669 3.960 0.000 0.000 0.220 121 G HA3 -0.291 3.669 3.960 0.000 0.000 0.220 121 G C 1.455 176.299 174.900 -0.093 0.000 1.130 121 G CA 1.199 46.257 45.100 -0.069 0.000 0.760 121 G HN 0.622 nan 8.290 nan 0.000 0.557 122 Y N 0.636 120.744 120.300 -0.320 0.000 2.165 122 Y HA -0.243 4.307 4.550 0.000 0.000 0.286 122 Y C 2.538 178.148 175.900 -0.482 0.000 1.155 122 Y CA 1.877 59.698 58.100 -0.465 0.000 1.164 122 Y CB -0.201 37.831 38.460 -0.712 0.000 0.978 122 Y HN 0.313 nan 8.280 nan 0.000 0.513 123 Y N -0.931 119.365 120.300 -0.007 0.000 2.184 123 Y HA -0.183 4.367 4.550 0.000 0.000 0.290 123 Y C 2.771 178.662 175.900 -0.016 0.000 1.129 123 Y CA 1.358 59.461 58.100 0.005 0.000 1.144 123 Y CB -0.853 37.706 38.460 0.165 0.000 0.995 123 Y HN -0.015 nan 8.280 nan 0.000 0.513 124 S N 0.075 115.852 115.700 0.128 0.000 2.383 124 S HA -0.230 4.240 4.470 0.000 0.000 0.229 124 S C 1.709 176.313 174.600 0.006 0.000 1.030 124 S CA 1.632 59.881 58.200 0.083 0.000 1.002 124 S CB -0.342 62.899 63.200 0.068 0.000 0.829 124 S HN 0.515 nan 8.310 nan 0.000 0.467 125 E N 0.672 120.815 120.200 -0.094 0.000 2.347 125 E HA 0.010 4.360 4.350 0.000 0.000 0.196 125 E C 1.802 178.304 176.600 -0.163 0.000 1.008 125 E CA 0.369 56.687 56.400 -0.136 0.000 0.852 125 E CB -0.180 29.401 29.700 -0.197 0.000 0.783 125 E HN 0.451 nan 8.360 nan 0.000 0.505 126 L N 0.776 121.881 121.223 -0.198 0.000 2.056 126 L HA -0.083 4.257 4.340 0.000 0.000 0.207 126 L C 1.554 178.395 176.870 -0.048 0.000 1.078 126 L CA 0.285 55.032 54.840 -0.155 0.000 0.749 126 L CB -0.499 41.482 42.059 -0.130 0.000 0.901 126 L HN 0.074 nan 8.230 nan 0.000 0.433 130 Q N 1.014 120.833 119.800 0.032 0.000 2.172 130 Q HA 0.197 4.537 4.340 0.000 0.000 0.217 130 Q C -0.745 175.292 176.000 0.062 0.000 0.832 130 Q CA -0.076 55.750 55.803 0.039 0.000 1.010 130 Q CB 0.983 29.739 28.738 0.032 0.000 1.133 130 Q HN 0.157 nan 8.270 nan 0.000 0.489 134 G N 6.478 115.368 108.800 0.149 0.000 2.415 134 G HA2 0.878 4.838 3.960 0.000 0.000 0.327 134 G HA3 0.878 4.838 3.960 0.000 0.000 0.327 134 G C -1.039 173.940 174.900 0.133 0.000 1.182 134 G CA -0.484 44.693 45.100 0.127 0.000 0.924 134 G HN 0.453 nan 8.290 nan 0.000 0.470 135 I N 1.486 122.123 120.570 0.113 0.000 2.478 135 I HA 0.343 4.513 4.170 0.000 0.000 0.287 135 I C -0.604 175.546 176.117 0.055 0.000 1.042 135 I CA -0.565 60.786 61.300 0.085 0.000 1.067 135 I CB 2.675 40.711 38.000 0.060 0.000 1.233 135 I HN 0.281 nan 8.210 nan 0.000 0.431 136 T N 6.994 121.564 114.554 0.027 0.000 2.841 136 T HA 0.678 5.028 4.350 0.000 0.000 0.285 136 T C -0.298 174.355 174.700 -0.079 0.000 0.991 136 T CA -0.424 61.632 62.100 -0.073 0.000 0.966 136 T CB 1.479 70.362 68.868 0.025 0.000 0.962 136 T HN 0.501 nan 8.240 nan 0.000 0.438 137 I N -0.379 120.089 120.570 -0.169 0.000 3.002 137 I HA 0.972 5.142 4.170 0.000 0.000 0.310 137 I C -0.485 175.523 176.117 -0.181 0.000 1.087 137 I CA -0.857 60.373 61.300 -0.116 0.000 1.017 137 I CB 2.731 40.673 38.000 -0.096 0.000 1.226 137 I HN 0.521 nan 8.210 nan 0.000 0.443 138 T N 1.152 115.617 114.554 -0.148 0.000 2.827 138 T HA 0.303 4.653 4.350 0.000 0.000 0.328 138 T C -1.389 173.219 174.700 -0.154 0.000 1.598 138 T CA -0.614 61.347 62.100 -0.232 0.000 1.043 138 T CB 1.735 70.340 68.868 -0.438 0.000 1.447 138 T HN 0.859 nan 8.240 nan 0.000 0.491 139 N N 0.671 119.275 118.700 -0.161 0.000 2.495 139 N HA 0.729 5.469 4.740 0.000 0.000 0.280 139 N C -0.410 175.047 175.510 -0.089 0.000 1.168 139 N CA -0.460 52.530 53.050 -0.100 0.000 0.978 139 N CB 1.310 39.742 38.487 -0.093 0.000 1.191 139 N HN 0.774 nan 8.380 nan 0.000 0.497 140 T N -2.441 112.089 114.554 -0.041 0.000 2.787 140 T HA 0.254 4.604 4.350 0.000 0.000 0.297 140 T C -0.660 174.034 174.700 -0.010 0.000 1.221 140 T CA -0.930 61.160 62.100 -0.017 0.000 1.006 140 T CB 1.175 70.054 68.868 0.018 0.000 1.328 140 T HN 0.310 nan 8.240 nan 0.000 0.509 141 E N 2.009 122.205 120.200 -0.006 0.000 2.467 141 E HA 0.174 4.524 4.350 0.000 0.000 0.264 141 E C -2.262 174.341 176.600 0.005 0.000 1.020 141 E CA -1.118 55.279 56.400 -0.005 0.000 0.945 141 E CB 0.050 29.745 29.700 -0.008 0.000 0.942 141 E HN 0.394 nan 8.360 nan 0.000 0.449 142 P HA -0.058 nan 4.420 nan 0.000 0.264 142 P C -1.151 176.160 177.300 0.018 0.000 1.183 142 P CA 0.576 63.685 63.100 0.015 0.000 0.763 142 P CB 0.748 32.456 31.700 0.012 0.000 0.807 146 P HA 0.322 nan 4.420 nan 0.000 0.268 146 P C -0.144 176.874 177.300 -0.470 0.000 1.208 146 P CA -0.044 62.936 63.100 -0.199 0.000 0.777 146 P CB 0.172 31.807 31.700 -0.109 0.000 0.875 147 F N 1.950 121.177 119.950 -1.205 0.000 2.612 147 F HA 0.255 4.782 4.527 0.000 0.000 0.389 147 F C 1.493 177.039 175.800 -0.423 0.000 1.055 147 F CA 1.717 59.314 58.000 -0.672 0.000 1.232 147 F CB -0.545 38.072 39.000 -0.639 0.000 1.044 147 F HN 0.665 nan 8.300 nan 0.000 0.560 148 G N 3.597 111.872 108.800 -0.875 0.000 2.147 148 G HA2 -0.086 3.874 3.960 0.000 0.000 0.244 148 G HA3 -0.086 3.874 3.960 0.000 0.000 0.244 148 G C 0.135 174.844 174.900 -0.319 0.000 1.005 148 G CA 0.011 44.737 45.100 -0.622 0.000 0.713 148 G HN 1.382 nan 8.290 nan 0.000 0.515 149 G N -1.079 107.559 108.800 -0.270 0.000 2.816 149 G HA2 0.780 4.740 3.960 0.000 0.000 0.288 149 G HA3 0.780 4.740 3.960 0.000 0.000 0.288 149 G C 0.470 175.292 174.900 -0.129 0.000 1.334 149 G CA 0.184 45.187 45.100 -0.161 0.000 0.978 149 G HN 0.823 nan 8.290 nan 0.000 0.493 150 K N -1.487 118.863 120.400 -0.083 0.000 2.529 150 K HA 0.221 4.541 4.320 0.000 0.000 0.215 150 K C 0.206 176.783 176.600 -0.039 0.000 1.286 150 K CA -0.025 56.225 56.287 -0.063 0.000 0.997 150 K CB 0.630 33.095 32.500 -0.058 0.000 1.063 150 K HN 0.582 nan 8.250 nan 0.000 0.590 151 E N 2.537 122.718 120.200 -0.031 0.000 2.207 151 E HA 0.225 4.575 4.350 0.000 0.000 0.270 151 E C -1.170 175.427 176.600 -0.005 0.000 0.927 151 E CA -1.092 55.298 56.400 -0.016 0.000 0.799 151 E CB 1.320 31.013 29.700 -0.013 0.000 1.172 151 E HN 0.167 nan 8.360 nan 0.000 0.404 152 K N 3.567 123.969 120.400 0.002 0.000 2.349 152 K HA 0.221 4.541 4.320 0.000 0.000 0.288 152 K C 0.039 176.650 176.600 0.018 0.000 1.058 152 K CA -0.481 55.814 56.287 0.013 0.000 0.953 152 K CB 0.745 33.253 32.500 0.014 0.000 0.997 152 K HN 0.521 nan 8.250 nan 0.000 0.477 153 I N 1.261 121.849 120.570 0.031 0.000 4.046 153 I HA 0.054 4.224 4.170 0.000 0.000 0.285 153 I C 0.179 176.321 176.117 0.043 0.000 1.183 153 I CA -0.090 61.231 61.300 0.035 0.000 1.337 153 I CB -0.506 37.521 38.000 0.044 0.000 1.478 153 I HN 0.481 nan 8.210 nan 0.000 0.452 154 L N 2.075 123.336 121.223 0.064 0.000 2.397 154 L HA 0.452 4.792 4.340 0.000 0.000 0.271 154 L C 1.140 178.041 176.870 0.051 0.000 1.148 154 L CA 0.199 55.079 54.840 0.066 0.000 0.825 154 L CB 0.198 42.321 42.059 0.107 0.000 1.117 154 L HN 0.132 nan 8.230 nan 0.000 0.456 155 G N 0.757 109.579 108.800 0.036 0.000 2.683 155 G HA2 0.269 4.229 3.960 0.000 0.000 0.260 155 G HA3 0.269 4.229 3.960 0.000 0.000 0.260 155 G C 0.840 175.768 174.900 0.047 0.000 1.238 155 G CA 0.311 45.430 45.100 0.030 0.000 0.934 155 G HN 0.773 nan 8.290 nan 0.000 0.534 156 T N -1.763 112.819 114.554 0.047 0.000 3.163 156 T HA -0.062 4.288 4.350 0.000 0.000 0.260 156 T C 0.787 175.513 174.700 0.044 0.000 1.156 156 T CA 0.299 62.433 62.100 0.057 0.000 1.072 156 T CB -0.430 68.476 68.868 0.062 0.000 0.937 156 T HN 0.501 nan 8.240 nan 0.000 0.528 157 N N 2.860 121.576 118.700 0.027 0.000 2.767 157 N HA -0.096 4.644 4.740 0.000 0.000 0.304 157 N C -2.664 172.845 175.510 -0.002 0.000 1.141 157 N CA 0.641 53.695 53.050 0.007 0.000 0.772 157 N CB -0.334 38.163 38.487 0.017 0.000 0.993 157 N HN 0.452 nan 8.380 nan 0.000 0.579 158 P HA 0.384 nan 4.420 nan 0.000 0.281 158 P C 0.054 177.333 177.300 -0.036 0.000 1.249 158 P CA -0.506 62.569 63.100 -0.043 0.000 0.810 158 P CB 1.452 33.125 31.700 -0.045 0.000 1.008 159 I N 0.675 121.214 120.570 -0.052 0.000 2.545 159 I HA 0.677 4.847 4.170 0.000 0.000 0.292 159 I C -1.412 174.684 176.117 -0.034 0.000 1.040 159 I CA -1.027 60.255 61.300 -0.030 0.000 1.068 159 I CB 1.905 39.896 38.000 -0.015 0.000 1.251 159 I HN 0.401 nan 8.210 nan 0.000 0.424 160 A N 8.119 130.936 122.820 -0.005 0.000 2.371 160 A HA 0.857 5.177 4.320 0.000 0.000 0.311 160 A C -1.266 176.354 177.584 0.060 0.000 1.068 160 A CA -0.482 51.556 52.037 0.001 0.000 0.744 160 A CB 1.147 20.139 19.000 -0.012 0.000 1.239 160 A HN 0.634 nan 8.150 nan 0.000 0.435 161 I N 1.392 122.023 120.570 0.102 0.000 2.534 161 I HA 0.638 4.808 4.170 0.000 0.000 0.288 161 I C 0.018 176.277 176.117 0.236 0.000 1.077 161 I CA -0.365 61.058 61.300 0.206 0.000 1.051 161 I CB 2.263 40.444 38.000 0.302 0.000 1.234 161 I HN 0.764 nan 8.210 nan 0.000 0.425 162 A N 6.363 129.311 122.820 0.214 0.000 2.422 162 A HA 0.972 5.292 4.320 0.000 0.000 0.302 162 A C -1.155 176.575 177.584 0.242 0.000 1.041 162 A CA -0.411 51.697 52.037 0.119 0.000 0.708 162 A CB 1.267 20.289 19.000 0.038 0.000 1.257 162 A HN 0.669 nan 8.150 nan 0.000 0.414 163 F N 0.008 120.131 119.950 0.288 0.000 2.741 163 F HA 0.836 5.363 4.527 0.000 0.000 0.313 163 F C -0.803 175.138 175.800 0.233 0.000 1.153 163 F CA -1.073 57.083 58.000 0.258 0.000 0.931 163 F CB 1.355 40.551 39.000 0.328 0.000 1.335 163 F HN 0.705 nan 8.300 nan 0.000 0.460 164 K N 0.380 121.088 120.400 0.514 0.000 2.532 164 K HA 0.837 5.157 4.320 0.000 0.000 0.265 164 K C -0.652 176.084 176.600 0.226 0.000 0.948 164 K CA -0.829 55.639 56.287 0.302 0.000 0.842 164 K CB 2.216 34.821 32.500 0.174 0.000 1.392 164 K HN 1.003 nan 8.250 nan 0.000 0.436 165 G N 0.817 109.704 108.800 0.146 0.000 2.714 165 G HA2 0.116 4.076 3.960 0.000 0.000 0.197 165 G HA3 0.116 4.076 3.960 0.000 0.000 0.197 165 G C -0.139 174.805 174.900 0.073 0.000 1.449 165 G CA -0.588 44.553 45.100 0.069 0.000 1.065 165 G HN 0.755 nan 8.290 nan 0.000 0.575 166 N N -1.341 117.388 118.700 0.050 0.000 2.415 166 N HA 0.082 4.822 4.740 0.000 0.000 0.174 166 N C 1.736 177.237 175.510 -0.016 0.000 1.048 166 N CA 0.451 53.516 53.050 0.025 0.000 0.895 166 N CB 0.445 38.944 38.487 0.019 0.000 1.036 166 N HN 0.399 nan 8.380 nan 0.000 0.449 167 K N -0.424 119.953 120.400 -0.037 0.000 2.240 167 K HA 0.112 4.432 4.320 0.000 0.000 0.202 167 K C -0.432 175.985 176.600 -0.305 0.000 1.053 167 K CA 0.296 56.457 56.287 -0.210 0.000 0.973 167 K CB 0.267 32.575 32.500 -0.319 0.000 0.924 167 K HN -0.016 nan 8.250 nan 0.000 0.477 168 Y N 1.260 121.571 120.300 0.018 0.000 2.453 168 Y HA 0.394 4.944 4.550 0.000 0.000 0.326 168 Y C -0.327 175.595 175.900 0.037 0.000 1.186 168 Y CA -0.599 57.515 58.100 0.024 0.000 1.200 168 Y CB 1.566 40.046 38.460 0.033 0.000 1.247 168 Y HN -0.214 nan 8.280 nan 0.000 0.482 169 K N 1.499 122.013 120.400 0.190 0.000 2.375 169 K HA 0.471 4.791 4.320 0.000 0.000 0.249 169 K C -1.960 174.667 176.600 0.045 0.000 0.942 169 K CA -0.839 55.502 56.287 0.089 0.000 0.806 169 K CB 2.351 34.863 32.500 0.019 0.000 1.227 169 K HN 0.527 nan 8.250 nan 0.000 0.430 170 F N 1.276 121.057 119.950 -0.282 0.000 2.496 170 F HA 0.310 4.837 4.527 0.000 0.000 0.341 170 F C -0.782 174.759 175.800 -0.431 0.000 1.134 170 F CA -0.293 57.409 58.000 -0.498 0.000 0.968 170 F CB 1.633 39.911 39.000 -1.203 0.000 1.205 170 F HN 0.343 nan 8.300 nan 0.000 0.436 171 S N 7.631 122.939 115.700 -0.654 0.000 2.539 171 S HA 0.421 4.891 4.470 0.000 0.000 0.235 171 S C -1.533 172.748 174.600 -0.532 0.000 1.326 171 S CA -0.566 57.372 58.200 -0.437 0.000 1.183 171 S CB 0.190 63.261 63.200 -0.214 0.000 1.073 171 S HN 0.662 nan 8.310 nan 0.000 0.480 172 L N 4.499 125.376 121.223 -0.578 0.000 2.305 172 L HA 0.745 5.085 4.340 0.000 0.000 0.281 172 L C -0.201 176.576 176.870 -0.154 0.000 1.085 172 L CA 0.696 55.325 54.840 -0.351 0.000 0.813 172 L CB 1.062 43.009 42.059 -0.188 0.000 1.157 172 L HN 0.623 nan 8.230 nan 0.000 0.436 176 T N -0.678 113.859 114.554 -0.028 0.000 3.169 176 T HA 0.501 4.851 4.350 0.000 0.000 0.250 176 T C 0.752 175.628 174.700 0.292 0.000 1.111 176 T CA 0.877 63.050 62.100 0.123 0.000 1.010 176 T CB -0.354 68.666 68.868 0.255 0.000 0.984 176 T HN 1.909 nan 8.240 nan 0.000 0.537 177 A N 0.839 123.748 122.820 0.148 0.000 2.331 177 A HA 0.640 4.960 4.320 0.000 0.000 0.283 177 A C 1.551 179.240 177.584 0.175 0.000 1.142 177 A CA -0.517 51.616 52.037 0.161 0.000 0.812 177 A CB 0.568 19.629 19.000 0.102 0.000 1.074 177 A HN 0.242 nan 8.150 nan 0.000 0.497 178 S N 0.771 116.588 115.700 0.195 0.000 2.374 178 S HA -0.089 4.381 4.470 0.000 0.000 0.227 178 S C 0.717 175.389 174.600 0.119 0.000 1.037 178 S CA 1.902 60.209 58.200 0.177 0.000 1.024 178 S CB -0.320 62.964 63.200 0.138 0.000 0.861 178 S HN 0.700 nan 8.310 nan 0.000 0.456 179 I N -1.078 119.549 120.570 0.095 0.000 2.828 179 I HA 0.470 4.640 4.170 0.000 0.000 0.295 179 I C -1.616 174.541 176.117 0.067 0.000 1.459 179 I CA -0.854 60.490 61.300 0.075 0.000 1.015 179 I CB 1.603 39.643 38.000 0.067 0.000 1.345 179 I HN 0.080 nan 8.210 nan 0.000 0.449 180 A N 5.320 128.177 122.820 0.063 0.000 2.327 180 A HA 0.445 4.765 4.320 0.000 0.000 0.283 180 A C 0.963 178.575 177.584 0.047 0.000 1.127 180 A CA -0.478 51.595 52.037 0.059 0.000 0.810 180 A CB 0.635 19.676 19.000 0.068 0.000 1.066 180 A HN 0.900 nan 8.150 nan 0.000 0.492 181 R N 1.889 122.411 120.500 0.038 0.000 2.293 181 R HA -0.053 4.287 4.340 0.000 0.000 0.219 181 R C 1.316 177.632 176.300 0.027 0.000 1.091 181 R CA 1.509 57.626 56.100 0.029 0.000 1.004 181 R CB -0.445 29.869 30.300 0.022 0.000 0.865 181 R HN 0.660 nan 8.270 nan 0.000 0.469 182 G N 2.007 110.825 108.800 0.030 0.000 2.414 182 G HA2 -0.306 3.654 3.960 0.000 0.000 0.215 182 G HA3 -0.306 3.654 3.960 0.000 0.000 0.215 182 G C 1.343 176.263 174.900 0.035 0.000 1.188 182 G CA 0.648 45.766 45.100 0.030 0.000 0.783 182 G HN 0.406 nan 8.290 nan 0.000 0.537 183 K N 0.170 120.595 120.400 0.041 0.000 2.442 183 K HA 0.092 4.412 4.320 0.000 0.000 0.198 183 K C 2.020 178.641 176.600 0.035 0.000 1.044 183 K CA 0.608 56.919 56.287 0.041 0.000 0.948 183 K CB -0.177 32.352 32.500 0.048 0.000 0.762 183 K HN 0.426 nan 8.250 nan 0.000 0.472 184 I N 0.006 120.595 120.570 0.032 0.000 2.556 184 I HA -0.156 4.014 4.170 0.000 0.000 0.251 184 I C 1.967 178.098 176.117 0.023 0.000 1.105 184 I CA 0.306 61.623 61.300 0.027 0.000 1.436 184 I CB -0.134 37.881 38.000 0.026 0.000 1.139 184 I HN 0.091 nan 8.210 nan 0.000 0.438 185 L N 0.883 122.119 121.223 0.022 0.000 2.042 185 L HA -0.244 4.096 4.340 0.000 0.000 0.210 185 L C 2.608 179.490 176.870 0.020 0.000 1.076 185 L CA 1.458 56.309 54.840 0.019 0.000 0.749 185 L CB -0.466 41.604 42.059 0.018 0.000 0.893 185 L HN 0.258 nan 8.230 nan 0.000 0.432 186 E N 0.414 120.628 120.200 0.023 0.000 2.077 186 E HA -0.205 4.145 4.350 0.000 0.000 0.193 186 E C 2.068 178.681 176.600 0.021 0.000 0.989 186 E CA 1.551 57.965 56.400 0.024 0.000 0.800 186 E CB -0.115 29.601 29.700 0.027 0.000 0.746 186 E HN 0.381 nan 8.360 nan 0.000 0.452 187 A N 0.020 122.853 122.820 0.022 0.000 2.015 187 A HA -0.054 4.266 4.320 0.000 0.000 0.219 187 A C 2.122 179.716 177.584 0.017 0.000 1.163 187 A CA 1.287 53.336 52.037 0.020 0.000 0.646 187 A CB -0.519 18.494 19.000 0.022 0.000 0.806 187 A HN 0.370 nan 8.150 nan 0.000 0.448 188 L N -0.649 120.583 121.223 0.016 0.000 2.102 188 L HA 0.118 4.458 4.340 0.000 0.000 0.202 188 L C 2.187 179.064 176.870 0.013 0.000 1.076 188 L CA 1.525 56.373 54.840 0.014 0.000 0.761 188 L CB -0.499 41.568 42.059 0.013 0.000 0.921 188 L HN 0.324 nan 8.230 nan 0.000 0.444 189 R N -1.057 119.451 120.500 0.014 0.000 2.397 189 R HA -0.161 4.179 4.340 0.000 0.000 0.213 189 R C 0.668 176.976 176.300 0.013 0.000 1.102 189 R CA 0.825 56.933 56.100 0.014 0.000 1.040 189 R CB 0.051 30.360 30.300 0.015 0.000 0.844 189 R HN 0.347 nan 8.270 nan 0.000 0.478 190 K N -1.828 118.579 120.400 0.013 0.000 3.654 190 K HA 0.324 4.644 4.320 0.000 0.000 0.263 190 K C 0.614 177.220 176.600 0.011 0.000 1.476 190 K CA -0.172 56.122 56.287 0.012 0.000 1.369 190 K CB 0.244 32.752 32.500 0.012 0.000 2.428 190 K HN -0.175 nan 8.250 nan 0.000 0.520 191 K N -1.126 119.281 120.400 0.011 0.000 2.797 191 K HA 0.184 4.504 4.320 0.000 0.000 0.296 191 K C -0.597 176.010 176.600 0.012 0.000 2.593 191 K CA 0.591 56.885 56.287 0.011 0.000 1.373 191 K CB 0.069 32.575 32.500 0.009 0.000 3.057 191 K HN 0.115 nan 8.250 nan 0.000 0.527 192 I N 2.001 122.578 120.570 0.011 0.000 3.659 192 I HA -0.426 3.744 4.170 0.000 0.000 0.208 192 I C 0.418 176.544 176.117 0.014 0.000 0.806 192 I CA 2.085 63.392 61.300 0.013 0.000 1.314 192 I CB -1.499 36.510 38.000 0.014 0.000 1.343 192 I HN 0.787 nan 8.210 nan 0.000 0.303 193 K N -0.242 120.166 120.400 0.014 0.000 1.909 193 K HA -0.208 4.112 4.320 0.000 0.000 0.242 193 K C -0.004 176.607 176.600 0.018 0.000 1.617 193 K CA 1.775 58.071 56.287 0.015 0.000 0.522 193 K CB -0.961 31.547 32.500 0.014 0.000 0.770 193 K HN 0.341 nan 8.250 nan 0.000 0.792 194 I N 0.705 121.287 120.570 0.021 0.000 2.721 194 I HA 0.176 4.346 4.170 0.000 0.000 0.292 194 I C -2.484 173.650 176.117 0.029 0.000 1.674 194 I CA -1.660 59.656 61.300 0.025 0.000 0.993 194 I CB 2.132 40.147 38.000 0.025 0.000 1.448 194 I HN 0.505 nan 8.210 nan 0.000 0.500 195 P HA 0.026 nan 4.420 nan 0.000 0.269 195 P C -1.407 175.916 177.300 0.039 0.000 1.205 195 P CA 0.214 63.339 63.100 0.041 0.000 0.780 195 P CB 0.311 32.042 31.700 0.052 0.000 0.858 196 E N 0.664 120.888 120.200 0.041 0.000 2.113 196 E HA 0.484 4.834 4.350 0.000 0.000 0.273 196 E C 0.413 177.037 176.600 0.041 0.000 0.924 196 E CA -0.442 55.979 56.400 0.035 0.000 0.764 196 E CB 0.663 30.381 29.700 0.031 0.000 1.104 196 E HN 0.724 nan 8.360 nan 0.000 0.406 197 G N 2.230 111.051 108.800 0.036 0.000 2.181 197 G HA2 -0.212 3.748 3.960 0.000 0.000 0.152 197 G HA3 -0.212 3.748 3.960 0.000 0.000 0.152 197 G C 0.443 175.373 174.900 0.050 0.000 1.026 197 G CA -0.266 44.858 45.100 0.040 0.000 0.699 197 G HN 0.646 nan 8.290 nan 0.000 0.497 198 C N -0.251 119.075 119.300 0.044 0.000 3.097 198 C HA 0.811 5.271 4.460 0.000 0.000 0.335 198 C C 1.460 176.473 174.990 0.038 0.000 1.283 198 C CA 0.977 60.028 59.018 0.053 0.000 1.778 198 C CB -0.223 27.551 27.740 0.057 0.000 2.365 198 C HN 1.396 nan 8.230 nan 0.000 0.627 199 A N 0.301 123.133 122.820 0.020 0.000 2.583 199 A HA 0.836 5.156 4.320 0.000 0.000 0.289 199 A C -1.165 176.412 177.584 -0.011 0.000 1.151 199 A CA -0.130 51.912 52.037 0.008 0.000 0.695 199 A CB 0.868 19.875 19.000 0.012 0.000 1.290 199 A HN 0.665 nan 8.150 nan 0.000 0.419 200 V N -1.306 118.596 119.914 -0.019 0.000 3.078 200 V HA 0.784 4.904 4.120 0.000 0.000 0.311 200 V C -0.725 175.357 176.094 -0.021 0.000 1.138 200 V CA -0.631 61.651 62.300 -0.029 0.000 1.007 200 V CB 1.598 33.391 31.823 -0.051 0.000 1.045 200 V HN 1.090 nan 8.190 nan 0.000 0.432 201 D N 1.170 121.557 120.400 -0.022 0.000 2.447 201 D HA 0.317 4.957 4.640 0.000 0.000 0.265 201 D C 0.928 177.216 176.300 -0.019 0.000 1.250 201 D CA -0.618 53.372 54.000 -0.016 0.000 1.046 201 D CB 0.436 41.228 40.800 -0.014 0.000 1.095 201 D HN 0.351 nan 8.370 nan 0.000 0.555 202 K N -0.863 119.528 120.400 -0.015 0.000 2.144 202 K HA -0.188 4.132 4.320 0.000 0.000 0.209 202 K C 0.561 177.149 176.600 -0.020 0.000 1.047 202 K CA 1.487 57.765 56.287 -0.015 0.000 0.927 202 K CB -0.299 32.194 32.500 -0.012 0.000 0.716 202 K HN 0.515 nan 8.250 nan 0.000 0.454 203 D N -1.216 119.171 120.400 -0.023 0.000 2.501 203 D HA 0.151 4.791 4.640 0.000 0.000 0.226 203 D C 0.487 176.766 176.300 -0.035 0.000 1.198 203 D CA 0.458 54.443 54.000 -0.026 0.000 0.830 203 D CB 0.200 40.987 40.800 -0.022 0.000 1.014 203 D HN 0.317 nan 8.370 nan 0.000 0.496 204 G N 1.058 109.833 108.800 -0.041 0.000 2.159 204 G HA2 -0.303 3.657 3.960 0.000 0.000 0.256 204 G HA3 -0.303 3.657 3.960 0.000 0.000 0.256 204 G C 0.355 175.218 174.900 -0.063 0.000 0.977 204 G CA 0.198 45.263 45.100 -0.058 0.000 0.652 204 G HN 0.371 nan 8.290 nan 0.000 0.531 205 K N 1.023 121.394 120.400 -0.047 0.000 2.143 205 K HA 0.522 4.842 4.320 0.000 0.000 0.272 205 K C -2.326 174.250 176.600 -0.040 0.000 1.001 205 K CA -2.107 54.153 56.287 -0.045 0.000 0.915 205 K CB 1.254 33.734 32.500 -0.033 0.000 1.047 205 K HN -0.012 nan 8.250 nan 0.000 0.458 206 P HA -0.049 nan 4.420 nan 0.000 0.267 206 P C -0.712 176.578 177.300 -0.017 0.000 1.200 206 P CA -0.017 63.065 63.100 -0.031 0.000 0.772 206 P CB 0.720 32.404 31.700 -0.027 0.000 0.855 207 T N -0.201 114.348 114.554 -0.010 0.000 3.041 207 T HA 0.409 4.759 4.350 0.000 0.000 0.321 207 T C 0.368 175.070 174.700 0.004 0.000 1.184 207 T CA -0.370 61.728 62.100 -0.003 0.000 1.050 207 T CB 0.549 69.415 68.868 -0.004 0.000 1.159 207 T HN 0.398 nan 8.240 nan 0.000 0.469 208 T N 0.268 114.826 114.554 0.007 0.000 3.092 208 T HA 0.271 4.621 4.350 0.000 0.000 0.258 208 T C 0.188 174.895 174.700 0.012 0.000 1.031 208 T CA -0.301 61.806 62.100 0.012 0.000 0.925 208 T CB -0.027 68.849 68.868 0.013 0.000 1.036 208 T HN 0.523 nan 8.240 nan 0.000 0.544 209 D N 2.173 122.579 120.400 0.008 0.000 2.280 209 D HA 0.314 4.954 4.640 0.000 0.000 0.243 209 D C -1.765 174.541 176.300 0.009 0.000 1.129 209 D CA -2.686 51.319 54.000 0.008 0.000 0.848 209 D CB 1.904 42.707 40.800 0.005 0.000 1.107 209 D HN -0.106 nan 8.370 nan 0.000 0.471 210 P HA -0.115 nan 4.420 nan 0.000 0.219 210 P C 0.660 177.966 177.300 0.010 0.000 1.146 210 P CA 1.320 64.427 63.100 0.013 0.000 0.808 210 P CB 0.237 31.945 31.700 0.014 0.000 0.779 211 A N 1.423 124.248 122.820 0.008 0.000 1.823 211 A HA -0.178 4.142 4.320 0.000 0.000 0.214 211 A C 2.147 179.734 177.584 0.004 0.000 1.225 211 A CA 1.952 53.993 52.037 0.006 0.000 0.604 211 A CB -1.160 17.843 19.000 0.005 0.000 0.878 211 A HN 0.255 nan 8.150 nan 0.000 0.450 212 K N -0.178 120.224 120.400 0.003 0.000 2.281 212 K HA 0.047 4.367 4.320 0.000 0.000 0.203 212 K C 1.801 178.401 176.600 0.000 0.000 1.046 212 K CA 1.386 57.673 56.287 0.000 0.000 0.938 212 K CB -0.371 32.128 32.500 -0.002 0.000 0.737 212 K HN 0.292 nan 8.250 nan 0.000 0.458 213 A N 1.596 124.418 122.820 0.003 0.000 1.968 213 A HA -0.023 4.297 4.320 0.000 0.000 0.217 213 A C 2.112 179.700 177.584 0.007 0.000 1.169 213 A CA 0.595 52.635 52.037 0.005 0.000 0.638 213 A CB -0.295 18.710 19.000 0.009 0.000 0.812 213 A HN 0.282 nan 8.150 nan 0.000 0.446 214 L N 0.161 121.389 121.223 0.008 0.000 2.044 214 L HA -0.006 4.334 4.340 0.000 0.000 0.205 214 L C 1.788 178.661 176.870 0.005 0.000 1.075 214 L CA 2.022 56.867 54.840 0.008 0.000 0.747 214 L CB -1.027 41.037 42.059 0.009 0.000 0.903 214 L HN 0.578 nan 8.230 nan 0.000 0.435 215 E N -0.897 119.304 120.200 0.003 0.000 2.382 215 E HA 0.096 4.446 4.350 0.000 0.000 0.190 215 E C 0.796 177.395 176.600 -0.002 0.000 1.125 215 E CA 0.252 56.652 56.400 0.000 0.000 0.929 215 E CB 0.004 29.704 29.700 -0.000 0.000 1.053 215 E HN 0.548 nan 8.360 nan 0.000 0.475 216 G N -0.535 108.265 108.800 -0.001 0.000 3.366 216 G HA2 0.296 4.256 3.960 0.000 0.000 0.179 216 G HA3 0.296 4.256 3.960 0.000 0.000 0.179 216 G C -1.321 173.577 174.900 -0.003 0.000 1.143 216 G CA -0.185 44.912 45.100 -0.005 0.000 0.810 216 G HN 0.227 nan 8.290 nan 0.000 0.697 217 C N 0.618 119.915 119.300 -0.004 0.000 2.811 217 C HA 0.622 5.082 4.460 0.000 0.000 0.352 217 C C -0.757 174.236 174.990 0.005 0.000 1.098 217 C CA -1.023 57.994 59.018 -0.001 0.000 1.295 217 C CB 0.028 27.762 27.740 -0.011 0.000 1.758 217 C HN 0.492 nan 8.230 nan 0.000 0.488 218 I N 5.423 126.004 120.570 0.019 0.000 2.696 218 I HA 0.327 4.497 4.170 0.000 0.000 0.284 218 I C 0.304 176.444 176.117 0.039 0.000 1.129 218 I CA 0.251 61.571 61.300 0.033 0.000 1.410 218 I CB 0.573 38.601 38.000 0.046 0.000 1.399 218 I HN 0.546 nan 8.210 nan 0.000 0.579 219 L N 6.082 127.336 121.223 0.051 0.000 2.330 219 L HA 0.493 4.833 4.340 0.000 0.000 0.271 219 L C -2.341 174.597 176.870 0.114 0.000 1.013 219 L CA -1.901 52.976 54.840 0.063 0.000 0.816 219 L CB 1.636 43.720 42.059 0.042 0.000 1.287 219 L HN 0.308 nan 8.230 nan 0.000 0.435 220 P HA 0.047 nan 4.420 nan 0.000 0.272 220 P C 0.326 177.727 177.300 0.169 0.000 1.240 220 P CA -0.343 62.875 63.100 0.196 0.000 0.791 220 P CB 0.371 32.198 31.700 0.213 0.000 0.978 221 F N -0.469 119.534 119.950 0.089 0.000 2.293 221 F HA 0.193 4.720 4.527 0.000 0.000 0.300 221 F C 1.042 176.885 175.800 0.071 0.000 1.086 221 F CA 0.956 58.999 58.000 0.072 0.000 1.375 221 F CB -0.684 38.349 39.000 0.054 0.000 1.045 221 F HN 0.254 nan 8.300 nan 0.000 0.516 222 G N 0.242 108.542 108.800 -0.832 0.000 4.713 222 G HA2 0.490 4.450 3.960 0.000 0.000 0.318 222 G HA3 0.490 4.450 3.960 0.000 0.000 0.318 222 G C 0.412 175.092 174.900 -0.366 0.000 1.435 222 G CA -0.094 44.630 45.100 -0.626 0.000 0.965 222 G HN 0.788 nan 8.290 nan 0.000 0.542 223 G N 2.033 110.734 108.800 -0.164 0.000 2.578 223 G HA2 -0.252 3.708 3.960 0.000 0.000 0.284 223 G HA3 -0.252 3.708 3.960 0.000 0.000 0.284 223 G C -0.856 173.809 174.900 -0.392 0.000 1.283 223 G CA 0.198 45.195 45.100 -0.172 0.000 0.944 223 G HN 0.336 nan 8.290 nan 0.000 0.558 224 P HA -0.012 nan 4.420 nan 0.000 0.216 224 P C 1.856 179.022 177.300 -0.224 0.000 1.150 224 P CA 2.059 64.750 63.100 -0.681 0.000 0.837 224 P CB -0.070 31.206 31.700 -0.707 0.000 0.786 225 K N -0.812 119.434 120.400 -0.257 0.000 2.025 225 K HA -0.035 4.285 4.320 0.000 0.000 0.207 225 K C 2.395 178.853 176.600 -0.236 0.000 1.049 225 K CA 1.546 57.712 56.287 -0.201 0.000 0.933 225 K CB -1.118 31.277 32.500 -0.175 0.000 0.714 225 K HN 0.125 nan 8.250 nan 0.000 0.438 226 G N 0.850 109.394 108.800 -0.426 0.000 2.440 226 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 226 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 226 G C 1.457 176.244 174.900 -0.188 0.000 1.154 226 G CA 1.127 45.798 45.100 -0.715 0.000 0.767 226 G HN 0.404 nan 8.290 nan 0.000 0.552 227 Y N 1.866 122.054 120.300 -0.186 0.000 2.242 227 Y HA 0.073 4.623 4.550 0.000 0.000 0.291 227 Y C 2.603 178.490 175.900 -0.022 0.000 1.137 227 Y CA 1.279 59.355 58.100 -0.040 0.000 1.181 227 Y CB -0.619 37.856 38.460 0.026 0.000 0.989 227 Y HN 0.071 nan 8.280 nan 0.000 0.527 228 G N 0.987 109.517 108.800 -0.451 0.000 2.422 228 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 228 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 228 G C 1.687 176.437 174.900 -0.251 0.000 1.146 228 G CA 1.157 45.976 45.100 -0.468 0.000 0.769 228 G HN 0.480 nan 8.290 nan 0.000 0.547 229 L N 0.667 121.817 121.223 -0.121 0.000 2.017 229 L HA -0.080 4.260 4.340 0.000 0.000 0.208 229 L C 3.417 180.287 176.870 -0.001 0.000 1.073 229 L CA 1.150 55.982 54.840 -0.013 0.000 0.745 229 L CB -0.367 41.759 42.059 0.113 0.000 0.894 229 L HN 0.302 nan 8.230 nan 0.000 0.432 230 A N -0.416 122.417 122.820 0.022 0.000 1.933 230 A HA -0.194 4.126 4.320 0.000 0.000 0.218 230 A C 2.301 179.869 177.584 -0.026 0.000 1.175 230 A CA 1.393 53.456 52.037 0.044 0.000 0.628 230 A CB -0.666 18.404 19.000 0.117 0.000 0.814 230 A HN 0.374 nan 8.150 nan 0.000 0.444 231 L N -0.880 120.264 121.223 -0.133 0.000 2.017 231 L HA -0.189 4.151 4.340 0.000 0.000 0.208 231 L C 3.041 179.853 176.870 -0.096 0.000 1.073 231 L CA 1.358 56.111 54.840 -0.145 0.000 0.745 231 L CB -0.529 41.340 42.059 -0.316 0.000 0.894 231 L HN 0.462 nan 8.230 nan 0.000 0.432 232 A N 0.164 122.924 122.820 -0.101 0.000 1.883 232 A HA -0.238 4.082 4.320 0.000 0.000 0.217 232 A C 2.096 179.652 177.584 -0.047 0.000 1.186 232 A CA 1.713 53.709 52.037 -0.068 0.000 0.624 232 A CB -0.708 18.256 19.000 -0.061 0.000 0.822 232 A HN 0.439 nan 8.150 nan 0.000 0.444 233 I N -0.368 120.179 120.570 -0.037 0.000 2.226 233 I HA -0.169 4.001 4.170 0.000 0.000 0.245 233 I C 1.574 177.668 176.117 -0.039 0.000 1.100 233 I CA 0.814 62.094 61.300 -0.033 0.000 1.374 233 I CB -0.362 37.627 38.000 -0.018 0.000 1.057 233 I HN 0.460 nan 8.210 nan 0.000 0.413 237 S N 0.962 116.621 115.700 -0.068 0.000 2.419 237 S HA -0.082 4.388 4.470 0.000 0.000 0.235 237 S C 1.460 176.012 174.600 -0.080 0.000 1.019 237 S CA 1.692 59.835 58.200 -0.095 0.000 0.982 237 S CB -0.051 63.085 63.200 -0.107 0.000 0.789 237 S HN 0.492 nan 8.310 nan 0.000 0.490 238 A N 0.752 123.538 122.820 -0.056 0.000 2.465 238 A HA 0.375 4.695 4.320 0.000 0.000 0.255 238 A C 1.471 179.036 177.584 -0.031 0.000 1.274 238 A CA -0.383 51.626 52.037 -0.046 0.000 0.920 238 A CB -0.570 18.405 19.000 -0.040 0.000 1.033 238 A HN 0.618 nan 8.150 nan 0.000 0.516 239 I N -3.576 116.977 120.570 -0.028 0.000 2.916 239 I HA 0.053 4.223 4.170 0.000 0.000 0.267 239 I C 1.481 177.592 176.117 -0.011 0.000 1.263 239 I CA 1.187 62.476 61.300 -0.018 0.000 1.471 239 I CB -0.163 37.828 38.000 -0.016 0.000 1.089 239 I HN 0.128 nan 8.210 nan 0.000 0.468 240 G N 0.949 109.743 108.800 -0.009 0.000 2.920 240 G HA2 0.329 4.289 3.960 0.000 0.000 0.208 240 G HA3 0.329 4.289 3.960 0.000 0.000 0.208 240 G C 1.146 176.043 174.900 -0.005 0.000 1.159 240 G CA 0.325 45.424 45.100 -0.001 0.000 0.784 240 G HN 0.805 nan 8.290 nan 0.000 0.535 241 G N -1.533 107.260 108.800 -0.011 0.000 2.135 241 G HA2 0.210 4.170 3.960 0.000 0.000 0.183 241 G HA3 0.210 4.170 3.960 0.000 0.000 0.183 241 G C 0.413 175.304 174.900 -0.016 0.000 1.004 241 G CA 0.103 45.197 45.100 -0.012 0.000 0.677 241 G HN 1.086 nan 8.290 nan 0.000 0.512 242 A N -0.503 122.303 122.820 -0.023 0.000 2.257 242 A HA 0.807 5.127 4.320 0.000 0.000 0.290 242 A C 0.539 178.107 177.584 -0.027 0.000 1.201 242 A CA -0.317 51.702 52.037 -0.029 0.000 0.863 242 A CB 0.573 19.548 19.000 -0.042 0.000 1.256 242 A HN 0.243 nan 8.150 nan 0.000 0.506 243 E N -0.764 119.419 120.200 -0.029 0.000 2.314 243 E HA 0.473 4.823 4.350 0.000 0.000 0.262 243 E C -0.365 176.219 176.600 -0.026 0.000 1.093 243 E CA -0.249 56.137 56.400 -0.024 0.000 0.908 243 E CB 1.433 31.120 29.700 -0.022 0.000 1.091 243 E HN 0.736 nan 8.360 nan 0.000 0.425 244 V N -2.939 116.964 119.914 -0.019 0.000 2.962 244 V HA 0.868 4.988 4.120 0.000 0.000 0.313 244 V C 0.515 176.604 176.094 -0.008 0.000 1.099 244 V CA 0.034 62.324 62.300 -0.016 0.000 0.971 244 V CB 1.105 32.920 31.823 -0.014 0.000 1.028 244 V HN 0.880 nan 8.190 nan 0.000 0.430 245 G N 3.223 112.022 108.800 -0.002 0.000 2.531 245 G HA2 -0.275 3.685 3.960 0.000 0.000 0.274 245 G HA3 -0.275 3.685 3.960 0.000 0.000 0.274 245 G C 0.976 175.878 174.900 0.003 0.000 1.159 245 G CA 1.168 46.272 45.100 0.006 0.000 0.969 245 G HN 2.378 nan 8.290 nan 0.000 0.554 246 T N -1.110 113.446 114.554 0.004 0.000 3.085 246 T HA 0.199 4.549 4.350 0.000 0.000 0.263 246 T C 1.832 176.530 174.700 -0.004 0.000 1.127 246 T CA 1.739 63.840 62.100 0.001 0.000 1.103 246 T CB 0.012 68.881 68.868 0.002 0.000 0.921 246 T HN 0.587 nan 8.240 nan 0.000 0.510 247 K N 0.994 121.391 120.400 -0.006 0.000 2.486 247 K HA 0.169 4.489 4.320 0.000 0.000 0.194 247 K C 0.055 176.647 176.600 -0.014 0.000 1.033 247 K CA 0.011 56.292 56.287 -0.010 0.000 1.004 247 K CB 0.112 32.607 32.500 -0.010 0.000 0.798 247 K HN 0.285 nan 8.250 nan 0.000 0.495 248 V N 3.317 123.222 119.914 -0.015 0.000 2.446 248 V HA 0.018 4.138 4.120 0.000 0.000 0.276 248 V C 0.297 176.379 176.094 -0.020 0.000 1.030 248 V CA 0.414 62.701 62.300 -0.021 0.000 1.033 248 V CB 0.361 32.170 31.823 -0.023 0.000 0.993 248 V HN 0.174 nan 8.190 nan 0.000 0.477 249 K N 2.776 123.161 120.400 -0.025 0.000 2.263 249 K HA 0.694 5.014 4.320 0.000 0.000 0.249 249 K C 0.953 177.534 176.600 -0.032 0.000 1.076 249 K CA -0.527 55.745 56.287 -0.025 0.000 0.884 249 K CB 1.606 34.092 32.500 -0.023 0.000 1.394 249 K HN 0.717 nan 8.250 nan 0.000 0.476 250 G N 0.660 109.440 108.800 -0.033 0.000 2.187 250 G HA2 -0.316 3.644 3.960 0.000 0.000 0.261 250 G HA3 -0.316 3.644 3.960 0.000 0.000 0.261 250 G C 0.746 175.617 174.900 -0.048 0.000 1.000 250 G CA 1.392 46.466 45.100 -0.043 0.000 0.718 250 G HN 0.700 nan 8.290 nan 0.000 0.519 251 T N -4.543 109.988 114.554 -0.038 0.000 3.051 251 T HA 0.569 4.919 4.350 0.000 0.000 0.255 251 T C 1.693 176.350 174.700 -0.072 0.000 1.085 251 T CA 1.344 63.427 62.100 -0.028 0.000 1.109 251 T CB 0.426 69.294 68.868 -0.000 0.000 0.921 251 T HN 1.444 nan 8.240 nan 0.000 0.488 252 A N 0.739 123.520 122.820 -0.065 0.000 2.605 252 A HA 0.515 4.835 4.320 0.000 0.000 0.292 252 A C 0.149 177.701 177.584 -0.053 0.000 1.055 252 A CA -0.585 51.404 52.037 -0.079 0.000 0.969 252 A CB 0.053 19.012 19.000 -0.068 0.000 1.236 252 A HN 0.333 nan 8.150 nan 0.000 0.534 253 N N 0.372 119.043 118.700 -0.049 0.000 2.581 253 N HA 0.345 5.085 4.740 0.000 0.000 0.279 253 N C -2.537 172.946 175.510 -0.044 0.000 1.124 253 N CA -1.822 51.205 53.050 -0.038 0.000 0.833 253 N CB 1.967 40.436 38.487 -0.030 0.000 1.338 253 N HN -0.191 nan 8.380 nan 0.000 0.533 254 P HA -0.173 nan 4.420 nan 0.000 0.218 254 P C 0.539 177.810 177.300 -0.050 0.000 1.152 254 P CA 1.413 64.481 63.100 -0.053 0.000 0.857 254 P CB 0.506 32.181 31.700 -0.042 0.000 0.787 255 E N -1.118 119.060 120.200 -0.037 0.000 2.347 255 E HA -0.053 4.297 4.350 0.000 0.000 0.196 255 E C 0.467 177.049 176.600 -0.031 0.000 1.008 255 E CA 0.553 56.935 56.400 -0.031 0.000 0.852 255 E CB -0.208 29.479 29.700 -0.022 0.000 0.783 255 E HN 0.360 nan 8.360 nan 0.000 0.505 256 E N 0.746 120.925 120.200 -0.034 0.000 2.266 256 E HA 0.144 4.494 4.350 0.000 0.000 0.277 256 E C -0.226 176.350 176.600 -0.039 0.000 1.018 256 E CA -0.520 55.861 56.400 -0.032 0.000 0.840 256 E CB 1.247 30.929 29.700 -0.030 0.000 1.082 256 E HN 0.047 nan 8.360 nan 0.000 0.395 257 R N 1.732 122.211 120.500 -0.033 0.000 2.370 257 R HA 0.059 4.399 4.340 0.000 0.000 0.309 257 R C -0.195 176.083 176.300 -0.037 0.000 1.059 257 R CA -0.201 55.878 56.100 -0.036 0.000 0.981 257 R CB 0.296 30.580 30.300 -0.028 0.000 0.972 257 R HN 0.537 nan 8.270 nan 0.000 0.437 258 C N 4.490 123.763 119.300 -0.045 0.000 2.593 258 C HA 0.258 4.718 4.460 0.000 0.000 0.409 258 C C 1.568 176.533 174.990 -0.042 0.000 1.304 258 C CA 0.170 59.160 59.018 -0.046 0.000 2.007 258 C CB 0.063 27.770 27.740 -0.055 0.000 2.614 258 C HN 0.952 nan 8.230 nan 0.000 0.585 259 T N 0.812 115.341 114.554 -0.042 0.000 3.170 259 T HA 0.201 4.551 4.350 0.000 0.000 0.288 259 T C 0.102 174.773 174.700 -0.049 0.000 0.992 259 T CA -0.410 61.667 62.100 -0.039 0.000 0.909 259 T CB -0.261 68.588 68.868 -0.031 0.000 1.133 259 T HN 0.840 nan 8.240 nan 0.000 0.530 260 K N 1.402 121.763 120.400 -0.064 0.000 2.276 260 K HA 0.590 4.910 4.320 0.000 0.000 0.259 260 K C 0.471 177.010 176.600 -0.101 0.000 1.001 260 K CA -0.258 55.977 56.287 -0.088 0.000 0.927 260 K CB -0.036 32.395 32.500 -0.116 0.000 0.969 260 K HN 0.180 nan 8.250 nan 0.000 0.490 261 G N 0.683 109.415 108.800 -0.113 0.000 2.473 261 G HA2 0.571 4.531 3.960 0.000 0.000 0.321 261 G HA3 0.571 4.531 3.960 0.000 0.000 0.321 261 G C -1.494 173.299 174.900 -0.178 0.000 1.200 261 G CA -0.843 44.190 45.100 -0.112 0.000 0.963 261 G HN 0.817 nan 8.290 nan 0.000 0.483 262 D N -0.555 119.744 120.400 -0.168 0.000 2.645 262 D HA 0.529 5.169 4.640 0.000 0.000 0.228 262 D C -0.935 175.219 176.300 -0.244 0.000 1.148 262 D CA -0.650 53.177 54.000 -0.287 0.000 0.860 262 D CB 1.997 42.533 40.800 -0.440 0.000 1.548 262 D HN 0.352 nan 8.370 nan 0.000 0.460 263 L N 0.949 121.946 121.223 -0.378 0.000 2.362 263 L HA 0.560 4.900 4.340 0.000 0.000 0.275 263 L C -1.450 175.164 176.870 -0.426 0.000 0.998 263 L CA -0.871 53.828 54.840 -0.234 0.000 0.820 263 L CB 1.045 43.026 42.059 -0.131 0.000 1.270 263 L HN 0.402 nan 8.230 nan 0.000 0.415 264 F N 4.842 124.803 119.950 0.018 0.000 2.467 264 F HA 0.558 5.085 4.527 0.000 0.000 0.336 264 F C 0.101 175.914 175.800 0.021 0.000 1.123 264 F CA -0.498 57.519 58.000 0.029 0.000 0.964 264 F CB 1.702 40.716 39.000 0.023 0.000 1.136 264 F HN 0.141 nan 8.300 nan 0.000 0.447 265 I N 2.854 123.527 120.570 0.173 0.000 2.498 265 I HA 0.690 4.860 4.170 0.000 0.000 0.290 265 I C -0.695 175.480 176.117 0.096 0.000 1.032 265 I CA -0.927 60.435 61.300 0.103 0.000 1.073 265 I CB 1.974 40.004 38.000 0.050 0.000 1.251 265 I HN 0.680 nan 8.210 nan 0.000 0.426 266 A N 7.652 130.512 122.820 0.067 0.000 2.331 266 A HA 0.885 5.205 4.320 0.000 0.000 0.320 266 A C -0.834 176.756 177.584 0.010 0.000 1.138 266 A CA -0.451 51.612 52.037 0.044 0.000 0.790 266 A CB 0.993 20.019 19.000 0.043 0.000 1.206 266 A HN 0.672 nan 8.150 nan 0.000 0.470 267 I N 2.192 122.754 120.570 -0.013 0.000 2.466 267 I HA 0.278 4.448 4.170 0.000 0.000 0.289 267 I C -0.142 175.950 176.117 -0.042 0.000 1.026 267 I CA -0.336 60.941 61.300 -0.039 0.000 1.078 267 I CB 2.082 40.003 38.000 -0.132 0.000 1.249 267 I HN 0.801 nan 8.210 nan 0.000 0.429 268 N N 7.450 126.186 118.700 0.060 0.000 2.457 268 N HA 0.306 5.046 4.740 0.000 0.000 0.250 268 N C -2.016 173.633 175.510 0.232 0.000 0.982 268 N CA -1.724 51.394 53.050 0.113 0.000 0.941 268 N CB 1.728 40.324 38.487 0.181 0.000 1.120 268 N HN 0.264 nan 8.380 nan 0.000 0.505 269 P HA -0.108 nan 4.420 nan 0.000 0.222 269 P C 0.396 177.804 177.300 0.180 0.000 1.147 269 P CA 0.994 64.109 63.100 0.026 0.000 0.790 269 P CB 0.280 31.757 31.700 -0.371 0.000 0.780 270 E N -1.296 118.996 120.200 0.154 0.000 2.147 270 E HA -0.206 4.144 4.350 0.000 0.000 0.199 270 E C 1.051 177.598 176.600 -0.090 0.000 1.005 270 E CA 1.152 57.571 56.400 0.030 0.000 0.810 270 E CB -0.588 29.104 29.700 -0.013 0.000 0.736 270 E HN 0.327 nan 8.360 nan 0.000 0.460 271 F N -1.103 118.827 119.950 -0.033 0.000 2.797 271 F HA 0.157 4.684 4.527 0.000 0.000 0.302 271 F C 0.372 175.848 175.800 -0.540 0.000 1.130 271 F CA 0.202 58.046 58.000 -0.261 0.000 1.387 271 F CB 0.277 39.078 39.000 -0.333 0.000 1.107 271 F HN -0.150 nan 8.300 nan 0.000 0.577 275 K N -0.151 120.305 120.400 0.095 0.000 1.969 275 K HA -0.120 4.200 4.320 0.000 0.000 0.216 275 K C 2.151 178.847 176.600 0.159 0.000 1.048 275 K CA 1.976 58.343 56.287 0.133 0.000 0.948 275 K CB -0.081 32.473 32.500 0.090 0.000 0.726 275 K HN 0.468 nan 8.250 nan 0.000 0.442 276 E N 0.876 121.136 120.200 0.100 0.000 2.097 276 E HA -0.230 4.120 4.350 0.000 0.000 0.196 276 E C 1.981 178.632 176.600 0.085 0.000 1.000 276 E CA 1.607 58.056 56.400 0.082 0.000 0.804 276 E CB -0.243 29.487 29.700 0.050 0.000 0.740 276 E HN 0.420 nan 8.360 nan 0.000 0.454 277 E N 0.424 120.681 120.200 0.096 0.000 2.031 277 E HA -0.146 4.204 4.350 0.000 0.000 0.193 277 E C 1.812 178.475 176.600 0.105 0.000 0.994 277 E CA 0.995 57.447 56.400 0.086 0.000 0.800 277 E CB -0.505 29.247 29.700 0.086 0.000 0.752 277 E HN 0.240 nan 8.360 nan 0.000 0.447 278 F N 1.763 121.718 119.950 0.008 0.000 2.126 278 F HA -0.223 4.304 4.527 0.000 0.000 0.299 278 F C 1.782 177.583 175.800 0.001 0.000 1.096 278 F CA 1.597 59.589 58.000 -0.014 0.000 1.255 278 F CB 0.037 39.028 39.000 -0.016 0.000 0.997 278 F HN -0.148 nan 8.300 nan 0.000 0.479 279 K N -0.113 120.298 120.400 0.018 0.000 2.097 279 K HA -0.157 4.163 4.320 0.000 0.000 0.206 279 K C 2.243 178.792 176.600 -0.085 0.000 1.049 279 K CA 1.540 57.795 56.287 -0.053 0.000 0.933 279 K CB -0.166 32.378 32.500 0.074 0.000 0.717 279 K HN 0.298 nan 8.250 nan 0.000 0.442 280 R N 0.506 120.979 120.500 -0.044 0.000 2.090 280 R HA -0.103 4.237 4.340 0.000 0.000 0.228 280 R C 2.219 178.476 176.300 -0.071 0.000 1.110 280 R CA 1.117 57.198 56.100 -0.031 0.000 0.973 280 R CB -0.064 30.233 30.300 -0.004 0.000 0.869 280 R HN 0.024 nan 8.270 nan 0.000 0.440 281 K N 0.663 120.985 120.400 -0.130 0.000 2.062 281 K HA -0.062 4.258 4.320 0.000 0.000 0.205 281 K C 1.913 178.383 176.600 -0.217 0.000 1.051 281 K CA 0.811 57.005 56.287 -0.155 0.000 0.941 281 K CB -0.001 32.411 32.500 -0.146 0.000 0.719 281 K HN -0.101 nan 8.250 nan 0.000 0.440 282 V N 1.868 121.558 119.914 -0.373 0.000 2.282 282 V HA -0.301 3.819 4.120 0.000 0.000 0.249 282 V C 1.674 177.722 176.094 -0.076 0.000 1.057 282 V CA 2.263 64.399 62.300 -0.274 0.000 1.032 282 V CB -0.539 31.099 31.823 -0.308 0.000 0.645 282 V HN 0.413 nan 8.190 nan 0.000 0.447 283 D N -0.730 119.657 120.400 -0.021 0.000 2.178 283 D HA -0.171 4.469 4.640 0.000 0.000 0.201 283 D C 2.179 178.490 176.300 0.019 0.000 0.980 283 D CA 1.339 55.404 54.000 0.108 0.000 0.842 283 D CB -0.078 40.805 40.800 0.138 0.000 0.948 283 D HN 0.617 nan 8.370 nan 0.000 0.472 284 E N -0.008 120.173 120.200 -0.031 0.000 2.015 284 E HA -0.152 4.198 4.350 0.000 0.000 0.191 284 E C 2.164 178.717 176.600 -0.078 0.000 0.991 284 E CA 0.353 56.727 56.400 -0.043 0.000 0.802 284 E CB -0.084 29.590 29.700 -0.044 0.000 0.759 284 E HN 0.073 nan 8.360 nan 0.000 0.447 285 L N 1.279 122.448 121.223 -0.090 0.000 1.990 285 L HA -0.217 4.123 4.340 0.000 0.000 0.213 285 L C 2.252 179.046 176.870 -0.127 0.000 1.072 285 L CA 1.759 56.543 54.840 -0.093 0.000 0.755 285 L CB -0.585 41.421 42.059 -0.088 0.000 0.889 285 L HN 0.235 nan 8.230 nan 0.000 0.432 286 L N -0.796 120.323 121.223 -0.173 0.000 2.093 286 L HA -0.194 4.146 4.340 0.000 0.000 0.208 286 L C 2.309 178.836 176.870 -0.573 0.000 1.085 286 L CA 1.571 56.227 54.840 -0.308 0.000 0.755 286 L CB -0.765 41.119 42.059 -0.292 0.000 0.904 286 L HN 0.399 nan 8.230 nan 0.000 0.435 287 D N 0.168 120.202 120.400 -0.609 0.000 2.123 287 D HA -0.283 4.357 4.640 0.000 0.000 0.196 287 D C 2.120 178.287 176.300 -0.222 0.000 0.992 287 D CA 1.428 55.148 54.000 -0.467 0.000 0.833 287 D CB 0.159 40.891 40.800 -0.114 0.000 0.954 287 D HN 0.286 nan 8.370 nan 0.000 0.455 288 E N -0.300 119.806 120.200 -0.157 0.000 2.072 288 E HA -0.158 4.192 4.350 0.000 0.000 0.191 288 E C 2.254 178.803 176.600 -0.085 0.000 0.985 288 E CA 0.810 57.156 56.400 -0.090 0.000 0.801 288 E CB -0.061 29.597 29.700 -0.069 0.000 0.750 288 E HN 0.393 nan 8.360 nan 0.000 0.452 289 I N 0.803 121.310 120.570 -0.106 0.000 2.142 289 I HA -0.254 3.916 4.170 0.000 0.000 0.240 289 I C 2.513 178.587 176.117 -0.070 0.000 1.078 289 I CA 0.974 62.228 61.300 -0.076 0.000 1.343 289 I CB -0.450 37.511 38.000 -0.065 0.000 1.046 289 I HN 0.080 nan 8.210 nan 0.000 0.405 290 K N 1.002 121.334 120.400 -0.113 0.000 2.152 290 K HA -0.148 4.172 4.320 0.000 0.000 0.206 290 K C 1.339 177.926 176.600 -0.022 0.000 1.048 290 K CA 1.293 57.541 56.287 -0.065 0.000 0.933 290 K CB -0.434 32.012 32.500 -0.090 0.000 0.721 290 K HN 0.366 nan 8.250 nan 0.000 0.447 291 N N 0.258 118.939 118.700 -0.032 0.000 2.230 291 N HA -0.021 4.719 4.740 0.000 0.000 0.202 291 N C -0.024 175.481 175.510 -0.007 0.000 1.119 291 N CA 0.023 53.069 53.050 -0.006 0.000 0.851 291 N CB 0.378 38.864 38.487 -0.000 0.000 0.990 291 N HN 0.094 nan 8.380 nan 0.000 0.497 292 S N -0.027 115.663 115.700 -0.016 0.000 2.593 292 S HA 0.141 4.611 4.470 0.000 0.000 0.269 292 S C 0.372 174.971 174.600 -0.001 0.000 1.334 292 S CA -0.577 57.616 58.200 -0.012 0.000 1.015 292 S CB 1.595 64.783 63.200 -0.019 0.000 0.912 292 S HN 0.036 nan 8.310 nan 0.000 0.541 293 E N 1.961 122.162 120.200 0.001 0.000 2.414 293 E HA 0.193 4.543 4.350 0.000 0.000 0.263 293 E C -2.112 174.496 176.600 0.014 0.000 1.000 293 E CA -1.071 55.335 56.400 0.010 0.000 0.914 293 E CB 0.285 29.991 29.700 0.010 0.000 0.948 293 E HN 0.493 nan 8.360 nan 0.000 0.444 294 P HA 0.254 nan 4.420 nan 0.000 0.284 294 P C -1.167 176.177 177.300 0.073 0.000 1.258 294 P CA -0.495 62.638 63.100 0.055 0.000 0.824 294 P CB 1.221 32.968 31.700 0.079 0.000 1.038 295 A N 1.134 124.017 122.820 0.106 0.000 2.242 295 A HA 0.382 4.702 4.320 0.000 0.000 0.304 295 A C 0.859 178.588 177.584 0.241 0.000 1.100 295 A CA -0.215 51.906 52.037 0.141 0.000 0.860 295 A CB -0.361 18.695 19.000 0.093 0.000 1.168 295 A HN 0.677 nan 8.150 nan 0.000 0.503 296 E N -0.435 119.880 120.200 0.192 0.000 3.493 296 E HA -0.325 4.025 4.350 0.000 0.000 0.457 296 E C 0.944 177.593 176.600 0.083 0.000 1.465 296 E CA 2.707 59.194 56.400 0.144 0.000 1.285 296 E CB -0.881 28.929 29.700 0.182 0.000 1.224 296 E HN 1.039 nan 8.360 nan 0.000 0.364 297 G N -0.381 108.414 108.800 -0.007 0.000 4.885 297 G HA2 0.487 4.447 3.960 0.000 0.000 0.263 297 G HA3 0.487 4.447 3.960 0.000 0.000 0.263 297 G C -0.806 173.904 174.900 -0.317 0.000 1.168 297 G CA -0.554 44.457 45.100 -0.150 0.000 0.906 297 G HN 0.074 nan 8.290 nan 0.000 0.575 298 F N 0.459 120.413 119.950 0.008 0.000 2.541 298 F HA 0.612 5.139 4.527 0.000 0.000 0.331 298 F C 0.435 176.239 175.800 0.007 0.000 1.057 298 F CA -1.259 56.746 58.000 0.008 0.000 0.975 298 F CB 1.673 40.678 39.000 0.009 0.000 1.246 298 F HN 0.173 nan 8.300 nan 0.000 0.484 299 E N 0.641 120.964 120.200 0.204 0.000 2.183 299 E HA 0.586 4.936 4.350 0.000 0.000 0.271 299 E C -1.293 175.376 176.600 0.114 0.000 0.919 299 E CA -0.854 55.620 56.400 0.123 0.000 0.781 299 E CB 1.981 31.726 29.700 0.074 0.000 1.140 299 E HN 0.380 nan 8.360 nan 0.000 0.402 300 I N 2.966 123.578 120.570 0.070 0.000 2.556 300 I HA 0.068 4.238 4.170 0.000 0.000 0.284 300 I C -0.249 175.888 176.117 0.032 0.000 1.114 300 I CA 0.234 61.556 61.300 0.037 0.000 1.418 300 I CB 0.071 38.077 38.000 0.011 0.000 1.394 300 I HN 0.368 nan 8.210 nan 0.000 0.552 301 L N 6.381 127.619 121.223 0.024 0.000 2.354 301 L HA 0.546 4.886 4.340 0.000 0.000 0.269 301 L C -0.533 176.338 176.870 0.001 0.000 1.005 301 L CA -1.028 53.821 54.840 0.016 0.000 0.819 301 L CB 1.714 43.782 42.059 0.014 0.000 1.311 301 L HN 0.317 nan 8.230 nan 0.000 0.423 302 I N 2.467 123.035 120.570 -0.003 0.000 2.428 302 I HA 0.264 4.434 4.170 0.000 0.000 0.289 302 I C -2.012 174.032 176.117 -0.122 0.000 1.019 302 I CA -2.604 58.683 61.300 -0.021 0.000 1.351 302 I CB 0.503 38.512 38.000 0.014 0.000 1.412 302 I HN 0.228 nan 8.210 nan 0.000 0.513 303 P HA 0.099 nan 4.420 nan 0.000 0.261 303 P C 0.893 177.948 177.300 -0.408 0.000 1.173 303 P CA 0.960 63.834 63.100 -0.378 0.000 0.760 303 P CB 0.459 31.732 31.700 -0.712 0.000 0.783 304 G N 2.429 111.078 108.800 -0.251 0.000 2.279 304 G HA2 -0.304 3.656 3.960 0.000 0.000 0.223 304 G HA3 -0.304 3.656 3.960 0.000 0.000 0.223 304 G C 1.193 176.020 174.900 -0.121 0.000 1.015 304 G CA 0.387 45.373 45.100 -0.190 0.000 0.621 304 G HN 0.538 nan 8.290 nan 0.000 0.506 305 E N 0.333 120.473 120.200 -0.101 0.000 2.110 305 E HA 0.027 4.377 4.350 0.000 0.000 0.193 305 E C 2.529 179.094 176.600 -0.058 0.000 0.988 305 E CA 1.271 57.636 56.400 -0.057 0.000 0.804 305 E CB -0.166 29.518 29.700 -0.025 0.000 0.745 305 E HN 0.693 nan 8.360 nan 0.000 0.458 306 I N 0.799 121.330 120.570 -0.065 0.000 2.142 306 I HA -0.259 3.911 4.170 0.000 0.000 0.240 306 I C 2.116 178.165 176.117 -0.114 0.000 1.078 306 I CA 1.279 62.535 61.300 -0.073 0.000 1.343 306 I CB -0.187 37.775 38.000 -0.064 0.000 1.046 306 I HN 0.068 nan 8.210 nan 0.000 0.405 307 E N 0.619 120.732 120.200 -0.144 0.000 2.130 307 E HA -0.299 4.051 4.350 0.000 0.000 0.196 307 E C 1.966 178.481 176.600 -0.142 0.000 0.998 307 E CA 1.406 57.685 56.400 -0.202 0.000 0.806 307 E CB -0.259 29.329 29.700 -0.186 0.000 0.738 307 E HN 0.488 nan 8.360 nan 0.000 0.459 308 E N 0.443 120.583 120.200 -0.100 0.000 2.106 308 E HA -0.165 4.185 4.350 0.000 0.000 0.192 308 E C 1.905 178.466 176.600 -0.065 0.000 0.984 308 E CA 0.766 57.122 56.400 -0.074 0.000 0.806 308 E CB 0.100 29.765 29.700 -0.058 0.000 0.750 308 E HN 0.142 nan 8.360 nan 0.000 0.458 309 R N 0.162 120.623 120.500 -0.064 0.000 2.090 309 R HA -0.025 4.315 4.340 0.000 0.000 0.228 309 R C 2.185 178.450 176.300 -0.059 0.000 1.110 309 R CA 1.175 57.245 56.100 -0.050 0.000 0.973 309 R CB -0.155 30.120 30.300 -0.041 0.000 0.869 309 R HN 0.162 nan 8.270 nan 0.000 0.440 310 N N 1.204 119.852 118.700 -0.087 0.000 2.069 310 N HA -0.135 4.605 4.740 0.000 0.000 0.191 310 N C 0.733 176.194 175.510 -0.082 0.000 1.031 310 N CA 0.983 53.974 53.050 -0.099 0.000 0.852 310 N CB -0.171 38.218 38.487 -0.163 0.000 1.018 310 N HN 0.146 nan 8.380 nan 0.000 0.423 314 R N 1.076 121.591 120.500 0.024 0.000 2.427 314 R HA 0.118 4.458 4.340 0.000 0.000 0.262 314 R C 1.148 177.506 176.300 0.097 0.000 0.943 314 R CA 0.241 56.387 56.100 0.077 0.000 1.081 314 R CB 0.313 30.659 30.300 0.077 0.000 1.166 314 R HN 0.115 nan 8.270 nan 0.000 0.534 315 K N 0.239 120.671 120.400 0.053 0.000 2.074 315 K HA -0.150 4.170 4.320 0.000 0.000 0.209 315 K C 0.577 177.211 176.600 0.058 0.000 1.048 315 K CA 1.771 58.088 56.287 0.050 0.000 0.926 315 K CB -0.035 32.480 32.500 0.025 0.000 0.713 315 K HN -0.075 nan 8.250 nan 0.000 0.444 316 D N 1.047 121.475 120.400 0.047 0.000 2.324 316 D HA 0.173 4.813 4.640 0.000 0.000 0.235 316 D C 0.312 176.626 176.300 0.023 0.000 1.095 316 D CA 1.052 55.069 54.000 0.029 0.000 0.871 316 D CB 0.305 41.114 40.800 0.015 0.000 0.906 316 D HN 0.542 nan 8.370 nan 0.000 0.522 317 G N 0.368 109.208 108.800 0.066 0.000 2.629 317 G HA2 0.039 3.999 3.960 0.000 0.000 0.686 317 G HA3 0.039 3.999 3.960 0.000 0.000 0.686 317 G C -0.552 174.387 174.900 0.066 0.000 1.232 317 G CA -0.703 44.398 45.100 0.002 0.000 0.803 317 G HN 0.156 nan 8.290 nan 0.000 0.638 318 F N -1.451 118.502 119.950 0.005 0.000 2.654 318 F HA 0.916 5.443 4.527 0.000 0.000 0.334 318 F C 0.061 175.867 175.800 0.010 0.000 1.078 318 F CA -1.547 56.455 58.000 0.003 0.000 0.986 318 F CB 1.148 40.149 39.000 0.002 0.000 1.362 318 F HN 0.470 nan 8.300 nan 0.000 0.498 319 E N 1.817 122.137 120.200 0.200 0.000 2.301 319 E HA 0.467 4.817 4.350 0.000 0.000 0.275 319 E C -0.633 176.074 176.600 0.179 0.000 1.030 319 E CA -0.359 56.100 56.400 0.099 0.000 0.852 319 E CB 1.981 31.729 29.700 0.079 0.000 1.060 319 E HN 0.714 nan 8.360 nan 0.000 0.401 320 I N -1.265 119.359 120.570 0.090 0.000 2.730 320 I HA 0.400 4.570 4.170 0.000 0.000 0.298 320 I C -0.367 175.801 176.117 0.085 0.000 1.089 320 I CA -1.255 60.121 61.300 0.127 0.000 1.041 320 I CB 2.050 40.136 38.000 0.143 0.000 1.235 320 I HN 0.221 nan 8.210 nan 0.000 0.423 321 D N 4.072 124.527 120.400 0.092 0.000 2.384 321 D HA 0.185 4.825 4.640 0.000 0.000 0.244 321 D C 0.648 177.004 176.300 0.092 0.000 1.251 321 D CA -0.603 53.440 54.000 0.072 0.000 0.961 321 D CB 0.859 41.699 40.800 0.067 0.000 1.116 321 D HN 0.380 nan 8.370 nan 0.000 0.484 322 K N 0.123 120.566 120.400 0.073 0.000 2.057 322 K HA -0.130 4.190 4.320 0.000 0.000 0.206 322 K C 1.714 178.419 176.600 0.176 0.000 1.050 322 K CA 1.142 57.490 56.287 0.101 0.000 0.935 322 K CB -0.611 31.921 32.500 0.053 0.000 0.715 322 K HN 0.676 nan 8.250 nan 0.000 0.439 323 N N 1.713 120.483 118.700 0.117 0.000 2.106 323 N HA -0.180 4.560 4.740 0.000 0.000 0.188 323 N C 1.976 177.545 175.510 0.098 0.000 1.029 323 N CA 1.150 54.260 53.050 0.100 0.000 0.848 323 N CB -0.783 37.743 38.487 0.065 0.000 1.007 323 N HN 0.088 nan 8.380 nan 0.000 0.423 324 L N 0.373 121.658 121.223 0.104 0.000 2.043 324 L HA -0.172 4.168 4.340 0.000 0.000 0.212 324 L C 2.521 179.454 176.870 0.104 0.000 1.075 324 L CA 1.612 56.511 54.840 0.097 0.000 0.752 324 L CB -1.325 40.801 42.059 0.113 0.000 0.891 324 L HN 0.242 nan 8.230 nan 0.000 0.432 325 Y N 0.651 120.973 120.300 0.037 0.000 2.114 325 Y HA -0.320 4.230 4.550 0.000 0.000 0.282 325 Y C 2.404 178.324 175.900 0.033 0.000 1.165 325 Y CA 2.417 60.535 58.100 0.031 0.000 1.148 325 Y CB -0.509 37.964 38.460 0.022 0.000 0.972 325 Y HN 0.403 nan 8.280 nan 0.000 0.504 326 N N 0.033 118.715 118.700 -0.030 0.000 2.171 326 N HA -0.178 4.562 4.740 0.000 0.000 0.184 326 N C 1.798 177.236 175.510 -0.121 0.000 1.021 326 N CA 1.485 54.465 53.050 -0.117 0.000 0.854 326 N CB -0.358 38.160 38.487 0.052 0.000 0.994 326 N HN 0.578 nan 8.380 nan 0.000 0.426 327 Q N 0.962 120.732 119.800 -0.051 0.000 2.096 327 Q HA -0.145 4.195 4.340 0.000 0.000 0.208 327 Q C 2.290 178.245 176.000 -0.075 0.000 0.993 327 Q CA 1.328 57.105 55.803 -0.043 0.000 0.862 327 Q CB -0.227 28.506 28.738 -0.010 0.000 0.915 327 Q HN 0.375 nan 8.270 nan 0.000 0.416 328 L N 0.410 121.574 121.223 -0.100 0.000 2.046 328 L HA -0.209 4.131 4.340 0.000 0.000 0.208 328 L C 2.581 179.359 176.870 -0.153 0.000 1.077 328 L CA 1.171 55.949 54.840 -0.103 0.000 0.747 328 L CB -0.494 41.506 42.059 -0.098 0.000 0.896 328 L HN 0.181 nan 8.230 nan 0.000 0.432 329 K N 0.741 120.971 120.400 -0.283 0.000 2.057 329 K HA -0.230 4.090 4.320 0.000 0.000 0.207 329 K C 2.029 178.563 176.600 -0.110 0.000 1.049 329 K CA 1.979 58.119 56.287 -0.245 0.000 0.931 329 K CB 0.099 32.376 32.500 -0.373 0.000 0.714 329 K HN 0.473 nan 8.250 nan 0.000 0.440 330 E N 0.376 120.520 120.200 -0.092 0.000 2.216 330 E HA -0.116 4.234 4.350 0.000 0.000 0.192 330 E C 1.842 178.423 176.600 -0.032 0.000 0.988 330 E CA 0.915 57.287 56.400 -0.047 0.000 0.834 330 E CB -0.356 29.323 29.700 -0.036 0.000 0.772 330 E HN 0.322 nan 8.360 nan 0.000 0.479 331 I N 0.771 121.318 120.570 -0.038 0.000 2.179 331 I HA -0.311 3.859 4.170 0.000 0.000 0.242 331 I C 2.116 178.232 176.117 -0.002 0.000 1.088 331 I CA 0.899 62.188 61.300 -0.019 0.000 1.357 331 I CB -0.441 37.537 38.000 -0.037 0.000 1.051 331 I HN 0.327 nan 8.210 nan 0.000 0.409 332 C N 0.622 119.919 119.300 -0.005 0.000 2.413 332 C HA -0.182 4.278 4.460 0.000 0.000 0.277 332 C C 2.695 177.694 174.990 0.016 0.000 1.265 332 C CA 1.574 60.606 59.018 0.025 0.000 1.752 332 C CB -1.513 26.260 27.740 0.054 0.000 1.998 332 C HN 0.591 nan 8.230 nan 0.000 0.489 333 N N 1.009 119.708 118.700 -0.001 0.000 2.142 333 N HA -0.120 4.620 4.740 0.000 0.000 0.186 333 N C 1.577 177.079 175.510 -0.012 0.000 1.023 333 N CA 1.291 54.338 53.050 -0.004 0.000 0.852 333 N CB -0.363 38.120 38.487 -0.008 0.000 0.998 333 N HN 0.531 nan 8.380 nan 0.000 0.424 334 E N -0.745 119.446 120.200 -0.015 0.000 2.455 334 E HA -0.108 4.242 4.350 0.000 0.000 0.202 334 E C 0.654 177.221 176.600 -0.055 0.000 1.045 334 E CA 0.664 57.048 56.400 -0.027 0.000 0.872 334 E CB 0.055 29.746 29.700 -0.014 0.000 0.792 334 E HN 0.525 nan 8.360 nan 0.000 0.542 335 L N -2.328 118.865 121.223 -0.050 0.000 3.217 335 L HA 0.327 4.667 4.340 0.000 0.000 0.288 335 L C 1.088 177.932 176.870 -0.044 0.000 1.202 335 L CA 0.102 54.894 54.840 -0.079 0.000 1.027 335 L CB 1.081 43.082 42.059 -0.097 0.000 1.427 335 L HN 0.078 nan 8.230 nan 0.000 0.600 336 G N 1.226 110.015 108.800 -0.018 0.000 2.130 336 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 336 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 336 G C -0.154 174.758 174.900 0.019 0.000 0.999 336 G CA -0.105 44.992 45.100 -0.004 0.000 0.686 336 G HN 0.161 nan 8.290 nan 0.000 0.515 337 L N 0.204 121.452 121.223 0.041 0.000 2.334 337 L HA 0.595 4.935 4.340 0.000 0.000 0.270 337 L C 0.397 177.320 176.870 0.088 0.000 1.018 337 L CA -1.150 53.745 54.840 0.093 0.000 0.811 337 L CB 1.642 43.799 42.059 0.162 0.000 1.271 337 L HN 0.414 nan 8.230 nan 0.000 0.443 338 N N 0.497 119.252 118.700 0.090 0.000 2.372 338 N HA 0.293 5.033 4.740 0.000 0.000 0.285 338 N C 0.352 175.914 175.510 0.087 0.000 1.008 338 N CA -0.792 52.289 53.050 0.052 0.000 0.880 338 N CB 2.336 40.820 38.487 -0.005 0.000 1.239 338 N HN 0.476 nan 8.380 nan 0.000 0.484 339 I N 1.527 122.165 120.570 0.113 0.000 3.010 339 I HA -0.170 4.000 4.170 0.000 0.000 0.271 339 I C 1.503 177.692 176.117 0.120 0.000 1.293 339 I CA 1.020 62.429 61.300 0.181 0.000 1.452 339 I CB -0.366 37.658 38.000 0.041 0.000 1.082 339 I HN 0.598 nan 8.210 nan 0.000 0.484 340 E N -0.006 120.201 120.200 0.012 0.000 2.358 340 E HA -0.117 4.233 4.350 0.000 0.000 0.195 340 E C 1.256 177.776 176.600 -0.134 0.000 1.010 340 E CA 0.604 56.990 56.400 -0.023 0.000 0.856 340 E CB -0.217 29.469 29.700 -0.023 0.000 0.795 340 E HN 0.533 nan 8.360 nan 0.000 0.504 341 D N -0.564 119.624 120.400 -0.353 0.000 2.323 341 D HA -0.034 4.606 4.640 0.000 0.000 0.209 341 D C 1.232 177.204 176.300 -0.547 0.000 0.973 341 D CA 0.661 54.333 54.000 -0.546 0.000 0.874 341 D CB 0.006 40.303 40.800 -0.838 0.000 0.930 341 D HN 0.360 nan 8.370 nan 0.000 0.521 342 Y N -0.488 119.817 120.300 0.009 0.000 2.594 342 Y HA 0.343 4.893 4.550 0.000 0.000 0.283 342 Y C 1.106 177.009 175.900 0.005 0.000 1.140 342 Y CA -0.226 57.874 58.100 0.000 0.000 1.261 342 Y CB 1.121 39.579 38.460 -0.004 0.000 1.358 342 Y HN -0.250 nan 8.280 nan 0.000 0.513 343 I N 3.200 123.882 120.570 0.188 0.000 2.428 343 I HA 0.214 4.385 4.170 0.000 0.000 0.279 343 I C -0.653 175.519 176.117 0.091 0.000 1.040 343 I CA -0.516 60.866 61.300 0.137 0.000 1.171 343 I CB 0.625 38.773 38.000 0.246 0.000 1.312 343 I HN 0.222 nan 8.210 nan 0.000 0.470 344 E N 0.000 120.215 120.200 0.025 0.000 2.725 344 E HA 0.000 4.350 4.350 0.000 0.000 0.291 344 E CA 0.000 56.400 56.400 0.001 0.000 0.976 344 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 344 E HN 0.000 nan 8.360 nan 0.000 0.440