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 3p4q_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEMKNLKIEV VRYNPEVDTA PHSAFYEVPY DATTSLLDAL GYIKDNLAPD DATA SEQUENCE LSYRWSCRMA ICGSCGMMVN NVPKLACKTF LRDYTDGMKV EALANFPIER DATA SEQUENCE DLVVDMTHFI ESLEAIKPYI IGNSRTADQG TNIQTPAQMA KYHQFSGCIN DATA SEQUENCE CGLCYAACPQ FGLNPEFIGP AAITLAHRYN EDSRDHGKKE RMAQLNSQNG DATA SEQUENCE VWSCTFVGYC SEVCPKHVDP AAAIQQGKVE SSKDFLIATL KPR 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 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 2 E N 2.005 122.186 120.200 -0.031 0.000 2.223 2 E HA 0.452 4.798 4.350 -0.006 0.000 0.282 2 E C 0.345 176.905 176.600 -0.067 0.000 1.046 2 E CA 0.148 56.525 56.400 -0.037 0.000 0.857 2 E CB 0.600 30.284 29.700 -0.027 0.000 1.055 2 E HN 0.695 nan 8.360 nan 0.000 0.409 3 M N 2.505 122.056 119.600 -0.082 0.000 2.249 3 M HA 0.024 4.501 4.480 -0.006 0.000 0.340 3 M C 0.221 176.402 176.300 -0.198 0.000 1.166 3 M CA 0.361 55.573 55.300 -0.148 0.000 1.115 3 M CB 0.384 32.900 32.600 -0.139 0.000 1.606 3 M HN 0.202 nan 8.290 nan 0.000 0.448 4 K N 2.293 122.490 120.400 -0.338 0.000 2.448 4 K HA 0.049 4.365 4.320 -0.006 0.000 0.278 4 K C -0.672 175.729 176.600 -0.332 0.000 1.009 4 K CA 0.204 56.265 56.287 -0.377 0.000 0.995 4 K CB 0.160 32.310 32.500 -0.584 0.000 0.917 4 K HN 0.449 nan 8.250 nan 0.000 0.481 5 N N 1.429 120.082 118.700 -0.079 0.000 2.443 5 N HA 0.448 5.185 4.740 -0.006 0.000 0.295 5 N C -1.606 174.030 175.510 0.210 0.000 1.076 5 N CA -0.634 52.447 53.050 0.052 0.000 0.919 5 N CB 0.923 39.425 38.487 0.025 0.000 1.176 5 N HN 0.243 nan 8.380 nan 0.000 0.487 6 L N 1.465 122.830 121.223 0.235 0.000 2.409 6 L HA 0.478 4.814 4.340 -0.006 0.000 0.272 6 L C -0.682 176.247 176.870 0.098 0.000 0.980 6 L CA -0.900 54.046 54.840 0.177 0.000 0.826 6 L CB 1.428 43.527 42.059 0.067 0.000 1.268 6 L HN 0.404 nan 8.230 nan 0.000 0.407 7 K N 4.950 125.409 120.400 0.098 0.000 2.379 7 K HA 0.526 4.843 4.320 -0.006 0.000 0.284 7 K C -1.235 175.442 176.600 0.128 0.000 1.044 7 K CA 0.378 56.740 56.287 0.125 0.000 0.974 7 K CB 0.210 32.779 32.500 0.114 0.000 0.962 7 K HN 0.651 nan 8.250 nan 0.000 0.474 8 I N 3.610 124.276 120.570 0.160 0.000 2.466 8 I HA 0.186 4.353 4.170 -0.006 0.000 0.289 8 I C -0.431 175.743 176.117 0.095 0.000 1.026 8 I CA -0.814 60.542 61.300 0.093 0.000 1.078 8 I CB 1.987 40.000 38.000 0.022 0.000 1.249 8 I HN 0.663 nan 8.210 nan 0.000 0.429 9 E N 5.989 126.181 120.200 -0.015 0.000 2.194 9 E HA 0.455 4.802 4.350 -0.006 0.000 0.284 9 E C -1.483 174.985 176.600 -0.220 0.000 1.035 9 E CA -0.447 55.767 56.400 -0.310 0.000 0.836 9 E CB 1.221 30.752 29.700 -0.281 0.000 1.070 9 E HN 0.356 nan 8.360 nan 0.000 0.401 10 V N 5.375 125.163 119.914 -0.210 0.000 2.483 10 V HA 0.187 4.303 4.120 -0.006 0.000 0.297 10 V C -0.249 175.769 176.094 -0.127 0.000 1.027 10 V CA -0.951 61.279 62.300 -0.117 0.000 0.855 10 V CB 1.762 33.553 31.823 -0.054 0.000 0.995 10 V HN 0.491 nan 8.190 nan 0.000 0.424 11 V N 6.561 126.403 119.914 -0.120 0.000 2.405 11 V HA 0.365 4.481 4.120 -0.006 0.000 0.264 11 V C 0.501 176.528 176.094 -0.112 0.000 1.048 11 V CA -0.454 61.773 62.300 -0.122 0.000 0.966 11 V CB 0.428 32.199 31.823 -0.086 0.000 1.015 11 V HN 0.715 nan 8.190 nan 0.000 0.477 12 R N 3.693 124.068 120.500 -0.208 0.000 2.536 12 R HA 0.565 4.901 4.340 -0.006 0.000 0.279 12 R C -1.029 175.162 176.300 -0.182 0.000 1.001 12 R CA -0.710 55.275 56.100 -0.191 0.000 1.027 12 R CB 1.729 31.910 30.300 -0.198 0.000 1.096 12 R HN 0.679 nan 8.270 nan 0.000 0.502 13 Y N 0.851 121.060 120.300 -0.152 0.000 2.390 13 Y HA 0.231 4.777 4.550 -0.006 0.000 0.324 13 Y C -1.532 174.371 175.900 0.006 0.000 1.151 13 Y CA -0.887 57.174 58.100 -0.066 0.000 1.053 13 Y CB 1.619 40.056 38.460 -0.038 0.000 1.277 13 Y HN 0.565 nan 8.280 nan 0.000 0.432 14 N N 7.962 126.306 118.700 -0.594 0.000 2.442 14 N HA 0.446 5.182 4.740 -0.006 0.000 0.274 14 N C -2.564 172.512 175.510 -0.723 0.000 1.002 14 N CA -2.657 50.114 53.050 -0.465 0.000 0.910 14 N CB 2.628 41.009 38.487 -0.177 0.000 1.244 14 N HN 0.339 nan 8.380 nan 0.000 0.492 15 P HA -0.083 nan 4.420 nan 0.000 0.216 15 P C 0.577 177.782 177.300 -0.158 0.000 1.150 15 P CA 1.308 64.219 63.100 -0.315 0.000 0.837 15 P CB 0.516 32.200 31.700 -0.027 0.000 0.786 16 E N -0.885 119.241 120.200 -0.123 0.000 2.077 16 E HA -0.095 4.252 4.350 -0.006 0.000 0.193 16 E C 1.775 178.335 176.600 -0.067 0.000 0.989 16 E CA 1.112 57.472 56.400 -0.067 0.000 0.800 16 E CB -0.293 29.379 29.700 -0.048 0.000 0.746 16 E HN 0.114 nan 8.360 nan 0.000 0.452 17 V N 0.803 120.658 119.914 -0.098 0.000 2.627 17 V HA -0.028 4.089 4.120 -0.006 0.000 0.239 17 V C 0.111 176.168 176.094 -0.062 0.000 1.077 17 V CA 0.582 62.844 62.300 -0.064 0.000 1.103 17 V CB 0.072 31.869 31.823 -0.044 0.000 0.802 17 V HN 0.077 nan 8.190 nan 0.000 0.482 18 D N 0.488 120.815 120.400 -0.122 0.000 2.308 18 D HA 0.218 4.854 4.640 -0.006 0.000 0.251 18 D C 1.129 177.460 176.300 0.051 0.000 1.127 18 D CA 0.517 54.500 54.000 -0.028 0.000 0.876 18 D CB 1.722 42.527 40.800 0.009 0.000 1.176 18 D HN 0.131 nan 8.370 nan 0.000 0.446 19 T N 0.623 115.250 114.554 0.122 0.000 2.777 19 T HA 0.130 4.476 4.350 -0.006 0.000 0.266 19 T C 0.452 175.306 174.700 0.257 0.000 1.040 19 T CA 1.091 63.283 62.100 0.153 0.000 1.141 19 T CB 0.118 69.045 68.868 0.098 0.000 0.868 19 T HN 0.473 nan 8.240 nan 0.000 0.444 20 A N 0.610 123.604 122.820 0.290 0.000 2.572 20 A HA 0.721 5.037 4.320 -0.006 0.000 0.295 20 A C -3.021 174.773 177.584 0.351 0.000 1.072 20 A CA -1.676 50.526 52.037 0.275 0.000 0.691 20 A CB 0.972 20.054 19.000 0.136 0.000 1.291 20 A HN 0.217 nan 8.150 nan 0.000 0.404 21 P HA 0.364 nan 4.420 nan 0.000 0.266 21 P C -1.014 176.372 177.300 0.143 0.000 1.195 21 P CA 0.791 63.995 63.100 0.173 0.000 0.768 21 P CB 0.152 31.852 31.700 0.000 0.000 0.838 22 H N -1.802 117.331 119.070 0.106 0.000 2.851 22 H HA 0.644 5.196 4.556 -0.006 0.000 0.372 22 H C -0.694 174.651 175.328 0.028 0.000 1.158 22 H CA -1.009 55.078 56.048 0.064 0.000 1.159 22 H CB 0.725 30.529 29.762 0.069 0.000 1.757 22 H HN 0.072 nan 8.280 nan 0.000 0.546 23 S N 0.812 116.553 115.700 0.069 0.000 2.585 23 S HA 0.655 5.122 4.470 -0.006 0.000 0.273 23 S C -0.064 174.502 174.600 -0.056 0.000 1.339 23 S CA 0.104 58.246 58.200 -0.097 0.000 1.028 23 S CB 0.712 63.805 63.200 -0.178 0.000 0.906 23 S HN 0.922 nan 8.310 nan 0.000 0.528 24 A N 1.459 124.120 122.820 -0.265 0.000 2.539 24 A HA 0.821 5.137 4.320 -0.006 0.000 0.296 24 A C -1.583 175.727 177.584 -0.457 0.000 1.073 24 A CA -0.682 51.258 52.037 -0.161 0.000 0.700 24 A CB 0.873 19.928 19.000 0.091 0.000 1.296 24 A HN 0.598 nan 8.150 nan 0.000 0.405 25 F N 0.312 120.142 119.950 -0.200 0.000 2.507 25 F HA 0.680 5.204 4.527 -0.006 0.000 0.325 25 F C -0.881 174.672 175.800 -0.411 0.000 1.116 25 F CA -0.169 57.738 58.000 -0.155 0.000 0.930 25 F CB 1.988 40.937 39.000 -0.085 0.000 1.146 25 F HN 0.486 nan 8.300 nan 0.000 0.447 26 Y N 0.914 121.312 120.300 0.164 0.000 2.457 26 Y HA 0.350 4.897 4.550 -0.006 0.000 0.343 26 Y C -0.331 175.624 175.900 0.093 0.000 0.994 26 Y CA -1.054 57.111 58.100 0.109 0.000 1.031 26 Y CB 1.977 40.473 38.460 0.061 0.000 1.246 26 Y HN 0.437 nan 8.280 nan 0.000 0.449 27 E N 2.979 123.312 120.200 0.222 0.000 2.081 27 E HA 0.430 4.776 4.350 -0.006 0.000 0.276 27 E C -1.281 175.366 176.600 0.078 0.000 0.950 27 E CA -0.450 56.031 56.400 0.134 0.000 0.776 27 E CB 1.840 31.601 29.700 0.101 0.000 1.094 27 E HN 0.331 nan 8.360 nan 0.000 0.402 28 V N 6.142 126.050 119.914 -0.010 0.000 2.459 28 V HA 0.309 4.425 4.120 -0.006 0.000 0.295 28 V C -2.183 173.806 176.094 -0.176 0.000 1.029 28 V CA -2.043 60.110 62.300 -0.244 0.000 0.874 28 V CB 1.855 33.544 31.823 -0.224 0.000 0.985 28 V HN 0.517 nan 8.190 nan 0.000 0.438 29 P HA 0.309 nan 4.420 nan 0.000 0.281 29 P C -1.570 175.678 177.300 -0.086 0.000 1.252 29 P CA 0.021 63.017 63.100 -0.172 0.000 0.778 29 P CB 0.526 32.115 31.700 -0.185 0.000 0.895 30 Y N 0.751 120.979 120.300 -0.120 0.000 2.588 30 Y HA 0.761 5.308 4.550 -0.006 0.000 0.343 30 Y C -0.966 174.912 175.900 -0.037 0.000 1.065 30 Y CA -1.138 56.911 58.100 -0.085 0.000 1.038 30 Y CB 1.529 39.948 38.460 -0.069 0.000 1.297 30 Y HN 0.314 nan 8.280 nan 0.000 0.467 31 D N 0.870 121.324 120.400 0.089 0.000 2.732 31 D HA 0.437 5.073 4.640 -0.006 0.000 0.292 31 D C 0.609 177.032 176.300 0.205 0.000 1.135 31 D CA -0.487 53.535 54.000 0.037 0.000 1.071 31 D CB 1.162 41.959 40.800 -0.004 0.000 1.457 31 D HN 0.864 nan 8.370 nan 0.000 0.547 32 A N -0.455 122.456 122.820 0.151 0.000 2.084 32 A HA -0.135 4.181 4.320 -0.006 0.000 0.221 32 A C 1.859 179.590 177.584 0.245 0.000 1.161 32 A CA 2.823 54.974 52.037 0.191 0.000 0.653 32 A CB -1.264 17.810 19.000 0.124 0.000 0.802 32 A HN 0.727 nan 8.150 nan 0.000 0.457 33 T N -3.694 110.969 114.554 0.181 0.000 3.035 33 T HA 0.037 4.383 4.350 -0.006 0.000 0.259 33 T C 0.883 175.605 174.700 0.036 0.000 1.078 33 T CA 0.946 63.149 62.100 0.172 0.000 1.132 33 T CB -0.746 68.181 68.868 0.097 0.000 0.900 33 T HN 0.225 nan 8.240 nan 0.000 0.480 34 T N 4.274 118.842 114.554 0.023 0.000 2.765 34 T HA 0.336 4.682 4.350 -0.006 0.000 0.284 34 T C 0.472 174.993 174.700 -0.298 0.000 0.946 34 T CA -0.131 61.914 62.100 -0.092 0.000 1.185 34 T CB 0.189 69.066 68.868 0.015 0.000 0.887 34 T HN 0.657 nan 8.240 nan 0.000 0.532 35 S N 3.615 119.028 115.700 -0.478 0.000 2.610 35 S HA 0.312 4.778 4.470 -0.006 0.000 0.273 35 S C 1.345 175.740 174.600 -0.342 0.000 1.274 35 S CA -1.060 56.760 58.200 -0.633 0.000 1.023 35 S CB 0.876 63.669 63.200 -0.678 0.000 0.962 35 S HN 0.504 nan 8.310 nan 0.000 0.523 36 L N 1.980 123.035 121.223 -0.279 0.000 2.043 36 L HA -0.077 4.260 4.340 -0.006 0.000 0.212 36 L C 2.037 178.739 176.870 -0.279 0.000 1.075 36 L CA 1.841 56.534 54.840 -0.245 0.000 0.752 36 L CB -1.197 40.731 42.059 -0.218 0.000 0.891 36 L HN 0.818 nan 8.230 nan 0.000 0.432 37 L N 0.033 121.100 121.223 -0.261 0.000 1.971 37 L HA -0.269 4.068 4.340 -0.006 0.000 0.215 37 L C 2.196 178.875 176.870 -0.319 0.000 1.072 37 L CA 2.232 56.899 54.840 -0.287 0.000 0.758 37 L CB -1.333 40.625 42.059 -0.168 0.000 0.889 37 L HN 0.377 nan 8.230 nan 0.000 0.433 38 D N -0.135 120.113 120.400 -0.252 0.000 2.154 38 D HA -0.267 4.369 4.640 -0.006 0.000 0.190 38 D C 2.133 178.330 176.300 -0.172 0.000 1.003 38 D CA 1.989 55.871 54.000 -0.197 0.000 0.849 38 D CB -0.386 40.316 40.800 -0.162 0.000 0.942 38 D HN 0.544 nan 8.370 nan 0.000 0.446 39 A N 0.491 123.195 122.820 -0.193 0.000 1.877 39 A HA -0.128 4.188 4.320 -0.006 0.000 0.216 39 A C 2.494 179.960 177.584 -0.196 0.000 1.186 39 A CA 1.009 52.945 52.037 -0.167 0.000 0.620 39 A CB -0.862 18.024 19.000 -0.190 0.000 0.822 39 A HN 0.243 nan 8.150 nan 0.000 0.443 40 L N -0.565 120.443 121.223 -0.358 0.000 2.127 40 L HA -0.168 4.168 4.340 -0.006 0.000 0.211 40 L C 2.750 179.343 176.870 -0.461 0.000 1.089 40 L CA 0.974 55.465 54.840 -0.581 0.000 0.757 40 L CB -0.652 40.792 42.059 -1.026 0.000 0.899 40 L HN 0.522 nan 8.230 nan 0.000 0.434 41 G N -1.167 107.451 108.800 -0.303 0.000 2.434 41 G HA2 -0.348 3.609 3.960 -0.006 0.000 0.214 41 G HA3 -0.348 3.609 3.960 -0.006 0.000 0.214 41 G C 1.451 176.326 174.900 -0.042 0.000 1.202 41 G CA 0.719 45.740 45.100 -0.132 0.000 0.788 41 G HN 0.337 nan 8.290 nan 0.000 0.539 42 Y N 1.380 121.596 120.300 -0.141 0.000 2.139 42 Y HA -0.274 4.272 4.550 -0.006 0.000 0.282 42 Y C 2.673 178.524 175.900 -0.082 0.000 1.179 42 Y CA 1.584 59.631 58.100 -0.089 0.000 1.161 42 Y CB -0.013 38.403 38.460 -0.074 0.000 0.970 42 Y HN 0.122 nan 8.280 nan 0.000 0.511 43 I N 0.609 121.224 120.570 0.075 0.000 2.076 43 I HA -0.356 3.810 4.170 -0.006 0.000 0.237 43 I C 2.414 178.478 176.117 -0.087 0.000 1.059 43 I CA 2.000 63.257 61.300 -0.072 0.000 1.317 43 I CB -1.588 36.207 38.000 -0.342 0.000 1.037 43 I HN 0.237 nan 8.210 nan 0.000 0.398 44 K N 0.629 121.000 120.400 -0.049 0.000 2.057 44 K HA -0.223 4.094 4.320 -0.006 0.000 0.207 44 K C 1.744 178.317 176.600 -0.044 0.000 1.049 44 K CA 1.906 58.189 56.287 -0.006 0.000 0.931 44 K CB -0.033 32.516 32.500 0.082 0.000 0.714 44 K HN 0.208 nan 8.250 nan 0.000 0.440 45 D N 0.118 120.468 120.400 -0.083 0.000 2.097 45 D HA -0.126 4.511 4.640 -0.006 0.000 0.195 45 D C 1.546 177.746 176.300 -0.167 0.000 0.989 45 D CA 1.213 55.137 54.000 -0.127 0.000 0.827 45 D CB 0.015 40.716 40.800 -0.165 0.000 0.966 45 D HN 0.243 nan 8.370 nan 0.000 0.456 46 N N -1.033 117.513 118.700 -0.255 0.000 2.545 46 N HA 0.137 4.873 4.740 -0.006 0.000 0.190 46 N C 1.757 177.221 175.510 -0.077 0.000 1.043 46 N CA 0.346 53.248 53.050 -0.247 0.000 0.879 46 N CB 0.427 38.588 38.487 -0.544 0.000 1.210 46 N HN 0.185 nan 8.380 nan 0.000 0.437 47 L N -0.511 120.714 121.223 0.004 0.000 2.349 47 L HA 0.458 4.795 4.340 -0.006 0.000 0.200 47 L C 0.565 177.537 176.870 0.169 0.000 1.064 47 L CA 0.277 55.204 54.840 0.146 0.000 0.821 47 L CB 0.034 42.297 42.059 0.340 0.000 1.027 47 L HN -0.061 nan 8.230 nan 0.000 0.476 48 A N -0.111 122.775 122.820 0.110 0.000 3.030 48 A HA 0.505 4.821 4.320 -0.006 0.000 0.335 48 A C -2.099 175.502 177.584 0.029 0.000 1.089 48 A CA -0.972 51.127 52.037 0.104 0.000 0.807 48 A CB 0.199 19.286 19.000 0.145 0.000 1.099 48 A HN -0.056 nan 8.150 nan 0.000 0.474 49 P HA -0.185 nan 4.420 nan 0.000 0.220 49 P C 0.924 178.232 177.300 0.015 0.000 1.144 49 P CA 1.548 64.654 63.100 0.009 0.000 0.800 49 P CB 0.181 31.884 31.700 0.005 0.000 0.772 50 D N -1.233 119.184 120.400 0.030 0.000 2.363 50 D HA -0.063 4.574 4.640 -0.006 0.000 0.226 50 D C 0.545 176.864 176.300 0.031 0.000 1.020 50 D CA 0.050 54.067 54.000 0.029 0.000 0.892 50 D CB -0.532 40.291 40.800 0.039 0.000 0.900 50 D HN 0.116 nan 8.370 nan 0.000 0.531 51 L N 1.098 122.341 121.223 0.033 0.000 2.380 51 L HA 0.292 4.628 4.340 -0.006 0.000 0.273 51 L C -0.605 176.305 176.870 0.066 0.000 1.138 51 L CA -0.003 54.868 54.840 0.052 0.000 0.832 51 L CB 1.452 43.530 42.059 0.032 0.000 1.124 51 L HN -0.181 nan 8.230 nan 0.000 0.454 52 S N 4.942 120.691 115.700 0.082 0.000 2.561 52 S HA 0.727 5.193 4.470 -0.006 0.000 0.303 52 S C -1.320 173.354 174.600 0.124 0.000 1.110 52 S CA -0.394 57.821 58.200 0.024 0.000 1.034 52 S CB 1.093 64.297 63.200 0.007 0.000 1.010 52 S HN 0.600 nan 8.310 nan 0.000 0.482 53 Y N -0.119 120.210 120.300 0.050 0.000 2.655 53 Y HA 0.743 5.290 4.550 -0.005 0.000 0.336 53 Y C -0.878 175.120 175.900 0.163 0.000 1.154 53 Y CA -1.580 56.560 58.100 0.067 0.000 1.055 53 Y CB 1.000 39.469 38.460 0.016 0.000 1.295 53 Y HN 0.401 nan 8.280 nan 0.000 0.465 54 R N 2.322 123.009 120.500 0.312 0.000 2.393 54 R HA 0.501 4.838 4.340 -0.006 0.000 0.310 54 R C -1.404 175.129 176.300 0.389 0.000 0.968 54 R CA -0.496 55.736 56.100 0.220 0.000 0.867 54 R CB 1.247 31.593 30.300 0.075 0.000 1.124 54 R HN 0.888 nan 8.270 nan 0.000 0.450 55 W N 0.284 121.604 121.300 0.033 0.000 2.926 55 W HA 0.455 5.112 4.660 -0.005 0.000 0.361 55 W C -1.017 175.503 176.519 0.002 0.000 1.195 55 W CA -0.754 56.623 57.345 0.052 0.000 1.177 55 W CB 0.842 30.392 29.460 0.151 0.000 1.453 55 W HN 0.585 nan 8.180 nan 0.000 0.571 56 S N -0.469 115.160 115.700 -0.120 0.000 6.814 56 S HA -0.126 4.341 4.470 -0.006 0.000 0.074 56 S C 1.539 176.077 174.600 -0.103 0.000 1.323 56 S CA 1.551 59.484 58.200 -0.444 0.000 1.268 56 S CB -1.117 61.849 63.200 -0.390 0.000 1.647 56 S HN 1.177 nan 8.310 nan 0.000 0.540 57 C N 3.890 123.177 119.300 -0.022 0.000 2.413 57 C HA 0.315 4.772 4.460 -0.006 0.000 0.276 57 C C 1.880 176.922 174.990 0.088 0.000 1.248 57 C CA 1.767 60.797 59.018 0.019 0.000 1.742 57 C CB -1.746 26.002 27.740 0.012 0.000 2.017 57 C HN 0.858 nan 8.230 nan 0.000 0.481 58 R N -0.236 120.355 120.500 0.151 0.000 3.884 58 R HA -0.228 4.109 4.340 -0.006 0.000 0.464 58 R C 0.921 177.283 176.300 0.104 0.000 0.963 58 R CA 1.791 57.988 56.100 0.162 0.000 1.408 58 R CB -2.146 28.264 30.300 0.184 0.000 2.054 58 R HN 0.854 nan 8.270 nan 0.000 0.522 59 M N -2.289 117.361 119.600 0.084 0.000 2.596 59 M HA 0.557 5.034 4.480 -0.006 0.000 0.364 59 M C 0.490 176.829 176.300 0.065 0.000 1.158 59 M CA 0.523 55.868 55.300 0.074 0.000 0.940 59 M CB 1.381 34.018 32.600 0.061 0.000 1.388 59 M HN 0.154 nan 8.290 nan 0.000 0.522 60 A N 1.309 124.168 122.820 0.065 0.000 2.687 60 A HA -0.195 4.122 4.320 -0.006 0.000 0.299 60 A C 0.619 178.219 177.584 0.027 0.000 1.497 60 A CA 1.372 53.438 52.037 0.049 0.000 0.751 60 A CB -2.208 16.825 19.000 0.056 0.000 1.048 60 A HN 0.799 nan 8.150 nan 0.000 0.464 61 I N -1.540 119.043 120.570 0.022 0.000 4.456 61 I HA 0.072 4.238 4.170 -0.006 0.000 0.329 61 I C 1.894 178.008 176.117 -0.005 0.000 1.313 61 I CA 1.135 62.440 61.300 0.008 0.000 1.205 61 I CB 0.646 38.653 38.000 0.012 0.000 1.179 61 I HN 0.934 nan 8.210 nan 0.000 0.419 62 C N -0.126 119.168 119.300 -0.010 0.000 2.507 62 C HA 0.605 5.061 4.460 -0.006 0.000 0.280 62 C C 1.992 176.954 174.990 -0.047 0.000 1.345 62 C CA 0.466 59.464 59.018 -0.034 0.000 1.736 62 C CB -0.508 27.202 27.740 -0.049 0.000 2.060 62 C HN 0.687 nan 8.230 nan 0.000 0.498 63 G N 0.925 109.707 108.800 -0.030 0.000 2.159 63 G HA2 -0.250 3.707 3.960 -0.006 0.000 0.227 63 G HA3 -0.250 3.707 3.960 -0.006 0.000 0.227 63 G C 0.910 175.779 174.900 -0.052 0.000 0.986 63 G CA 0.928 46.003 45.100 -0.041 0.000 0.651 63 G HN 1.165 nan 8.290 nan 0.000 0.523 64 S N -1.023 114.656 115.700 -0.036 0.000 2.470 64 S HA 0.041 4.507 4.470 -0.006 0.000 0.225 64 S C 1.922 176.540 174.600 0.029 0.000 1.006 64 S CA 1.231 59.411 58.200 -0.034 0.000 0.934 64 S CB -0.320 62.849 63.200 -0.052 0.000 0.778 64 S HN 0.816 nan 8.310 nan 0.000 0.517 65 C N 3.200 122.539 119.300 0.064 0.000 2.526 65 C HA 0.346 4.803 4.460 -0.006 0.000 0.286 65 C C 1.664 176.690 174.990 0.059 0.000 1.416 65 C CA -1.020 58.052 59.018 0.090 0.000 1.671 65 C CB -2.318 25.474 27.740 0.086 0.000 1.650 65 C HN 0.662 nan 8.230 nan 0.000 0.590 66 G N 2.254 111.080 108.800 0.045 0.000 2.195 66 G HA2 0.345 4.302 3.960 -0.006 0.000 0.264 66 G HA3 0.345 4.302 3.960 -0.006 0.000 0.264 66 G C -0.293 174.650 174.900 0.071 0.000 1.148 66 G CA 0.282 45.418 45.100 0.059 0.000 1.023 66 G HN 0.705 nan 8.290 nan 0.000 0.429 67 M N 1.847 121.484 119.600 0.063 0.000 2.773 67 M HA 0.582 5.059 4.480 -0.006 0.000 0.270 67 M C -1.069 175.257 176.300 0.042 0.000 1.238 67 M CA -1.215 54.116 55.300 0.052 0.000 0.832 67 M CB 1.878 34.488 32.600 0.017 0.000 1.672 67 M HN 0.100 nan 8.290 nan 0.000 0.480 68 M N 2.524 122.144 119.600 0.034 0.000 2.157 68 M HA 0.532 5.009 4.480 -0.006 0.000 0.354 68 M C -1.099 175.193 176.300 -0.015 0.000 1.170 68 M CA -0.616 54.702 55.300 0.030 0.000 1.060 68 M CB 1.206 33.831 32.600 0.042 0.000 1.615 68 M HN 0.600 nan 8.290 nan 0.000 0.460 69 V N 4.975 124.879 119.914 -0.017 0.000 2.350 69 V HA 0.295 4.412 4.120 -0.006 0.000 0.285 69 V C 0.061 176.148 176.094 -0.011 0.000 1.014 69 V CA -0.707 61.541 62.300 -0.087 0.000 0.831 69 V CB 1.141 32.854 31.823 -0.183 0.000 1.000 69 V HN 0.952 nan 8.190 nan 0.000 0.433 70 N N 4.604 123.296 118.700 -0.014 0.000 2.725 70 N HA -0.195 4.542 4.740 -0.006 0.000 0.251 70 N C 0.477 176.029 175.510 0.069 0.000 1.031 70 N CA 1.022 54.101 53.050 0.048 0.000 0.720 70 N CB -1.132 37.427 38.487 0.121 0.000 0.930 70 N HN 0.841 nan 8.380 nan 0.000 0.543 71 N N -2.836 115.897 118.700 0.055 0.000 2.776 71 N HA -0.177 4.559 4.740 -0.006 0.000 0.250 71 N C -1.162 174.415 175.510 0.112 0.000 1.112 71 N CA 1.174 54.266 53.050 0.071 0.000 0.733 71 N CB -0.969 37.553 38.487 0.058 0.000 1.097 71 N HN 0.311 nan 8.380 nan 0.000 0.558 72 V N 0.474 120.457 119.914 0.116 0.000 2.577 72 V HA 0.410 4.527 4.120 -0.006 0.000 0.303 72 V C -2.215 173.941 176.094 0.103 0.000 1.042 72 V CA -1.510 60.880 62.300 0.150 0.000 0.872 72 V CB 2.485 34.407 31.823 0.165 0.000 0.998 72 V HN -0.177 nan 8.190 nan 0.000 0.423 73 P HA 0.268 nan 4.420 nan 0.000 0.267 73 P C -0.700 176.628 177.300 0.046 0.000 1.209 73 P CA 0.170 63.306 63.100 0.060 0.000 0.763 73 P CB 0.379 32.098 31.700 0.031 0.000 0.816 74 K N 2.392 122.822 120.400 0.049 0.000 2.509 74 K HA 0.484 4.800 4.320 -0.006 0.000 0.266 74 K C -0.726 175.899 176.600 0.042 0.000 0.987 74 K CA -1.022 55.294 56.287 0.049 0.000 0.868 74 K CB 2.011 34.547 32.500 0.059 0.000 1.421 74 K HN 0.280 nan 8.250 nan 0.000 0.444 75 L N 1.671 122.922 121.223 0.047 0.000 2.292 75 L HA 0.216 4.552 4.340 -0.006 0.000 0.284 75 L C 1.347 178.239 176.870 0.036 0.000 1.065 75 L CA -0.106 54.761 54.840 0.045 0.000 0.806 75 L CB 1.440 43.529 42.059 0.050 0.000 1.175 75 L HN 0.915 nan 8.230 nan 0.000 0.431 76 A N 2.206 125.035 122.820 0.015 0.000 2.019 76 A HA -0.176 4.140 4.320 -0.006 0.000 0.219 76 A C 1.911 179.463 177.584 -0.053 0.000 1.164 76 A CA 1.747 53.761 52.037 -0.038 0.000 0.644 76 A CB -0.735 18.236 19.000 -0.049 0.000 0.805 76 A HN 0.960 nan 8.150 nan 0.000 0.449 77 C N -3.140 116.161 119.300 0.001 0.000 2.791 77 C HA 0.539 4.995 4.460 -0.006 0.000 0.270 77 C C 1.580 176.598 174.990 0.047 0.000 1.257 77 C CA 0.420 59.430 59.018 -0.013 0.000 1.699 77 C CB -0.809 26.959 27.740 0.048 0.000 1.904 77 C HN 0.386 nan 8.230 nan 0.000 0.603 78 K N 1.128 121.601 120.400 0.122 0.000 2.402 78 K HA 0.231 4.548 4.320 -0.006 0.000 0.204 78 K C 0.058 176.891 176.600 0.389 0.000 1.056 78 K CA 0.299 56.758 56.287 0.287 0.000 1.069 78 K CB 0.141 32.746 32.500 0.175 0.000 0.888 78 K HN 0.400 nan 8.250 nan 0.000 0.546 79 T N 1.092 115.786 114.554 0.233 0.000 2.767 79 T HA 0.410 4.756 4.350 -0.006 0.000 0.288 79 T C -0.920 173.919 174.700 0.232 0.000 0.963 79 T CA -0.165 62.097 62.100 0.269 0.000 1.019 79 T CB 0.425 69.340 68.868 0.080 0.000 0.923 79 T HN -0.114 nan 8.240 nan 0.000 0.468 80 F N 2.220 122.256 119.950 0.143 0.000 2.482 80 F HA 0.431 4.954 4.527 -0.006 0.000 0.331 80 F C 1.165 177.044 175.800 0.133 0.000 1.115 80 F CA -1.380 56.677 58.000 0.094 0.000 0.955 80 F CB 1.231 40.270 39.000 0.065 0.000 1.136 80 F HN 0.402 nan 8.300 nan 0.000 0.452 81 L N 2.486 123.775 121.223 0.109 0.000 2.046 81 L HA -0.204 4.132 4.340 -0.006 0.000 0.208 81 L C 2.390 179.197 176.870 -0.104 0.000 1.077 81 L CA 1.436 56.238 54.840 -0.063 0.000 0.747 81 L CB -0.402 41.459 42.059 -0.331 0.000 0.896 81 L HN 0.662 nan 8.230 nan 0.000 0.432 82 R N -0.245 120.273 120.500 0.030 0.000 2.185 82 R HA -0.189 4.148 4.340 -0.006 0.000 0.247 82 R C 1.260 177.575 176.300 0.025 0.000 1.159 82 R CA 1.773 57.929 56.100 0.093 0.000 0.988 82 R CB -0.683 29.733 30.300 0.193 0.000 0.871 82 R HN 0.330 nan 8.270 nan 0.000 0.458 83 D N -0.282 120.119 120.400 0.002 0.000 2.347 83 D HA -0.056 4.581 4.640 -0.006 0.000 0.213 83 D C 0.017 176.051 176.300 -0.442 0.000 0.985 83 D CA 0.910 54.778 54.000 -0.219 0.000 0.879 83 D CB 0.187 40.808 40.800 -0.299 0.000 0.919 83 D HN 0.401 nan 8.370 nan 0.000 0.526 84 Y N 0.189 120.458 120.300 -0.052 0.000 2.669 84 Y HA 0.093 4.640 4.550 -0.006 0.000 0.302 84 Y C 1.806 177.661 175.900 -0.074 0.000 1.000 84 Y CA -0.395 57.670 58.100 -0.057 0.000 1.222 84 Y CB 0.095 38.516 38.460 -0.065 0.000 1.209 84 Y HN -0.141 nan 8.280 nan 0.000 0.571 85 T N -3.831 110.738 114.554 0.025 0.000 2.788 85 T HA -0.181 4.165 4.350 -0.006 0.000 0.268 85 T C 1.380 176.113 174.700 0.055 0.000 1.044 85 T CA 1.693 63.816 62.100 0.038 0.000 1.139 85 T CB 0.040 68.944 68.868 0.060 0.000 0.867 85 T HN 0.213 nan 8.240 nan 0.000 0.454 86 D N 1.997 122.427 120.400 0.051 0.000 2.219 86 D HA 0.238 4.874 4.640 -0.006 0.000 0.205 86 D C 1.197 177.540 176.300 0.071 0.000 0.970 86 D CA 1.397 55.429 54.000 0.054 0.000 0.851 86 D CB -0.160 40.665 40.800 0.042 0.000 0.943 86 D HN 0.737 nan 8.370 nan 0.000 0.488 87 G N -0.296 108.562 108.800 0.096 0.000 2.350 87 G HA2 0.305 4.262 3.960 -0.006 0.000 0.305 87 G HA3 0.305 4.262 3.960 -0.006 0.000 0.305 87 G C -1.634 173.341 174.900 0.125 0.000 1.479 87 G CA -0.578 44.583 45.100 0.101 0.000 0.949 87 G HN 0.038 nan 8.290 nan 0.000 0.651 88 M N 0.839 120.481 119.600 0.070 0.000 2.294 88 M HA 0.633 5.109 4.480 -0.006 0.000 0.280 88 M C -1.806 174.463 176.300 -0.050 0.000 1.085 88 M CA -0.786 54.498 55.300 -0.026 0.000 0.969 88 M CB 1.892 34.413 32.600 -0.132 0.000 1.770 88 M HN 0.579 nan 8.290 nan 0.000 0.485 89 K N 4.014 124.368 120.400 -0.076 0.000 2.397 89 K HA 0.732 5.049 4.320 -0.006 0.000 0.253 89 K C -1.872 174.662 176.600 -0.109 0.000 0.932 89 K CA -0.658 55.583 56.287 -0.076 0.000 0.795 89 K CB 2.087 34.570 32.500 -0.028 0.000 1.159 89 K HN 0.569 nan 8.250 nan 0.000 0.424 90 V N 4.403 124.246 119.914 -0.119 0.000 2.305 90 V HA 0.247 4.364 4.120 -0.006 0.000 0.275 90 V C -0.673 175.371 176.094 -0.084 0.000 1.020 90 V CA -0.844 61.387 62.300 -0.116 0.000 0.811 90 V CB 0.839 32.572 31.823 -0.149 0.000 1.031 90 V HN 0.809 nan 8.190 nan 0.000 0.439 91 E N 2.529 122.697 120.200 -0.053 0.000 2.254 91 E HA 0.792 5.138 4.350 -0.006 0.000 0.261 91 E C 0.300 176.897 176.600 -0.005 0.000 1.051 91 E CA -0.752 55.630 56.400 -0.030 0.000 0.902 91 E CB 1.299 30.989 29.700 -0.017 0.000 1.168 91 E HN 0.689 nan 8.360 nan 0.000 0.423 92 A N 1.119 123.948 122.820 0.014 0.000 2.386 92 A HA 0.128 4.444 4.320 -0.006 0.000 0.246 92 A C -0.127 177.506 177.584 0.081 0.000 1.089 92 A CA -0.487 51.579 52.037 0.048 0.000 0.790 92 A CB 0.068 19.102 19.000 0.058 0.000 1.042 92 A HN 0.502 nan 8.150 nan 0.000 0.497 93 L N 0.950 122.249 121.223 0.127 0.000 2.615 93 L HA 0.266 4.603 4.340 -0.006 0.000 0.284 93 L C 0.911 177.913 176.870 0.220 0.000 1.237 93 L CA 1.107 56.065 54.840 0.196 0.000 0.905 93 L CB -0.443 41.788 42.059 0.287 0.000 1.149 93 L HN 0.851 nan 8.230 nan 0.000 0.499 94 A N 4.259 127.170 122.820 0.152 0.000 2.313 94 A HA 0.398 4.714 4.320 -0.006 0.000 0.261 94 A C 0.976 178.558 177.584 -0.003 0.000 1.090 94 A CA 0.129 52.215 52.037 0.082 0.000 0.807 94 A CB 0.080 19.118 19.000 0.065 0.000 1.055 94 A HN 0.947 nan 8.150 nan 0.000 0.492 95 N N -2.129 116.542 118.700 -0.049 0.000 2.863 95 N HA -0.159 4.577 4.740 -0.006 0.000 0.245 95 N C -0.916 174.426 175.510 -0.279 0.000 1.001 95 N CA 1.752 54.705 53.050 -0.162 0.000 0.901 95 N CB -1.576 36.868 38.487 -0.072 0.000 1.124 95 N HN 0.489 nan 8.380 nan 0.000 0.582 96 F N 1.019 121.064 119.950 0.158 0.000 2.532 96 F HA 0.479 5.003 4.527 -0.005 0.000 0.321 96 F C -1.760 174.071 175.800 0.051 0.000 1.089 96 F CA -2.388 55.691 58.000 0.131 0.000 0.926 96 F CB 1.028 40.114 39.000 0.143 0.000 1.168 96 F HN -0.267 nan 8.300 nan 0.000 0.459 97 P HA 0.099 nan 4.420 nan 0.000 0.264 97 P C -0.338 177.013 177.300 0.085 0.000 1.193 97 P CA 0.321 63.483 63.100 0.104 0.000 0.763 97 P CB 0.539 32.295 31.700 0.092 0.000 0.810 98 I N 3.594 124.163 120.570 -0.002 0.000 2.322 98 I HA 0.031 4.198 4.170 -0.006 0.000 0.292 98 I C 1.693 177.818 176.117 0.015 0.000 1.060 98 I CA -0.164 61.125 61.300 -0.019 0.000 1.309 98 I CB 0.539 38.463 38.000 -0.126 0.000 1.415 98 I HN 0.303 nan 8.210 nan 0.000 0.492 99 E N 4.778 125.030 120.200 0.086 0.000 2.033 99 E HA -0.051 4.295 4.350 -0.006 0.000 0.189 99 E C 0.641 177.382 176.600 0.234 0.000 0.979 99 E CA 0.936 57.417 56.400 0.134 0.000 0.802 99 E CB 0.161 29.910 29.700 0.080 0.000 0.763 99 E HN 0.485 nan 8.360 nan 0.000 0.449 100 R N 0.322 120.941 120.500 0.198 0.000 2.563 100 R HA 0.120 4.456 4.340 -0.006 0.000 0.262 100 R C -0.655 175.737 176.300 0.153 0.000 1.128 100 R CA 0.166 56.385 56.100 0.198 0.000 0.969 100 R CB 0.652 31.008 30.300 0.094 0.000 1.251 100 R HN -0.173 nan 8.270 nan 0.000 0.442 101 D N 2.180 122.678 120.400 0.164 0.000 4.056 101 D HA -0.324 4.313 4.640 -0.006 0.000 0.169 101 D C 0.571 176.924 176.300 0.089 0.000 0.744 101 D CA 2.690 56.753 54.000 0.105 0.000 1.006 101 D CB -0.545 40.302 40.800 0.078 0.000 0.448 101 D HN 0.570 nan 8.370 nan 0.000 0.412 102 L N 0.318 121.593 121.223 0.087 0.000 2.741 102 L HA 0.258 4.594 4.340 -0.006 0.000 0.237 102 L C -0.124 176.797 176.870 0.085 0.000 1.178 102 L CA -0.230 54.658 54.840 0.079 0.000 0.973 102 L CB 0.573 42.682 42.059 0.083 0.000 1.255 102 L HN -0.044 nan 8.230 nan 0.000 0.498 103 V N 1.030 120.991 119.914 0.078 0.000 2.394 103 V HA 0.353 4.469 4.120 -0.006 0.000 0.282 103 V C 0.242 176.364 176.094 0.046 0.000 1.031 103 V CA -0.727 61.604 62.300 0.051 0.000 0.881 103 V CB 1.753 33.599 31.823 0.038 0.000 0.982 103 V HN 0.035 nan 8.190 nan 0.000 0.451 104 V N 0.776 120.700 119.914 0.017 0.000 3.019 104 V HA 0.630 4.747 4.120 -0.006 0.000 0.317 104 V C -0.198 175.872 176.094 -0.041 0.000 1.094 104 V CA -0.952 61.364 62.300 0.027 0.000 1.000 104 V CB 1.988 33.869 31.823 0.097 0.000 1.060 104 V HN 0.710 nan 8.190 nan 0.000 0.443 105 D N 2.429 122.831 120.400 0.004 0.000 2.358 105 D HA 0.214 4.850 4.640 -0.006 0.000 0.258 105 D C 0.461 176.665 176.300 -0.160 0.000 1.223 105 D CA -0.040 53.946 54.000 -0.022 0.000 0.886 105 D CB 1.314 42.152 40.800 0.064 0.000 1.120 105 D HN 0.555 nan 8.370 nan 0.000 0.482 106 M N 2.659 122.126 119.600 -0.221 0.000 2.371 106 M HA -0.016 4.461 4.480 -0.006 0.000 0.246 106 M C 1.604 177.826 176.300 -0.130 0.000 1.103 106 M CA 0.091 55.175 55.300 -0.360 0.000 1.010 106 M CB -0.177 32.189 32.600 -0.390 0.000 1.457 106 M HN 0.287 nan 8.290 nan 0.000 0.486 107 T N -0.254 114.286 114.554 -0.024 0.000 2.624 107 T HA -0.250 4.096 4.350 -0.006 0.000 0.268 107 T C 1.687 176.448 174.700 0.101 0.000 1.041 107 T CA 2.248 64.368 62.100 0.033 0.000 1.159 107 T CB -0.523 68.378 68.868 0.054 0.000 0.863 107 T HN 0.492 nan 8.240 nan 0.000 0.434 108 H N 0.129 119.273 119.070 0.125 0.000 2.319 108 H HA -0.104 4.449 4.556 -0.006 0.000 0.297 108 H C 1.931 177.347 175.328 0.147 0.000 1.097 108 H CA 1.979 58.141 56.048 0.190 0.000 1.285 108 H CB -0.506 29.469 29.762 0.356 0.000 1.368 108 H HN 0.441 nan 8.280 nan 0.000 0.495 109 F N 0.416 120.376 119.950 0.018 0.000 2.025 109 F HA -0.283 4.240 4.527 -0.006 0.000 0.297 109 F C 2.125 177.806 175.800 -0.199 0.000 1.132 109 F CA 1.408 59.266 58.000 -0.237 0.000 1.191 109 F CB -0.181 38.562 39.000 -0.428 0.000 0.963 109 F HN 0.145 nan 8.300 nan 0.000 0.481 110 I N 0.906 121.614 120.570 0.230 0.000 2.145 110 I HA -0.349 3.818 4.170 -0.006 0.000 0.244 110 I C 2.279 178.424 176.117 0.046 0.000 1.075 110 I CA 1.811 63.168 61.300 0.096 0.000 1.332 110 I CB -1.681 36.308 38.000 -0.019 0.000 1.033 110 I HN 0.394 nan 8.210 nan 0.000 0.410 111 E N 0.592 120.783 120.200 -0.015 0.000 2.058 111 E HA -0.169 4.177 4.350 -0.006 0.000 0.194 111 E C 2.340 178.878 176.600 -0.103 0.000 0.997 111 E CA 1.736 58.096 56.400 -0.068 0.000 0.801 111 E CB -0.065 29.573 29.700 -0.103 0.000 0.746 111 E HN 0.432 nan 8.360 nan 0.000 0.450 112 S N 1.743 117.333 115.700 -0.184 0.000 2.354 112 S HA -0.167 4.299 4.470 -0.006 0.000 0.219 112 S C 1.926 176.476 174.600 -0.085 0.000 1.035 112 S CA 0.943 59.037 58.200 -0.177 0.000 1.037 112 S CB -0.553 62.507 63.200 -0.234 0.000 0.956 112 S HN 0.299 nan 8.310 nan 0.000 0.428 113 L N 2.051 123.254 121.223 -0.033 0.000 2.064 113 L HA -0.255 4.081 4.340 -0.006 0.000 0.216 113 L C 1.965 178.850 176.870 0.025 0.000 1.077 113 L CA 2.127 56.995 54.840 0.048 0.000 0.766 113 L CB -1.181 41.010 42.059 0.220 0.000 0.890 113 L HN 0.426 nan 8.230 nan 0.000 0.435 114 E N -0.129 120.082 120.200 0.019 0.000 2.072 114 E HA -0.145 4.202 4.350 -0.006 0.000 0.191 114 E C 2.216 178.817 176.600 0.001 0.000 0.985 114 E CA 1.176 57.587 56.400 0.019 0.000 0.801 114 E CB -0.167 29.541 29.700 0.014 0.000 0.750 114 E HN 0.701 nan 8.360 nan 0.000 0.452 115 A N 1.459 124.265 122.820 -0.022 0.000 2.070 115 A HA -0.154 4.162 4.320 -0.006 0.000 0.220 115 A C 2.063 179.622 177.584 -0.042 0.000 1.159 115 A CA 1.077 53.098 52.037 -0.027 0.000 0.656 115 A CB -0.745 18.235 19.000 -0.035 0.000 0.800 115 A HN 0.361 nan 8.150 nan 0.000 0.453 116 I N -4.716 115.818 120.570 -0.060 0.000 3.806 116 I HA 0.195 4.361 4.170 -0.006 0.000 0.321 116 I C -0.156 175.853 176.117 -0.181 0.000 1.315 116 I CA -0.341 60.905 61.300 -0.090 0.000 1.148 116 I CB -0.121 37.837 38.000 -0.069 0.000 1.028 116 I HN -0.082 nan 8.210 nan 0.000 0.415 117 K N 0.439 120.711 120.400 -0.213 0.000 3.419 117 K HA -0.134 4.183 4.320 -0.006 0.000 0.272 117 K C -2.121 173.938 176.600 -0.902 0.000 0.973 117 K CA 0.340 56.314 56.287 -0.523 0.000 0.749 117 K CB -1.585 30.611 32.500 -0.506 0.000 1.403 117 K HN 0.378 nan 8.250 nan 0.000 0.456 118 P HA 0.120 nan 4.420 nan 0.000 0.231 118 P C -1.004 175.616 177.300 -1.133 0.000 1.811 118 P CA 0.061 62.681 63.100 -0.801 0.000 1.051 118 P CB -0.564 30.992 31.700 -0.240 0.000 1.951 119 Y N -0.460 119.154 120.300 -1.143 0.000 2.592 119 Y HA 0.410 4.957 4.550 -0.005 0.000 0.334 119 Y C -0.200 175.483 175.900 -0.360 0.000 1.136 119 Y CA -2.120 55.547 58.100 -0.721 0.000 1.042 119 Y CB 0.360 38.643 38.460 -0.294 0.000 1.325 119 Y HN -0.221 nan 8.280 nan 0.000 0.457 120 I N 3.681 124.338 120.570 0.146 0.000 2.821 120 I HA 0.002 4.169 4.170 -0.006 0.000 0.294 120 I C 0.101 176.275 176.117 0.095 0.000 1.210 120 I CA 0.410 61.783 61.300 0.122 0.000 1.430 120 I CB -0.668 37.395 38.000 0.104 0.000 1.356 120 I HN 0.575 nan 8.210 nan 0.000 0.563 121 I N 4.087 124.669 120.570 0.021 0.000 2.569 121 I HA 0.423 4.589 4.170 -0.006 0.000 0.296 121 I C 1.053 177.199 176.117 0.048 0.000 1.028 121 I CA -0.459 60.868 61.300 0.045 0.000 1.082 121 I CB 1.914 39.906 38.000 -0.012 0.000 1.264 121 I HN 0.757 nan 8.210 nan 0.000 0.429 122 G N 3.581 112.429 108.800 0.080 0.000 2.189 122 G HA2 -0.292 3.665 3.960 -0.006 0.000 0.267 122 G HA3 -0.292 3.665 3.960 -0.006 0.000 0.267 122 G C 0.326 175.329 174.900 0.171 0.000 0.975 122 G CA -0.025 45.146 45.100 0.119 0.000 0.644 122 G HN 0.632 nan 8.290 nan 0.000 0.537 123 N N 0.950 119.711 118.700 0.102 0.000 2.405 123 N HA 0.362 5.099 4.740 -0.006 0.000 0.260 123 N C 1.446 177.004 175.510 0.080 0.000 1.152 123 N CA 0.592 53.700 53.050 0.096 0.000 0.948 123 N CB 0.880 39.359 38.487 -0.014 0.000 1.111 123 N HN 0.375 nan 8.380 nan 0.000 0.485 124 S N 2.269 118.023 115.700 0.091 0.000 2.605 124 S HA 0.116 4.583 4.470 -0.006 0.000 0.217 124 S C 0.949 175.575 174.600 0.044 0.000 0.958 124 S CA -0.331 57.904 58.200 0.058 0.000 0.919 124 S CB 0.437 63.668 63.200 0.052 0.000 0.780 124 S HN 0.511 nan 8.310 nan 0.000 0.507 125 R N 2.054 122.582 120.500 0.047 0.000 2.738 125 R HA 0.307 4.643 4.340 -0.006 0.000 0.268 125 R C -0.218 176.097 176.300 0.025 0.000 1.062 125 R CA 0.665 56.786 56.100 0.035 0.000 1.158 125 R CB 0.342 30.663 30.300 0.036 0.000 1.046 125 R HN 0.429 nan 8.270 nan 0.000 0.493 126 T N -1.122 113.445 114.554 0.020 0.000 2.906 126 T HA 0.461 4.808 4.350 -0.006 0.000 0.295 126 T C 0.739 175.447 174.700 0.013 0.000 1.075 126 T CA -0.440 61.669 62.100 0.015 0.000 1.005 126 T CB 1.822 70.698 68.868 0.013 0.000 1.136 126 T HN 0.559 nan 8.240 nan 0.000 0.498 127 A N 1.257 124.083 122.820 0.011 0.000 1.972 127 A HA -0.094 4.223 4.320 -0.006 0.000 0.219 127 A C 1.928 179.518 177.584 0.009 0.000 1.169 127 A CA 1.931 53.974 52.037 0.010 0.000 0.635 127 A CB -1.010 17.994 19.000 0.007 0.000 0.810 127 A HN 0.975 nan 8.150 nan 0.000 0.446 128 D N -0.317 120.088 120.400 0.008 0.000 2.310 128 D HA -0.179 4.457 4.640 -0.006 0.000 0.212 128 D C 1.622 177.927 176.300 0.009 0.000 0.965 128 D CA 1.185 55.189 54.000 0.007 0.000 0.879 128 D CB -0.671 40.133 40.800 0.006 0.000 0.921 128 D HN 0.640 nan 8.370 nan 0.000 0.510 129 Q N 0.166 119.972 119.800 0.011 0.000 2.311 129 Q HA 0.264 4.601 4.340 -0.006 0.000 0.203 129 Q C 0.847 176.855 176.000 0.013 0.000 0.954 129 Q CA 0.742 56.553 55.803 0.012 0.000 0.885 129 Q CB 0.275 29.022 28.738 0.015 0.000 0.963 129 Q HN 0.447 nan 8.270 nan 0.000 0.471 130 G N 1.053 109.860 108.800 0.012 0.000 2.570 130 G HA2 -0.184 3.772 3.960 -0.006 0.000 0.686 130 G HA3 -0.184 3.772 3.960 -0.006 0.000 0.686 130 G C -0.162 174.747 174.900 0.015 0.000 1.257 130 G CA -0.542 44.566 45.100 0.013 0.000 0.846 130 G HN 0.163 nan 8.290 nan 0.000 0.627 131 T N -0.397 114.166 114.554 0.015 0.000 2.856 131 T HA 0.388 4.735 4.350 -0.006 0.000 0.306 131 T C 0.889 175.600 174.700 0.019 0.000 1.062 131 T CA 0.237 62.348 62.100 0.017 0.000 1.083 131 T CB 0.493 69.371 68.868 0.017 0.000 0.984 131 T HN 0.729 nan 8.240 nan 0.000 0.542 132 N N 0.904 119.616 118.700 0.020 0.000 2.381 132 N HA 0.099 4.836 4.740 -0.006 0.000 0.241 132 N C -0.200 175.325 175.510 0.024 0.000 1.279 132 N CA -0.427 52.636 53.050 0.022 0.000 0.896 132 N CB 0.336 38.833 38.487 0.017 0.000 1.118 132 N HN 0.482 nan 8.380 nan 0.000 0.438 133 I N 1.359 121.944 120.570 0.027 0.000 2.331 133 I HA 0.169 4.336 4.170 -0.006 0.000 0.292 133 I C 0.268 176.404 176.117 0.031 0.000 0.998 133 I CA 0.158 61.473 61.300 0.026 0.000 1.267 133 I CB 0.739 38.753 38.000 0.024 0.000 1.386 133 I HN 0.537 nan 8.210 nan 0.000 0.476 134 Q N 4.821 124.640 119.800 0.032 0.000 2.263 134 Q HA 0.366 4.703 4.340 -0.006 0.000 0.266 134 Q C -0.629 175.390 176.000 0.031 0.000 1.002 134 Q CA -0.563 55.266 55.803 0.043 0.000 0.790 134 Q CB 2.063 30.840 28.738 0.064 0.000 1.272 134 Q HN 0.821 nan 8.270 nan 0.000 0.435 135 T N 0.982 115.552 114.554 0.026 0.000 2.868 135 T HA 0.297 4.644 4.350 -0.006 0.000 0.292 135 T C -1.880 172.816 174.700 -0.006 0.000 1.028 135 T CA -1.278 60.827 62.100 0.009 0.000 1.059 135 T CB 0.699 69.572 68.868 0.008 0.000 0.991 135 T HN 0.406 nan 8.240 nan 0.000 0.531 136 P HA -0.134 nan 4.420 nan 0.000 0.217 136 P C 1.641 178.904 177.300 -0.061 0.000 1.151 136 P CA 1.719 64.783 63.100 -0.061 0.000 0.849 136 P CB -0.330 31.334 31.700 -0.060 0.000 0.787 137 A N -0.717 122.085 122.820 -0.031 0.000 1.930 137 A HA -0.234 4.082 4.320 -0.006 0.000 0.217 137 A C 2.227 179.811 177.584 -0.000 0.000 1.175 137 A CA 1.484 53.510 52.037 -0.018 0.000 0.627 137 A CB -1.164 17.834 19.000 -0.004 0.000 0.815 137 A HN 0.210 nan 8.150 nan 0.000 0.443 138 Q N -1.403 118.408 119.800 0.018 0.000 2.230 138 Q HA 0.042 4.379 4.340 -0.006 0.000 0.202 138 Q C 2.081 178.136 176.000 0.091 0.000 0.963 138 Q CA 1.037 56.876 55.803 0.061 0.000 0.866 138 Q CB -0.110 28.671 28.738 0.072 0.000 0.931 138 Q HN 0.699 nan 8.270 nan 0.000 0.452 139 M N -0.596 119.004 119.600 0.001 0.000 2.193 139 M HA -0.069 4.407 4.480 -0.006 0.000 0.265 139 M C 2.213 178.322 176.300 -0.319 0.000 1.071 139 M CA 0.999 56.196 55.300 -0.171 0.000 1.140 139 M CB -0.091 32.394 32.600 -0.191 0.000 1.369 139 M HN 0.235 nan 8.290 nan 0.000 0.423 140 A N 0.371 123.093 122.820 -0.163 0.000 1.997 140 A HA -0.262 4.055 4.320 -0.006 0.000 0.221 140 A C 1.967 179.522 177.584 -0.049 0.000 1.172 140 A CA 2.047 54.016 52.037 -0.113 0.000 0.645 140 A CB -0.595 18.364 19.000 -0.069 0.000 0.813 140 A HN 0.340 nan 8.150 nan 0.000 0.454 141 K N -0.910 119.495 120.400 0.008 0.000 2.032 141 K HA -0.192 4.124 4.320 -0.006 0.000 0.209 141 K C 1.576 178.303 176.600 0.211 0.000 1.048 141 K CA 2.340 58.699 56.287 0.119 0.000 0.927 141 K CB -0.425 32.169 32.500 0.157 0.000 0.712 141 K HN 0.839 nan 8.250 nan 0.000 0.441 142 Y N -3.499 116.872 120.300 0.118 0.000 2.444 142 Y HA 0.248 4.795 4.550 -0.006 0.000 0.252 142 Y C 2.014 177.994 175.900 0.133 0.000 1.091 142 Y CA 0.116 58.320 58.100 0.174 0.000 1.276 142 Y CB -0.764 37.705 38.460 0.015 0.000 1.170 142 Y HN 0.156 nan 8.280 nan 0.000 0.517 143 H N 1.769 120.414 119.070 -0.709 0.000 2.292 143 H HA -0.287 4.266 4.556 -0.006 0.000 0.292 143 H C 1.822 177.004 175.328 -0.244 0.000 1.100 143 H CA 2.574 58.277 56.048 -0.575 0.000 1.238 143 H CB -0.236 29.230 29.762 -0.492 0.000 1.355 143 H HN 0.622 nan 8.280 nan 0.000 0.484 144 Q N -0.227 119.195 119.800 -0.631 0.000 2.124 144 Q HA -0.129 4.207 4.340 -0.006 0.000 0.202 144 Q C 1.998 177.727 176.000 -0.451 0.000 0.977 144 Q CA 1.483 56.883 55.803 -0.672 0.000 0.850 144 Q CB -0.113 28.265 28.738 -0.600 0.000 0.901 144 Q HN 0.461 nan 8.270 nan 0.000 0.429 145 F N 0.285 120.188 119.950 -0.078 0.000 2.661 145 F HA -0.041 4.482 4.527 -0.006 0.000 0.298 145 F C 2.507 178.313 175.800 0.010 0.000 1.137 145 F CA 1.009 59.014 58.000 0.010 0.000 1.454 145 F CB -0.197 38.858 39.000 0.091 0.000 1.103 145 F HN 0.136 nan 8.300 nan 0.000 0.577 146 S N -0.865 114.902 115.700 0.111 0.000 2.562 146 S HA 0.079 4.545 4.470 -0.006 0.000 0.221 146 S C 1.999 176.617 174.600 0.030 0.000 0.975 146 S CA 0.517 58.774 58.200 0.095 0.000 0.918 146 S CB -0.613 62.673 63.200 0.143 0.000 0.772 146 S HN 0.269 nan 8.310 nan 0.000 0.531 147 G N 0.551 109.329 108.800 -0.036 0.000 3.262 147 G HA2 0.151 4.107 3.960 -0.006 0.000 0.228 147 G HA3 0.151 4.107 3.960 -0.006 0.000 0.228 147 G C 0.266 175.169 174.900 0.006 0.000 1.197 147 G CA -0.243 44.833 45.100 -0.039 0.000 0.819 147 G HN 0.575 nan 8.290 nan 0.000 0.531 148 C N 1.513 120.844 119.300 0.051 0.000 2.576 148 C HA 0.427 4.883 4.460 -0.006 0.000 0.401 148 C C 1.863 176.890 174.990 0.062 0.000 1.314 148 C CA -0.885 58.177 59.018 0.073 0.000 1.855 148 C CB -0.899 26.917 27.740 0.126 0.000 2.537 148 C HN 0.547 nan 8.230 nan 0.000 0.578 149 I N 1.997 122.590 120.570 0.039 0.000 3.883 149 I HA 0.342 4.509 4.170 -0.006 0.000 0.326 149 I C 0.595 176.700 176.117 -0.019 0.000 1.283 149 I CA 0.132 61.438 61.300 0.009 0.000 1.161 149 I CB -0.520 37.477 38.000 -0.005 0.000 1.012 149 I HN 0.706 nan 8.210 nan 0.000 0.421 150 N N 0.484 119.196 118.700 0.019 0.000 2.829 150 N HA -0.197 4.539 4.740 -0.006 0.000 0.250 150 N C 1.214 176.604 175.510 -0.200 0.000 1.090 150 N CA 1.133 54.131 53.050 -0.086 0.000 0.781 150 N CB -2.180 36.157 38.487 -0.250 0.000 1.124 150 N HN 0.851 nan 8.380 nan 0.000 0.559 151 C N -2.410 116.869 119.300 -0.036 0.000 2.413 151 C HA 0.282 4.738 4.460 -0.006 0.000 0.277 151 C C 2.238 177.259 174.990 0.052 0.000 1.265 151 C CA 1.009 60.016 59.018 -0.018 0.000 1.752 151 C CB -1.101 26.656 27.740 0.029 0.000 1.998 151 C HN 1.101 nan 8.230 nan 0.000 0.489 152 G N 0.737 109.684 108.800 0.246 0.000 2.176 152 G HA2 -0.270 3.687 3.960 -0.006 0.000 0.253 152 G HA3 -0.270 3.687 3.960 -0.006 0.000 0.253 152 G C 0.643 175.791 174.900 0.415 0.000 0.979 152 G CA 0.478 45.876 45.100 0.496 0.000 0.641 152 G HN 0.598 nan 8.290 nan 0.000 0.530 153 L N 0.357 121.724 121.223 0.239 0.000 2.089 153 L HA -0.279 4.057 4.340 -0.006 0.000 0.213 153 L C 3.322 180.261 176.870 0.115 0.000 1.079 153 L CA 2.465 57.395 54.840 0.149 0.000 0.758 153 L CB -1.317 40.777 42.059 0.059 0.000 0.891 153 L HN 0.700 nan 8.230 nan 0.000 0.433 154 C N -1.541 117.837 119.300 0.130 0.000 2.401 154 C HA -0.227 4.229 4.460 -0.006 0.000 0.276 154 C C 2.521 177.500 174.990 -0.018 0.000 1.233 154 C CA 0.159 59.188 59.018 0.018 0.000 1.753 154 C CB -1.600 26.137 27.740 -0.005 0.000 2.029 154 C HN 0.406 nan 8.230 nan 0.000 0.478 155 Y N 2.124 122.378 120.300 -0.078 0.000 2.200 155 Y HA 0.030 4.577 4.550 -0.005 0.000 0.290 155 Y C 2.841 178.689 175.900 -0.086 0.000 1.137 155 Y CA 1.436 59.396 58.100 -0.233 0.000 1.163 155 Y CB -0.980 37.224 38.460 -0.425 0.000 0.988 155 Y HN 0.301 nan 8.280 nan 0.000 0.518 156 A N -0.306 122.594 122.820 0.133 0.000 1.969 156 A HA -0.043 4.274 4.320 -0.006 0.000 0.218 156 A C 2.363 180.015 177.584 0.113 0.000 1.169 156 A CA 1.617 53.714 52.037 0.100 0.000 0.635 156 A CB -0.985 18.097 19.000 0.136 0.000 0.810 156 A HN 0.383 nan 8.150 nan 0.000 0.445 157 A N -1.361 121.504 122.820 0.075 0.000 1.935 157 A HA 0.054 4.370 4.320 -0.006 0.000 0.214 157 A C 1.470 179.188 177.584 0.223 0.000 1.178 157 A CA 0.861 52.956 52.037 0.096 0.000 0.640 157 A CB -1.025 17.788 19.000 -0.312 0.000 0.825 157 A HN 0.705 nan 8.150 nan 0.000 0.447 158 C N 1.745 121.109 119.300 0.106 0.000 2.627 158 C HA 0.423 4.879 4.460 -0.006 0.000 0.404 158 C C -0.969 174.102 174.990 0.135 0.000 1.340 158 C CA -1.278 57.808 59.018 0.112 0.000 1.758 158 C CB 0.308 28.092 27.740 0.073 0.000 2.501 158 C HN 0.409 nan 8.230 nan 0.000 0.588 159 P HA -0.069 nan 4.420 nan 0.000 0.222 159 P C 1.354 178.665 177.300 0.019 0.000 1.153 159 P CA 1.162 64.290 63.100 0.046 0.000 0.798 159 P CB -0.006 31.701 31.700 0.011 0.000 0.796 160 Q N -1.272 118.526 119.800 -0.003 0.000 2.167 160 Q HA -0.115 4.221 4.340 -0.006 0.000 0.202 160 Q C 1.935 177.958 176.000 0.038 0.000 0.970 160 Q CA 1.111 56.863 55.803 -0.085 0.000 0.855 160 Q CB -1.120 27.434 28.738 -0.306 0.000 0.911 160 Q HN 0.312 nan 8.270 nan 0.000 0.438 161 F N 1.188 121.186 119.950 0.081 0.000 2.259 161 F HA 0.020 4.543 4.527 -0.006 0.000 0.298 161 F C 1.981 177.786 175.800 0.008 0.000 1.088 161 F CA 1.182 59.282 58.000 0.167 0.000 1.358 161 F CB -0.400 38.669 39.000 0.116 0.000 1.040 161 F HN 0.060 nan 8.300 nan 0.000 0.505 162 G N 1.033 109.793 108.800 -0.066 0.000 2.480 162 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.216 162 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.216 162 G C 1.734 176.517 174.900 -0.195 0.000 1.200 162 G CA 1.236 46.234 45.100 -0.170 0.000 0.782 162 G HN 0.411 nan 8.290 nan 0.000 0.554 163 L N 0.058 121.212 121.223 -0.116 0.000 2.131 163 L HA 0.037 4.373 4.340 -0.006 0.000 0.210 163 L C 0.953 177.755 176.870 -0.114 0.000 1.092 163 L CA 0.718 55.499 54.840 -0.100 0.000 0.759 163 L CB -0.193 41.824 42.059 -0.070 0.000 0.903 163 L HN 0.198 nan 8.230 nan 0.000 0.435 164 N N -0.715 117.910 118.700 -0.125 0.000 2.664 164 N HA 0.200 4.936 4.740 -0.006 0.000 0.257 164 N C -2.300 173.104 175.510 -0.176 0.000 1.108 164 N CA -1.939 51.058 53.050 -0.089 0.000 0.822 164 N CB 1.437 39.925 38.487 0.002 0.000 1.199 164 N HN -0.233 nan 8.380 nan 0.000 0.529 165 P HA 0.058 nan 4.420 nan 0.000 0.242 165 P C 0.618 177.754 177.300 -0.274 0.000 1.197 165 P CA 0.637 63.324 63.100 -0.688 0.000 0.765 165 P CB 0.541 31.912 31.700 -0.548 0.000 0.936 166 E N -1.343 118.887 120.200 0.050 0.000 2.447 166 E HA 0.026 4.372 4.350 -0.006 0.000 0.195 166 E C 0.375 177.222 176.600 0.412 0.000 1.028 166 E CA -0.219 56.350 56.400 0.281 0.000 0.876 166 E CB -0.284 29.530 29.700 0.190 0.000 0.885 166 E HN 0.223 nan 8.360 nan 0.000 0.500 167 F N 2.633 122.727 119.950 0.240 0.000 2.590 167 F HA -0.073 4.450 4.527 -0.006 0.000 0.389 167 F C 1.518 177.540 175.800 0.369 0.000 1.049 167 F CA -0.465 57.687 58.000 0.253 0.000 1.199 167 F CB 0.224 39.350 39.000 0.210 0.000 1.058 167 F HN -0.101 nan 8.300 nan 0.000 0.556 168 I N 3.598 124.105 120.570 -0.105 0.000 2.700 168 I HA 0.205 4.371 4.170 -0.006 0.000 0.261 168 I C 1.049 176.815 176.117 -0.586 0.000 1.219 168 I CA 0.671 61.846 61.300 -0.209 0.000 1.463 168 I CB -1.213 36.715 38.000 -0.121 0.000 1.092 168 I HN 0.891 nan 8.210 nan 0.000 0.452 169 G N 1.347 109.167 108.800 -1.633 0.000 2.690 169 G HA2 -0.131 3.825 3.960 -0.006 0.000 0.686 169 G HA3 -0.131 3.825 3.960 -0.006 0.000 0.686 169 G C -2.100 172.168 174.900 -1.053 0.000 1.277 169 G CA -0.340 43.680 45.100 -1.800 0.000 0.799 169 G HN 0.072 nan 8.290 nan 0.000 0.613 170 P HA -0.099 nan 4.420 nan 0.000 0.214 170 P C 2.188 179.344 177.300 -0.240 0.000 1.163 170 P CA 2.914 65.793 63.100 -0.369 0.000 0.883 170 P CB -0.162 31.364 31.700 -0.291 0.000 0.788 171 A N 0.743 123.453 122.820 -0.183 0.000 1.851 171 A HA -0.153 4.163 4.320 -0.006 0.000 0.216 171 A C 2.552 180.123 177.584 -0.022 0.000 1.195 171 A CA 2.830 54.888 52.037 0.034 0.000 0.622 171 A CB -1.727 17.411 19.000 0.230 0.000 0.831 171 A HN 0.234 nan 8.150 nan 0.000 0.444 172 A N -0.493 122.252 122.820 -0.125 0.000 1.933 172 A HA -0.068 4.248 4.320 -0.006 0.000 0.218 172 A C 2.139 179.671 177.584 -0.088 0.000 1.175 172 A CA 1.553 53.526 52.037 -0.107 0.000 0.628 172 A CB -0.599 18.301 19.000 -0.166 0.000 0.814 172 A HN 0.524 nan 8.150 nan 0.000 0.444 173 I N -0.754 119.731 120.570 -0.140 0.000 2.202 173 I HA -0.204 3.963 4.170 -0.006 0.000 0.242 173 I C 2.608 178.686 176.117 -0.065 0.000 1.091 173 I CA 1.650 62.883 61.300 -0.111 0.000 1.368 173 I CB -0.637 37.279 38.000 -0.139 0.000 1.058 173 I HN 0.245 nan 8.210 nan 0.000 0.410 174 T N 1.279 115.800 114.554 -0.055 0.000 2.635 174 T HA -0.209 4.138 4.350 -0.006 0.000 0.267 174 T C 1.876 176.611 174.700 0.059 0.000 1.040 174 T CA 1.407 63.498 62.100 -0.015 0.000 1.156 174 T CB -0.344 68.565 68.868 0.068 0.000 0.863 174 T HN 0.088 nan 8.240 nan 0.000 0.430 175 L N 1.031 122.307 121.223 0.089 0.000 2.079 175 L HA -0.003 4.333 4.340 -0.006 0.000 0.210 175 L C 2.683 179.652 176.870 0.165 0.000 1.081 175 L CA 1.649 56.579 54.840 0.150 0.000 0.752 175 L CB -1.214 40.941 42.059 0.161 0.000 0.896 175 L HN 0.265 nan 8.230 nan 0.000 0.433 176 A N -1.557 121.312 122.820 0.082 0.000 1.877 176 A HA -0.314 4.003 4.320 -0.006 0.000 0.216 176 A C 2.292 179.922 177.584 0.078 0.000 1.186 176 A CA 1.869 53.941 52.037 0.057 0.000 0.620 176 A CB -0.953 18.047 19.000 0.000 0.000 0.822 176 A HN 0.586 nan 8.150 nan 0.000 0.443 177 H N -0.157 118.869 119.070 -0.072 0.000 2.387 177 H HA -0.125 4.427 4.556 -0.006 0.000 0.299 177 H C 2.203 177.484 175.328 -0.078 0.000 1.099 177 H CA 1.931 57.900 56.048 -0.131 0.000 1.315 177 H CB -0.108 29.473 29.762 -0.301 0.000 1.380 177 H HN 0.394 nan 8.280 nan 0.000 0.513 178 R N -0.315 120.166 120.500 -0.032 0.000 2.081 178 R HA -0.173 4.163 4.340 -0.006 0.000 0.235 178 R C 1.527 177.684 176.300 -0.237 0.000 1.131 178 R CA 1.812 57.891 56.100 -0.035 0.000 0.960 178 R CB -0.781 29.558 30.300 0.065 0.000 0.856 178 R HN 0.443 nan 8.270 nan 0.000 0.436 179 Y N 1.194 121.402 120.300 -0.154 0.000 2.286 179 Y HA -0.074 4.473 4.550 -0.006 0.000 0.293 179 Y C 2.345 178.119 175.900 -0.210 0.000 1.124 179 Y CA 1.344 59.317 58.100 -0.212 0.000 1.178 179 Y CB -0.303 38.051 38.460 -0.178 0.000 1.010 179 Y HN 0.173 nan 8.280 nan 0.000 0.536 180 N N 0.425 119.104 118.700 -0.036 0.000 2.021 180 N HA -0.197 4.540 4.740 -0.006 0.000 0.198 180 N C 1.407 176.844 175.510 -0.121 0.000 1.041 180 N CA 1.744 54.750 53.050 -0.073 0.000 0.862 180 N CB -0.458 37.989 38.487 -0.066 0.000 1.048 180 N HN 0.361 nan 8.380 nan 0.000 0.427 181 E N 0.577 120.653 120.200 -0.208 0.000 2.511 181 E HA -0.058 4.288 4.350 -0.006 0.000 0.196 181 E C -0.327 176.232 176.600 -0.068 0.000 1.066 181 E CA 0.126 56.448 56.400 -0.129 0.000 0.871 181 E CB -0.261 29.338 29.700 -0.168 0.000 0.863 181 E HN 0.309 nan 8.360 nan 0.000 0.520 182 D N 0.748 120.986 120.400 -0.269 0.000 2.317 182 D HA -0.010 4.626 4.640 -0.006 0.000 0.252 182 D C 1.298 177.487 176.300 -0.184 0.000 1.174 182 D CA -0.008 53.732 54.000 -0.434 0.000 0.866 182 D CB 1.139 41.449 40.800 -0.817 0.000 1.127 182 D HN -0.100 nan 8.370 nan 0.000 0.467 183 S N 4.383 120.043 115.700 -0.066 0.000 2.400 183 S HA -0.222 4.244 4.470 -0.006 0.000 0.232 183 S C 1.653 176.200 174.600 -0.088 0.000 1.025 183 S CA 0.832 59.021 58.200 -0.017 0.000 0.993 183 S CB -0.120 63.104 63.200 0.040 0.000 0.808 183 S HN 0.566 nan 8.310 nan 0.000 0.478 184 R N 1.220 121.633 120.500 -0.145 0.000 2.237 184 R HA 0.117 4.454 4.340 -0.006 0.000 0.219 184 R C 0.259 176.321 176.300 -0.398 0.000 1.080 184 R CA 0.984 56.960 56.100 -0.206 0.000 0.995 184 R CB -0.268 29.956 30.300 -0.127 0.000 0.875 184 R HN 0.513 nan 8.270 nan 0.000 0.462 185 D N -0.020 120.180 120.400 -0.333 0.000 2.198 185 D HA 0.044 4.680 4.640 -0.006 0.000 0.245 185 D C -0.533 175.587 176.300 -0.299 0.000 1.079 185 D CA -0.256 53.573 54.000 -0.285 0.000 0.854 185 D CB 0.782 41.529 40.800 -0.090 0.000 1.148 185 D HN 0.206 nan 8.370 nan 0.000 0.456 186 H N 1.442 120.515 119.070 0.004 0.000 2.505 186 H HA 0.376 4.928 4.556 -0.006 0.000 0.260 186 H C 0.943 176.268 175.328 -0.006 0.000 1.168 186 H CA -0.502 55.546 56.048 0.001 0.000 0.945 186 H CB 1.325 31.091 29.762 0.006 0.000 1.800 186 H HN 0.443 nan 8.280 nan 0.000 0.586 187 G N 0.298 109.131 108.800 0.054 0.000 3.519 187 G HA2 -0.046 3.910 3.960 -0.006 0.000 0.269 187 G HA3 -0.046 3.910 3.960 -0.006 0.000 0.269 187 G C 1.307 176.200 174.900 -0.011 0.000 1.028 187 G CA -0.320 44.785 45.100 0.008 0.000 0.809 187 G HN 0.219 nan 8.290 nan 0.000 0.521 188 K N 1.756 122.163 120.400 0.012 0.000 2.077 188 K HA -0.257 4.059 4.320 -0.006 0.000 0.213 188 K C 2.469 179.073 176.600 0.007 0.000 1.051 188 K CA 2.063 58.355 56.287 0.009 0.000 0.929 188 K CB -0.074 32.443 32.500 0.028 0.000 0.715 188 K HN 0.425 nan 8.250 nan 0.000 0.451 189 K N 0.057 120.466 120.400 0.014 0.000 2.152 189 K HA -0.151 4.165 4.320 -0.006 0.000 0.206 189 K C 1.616 178.219 176.600 0.004 0.000 1.048 189 K CA 1.530 57.826 56.287 0.014 0.000 0.933 189 K CB -0.122 32.388 32.500 0.016 0.000 0.721 189 K HN 0.198 nan 8.250 nan 0.000 0.447 190 E N 1.327 121.520 120.200 -0.012 0.000 2.208 190 E HA -0.102 4.244 4.350 -0.006 0.000 0.193 190 E C 1.963 178.541 176.600 -0.036 0.000 0.988 190 E CA 0.951 57.336 56.400 -0.025 0.000 0.828 190 E CB -0.045 29.627 29.700 -0.047 0.000 0.763 190 E HN 0.457 nan 8.360 nan 0.000 0.478 191 R N -0.199 120.275 120.500 -0.043 0.000 2.173 191 R HA 0.164 4.501 4.340 -0.006 0.000 0.208 191 R C 2.242 178.537 176.300 -0.009 0.000 1.035 191 R CA 0.281 56.354 56.100 -0.045 0.000 1.004 191 R CB -0.022 30.243 30.300 -0.059 0.000 0.917 191 R HN 0.061 nan 8.270 nan 0.000 0.462 192 M N 0.701 120.308 119.600 0.011 0.000 2.267 192 M HA -0.080 4.397 4.480 -0.006 0.000 0.263 192 M C 2.311 178.643 176.300 0.053 0.000 1.063 192 M CA 1.313 56.636 55.300 0.038 0.000 1.090 192 M CB -1.018 31.612 32.600 0.050 0.000 1.392 192 M HN 0.168 nan 8.290 nan 0.000 0.422 193 A N 0.402 123.245 122.820 0.039 0.000 1.859 193 A HA -0.232 4.085 4.320 -0.006 0.000 0.218 193 A C 2.164 179.783 177.584 0.058 0.000 1.209 193 A CA 1.720 53.785 52.037 0.047 0.000 0.639 193 A CB -0.717 18.300 19.000 0.029 0.000 0.835 193 A HN 0.484 nan 8.150 nan 0.000 0.450 194 Q N -0.598 119.224 119.800 0.036 0.000 2.119 194 Q HA -0.051 4.285 4.340 -0.006 0.000 0.201 194 Q C 2.229 178.257 176.000 0.047 0.000 0.972 194 Q CA 1.208 57.034 55.803 0.037 0.000 0.847 194 Q CB -0.456 28.286 28.738 0.007 0.000 0.903 194 Q HN 0.726 nan 8.270 nan 0.000 0.433 195 L N 0.790 122.032 121.223 0.032 0.000 2.056 195 L HA -0.179 4.158 4.340 -0.006 0.000 0.207 195 L C 1.699 178.600 176.870 0.051 0.000 1.078 195 L CA 0.964 55.809 54.840 0.007 0.000 0.749 195 L CB -0.337 41.712 42.059 -0.016 0.000 0.901 195 L HN 0.162 nan 8.230 nan 0.000 0.433 196 N N -0.474 118.309 118.700 0.139 0.000 2.453 196 N HA -0.084 4.652 4.740 -0.006 0.000 0.183 196 N C 0.854 176.575 175.510 0.352 0.000 1.041 196 N CA 0.322 53.548 53.050 0.293 0.000 0.900 196 N CB -0.231 38.412 38.487 0.260 0.000 0.961 196 N HN 0.166 nan 8.380 nan 0.000 0.443 197 S N 0.093 115.934 115.700 0.235 0.000 2.566 197 S HA -0.065 4.402 4.470 -0.006 0.000 0.280 197 S C 1.396 176.174 174.600 0.296 0.000 1.343 197 S CA -0.364 57.968 58.200 0.220 0.000 1.036 197 S CB 1.044 64.337 63.200 0.155 0.000 0.866 197 S HN 0.191 nan 8.310 nan 0.000 0.526 198 Q N 2.532 122.475 119.800 0.239 0.000 2.181 198 Q HA -0.074 4.262 4.340 -0.006 0.000 0.205 198 Q C 1.289 177.431 176.000 0.237 0.000 0.980 198 Q CA 1.993 57.937 55.803 0.234 0.000 0.862 198 Q CB -0.190 28.630 28.738 0.136 0.000 0.905 198 Q HN 0.783 nan 8.270 nan 0.000 0.429 199 N N -0.335 118.500 118.700 0.226 0.000 2.461 199 N HA 0.041 4.778 4.740 -0.006 0.000 0.188 199 N C 0.554 176.273 175.510 0.347 0.000 1.134 199 N CA 0.733 53.954 53.050 0.285 0.000 0.878 199 N CB 0.268 38.897 38.487 0.236 0.000 0.972 199 N HN 0.300 nan 8.380 nan 0.000 0.456 200 G N 0.587 109.542 108.800 0.258 0.000 2.928 200 G HA2 0.124 4.080 3.960 -0.006 0.000 0.163 200 G HA3 0.124 4.080 3.960 -0.006 0.000 0.163 200 G C 1.440 176.447 174.900 0.178 0.000 1.573 200 G CA 0.396 45.599 45.100 0.172 0.000 1.084 200 G HN 0.026 nan 8.290 nan 0.000 0.569 201 V N -2.887 116.962 119.914 -0.108 0.000 2.453 201 V HA -0.183 3.934 4.120 -0.006 0.000 0.252 201 V C 2.211 178.124 176.094 -0.302 0.000 1.068 201 V CA 1.882 63.997 62.300 -0.308 0.000 1.070 201 V CB -1.161 30.215 31.823 -0.744 0.000 0.664 201 V HN 0.617 nan 8.190 nan 0.000 0.461 202 W N 0.346 121.674 121.300 0.046 0.000 3.077 202 W HA 0.195 4.851 4.660 -0.006 0.000 0.245 202 W C 2.417 178.885 176.519 -0.085 0.000 1.316 202 W CA 0.502 57.836 57.345 -0.018 0.000 1.537 202 W CB -0.314 29.140 29.460 -0.011 0.000 1.131 202 W HN 0.120 nan 8.180 nan 0.000 0.695 203 S N -0.533 115.163 115.700 -0.007 0.000 2.603 203 S HA -0.031 4.435 4.470 -0.006 0.000 0.220 203 S C 0.632 174.891 174.600 -0.569 0.000 0.967 203 S CA -0.038 57.974 58.200 -0.314 0.000 0.920 203 S CB -0.296 62.623 63.200 -0.467 0.000 0.773 203 S HN 0.238 nan 8.310 nan 0.000 0.529 204 C N 3.517 122.593 119.300 -0.373 0.000 2.285 204 C HA 0.505 4.961 4.460 -0.006 0.000 0.335 204 C C 1.762 176.716 174.990 -0.059 0.000 1.267 204 C CA -0.373 58.487 59.018 -0.263 0.000 1.762 204 C CB -0.144 27.530 27.740 -0.111 0.000 2.365 204 C HN 0.526 nan 8.230 nan 0.000 0.527 205 T N 2.173 116.702 114.554 -0.042 0.000 3.163 205 T HA 0.180 4.526 4.350 -0.006 0.000 0.252 205 T C 0.484 175.278 174.700 0.158 0.000 1.056 205 T CA -0.207 61.920 62.100 0.046 0.000 0.947 205 T CB -0.610 68.263 68.868 0.008 0.000 1.016 205 T HN 1.220 nan 8.240 nan 0.000 0.554 206 F N 0.998 120.926 119.950 -0.036 0.000 2.905 206 F HA -0.264 4.259 4.527 -0.006 0.000 0.291 206 F C 0.745 176.547 175.800 0.003 0.000 1.002 206 F CA -0.177 57.815 58.000 -0.013 0.000 0.978 206 F CB -1.703 37.292 39.000 -0.007 0.000 1.036 206 F HN 0.100 nan 8.300 nan 0.000 0.820 207 V N 0.685 120.548 119.914 -0.086 0.000 2.548 207 V HA -0.026 4.090 4.120 -0.006 0.000 0.249 207 V C 2.272 178.267 176.094 -0.166 0.000 1.055 207 V CA 1.835 64.091 62.300 -0.073 0.000 1.065 207 V CB -0.879 30.928 31.823 -0.026 0.000 0.681 207 V HN 1.371 nan 8.190 nan 0.000 0.462 208 G N -1.134 107.456 108.800 -0.350 0.000 2.189 208 G HA2 -0.422 3.535 3.960 -0.006 0.000 0.267 208 G HA3 -0.422 3.535 3.960 -0.006 0.000 0.267 208 G C 0.710 175.541 174.900 -0.114 0.000 0.975 208 G CA 0.758 45.591 45.100 -0.444 0.000 0.644 208 G HN 0.508 nan 8.290 nan 0.000 0.537 209 Y N 1.284 121.490 120.300 -0.156 0.000 2.373 209 Y HA -0.068 4.478 4.550 -0.006 0.000 0.293 209 Y C 2.986 178.853 175.900 -0.055 0.000 1.129 209 Y CA 1.544 59.596 58.100 -0.079 0.000 1.226 209 Y CB -0.791 37.638 38.460 -0.050 0.000 1.000 209 Y HN 0.781 nan 8.280 nan 0.000 0.549 210 C N -1.602 117.624 119.300 -0.123 0.000 2.401 210 C HA -0.181 4.275 4.460 -0.006 0.000 0.276 210 C C 2.763 177.664 174.990 -0.147 0.000 1.233 210 C CA 1.282 60.197 59.018 -0.171 0.000 1.753 210 C CB -1.534 26.137 27.740 -0.114 0.000 2.029 210 C HN 0.489 nan 8.230 nan 0.000 0.478 211 S N 0.668 116.308 115.700 -0.100 0.000 2.383 211 S HA -0.128 4.339 4.470 -0.006 0.000 0.227 211 S C 1.973 176.552 174.600 -0.035 0.000 1.026 211 S CA 1.348 59.521 58.200 -0.045 0.000 0.981 211 S CB -0.421 62.764 63.200 -0.024 0.000 0.818 211 S HN 0.638 nan 8.310 nan 0.000 0.472 212 E N 0.950 121.117 120.200 -0.056 0.000 2.077 212 E HA -0.115 4.232 4.350 -0.006 0.000 0.193 212 E C 2.321 178.871 176.600 -0.083 0.000 0.989 212 E CA 1.486 57.873 56.400 -0.021 0.000 0.800 212 E CB -0.346 29.398 29.700 0.073 0.000 0.746 212 E HN 0.580 nan 8.360 nan 0.000 0.452 213 V N -0.966 118.806 119.914 -0.238 0.000 3.129 213 V HA 0.058 4.175 4.120 -0.006 0.000 0.259 213 V C 1.519 177.543 176.094 -0.117 0.000 1.116 213 V CA -0.092 62.079 62.300 -0.214 0.000 1.127 213 V CB -0.895 30.720 31.823 -0.347 0.000 0.742 213 V HN 0.111 nan 8.190 nan 0.000 0.474 214 C N 4.390 123.633 119.300 -0.096 0.000 2.517 214 C HA 0.226 4.682 4.460 -0.006 0.000 0.403 214 C C 0.333 175.232 174.990 -0.152 0.000 1.467 214 C CA -0.352 58.620 59.018 -0.078 0.000 1.542 214 C CB 0.378 28.093 27.740 -0.041 0.000 2.482 214 C HN 0.544 nan 8.230 nan 0.000 0.610 215 P HA -0.083 nan 4.420 nan 0.000 0.217 215 P C 0.839 177.907 177.300 -0.387 0.000 1.150 215 P CA 1.528 64.504 63.100 -0.208 0.000 0.832 215 P CB 0.006 31.651 31.700 -0.092 0.000 0.787 216 K N -1.234 119.010 120.400 -0.259 0.000 2.410 216 K HA 0.052 4.368 4.320 -0.006 0.000 0.200 216 K C -0.238 176.282 176.600 -0.133 0.000 1.023 216 K CA -0.270 55.901 56.287 -0.194 0.000 1.149 216 K CB -0.902 31.555 32.500 -0.073 0.000 0.859 216 K HN 0.357 nan 8.250 nan 0.000 0.514 217 H N -1.116 117.941 119.070 -0.022 0.000 2.677 217 H HA -0.122 4.430 4.556 -0.006 0.000 0.321 217 H C 0.935 176.225 175.328 -0.064 0.000 1.171 217 H CA 0.087 56.113 56.048 -0.036 0.000 1.139 217 H CB -1.950 27.789 29.762 -0.037 0.000 1.515 217 H HN -0.072 nan 8.280 nan 0.000 0.423 218 V N -0.234 119.697 119.914 0.029 0.000 2.878 218 V HA -0.102 4.014 4.120 -0.006 0.000 0.250 218 V C 1.376 177.485 176.094 0.026 0.000 1.075 218 V CA 1.204 63.503 62.300 -0.002 0.000 1.096 218 V CB -0.032 31.823 31.823 0.054 0.000 0.724 218 V HN 0.869 nan 8.190 nan 0.000 0.467 219 D N -0.241 120.201 120.400 0.070 0.000 2.746 219 D HA -0.145 4.492 4.640 -0.006 0.000 0.241 219 D C -1.060 175.377 176.300 0.229 0.000 1.140 219 D CA 0.779 54.845 54.000 0.110 0.000 0.707 219 D CB -0.363 40.486 40.800 0.083 0.000 1.034 219 D HN 0.307 nan 8.370 nan 0.000 0.423 220 P HA -0.240 nan 4.420 nan 0.000 0.216 220 P C 1.497 178.843 177.300 0.076 0.000 1.150 220 P CA 2.033 65.219 63.100 0.143 0.000 0.843 220 P CB -0.126 31.600 31.700 0.044 0.000 0.787 221 A N 0.806 123.645 122.820 0.031 0.000 1.927 221 A HA -0.211 4.106 4.320 -0.006 0.000 0.220 221 A C 2.532 180.218 177.584 0.171 0.000 1.185 221 A CA 2.728 54.759 52.037 -0.009 0.000 0.639 221 A CB -1.599 17.254 19.000 -0.244 0.000 0.820 221 A HN 0.271 nan 8.150 nan 0.000 0.451 222 A N -0.359 122.597 122.820 0.228 0.000 1.902 222 A HA 0.144 4.460 4.320 -0.006 0.000 0.217 222 A C 2.545 180.149 177.584 0.033 0.000 1.181 222 A CA 2.262 54.451 52.037 0.254 0.000 0.623 222 A CB -1.111 18.125 19.000 0.393 0.000 0.818 222 A HN 1.169 nan 8.150 nan 0.000 0.443 223 A N 0.082 122.828 122.820 -0.124 0.000 1.883 223 A HA -0.146 4.171 4.320 -0.006 0.000 0.217 223 A C 2.124 179.386 177.584 -0.537 0.000 1.186 223 A CA 1.682 53.323 52.037 -0.660 0.000 0.624 223 A CB -0.715 17.913 19.000 -0.621 0.000 0.822 223 A HN 0.509 nan 8.150 nan 0.000 0.444 224 I N -0.652 119.770 120.570 -0.247 0.000 2.163 224 I HA -0.330 3.836 4.170 -0.006 0.000 0.243 224 I C 2.878 178.867 176.117 -0.215 0.000 1.085 224 I CA 1.646 62.828 61.300 -0.196 0.000 1.347 224 I CB -0.395 37.568 38.000 -0.061 0.000 1.044 224 I HN 0.432 nan 8.210 nan 0.000 0.408 225 Q N 0.207 119.949 119.800 -0.097 0.000 2.079 225 Q HA -0.236 4.100 4.340 -0.006 0.000 0.200 225 Q C 2.290 178.185 176.000 -0.176 0.000 0.974 225 Q CA 1.445 57.187 55.803 -0.103 0.000 0.840 225 Q CB -0.122 28.600 28.738 -0.028 0.000 0.898 225 Q HN 0.597 nan 8.270 nan 0.000 0.430 226 Q N -0.564 119.099 119.800 -0.228 0.000 2.226 226 Q HA -0.124 4.212 4.340 -0.006 0.000 0.204 226 Q C 1.995 177.808 176.000 -0.311 0.000 0.975 226 Q CA 1.174 56.836 55.803 -0.236 0.000 0.866 226 Q CB -0.224 28.363 28.738 -0.251 0.000 0.915 226 Q HN 0.438 nan 8.270 nan 0.000 0.440 227 G N 1.337 109.852 108.800 -0.474 0.000 2.421 227 G HA2 -0.264 3.693 3.960 -0.006 0.000 0.216 227 G HA3 -0.264 3.693 3.960 -0.006 0.000 0.216 227 G C 1.208 175.932 174.900 -0.294 0.000 1.171 227 G CA 0.726 45.611 45.100 -0.358 0.000 0.775 227 G HN 0.207 nan 8.290 nan 0.000 0.543 228 K N -0.070 120.098 120.400 -0.386 0.000 2.032 228 K HA -0.062 4.255 4.320 -0.006 0.000 0.209 228 K C 2.566 179.126 176.600 -0.067 0.000 1.048 228 K CA 1.260 57.265 56.287 -0.470 0.000 0.927 228 K CB -0.425 31.805 32.500 -0.450 0.000 0.712 228 K HN 0.191 nan 8.250 nan 0.000 0.441 229 V N 1.379 121.269 119.914 -0.040 0.000 2.332 229 V HA -0.253 3.864 4.120 -0.006 0.000 0.248 229 V C 2.296 178.428 176.094 0.064 0.000 1.055 229 V CA 2.032 64.353 62.300 0.035 0.000 1.038 229 V CB -0.416 31.415 31.823 0.013 0.000 0.651 229 V HN 0.341 nan 8.190 nan 0.000 0.450 230 E N -0.045 120.175 120.200 0.033 0.000 2.072 230 E HA -0.152 4.195 4.350 -0.006 0.000 0.190 230 E C 2.455 179.116 176.600 0.100 0.000 0.982 230 E CA 1.471 57.911 56.400 0.067 0.000 0.803 230 E CB -0.452 29.287 29.700 0.066 0.000 0.755 230 E HN 0.438 nan 8.360 nan 0.000 0.453 231 S N -0.801 114.960 115.700 0.101 0.000 2.368 231 S HA -0.138 4.328 4.470 -0.006 0.000 0.225 231 S C 2.038 176.834 174.600 0.326 0.000 1.030 231 S CA 1.574 59.903 58.200 0.215 0.000 0.999 231 S CB -0.398 62.938 63.200 0.227 0.000 0.844 231 S HN 0.330 nan 8.310 nan 0.000 0.459 232 S N 1.342 117.240 115.700 0.330 0.000 2.356 232 S HA -0.080 4.386 4.470 -0.006 0.000 0.223 232 S C 1.836 176.572 174.600 0.227 0.000 1.032 232 S CA 1.197 59.562 58.200 0.274 0.000 1.005 232 S CB -0.355 62.972 63.200 0.211 0.000 0.867 232 S HN 0.524 nan 8.310 nan 0.000 0.449 233 K N 0.947 121.448 120.400 0.168 0.000 2.034 233 K HA -0.198 4.119 4.320 -0.006 0.000 0.214 233 K C 1.960 178.645 176.600 0.141 0.000 1.051 233 K CA 1.672 58.038 56.287 0.132 0.000 0.931 233 K CB -0.287 32.273 32.500 0.099 0.000 0.715 233 K HN 0.224 nan 8.250 nan 0.000 0.446 234 D N 0.022 120.516 120.400 0.155 0.000 2.144 234 D HA -0.143 4.493 4.640 -0.006 0.000 0.200 234 D C 1.707 178.094 176.300 0.146 0.000 0.978 234 D CA 0.767 54.846 54.000 0.131 0.000 0.833 234 D CB -0.039 40.838 40.800 0.129 0.000 0.961 234 D HN 0.103 nan 8.370 nan 0.000 0.470 235 F N 0.590 120.586 119.950 0.076 0.000 2.134 235 F HA -0.177 4.346 4.527 -0.006 0.000 0.299 235 F C 2.072 177.889 175.800 0.030 0.000 1.097 235 F CA 0.871 58.903 58.000 0.052 0.000 1.264 235 F CB -0.162 38.868 39.000 0.049 0.000 1.001 235 F HN -0.011 nan 8.300 nan 0.000 0.479 236 L N 0.593 121.984 121.223 0.281 0.000 1.988 236 L HA -0.113 4.223 4.340 -0.006 0.000 0.207 236 L C 2.177 179.072 176.870 0.042 0.000 1.071 236 L CA 1.792 56.729 54.840 0.162 0.000 0.744 236 L CB -1.090 41.060 42.059 0.152 0.000 0.893 236 L HN 0.247 nan 8.230 nan 0.000 0.433 237 I N -0.453 120.146 120.570 0.048 0.000 2.657 237 I HA -0.288 3.878 4.170 -0.006 0.000 0.261 237 I C 2.204 178.310 176.117 -0.018 0.000 1.212 237 I CA 1.122 62.433 61.300 0.019 0.000 1.453 237 I CB -0.137 37.883 38.000 0.033 0.000 1.092 237 I HN 0.444 nan 8.210 nan 0.000 0.452 238 A N -0.872 121.914 122.820 -0.056 0.000 1.935 238 A HA -0.094 4.222 4.320 -0.006 0.000 0.214 238 A C 2.250 179.746 177.584 -0.148 0.000 1.178 238 A CA 1.606 53.580 52.037 -0.106 0.000 0.640 238 A CB -0.699 18.213 19.000 -0.148 0.000 0.825 238 A HN 0.344 nan 8.150 nan 0.000 0.447 239 T N 0.541 114.978 114.554 -0.197 0.000 2.904 239 T HA 0.019 4.365 4.350 -0.006 0.000 0.267 239 T C 1.472 176.124 174.700 -0.079 0.000 1.059 239 T CA 0.961 62.956 62.100 -0.174 0.000 1.137 239 T CB -0.280 68.480 68.868 -0.180 0.000 0.879 239 T HN 0.316 nan 8.240 nan 0.000 0.467 240 L N 0.712 121.906 121.223 -0.048 0.000 2.610 240 L HA 0.161 4.497 4.340 -0.006 0.000 0.232 240 L C 1.179 178.034 176.870 -0.024 0.000 1.149 240 L CA 0.335 55.161 54.840 -0.023 0.000 0.872 240 L CB -0.186 41.871 42.059 -0.004 0.000 0.992 240 L HN 0.084 nan 8.230 nan 0.000 0.447 241 K N 2.078 122.456 120.400 -0.037 0.000 2.250 241 K HA 0.157 4.474 4.320 -0.006 0.000 0.285 241 K C -1.379 175.203 176.600 -0.030 0.000 1.097 241 K CA -1.323 54.945 56.287 -0.030 0.000 0.913 241 K CB 1.107 33.586 32.500 -0.034 0.000 1.179 241 K HN -0.118 nan 8.250 nan 0.000 0.462 242 P HA -0.099 nan 4.420 nan 0.000 0.222 242 P C -0.222 177.067 177.300 -0.018 0.000 1.153 242 P CA 0.671 63.760 63.100 -0.019 0.000 0.798 242 P CB 0.245 31.937 31.700 -0.013 0.000 0.796 243 R N 0.000 120.490 120.500 -0.016 0.000 2.786 243 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 243 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 243 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535