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 1m1g_1_A DATA FIRST_RESID 9 DATA SEQUENCE LEKKWYALQV EPGKENEAKE NLLKVLELEG LKDLVDEVIV PAEEKVVIRA DATA SEQUENCE QGKEKYRLSL KGNARDISVL GKKGVTTFRI ENGEVKVVES VEGDTcVNAP DATA SEQUENCE PISKPGQKIT cKENKTEAKI VLDNKIFPGY ILIKAHMNDK LLMAIEKTPH DATA SEQUENCE VFRPVMVGGK PVPLKEEEVQ NILNQIKRGV KPSKVEFEKG DQVRVIEGPF DATA SEQUENCE MNFTGTVEEV HPEKRKLTVM ISIFGRMTPV ELDFDQVEKI 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.902 176.870 0.054 0.000 1.165 9 L CA 0.000 54.857 54.840 0.028 0.000 0.813 9 L CB 0.000 42.089 42.059 0.049 0.000 0.961 10 E N 2.770 122.991 120.200 0.036 0.000 7.319 10 E HA -0.110 4.240 4.350 0.000 0.000 0.251 10 E C -0.868 175.762 176.600 0.050 0.000 0.944 10 E CA 0.273 56.691 56.400 0.031 0.000 1.530 10 E CB 0.162 29.877 29.700 0.026 0.000 0.918 10 E HN 0.436 nan 8.360 nan 0.000 0.271 11 K N 2.963 123.373 120.400 0.016 0.000 2.149 11 K HA 0.368 4.688 4.320 0.000 0.000 0.245 11 K C 0.099 176.665 176.600 -0.056 0.000 1.024 11 K CA -0.033 56.258 56.287 0.006 0.000 0.899 11 K CB 0.603 33.065 32.500 -0.064 0.000 1.038 11 K HN 0.341 nan 8.250 nan 0.000 0.496 12 K N 0.297 120.657 120.400 -0.065 0.000 2.482 12 K HA 0.284 4.604 4.320 0.000 0.000 0.257 12 K C -1.300 175.115 176.600 -0.308 0.000 0.969 12 K CA -0.822 55.354 56.287 -0.185 0.000 0.842 12 K CB 1.284 33.646 32.500 -0.231 0.000 1.359 12 K HN 0.369 nan 8.250 nan 0.000 0.441 13 W N 0.909 122.028 121.300 -0.303 0.000 2.251 13 W HA 0.358 5.018 4.660 0.000 0.000 0.329 13 W C -0.418 175.818 176.519 -0.473 0.000 1.234 13 W CA 0.284 57.494 57.345 -0.225 0.000 1.228 13 W CB 0.505 29.870 29.460 -0.157 0.000 1.135 13 W HN 0.377 nan 8.180 nan 0.000 0.576 14 Y N 0.762 121.201 120.300 0.232 0.000 2.513 14 Y HA 0.563 5.113 4.550 0.000 0.000 0.340 14 Y C 0.104 176.079 175.900 0.125 0.000 1.055 14 Y CA -1.663 56.511 58.100 0.124 0.000 1.020 14 Y CB 1.378 39.876 38.460 0.064 0.000 1.301 14 Y HN 0.454 nan 8.280 nan 0.000 0.453 15 A N 3.696 126.655 122.820 0.230 0.000 2.310 15 A HA 0.840 5.160 4.320 0.000 0.000 0.299 15 A C -1.199 176.524 177.584 0.232 0.000 1.147 15 A CA -0.547 51.593 52.037 0.171 0.000 0.818 15 A CB 0.387 19.404 19.000 0.028 0.000 1.096 15 A HN 0.722 nan 8.150 nan 0.000 0.495 16 L N 1.921 123.299 121.223 0.258 0.000 2.333 16 L HA 0.409 4.749 4.340 0.000 0.000 0.280 16 L C 0.213 177.221 176.870 0.229 0.000 1.004 16 L CA -0.407 54.563 54.840 0.217 0.000 0.820 16 L CB 1.797 43.949 42.059 0.154 0.000 1.247 16 L HN 0.828 nan 8.230 nan 0.000 0.416 17 Q N 3.132 123.030 119.800 0.162 0.000 2.295 17 Q HA 0.424 4.764 4.340 0.000 0.000 0.259 17 Q C -0.658 175.353 176.000 0.018 0.000 0.976 17 Q CA -0.376 55.420 55.803 -0.012 0.000 0.923 17 Q CB 1.352 30.110 28.738 0.033 0.000 1.185 17 Q HN 0.571 nan 8.270 nan 0.000 0.410 18 V N 0.715 120.585 119.914 -0.073 0.000 3.158 18 V HA 0.549 4.669 4.120 0.000 0.000 0.315 18 V C -0.570 175.493 176.094 -0.052 0.000 1.148 18 V CA -1.166 61.131 62.300 -0.004 0.000 1.042 18 V CB 1.822 33.656 31.823 0.019 0.000 1.101 18 V HN 0.690 nan 8.190 nan 0.000 0.448 19 E N 3.283 123.472 120.200 -0.017 0.000 2.299 19 E HA 0.352 4.702 4.350 0.000 0.000 0.272 19 E C -2.425 174.140 176.600 -0.059 0.000 1.043 19 E CA -2.024 54.352 56.400 -0.039 0.000 0.895 19 E CB 0.645 30.363 29.700 0.029 0.000 1.011 19 E HN 0.675 nan 8.360 nan 0.000 0.432 20 P HA 0.071 nan 4.420 nan 0.000 0.268 20 P C 0.589 177.855 177.300 -0.057 0.000 1.204 20 P CA 0.868 63.932 63.100 -0.061 0.000 0.768 20 P CB 0.950 32.619 31.700 -0.051 0.000 0.842 21 G N 3.007 111.775 108.800 -0.054 0.000 2.241 21 G HA2 -0.209 3.751 3.960 0.000 0.000 0.244 21 G HA3 -0.209 3.751 3.960 0.000 0.000 0.244 21 G C 0.698 175.534 174.900 -0.107 0.000 0.998 21 G CA -0.132 44.930 45.100 -0.063 0.000 0.621 21 G HN 0.517 nan 8.290 nan 0.000 0.519 22 K N 0.569 120.882 120.400 -0.144 0.000 2.514 22 K HA 0.363 4.683 4.320 0.000 0.000 0.207 22 K C 1.447 177.948 176.600 -0.165 0.000 1.035 22 K CA 0.252 56.376 56.287 -0.272 0.000 1.113 22 K CB 0.717 32.902 32.500 -0.526 0.000 0.846 22 K HN 0.399 nan 8.250 nan 0.000 0.491 23 E N 1.097 121.252 120.200 -0.074 0.000 2.070 23 E HA -0.195 4.155 4.350 0.000 0.000 0.197 23 E C 1.287 177.883 176.600 -0.007 0.000 1.004 23 E CA 1.728 58.120 56.400 -0.014 0.000 0.805 23 E CB -0.245 29.468 29.700 0.022 0.000 0.744 23 E HN 0.346 nan 8.360 nan 0.000 0.451 24 N N -0.149 118.536 118.700 -0.025 0.000 2.270 24 N HA -0.110 4.630 4.740 0.000 0.000 0.181 24 N C 1.544 177.044 175.510 -0.016 0.000 1.016 24 N CA 0.881 53.925 53.050 -0.011 0.000 0.870 24 N CB 0.021 38.500 38.487 -0.014 0.000 0.979 24 N HN 0.040 nan 8.380 nan 0.000 0.431 25 E N 0.764 120.924 120.200 -0.066 0.000 2.047 25 E HA 0.023 4.373 4.350 0.000 0.000 0.191 25 E C 1.890 178.529 176.600 0.065 0.000 0.987 25 E CA 1.073 57.447 56.400 -0.044 0.000 0.799 25 E CB -0.312 29.228 29.700 -0.265 0.000 0.752 25 E HN 0.356 nan 8.360 nan 0.000 0.449 26 A N 0.822 123.678 122.820 0.061 0.000 1.940 26 A HA -0.252 4.068 4.320 0.000 0.000 0.219 26 A C 2.113 179.745 177.584 0.080 0.000 1.176 26 A CA 1.955 54.060 52.037 0.114 0.000 0.631 26 A CB -0.516 18.545 19.000 0.102 0.000 0.814 26 A HN 0.202 nan 8.150 nan 0.000 0.446 27 K N -0.525 119.912 120.400 0.061 0.000 2.057 27 K HA -0.203 4.117 4.320 0.000 0.000 0.206 27 K C 2.030 178.661 176.600 0.051 0.000 1.050 27 K CA 1.683 58.005 56.287 0.059 0.000 0.935 27 K CB -0.131 32.403 32.500 0.055 0.000 0.715 27 K HN 0.352 nan 8.250 nan 0.000 0.439 28 E N 1.094 121.322 120.200 0.047 0.000 2.077 28 E HA -0.156 4.194 4.350 0.000 0.000 0.193 28 E C 1.636 178.263 176.600 0.046 0.000 0.989 28 E CA 1.521 57.946 56.400 0.042 0.000 0.800 28 E CB -0.118 29.604 29.700 0.036 0.000 0.746 28 E HN 0.315 nan 8.360 nan 0.000 0.452 29 N N 0.075 118.812 118.700 0.062 0.000 2.142 29 N HA -0.136 4.604 4.740 0.000 0.000 0.186 29 N C 1.744 177.279 175.510 0.041 0.000 1.023 29 N CA 0.949 54.032 53.050 0.055 0.000 0.852 29 N CB -0.418 38.112 38.487 0.072 0.000 0.998 29 N HN 0.193 nan 8.380 nan 0.000 0.424 30 L N 1.598 122.849 121.223 0.047 0.000 1.989 30 L HA -0.056 4.284 4.340 0.000 0.000 0.211 30 L C 2.109 178.997 176.870 0.030 0.000 1.071 30 L CA 1.363 56.227 54.840 0.039 0.000 0.749 30 L CB -0.863 41.224 42.059 0.048 0.000 0.890 30 L HN 0.102 nan 8.230 nan 0.000 0.431 31 L N -0.742 120.499 121.223 0.031 0.000 2.081 31 L HA -0.282 4.058 4.340 0.000 0.000 0.212 31 L C 2.555 179.436 176.870 0.019 0.000 1.080 31 L CA 1.604 56.458 54.840 0.024 0.000 0.754 31 L CB -0.591 41.483 42.059 0.026 0.000 0.893 31 L HN 0.305 nan 8.230 nan 0.000 0.433 32 K N -0.597 119.815 120.400 0.021 0.000 2.097 32 K HA -0.113 4.207 4.320 0.000 0.000 0.205 32 K C 1.980 178.587 176.600 0.013 0.000 1.050 32 K CA 1.142 57.438 56.287 0.016 0.000 0.938 32 K CB -0.168 32.342 32.500 0.018 0.000 0.718 32 K HN 0.115 nan 8.250 nan 0.000 0.442 33 V N 1.707 121.629 119.914 0.014 0.000 2.379 33 V HA -0.180 3.940 4.120 0.000 0.000 0.245 33 V C 2.155 178.253 176.094 0.008 0.000 1.044 33 V CA 1.367 63.673 62.300 0.010 0.000 1.036 33 V CB -0.487 31.343 31.823 0.011 0.000 0.664 33 V HN 0.237 nan 8.190 nan 0.000 0.453 34 L N -0.244 120.984 121.223 0.009 0.000 2.042 34 L HA -0.178 4.162 4.340 0.000 0.000 0.210 34 L C 2.726 179.598 176.870 0.004 0.000 1.076 34 L CA 1.671 56.515 54.840 0.006 0.000 0.749 34 L CB -0.624 41.440 42.059 0.007 0.000 0.893 34 L HN 0.323 nan 8.230 nan 0.000 0.432 35 E N 0.159 120.362 120.200 0.006 0.000 2.204 35 E HA -0.197 4.153 4.350 0.000 0.000 0.194 35 E C 2.086 178.688 176.600 0.003 0.000 0.989 35 E CA 0.999 57.401 56.400 0.005 0.000 0.824 35 E CB 0.106 29.810 29.700 0.007 0.000 0.756 35 E HN 0.284 nan 8.360 nan 0.000 0.477 36 L N 0.848 122.073 121.223 0.004 0.000 2.127 36 L HA -0.016 4.324 4.340 0.000 0.000 0.203 36 L C 1.961 178.832 176.870 0.001 0.000 1.080 36 L CA 1.604 56.445 54.840 0.003 0.000 0.768 36 L CB -0.165 41.896 42.059 0.003 0.000 0.924 36 L HN -0.121 nan 8.230 nan 0.000 0.444 37 E N 0.079 120.280 120.200 0.001 0.000 2.427 37 E HA 0.156 4.506 4.350 0.000 0.000 0.196 37 E C 1.116 177.716 176.600 -0.001 0.000 1.028 37 E CA 0.637 57.037 56.400 0.000 0.000 0.864 37 E CB -0.214 29.486 29.700 0.000 0.000 0.813 37 E HN 0.508 nan 8.360 nan 0.000 0.514 38 G N 0.569 109.368 108.800 -0.001 0.000 2.225 38 G HA2 -0.257 3.703 3.960 0.000 0.000 0.264 38 G HA3 -0.257 3.703 3.960 0.000 0.000 0.264 38 G C 0.354 175.253 174.900 -0.003 0.000 1.060 38 G CA 0.481 45.579 45.100 -0.002 0.000 0.833 38 G HN 0.307 nan 8.290 nan 0.000 0.498 39 L N -0.752 120.471 121.223 -0.001 0.000 2.910 39 L HA 0.225 4.565 4.340 0.000 0.000 0.252 39 L C 2.204 179.073 176.870 -0.001 0.000 1.195 39 L CA 0.430 55.270 54.840 0.000 0.000 1.003 39 L CB 0.098 42.158 42.059 0.002 0.000 1.328 39 L HN 0.438 nan 8.230 nan 0.000 0.540 40 K N -1.282 119.117 120.400 -0.003 0.000 2.442 40 K HA -0.136 4.184 4.320 0.000 0.000 0.198 40 K C 1.161 177.755 176.600 -0.010 0.000 1.042 40 K CA 1.156 57.440 56.287 -0.005 0.000 0.958 40 K CB -0.013 32.486 32.500 -0.003 0.000 0.766 40 K HN 0.021 nan 8.250 nan 0.000 0.474 41 D N 0.921 121.313 120.400 -0.013 0.000 2.347 41 D HA 0.030 4.670 4.640 0.000 0.000 0.213 41 D C 1.427 177.714 176.300 -0.022 0.000 0.985 41 D CA 0.449 54.437 54.000 -0.021 0.000 0.879 41 D CB 0.192 40.976 40.800 -0.027 0.000 0.919 41 D HN 0.264 nan 8.370 nan 0.000 0.526 42 L N -0.486 120.733 121.223 -0.006 0.000 2.509 42 L HA 0.194 4.534 4.340 0.000 0.000 0.222 42 L C 0.107 176.984 176.870 0.011 0.000 1.123 42 L CA 0.052 54.904 54.840 0.021 0.000 0.856 42 L CB 0.424 42.516 42.059 0.056 0.000 0.985 42 L HN -0.153 nan 8.230 nan 0.000 0.456 43 V N -0.026 119.881 119.914 -0.013 0.000 2.334 43 V HA 0.166 4.286 4.120 0.000 0.000 0.281 43 V C 0.201 176.261 176.094 -0.058 0.000 1.016 43 V CA -0.386 61.893 62.300 -0.035 0.000 0.832 43 V CB 1.587 33.398 31.823 -0.021 0.000 0.999 43 V HN 0.004 nan 8.190 nan 0.000 0.439 44 D N 2.763 123.099 120.400 -0.108 0.000 2.194 44 D HA 0.088 4.728 4.640 0.000 0.000 0.204 44 D C 0.734 176.972 176.300 -0.103 0.000 0.964 44 D CA 1.112 55.042 54.000 -0.116 0.000 0.846 44 D CB 0.619 41.314 40.800 -0.176 0.000 0.962 44 D HN 0.761 nan 8.370 nan 0.000 0.490 45 E N -1.178 118.945 120.200 -0.129 0.000 2.389 45 E HA 0.306 4.656 4.350 0.000 0.000 0.281 45 E C -1.927 174.674 176.600 0.002 0.000 1.072 45 E CA -0.490 55.882 56.400 -0.048 0.000 0.845 45 E CB 1.767 31.459 29.700 -0.013 0.000 1.239 45 E HN -0.311 nan 8.360 nan 0.000 0.434 46 V N 4.293 124.249 119.914 0.070 0.000 2.483 46 V HA 0.578 4.698 4.120 0.000 0.000 0.297 46 V C -0.306 175.870 176.094 0.137 0.000 1.027 46 V CA -0.499 61.865 62.300 0.106 0.000 0.855 46 V CB 1.339 33.206 31.823 0.073 0.000 0.995 46 V HN 0.537 nan 8.190 nan 0.000 0.424 47 I N 4.035 124.714 120.570 0.181 0.000 2.730 47 I HA 0.554 4.724 4.170 0.000 0.000 0.298 47 I C -0.906 175.284 176.117 0.122 0.000 1.089 47 I CA -1.104 60.289 61.300 0.155 0.000 1.041 47 I CB 2.767 40.882 38.000 0.192 0.000 1.235 47 I HN 0.270 nan 8.210 nan 0.000 0.423 48 V N 5.694 125.665 119.914 0.096 0.000 2.334 48 V HA 0.269 4.389 4.120 0.000 0.000 0.281 48 V C -2.070 174.078 176.094 0.091 0.000 1.016 48 V CA -1.399 60.956 62.300 0.093 0.000 0.832 48 V CB 1.119 32.987 31.823 0.075 0.000 0.999 48 V HN 0.567 nan 8.190 nan 0.000 0.439 49 P HA 0.345 nan 4.420 nan 0.000 0.230 49 P C -0.282 177.134 177.300 0.193 0.000 1.791 49 P CA 0.343 63.521 63.100 0.131 0.000 1.020 49 P CB 0.558 32.312 31.700 0.091 0.000 1.977 50 A N 0.992 123.881 122.820 0.115 0.000 2.430 50 A HA 0.544 4.864 4.320 0.000 0.000 0.300 50 A C -0.356 177.260 177.584 0.053 0.000 1.124 50 A CA -0.811 51.276 52.037 0.083 0.000 0.766 50 A CB 1.519 20.558 19.000 0.065 0.000 1.328 50 A HN 0.268 nan 8.150 nan 0.000 0.424 51 E N 0.347 120.566 120.200 0.031 0.000 2.283 51 E HA 0.263 4.613 4.350 0.000 0.000 0.271 51 E C -0.741 175.868 176.600 0.015 0.000 1.031 51 E CA -0.283 56.128 56.400 0.019 0.000 0.868 51 E CB 0.712 30.416 29.700 0.007 0.000 1.094 51 E HN 0.608 nan 8.360 nan 0.000 0.401 52 E N 2.991 123.199 120.200 0.013 0.000 2.223 52 E HA 0.148 4.498 4.350 0.000 0.000 0.282 52 E C -0.719 175.883 176.600 0.004 0.000 1.046 52 E CA 0.152 56.557 56.400 0.009 0.000 0.857 52 E CB 1.067 30.773 29.700 0.011 0.000 1.055 52 E HN 0.236 nan 8.360 nan 0.000 0.409 53 K N 1.301 121.701 120.400 -0.000 0.000 2.400 53 K HA 0.558 4.878 4.320 0.000 0.000 0.246 53 K C -1.043 175.549 176.600 -0.013 0.000 0.995 53 K CA -0.972 55.312 56.287 -0.005 0.000 0.840 53 K CB 2.199 34.697 32.500 -0.003 0.000 1.293 53 K HN 0.142 nan 8.250 nan 0.000 0.445 54 V N 1.998 121.900 119.914 -0.019 0.000 2.384 54 V HA 0.261 4.381 4.120 0.000 0.000 0.287 54 V C -0.599 175.467 176.094 -0.047 0.000 1.020 54 V CA -0.893 61.382 62.300 -0.042 0.000 0.850 54 V CB 1.545 33.337 31.823 -0.051 0.000 0.987 54 V HN 0.431 nan 8.190 nan 0.000 0.436 55 V N 6.748 126.623 119.914 -0.065 0.000 2.347 55 V HA 0.473 4.593 4.120 0.000 0.000 0.280 55 V C -0.293 175.730 176.094 -0.119 0.000 1.021 55 V CA -0.385 61.879 62.300 -0.060 0.000 0.847 55 V CB 1.473 33.268 31.823 -0.047 0.000 0.990 55 V HN 0.670 nan 8.190 nan 0.000 0.444 56 I N 6.670 127.181 120.570 -0.097 0.000 2.339 56 I HA 0.570 4.740 4.170 0.000 0.000 0.290 56 I C 0.331 176.412 176.117 -0.060 0.000 0.994 56 I CA -0.077 61.116 61.300 -0.178 0.000 1.191 56 I CB 1.224 39.147 38.000 -0.130 0.000 1.343 56 I HN 0.663 nan 8.210 nan 0.000 0.458 57 R N 5.095 125.555 120.500 -0.068 0.000 2.686 57 R HA 0.973 5.313 4.340 0.000 0.000 0.283 57 R C -1.352 174.974 176.300 0.043 0.000 0.978 57 R CA -1.088 55.007 56.100 -0.008 0.000 0.897 57 R CB 1.891 32.179 30.300 -0.020 0.000 1.192 57 R HN 0.527 nan 8.270 nan 0.000 0.457 58 A N 2.428 125.278 122.820 0.050 0.000 2.311 58 A HA 0.314 4.634 4.320 0.000 0.000 0.306 58 A C -0.257 177.351 177.584 0.039 0.000 1.189 58 A CA -0.684 51.394 52.037 0.069 0.000 0.791 58 A CB 0.801 19.851 19.000 0.084 0.000 1.172 58 A HN 0.934 nan 8.150 nan 0.000 0.481 59 Q N 1.360 121.183 119.800 0.040 0.000 2.468 59 Q HA -0.227 4.113 4.340 0.000 0.000 0.289 59 Q C 0.927 176.936 176.000 0.015 0.000 1.299 59 Q CA 1.104 56.923 55.803 0.026 0.000 0.838 59 Q CB -1.993 26.758 28.738 0.022 0.000 1.195 59 Q HN 2.473 nan 8.270 nan 0.000 0.456 60 G N 0.143 108.952 108.800 0.014 0.000 2.160 60 G HA2 -0.351 3.609 3.960 0.000 0.000 0.251 60 G HA3 -0.351 3.609 3.960 0.000 0.000 0.251 60 G C -0.110 174.788 174.900 -0.005 0.000 1.008 60 G CA 0.874 45.976 45.100 0.004 0.000 0.724 60 G HN 0.361 nan 8.290 nan 0.000 0.514 61 K N 0.147 120.543 120.400 -0.006 0.000 2.378 61 K HA 0.493 4.813 4.320 0.000 0.000 0.252 61 K C -0.238 176.345 176.600 -0.029 0.000 0.931 61 K CA -0.828 55.448 56.287 -0.019 0.000 0.794 61 K CB 1.357 33.845 32.500 -0.019 0.000 1.181 61 K HN 0.171 nan 8.250 nan 0.000 0.425 62 E N 3.198 123.371 120.200 -0.045 0.000 2.316 62 E HA 0.037 4.387 4.350 0.000 0.000 0.275 62 E C -0.036 176.497 176.600 -0.112 0.000 1.029 62 E CA -0.082 56.280 56.400 -0.063 0.000 0.871 62 E CB 0.750 30.414 29.700 -0.061 0.000 1.022 62 E HN 0.432 nan 8.360 nan 0.000 0.418 63 K N 3.093 123.410 120.400 -0.139 0.000 2.367 63 K HA 0.120 4.440 4.320 0.000 0.000 0.198 63 K C -0.340 175.823 176.600 -0.730 0.000 1.132 63 K CA 0.629 56.712 56.287 -0.341 0.000 0.941 63 K CB 0.580 32.988 32.500 -0.152 0.000 1.052 63 K HN 0.459 nan 8.250 nan 0.000 0.507 64 Y N -0.390 119.889 120.300 -0.034 0.000 2.615 64 Y HA 0.454 5.004 4.550 0.000 0.000 0.341 64 Y C -0.322 175.548 175.900 -0.049 0.000 1.089 64 Y CA -1.139 56.939 58.100 -0.036 0.000 1.049 64 Y CB 2.199 40.638 38.460 -0.035 0.000 1.296 64 Y HN -0.230 nan 8.280 nan 0.000 0.470 65 R N 2.635 123.216 120.500 0.135 0.000 3.107 65 R HA 0.484 4.824 4.340 0.000 0.000 0.251 65 R C -2.464 173.870 176.300 0.057 0.000 1.818 65 R CA -0.100 56.033 56.100 0.054 0.000 1.228 65 R CB 0.146 30.456 30.300 0.015 0.000 1.459 65 R HN 0.731 nan 8.270 nan 0.000 0.520 66 L N 1.284 122.535 121.223 0.046 0.000 2.313 66 L HA 0.603 4.943 4.340 0.000 0.000 0.268 66 L C 0.572 177.447 176.870 0.007 0.000 1.010 66 L CA -1.257 53.599 54.840 0.028 0.000 0.814 66 L CB 1.823 43.891 42.059 0.016 0.000 1.304 66 L HN 0.474 nan 8.230 nan 0.000 0.441 67 S N 0.389 116.092 115.700 0.004 0.000 2.565 67 S HA 0.136 4.606 4.470 0.000 0.000 0.276 67 S C 0.660 175.258 174.600 -0.003 0.000 1.326 67 S CA -0.591 57.609 58.200 0.000 0.000 1.045 67 S CB 1.076 64.277 63.200 0.000 0.000 0.918 67 S HN 0.602 nan 8.310 nan 0.000 0.505 68 L N 2.269 123.491 121.223 -0.002 0.000 2.201 68 L HA 0.248 4.588 4.340 0.000 0.000 0.212 68 L C 1.044 177.914 176.870 -0.000 0.000 1.105 68 L CA 1.552 56.391 54.840 -0.002 0.000 0.775 68 L CB -0.581 41.478 42.059 -0.000 0.000 0.913 68 L HN 0.819 nan 8.230 nan 0.000 0.440 69 K N -0.195 120.205 120.400 0.000 0.000 2.172 69 K HA 0.542 4.862 4.320 0.000 0.000 0.276 69 K C -0.272 176.327 176.600 -0.001 0.000 1.013 69 K CA 0.217 56.504 56.287 0.001 0.000 0.913 69 K CB 0.587 33.088 32.500 0.002 0.000 1.055 69 K HN 0.304 nan 8.250 nan 0.000 0.461 70 G N 2.175 110.974 108.800 -0.001 0.000 2.368 70 G HA2 -0.106 3.854 3.960 0.000 0.000 0.302 70 G HA3 -0.106 3.854 3.960 0.000 0.000 0.302 70 G C -1.577 173.322 174.900 -0.003 0.000 1.329 70 G CA -1.066 44.032 45.100 -0.002 0.000 0.935 70 G HN 0.680 nan 8.290 nan 0.000 0.590 71 N N 0.053 118.751 118.700 -0.004 0.000 2.415 71 N HA 0.528 5.268 4.740 0.000 0.000 0.248 71 N C 0.848 176.355 175.510 -0.005 0.000 1.271 71 N CA 0.745 53.793 53.050 -0.004 0.000 0.913 71 N CB 0.988 39.472 38.487 -0.004 0.000 1.129 71 N HN 1.405 nan 8.380 nan 0.000 0.444 72 A N 2.640 125.458 122.820 -0.004 0.000 2.566 72 A HA 0.165 4.485 4.320 0.000 0.000 0.245 72 A C -0.093 177.486 177.584 -0.008 0.000 1.056 72 A CA 0.407 52.442 52.037 -0.003 0.000 0.757 72 A CB -0.165 18.834 19.000 -0.002 0.000 0.979 72 A HN 0.583 nan 8.150 nan 0.000 0.508 73 R N 2.357 122.850 120.500 -0.011 0.000 2.673 73 R HA 0.439 4.779 4.340 0.000 0.000 0.281 73 R C -1.746 174.543 176.300 -0.020 0.000 0.991 73 R CA -0.809 55.278 56.100 -0.022 0.000 0.896 73 R CB 1.859 32.138 30.300 -0.035 0.000 1.201 73 R HN 0.714 nan 8.270 nan 0.000 0.457 74 D N 1.197 121.580 120.400 -0.028 0.000 2.198 74 D HA 0.517 5.157 4.640 0.000 0.000 0.247 74 D C -0.699 175.570 176.300 -0.050 0.000 1.010 74 D CA -0.438 53.550 54.000 -0.020 0.000 0.880 74 D CB 1.839 42.627 40.800 -0.019 0.000 1.209 74 D HN 0.266 nan 8.370 nan 0.000 0.451 75 I N 0.925 121.482 120.570 -0.023 0.000 2.563 75 I HA 0.234 4.404 4.170 0.000 0.000 0.285 75 I C -1.244 174.897 176.117 0.041 0.000 1.123 75 I CA -0.071 61.177 61.300 -0.086 0.000 1.059 75 I CB 1.256 39.128 38.000 -0.214 0.000 1.229 75 I HN 0.141 nan 8.210 nan 0.000 0.442 76 S N 6.265 121.977 115.700 0.021 0.000 2.525 76 S HA 0.879 5.349 4.470 0.000 0.000 0.290 76 S C -0.629 174.060 174.600 0.149 0.000 1.152 76 S CA -0.639 57.604 58.200 0.072 0.000 1.072 76 S CB 1.679 64.897 63.200 0.030 0.000 1.027 76 S HN 0.662 nan 8.310 nan 0.000 0.500 77 V N 0.665 120.682 119.914 0.172 0.000 2.841 77 V HA 0.601 4.721 4.120 0.000 0.000 0.310 77 V C -0.865 175.303 176.094 0.123 0.000 1.090 77 V CA -1.110 61.307 62.300 0.195 0.000 0.930 77 V CB 1.297 33.284 31.823 0.273 0.000 1.014 77 V HN 0.778 nan 8.190 nan 0.000 0.425 78 L N 3.840 125.121 121.223 0.096 0.000 2.319 78 L HA 0.691 5.031 4.340 0.000 0.000 0.280 78 L C 1.144 178.051 176.870 0.062 0.000 1.099 78 L CA 0.751 55.629 54.840 0.063 0.000 0.828 78 L CB 1.062 43.149 42.059 0.047 0.000 1.150 78 L HN 1.075 nan 8.230 nan 0.000 0.442 79 G N 2.103 110.934 108.800 0.052 0.000 3.271 79 G HA2 0.160 4.120 3.960 0.000 0.000 0.174 79 G HA3 0.160 4.120 3.960 0.000 0.000 0.174 79 G C 0.584 175.504 174.900 0.033 0.000 1.385 79 G CA -0.197 44.933 45.100 0.050 0.000 0.979 79 G HN 0.607 nan 8.290 nan 0.000 0.610 80 K N -0.881 119.537 120.400 0.029 0.000 2.078 80 K HA 0.134 4.454 4.320 0.000 0.000 0.203 80 K C 2.243 178.852 176.600 0.015 0.000 1.043 80 K CA 0.658 56.957 56.287 0.020 0.000 0.960 80 K CB -0.021 32.491 32.500 0.019 0.000 0.761 80 K HN 0.195 nan 8.250 nan 0.000 0.448 81 K N -0.377 120.031 120.400 0.013 0.000 2.168 81 K HA 0.085 4.405 4.320 0.000 0.000 0.201 81 K C 0.790 177.394 176.600 0.007 0.000 1.049 81 K CA 1.308 57.600 56.287 0.008 0.000 0.974 81 K CB 0.888 33.391 32.500 0.004 0.000 0.792 81 K HN 0.344 nan 8.250 nan 0.000 0.463 82 G N -0.093 108.712 108.800 0.008 0.000 2.696 82 G HA2 0.275 4.235 3.960 0.000 0.000 0.151 82 G HA3 0.275 4.235 3.960 0.000 0.000 0.151 82 G C -1.368 173.537 174.900 0.009 0.000 1.197 82 G CA 0.045 45.149 45.100 0.006 0.000 1.053 82 G HN 0.111 nan 8.290 nan 0.000 0.546 83 V N -0.511 119.402 119.914 -0.002 0.000 2.667 83 V HA 0.884 5.004 4.120 0.000 0.000 0.308 83 V C -0.559 175.507 176.094 -0.046 0.000 1.048 83 V CA -0.191 62.107 62.300 -0.002 0.000 0.928 83 V CB 1.584 33.411 31.823 0.006 0.000 1.004 83 V HN 0.792 nan 8.190 nan 0.000 0.444 84 T N 3.766 118.280 114.554 -0.067 0.000 2.829 84 T HA 0.584 4.934 4.350 0.000 0.000 0.280 84 T C -0.277 174.261 174.700 -0.271 0.000 0.999 84 T CA -0.238 61.723 62.100 -0.232 0.000 0.983 84 T CB 1.492 70.163 68.868 -0.329 0.000 0.968 84 T HN 0.930 nan 8.240 nan 0.000 0.446 85 T N 3.465 117.804 114.554 -0.357 0.000 2.786 85 T HA 0.599 4.949 4.350 0.000 0.000 0.283 85 T C -0.825 173.661 174.700 -0.355 0.000 0.992 85 T CA -0.395 61.572 62.100 -0.222 0.000 0.954 85 T CB 0.196 68.995 68.868 -0.115 0.000 0.934 85 T HN 0.321 nan 8.240 nan 0.000 0.440 86 F N 1.862 121.797 119.950 -0.025 0.000 2.458 86 F HA 0.656 5.183 4.527 0.000 0.000 0.330 86 F C 0.676 176.455 175.800 -0.036 0.000 1.082 86 F CA -1.191 56.795 58.000 -0.023 0.000 0.995 86 F CB 1.508 40.497 39.000 -0.019 0.000 1.170 86 F HN 0.256 nan 8.300 nan 0.000 0.478 87 R N 2.979 123.572 120.500 0.154 0.000 2.562 87 R HA 0.724 5.064 4.340 0.000 0.000 0.298 87 R C -1.711 174.630 176.300 0.067 0.000 0.961 87 R CA -0.501 55.643 56.100 0.073 0.000 0.881 87 R CB 1.130 31.450 30.300 0.034 0.000 1.159 87 R HN 0.754 nan 8.270 nan 0.000 0.450 88 I N 4.510 125.101 120.570 0.034 0.000 2.382 88 I HA 0.346 4.516 4.170 0.000 0.000 0.286 88 I C -0.684 175.439 176.117 0.011 0.000 1.002 88 I CA -0.512 60.800 61.300 0.020 0.000 1.135 88 I CB 1.685 39.687 38.000 0.003 0.000 1.288 88 I HN 0.724 nan 8.210 nan 0.000 0.448 89 E N 4.599 124.807 120.200 0.012 0.000 2.375 89 E HA 0.343 4.693 4.350 0.000 0.000 0.280 89 E C -0.819 175.786 176.600 0.008 0.000 0.972 89 E CA -0.957 55.448 56.400 0.008 0.000 0.782 89 E CB 1.258 30.962 29.700 0.007 0.000 1.229 89 E HN 0.657 nan 8.360 nan 0.000 0.439 90 N N 1.117 119.821 118.700 0.006 0.000 2.721 90 N HA -0.288 4.452 4.740 0.000 0.000 0.249 90 N C 0.747 176.262 175.510 0.008 0.000 1.072 90 N CA 0.625 53.679 53.050 0.006 0.000 0.710 90 N CB -1.042 37.449 38.487 0.007 0.000 0.993 90 N HN 1.092 nan 8.380 nan 0.000 0.547 91 G N -0.845 107.960 108.800 0.007 0.000 2.184 91 G HA2 -0.330 3.630 3.960 0.000 0.000 0.264 91 G HA3 -0.330 3.630 3.960 0.000 0.000 0.264 91 G C -0.123 174.783 174.900 0.010 0.000 0.975 91 G CA 0.995 46.099 45.100 0.008 0.000 0.642 91 G HN 0.594 nan 8.290 nan 0.000 0.536 92 E N -1.237 118.971 120.200 0.013 0.000 2.281 92 E HA 0.713 5.063 4.350 0.000 0.000 0.262 92 E C -0.499 176.115 176.600 0.024 0.000 0.933 92 E CA -0.941 55.470 56.400 0.018 0.000 0.809 92 E CB 2.726 32.438 29.700 0.019 0.000 1.242 92 E HN 0.192 nan 8.360 nan 0.000 0.418 93 V N 1.459 121.393 119.914 0.033 0.000 2.709 93 V HA 0.536 4.656 4.120 0.000 0.000 0.308 93 V C -0.630 175.514 176.094 0.084 0.000 1.062 93 V CA -0.811 61.522 62.300 0.055 0.000 0.901 93 V CB 1.592 33.437 31.823 0.037 0.000 1.003 93 V HN 0.723 nan 8.190 nan 0.000 0.425 94 K N 1.837 122.309 120.400 0.120 0.000 2.579 94 K HA 0.787 5.107 4.320 0.000 0.000 0.284 94 K C -1.919 174.764 176.600 0.137 0.000 0.990 94 K CA -0.948 55.409 56.287 0.117 0.000 0.880 94 K CB 2.226 34.761 32.500 0.057 0.000 1.488 94 K HN 0.216 nan 8.250 nan 0.000 0.425 95 V N 2.361 122.310 119.914 0.059 0.000 2.406 95 V HA 0.063 4.183 4.120 0.000 0.000 0.272 95 V C 0.931 176.964 176.094 -0.101 0.000 1.043 95 V CA -0.476 61.755 62.300 -0.115 0.000 0.915 95 V CB 1.209 32.921 31.823 -0.184 0.000 0.988 95 V HN 0.727 nan 8.190 nan 0.000 0.466 96 V N 3.716 123.555 119.914 -0.126 0.000 2.788 96 V HA 0.127 4.247 4.120 0.000 0.000 0.251 96 V C 0.744 176.780 176.094 -0.097 0.000 1.068 96 V CA 1.290 63.540 62.300 -0.084 0.000 1.090 96 V CB -0.089 31.695 31.823 -0.064 0.000 0.710 96 V HN 0.997 nan 8.190 nan 0.000 0.467 97 E N -1.669 118.442 120.200 -0.149 0.000 2.419 97 E HA 0.426 4.776 4.350 0.000 0.000 0.285 97 E C -1.174 175.324 176.600 -0.170 0.000 1.079 97 E CA -0.026 56.299 56.400 -0.125 0.000 0.864 97 E CB 1.819 31.465 29.700 -0.090 0.000 1.216 97 E HN 0.055 nan 8.360 nan 0.000 0.428 98 S N 1.167 116.791 115.700 -0.127 0.000 2.819 98 S HA 0.618 5.088 4.470 0.000 0.000 0.299 98 S C -0.768 173.790 174.600 -0.070 0.000 1.192 98 S CA -0.077 58.051 58.200 -0.121 0.000 0.847 98 S CB 1.028 64.148 63.200 -0.133 0.000 1.224 98 S HN 0.695 nan 8.310 nan 0.000 0.537 99 V N 0.937 120.821 119.914 -0.050 0.000 3.319 99 V HA 0.482 4.602 4.120 0.000 0.000 0.303 99 V C 0.235 176.313 176.094 -0.026 0.000 1.094 99 V CA -0.238 62.044 62.300 -0.031 0.000 1.106 99 V CB -0.069 31.743 31.823 -0.018 0.000 1.099 99 V HN 0.983 nan 8.190 nan 0.000 0.476 100 E N 1.446 121.635 120.200 -0.019 0.000 2.415 100 E HA 0.443 4.793 4.350 0.000 0.000 0.263 100 E C 0.894 177.487 176.600 -0.012 0.000 0.995 100 E CA 0.092 56.483 56.400 -0.015 0.000 0.915 100 E CB 0.266 29.959 29.700 -0.011 0.000 0.951 100 E HN 1.747 nan 8.360 nan 0.000 0.449 101 G N 3.266 112.059 108.800 -0.011 0.000 2.238 101 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 101 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 101 G C -0.284 174.611 174.900 -0.008 0.000 0.996 101 G CA -0.012 45.083 45.100 -0.007 0.000 0.632 101 G HN 0.634 nan 8.290 nan 0.000 0.503 102 D N 1.879 122.271 120.400 -0.014 0.000 2.402 102 D HA 0.446 5.086 4.640 0.000 0.000 0.235 102 D C 1.883 178.172 176.300 -0.017 0.000 1.226 102 D CA 0.755 54.746 54.000 -0.015 0.000 0.918 102 D CB 0.936 41.719 40.800 -0.028 0.000 1.043 102 D HN 0.388 nan 8.370 nan 0.000 0.506 103 T N -1.813 112.736 114.554 -0.008 0.000 3.118 103 T HA -0.119 4.231 4.350 0.000 0.000 0.260 103 T C 2.186 176.884 174.700 -0.004 0.000 1.139 103 T CA 0.154 62.250 62.100 -0.006 0.000 1.085 103 T CB -0.703 68.165 68.868 -0.000 0.000 0.934 103 T HN 0.576 nan 8.240 nan 0.000 0.518 104 c N 1.786 120.385 118.600 -0.002 0.000 2.401 104 c HA -0.021 4.549 4.570 0.000 0.000 0.286 104 c C 2.597 176.683 174.090 -0.007 0.000 1.332 104 c CA 0.053 56.388 56.329 0.009 0.000 1.795 104 c CB -2.201 40.322 42.510 0.023 0.000 1.922 104 c HN 0.570 nan 8.230 nan 0.000 0.520 105 V N -0.081 119.815 119.914 -0.031 0.000 2.759 105 V HA -0.110 4.010 4.120 0.000 0.000 0.256 105 V C 1.924 178.007 176.094 -0.018 0.000 1.080 105 V CA 2.308 64.584 62.300 -0.041 0.000 1.101 105 V CB -1.322 30.469 31.823 -0.053 0.000 0.698 105 V HN 0.697 nan 8.190 nan 0.000 0.477 106 N N 1.040 119.734 118.700 -0.008 0.000 2.422 106 N HA 0.343 5.083 4.740 0.000 0.000 0.181 106 N C 0.845 176.359 175.510 0.007 0.000 1.080 106 N CA 0.391 53.440 53.050 -0.002 0.000 0.893 106 N CB 0.048 38.534 38.487 -0.001 0.000 0.973 106 N HN 0.602 nan 8.380 nan 0.000 0.456 107 A N 2.966 125.794 122.820 0.013 0.000 2.492 107 A HA 0.179 4.499 4.320 0.000 0.000 0.254 107 A C -1.881 175.719 177.584 0.026 0.000 1.091 107 A CA -1.068 50.983 52.037 0.023 0.000 0.768 107 A CB -0.050 18.971 19.000 0.035 0.000 1.028 107 A HN 0.089 nan 8.150 nan 0.000 0.498 108 P HA 0.136 nan 4.420 nan 0.000 0.269 108 P C -2.634 174.684 177.300 0.030 0.000 1.217 108 P CA -0.911 62.202 63.100 0.022 0.000 0.783 108 P CB -0.401 31.309 31.700 0.018 0.000 0.898 109 P HA 0.144 nan 4.420 nan 0.000 0.271 109 P C -0.082 177.236 177.300 0.030 0.000 1.220 109 P CA 0.191 63.311 63.100 0.034 0.000 0.768 109 P CB 0.343 32.060 31.700 0.028 0.000 0.848 110 I N 0.144 120.734 120.570 0.034 0.000 2.488 110 I HA 0.487 4.657 4.170 0.000 0.000 0.299 110 I C 0.570 176.699 176.117 0.020 0.000 0.984 110 I CA -0.604 60.711 61.300 0.025 0.000 1.250 110 I CB 1.828 39.843 38.000 0.025 0.000 1.389 110 I HN 0.316 nan 8.210 nan 0.000 0.488 111 S N 2.160 117.870 115.700 0.016 0.000 2.820 111 S HA 0.322 4.792 4.470 0.000 0.000 0.265 111 S C 0.076 174.683 174.600 0.012 0.000 1.043 111 S CA -0.606 57.602 58.200 0.014 0.000 1.245 111 S CB 0.157 63.365 63.200 0.014 0.000 1.187 111 S HN 0.650 nan 8.310 nan 0.000 0.673 112 K N 3.008 123.416 120.400 0.013 0.000 2.259 112 K HA 0.560 4.880 4.320 0.000 0.000 0.252 112 K C -3.111 173.496 176.600 0.011 0.000 0.936 112 K CA -2.540 53.755 56.287 0.014 0.000 0.810 112 K CB 1.365 33.874 32.500 0.016 0.000 1.143 112 K HN 0.097 nan 8.250 nan 0.000 0.427 113 P HA -0.086 nan 4.420 nan 0.000 0.267 113 P C 0.726 178.031 177.300 0.008 0.000 1.201 113 P CA 0.846 63.951 63.100 0.008 0.000 0.775 113 P CB 0.503 32.211 31.700 0.012 0.000 0.854 114 G N 0.928 109.730 108.800 0.004 0.000 2.299 114 G HA2 -0.212 3.748 3.960 0.000 0.000 0.237 114 G HA3 -0.212 3.748 3.960 0.000 0.000 0.237 114 G C 0.184 175.086 174.900 0.004 0.000 1.027 114 G CA 0.464 45.567 45.100 0.004 0.000 0.619 114 G HN 0.873 nan 8.290 nan 0.000 0.513 115 Q N 0.640 120.443 119.800 0.006 0.000 2.193 115 Q HA 0.767 5.107 4.340 0.000 0.000 0.246 115 Q C -0.020 175.982 176.000 0.005 0.000 0.959 115 Q CA -0.318 55.490 55.803 0.008 0.000 0.904 115 Q CB 1.606 30.351 28.738 0.012 0.000 1.238 115 Q HN 0.672 nan 8.270 nan 0.000 0.469 116 K N -0.120 120.286 120.400 0.011 0.000 2.499 116 K HA 0.605 4.925 4.320 0.000 0.000 0.284 116 K C -1.445 175.176 176.600 0.034 0.000 1.039 116 K CA -0.972 55.322 56.287 0.012 0.000 0.873 116 K CB 1.157 33.658 32.500 0.001 0.000 1.545 116 K HN 0.622 nan 8.250 nan 0.000 0.402 117 I N 1.372 121.975 120.570 0.056 0.000 2.497 117 I HA 0.193 4.363 4.170 0.000 0.000 0.284 117 I C -1.014 175.179 176.117 0.126 0.000 1.060 117 I CA -0.658 60.701 61.300 0.098 0.000 1.071 117 I CB 2.232 40.322 38.000 0.150 0.000 1.216 117 I HN 0.730 nan 8.210 nan 0.000 0.442 118 T N 5.202 119.813 114.554 0.095 0.000 2.794 118 T HA 0.412 4.762 4.350 0.000 0.000 0.280 118 T C -0.632 174.123 174.700 0.093 0.000 0.987 118 T CA -0.314 61.844 62.100 0.096 0.000 0.993 118 T CB 0.552 69.455 68.868 0.058 0.000 0.939 118 T HN 0.620 nan 8.240 nan 0.000 0.449 119 c N 6.506 125.172 118.600 0.110 0.000 2.203 119 c HA 0.399 4.969 4.570 0.000 0.000 0.325 119 c C 1.707 175.828 174.090 0.052 0.000 1.156 119 c CA -0.834 55.536 56.329 0.069 0.000 1.597 119 c CB -0.478 42.069 42.510 0.062 0.000 2.148 119 c HN 1.025 nan 8.230 nan 0.000 0.472 120 K N 1.092 121.514 120.400 0.035 0.000 2.148 120 K HA -0.143 4.177 4.320 0.000 0.000 0.204 120 K C 1.536 178.149 176.600 0.022 0.000 1.050 120 K CA 1.409 57.712 56.287 0.027 0.000 0.942 120 K CB 0.225 32.737 32.500 0.021 0.000 0.724 120 K HN 0.543 nan 8.250 nan 0.000 0.446 121 E N 0.503 120.713 120.200 0.017 0.000 2.086 121 E HA -0.080 4.270 4.350 0.000 0.000 0.190 121 E C 1.443 178.052 176.600 0.014 0.000 0.975 121 E CA 0.938 57.345 56.400 0.011 0.000 0.813 121 E CB -0.045 29.657 29.700 0.004 0.000 0.768 121 E HN 0.130 nan 8.360 nan 0.000 0.457 122 N N 0.173 118.884 118.700 0.018 0.000 2.373 122 N HA -0.040 4.700 4.740 0.000 0.000 0.181 122 N C -0.491 175.044 175.510 0.042 0.000 1.082 122 N CA 0.300 53.364 53.050 0.024 0.000 0.885 122 N CB 0.277 38.772 38.487 0.015 0.000 0.977 122 N HN -0.153 nan 8.380 nan 0.000 0.462 123 K N -0.205 120.223 120.400 0.047 0.000 3.192 123 K HA -0.128 4.192 4.320 0.000 0.000 0.278 123 K C -0.532 176.115 176.600 0.079 0.000 1.164 123 K CA 1.069 57.387 56.287 0.053 0.000 0.816 123 K CB -2.967 29.556 32.500 0.039 0.000 1.256 123 K HN 0.561 nan 8.250 nan 0.000 0.497 124 T N -1.711 112.915 114.554 0.121 0.000 2.912 124 T HA 0.739 5.089 4.350 0.000 0.000 0.288 124 T C -0.273 174.583 174.700 0.260 0.000 1.030 124 T CA -0.651 61.570 62.100 0.202 0.000 1.020 124 T CB 3.011 72.057 68.868 0.297 0.000 1.056 124 T HN 0.275 nan 8.240 nan 0.000 0.480 125 E N 0.406 120.722 120.200 0.193 0.000 2.375 125 E HA 0.608 4.958 4.350 0.000 0.000 0.280 125 E C -1.779 174.675 176.600 -0.242 0.000 0.972 125 E CA -1.546 54.906 56.400 0.086 0.000 0.782 125 E CB 1.552 31.280 29.700 0.048 0.000 1.229 125 E HN 0.900 nan 8.360 nan 0.000 0.439 126 A N 3.326 125.950 122.820 -0.326 0.000 2.285 126 A HA 0.530 4.850 4.320 0.000 0.000 0.310 126 A C -0.805 176.677 177.584 -0.169 0.000 1.266 126 A CA -0.891 50.871 52.037 -0.459 0.000 0.832 126 A CB 0.619 19.182 19.000 -0.727 0.000 1.163 126 A HN 0.554 nan 8.150 nan 0.000 0.499 127 K N 3.373 123.695 120.400 -0.129 0.000 2.270 127 K HA 0.660 4.980 4.320 0.000 0.000 0.255 127 K C -0.971 175.597 176.600 -0.052 0.000 0.936 127 K CA -0.699 55.550 56.287 -0.064 0.000 0.809 127 K CB 1.647 34.120 32.500 -0.046 0.000 1.131 127 K HN 0.387 nan 8.250 nan 0.000 0.427 128 I N 3.486 124.038 120.570 -0.030 0.000 2.371 128 I HA 0.205 4.375 4.170 0.000 0.000 0.290 128 I C 0.311 176.420 176.117 -0.013 0.000 1.028 128 I CA -0.663 60.626 61.300 -0.019 0.000 1.345 128 I CB 0.721 38.716 38.000 -0.007 0.000 1.407 128 I HN 0.620 nan 8.210 nan 0.000 0.501 129 V N 5.010 124.917 119.914 -0.011 0.000 3.049 129 V HA 0.565 4.685 4.120 0.000 0.000 0.309 129 V C -0.779 175.315 176.094 0.000 0.000 1.148 129 V CA -1.033 61.263 62.300 -0.006 0.000 0.990 129 V CB 2.465 34.280 31.823 -0.013 0.000 1.039 129 V HN 0.486 nan 8.190 nan 0.000 0.430 130 L N 2.415 123.641 121.223 0.006 0.000 2.261 130 L HA 0.494 4.834 4.340 0.000 0.000 0.289 130 L C -0.528 176.349 176.870 0.011 0.000 1.059 130 L CA 0.000 54.849 54.840 0.015 0.000 0.816 130 L CB 0.918 42.992 42.059 0.025 0.000 1.191 130 L HN 0.827 nan 8.230 nan 0.000 0.431 131 D N 3.037 123.443 120.400 0.010 0.000 2.443 131 D HA 0.064 4.704 4.640 0.000 0.000 0.221 131 D C -0.078 176.230 176.300 0.015 0.000 1.097 131 D CA -0.291 53.712 54.000 0.005 0.000 0.865 131 D CB 0.591 41.389 40.800 -0.003 0.000 1.034 131 D HN 0.193 nan 8.370 nan 0.000 0.511 132 N N 3.682 122.396 118.700 0.024 0.000 2.482 132 N HA 0.127 4.867 4.740 0.000 0.000 0.242 132 N C 0.161 175.687 175.510 0.026 0.000 1.100 132 N CA 0.099 53.177 53.050 0.048 0.000 0.946 132 N CB 0.595 39.132 38.487 0.082 0.000 1.227 132 N HN 0.423 nan 8.380 nan 0.000 0.508 133 K N 2.561 122.958 120.400 -0.006 0.000 2.435 133 K HA 0.235 4.555 4.320 0.000 0.000 0.199 133 K C 1.273 177.813 176.600 -0.101 0.000 1.153 133 K CA -0.118 56.146 56.287 -0.038 0.000 0.974 133 K CB 0.717 33.191 32.500 -0.044 0.000 0.997 133 K HN 0.333 nan 8.250 nan 0.000 0.547 134 I N 0.355 120.824 120.570 -0.169 0.000 2.286 134 I HA -0.088 4.082 4.170 0.000 0.000 0.245 134 I C 0.679 176.383 176.117 -0.688 0.000 1.104 134 I CA 1.549 62.565 61.300 -0.473 0.000 1.397 134 I CB -0.295 37.356 38.000 -0.582 0.000 1.072 134 I HN -0.016 nan 8.210 nan 0.000 0.417 135 F N 1.232 121.217 119.950 0.058 0.000 2.564 135 F HA 0.372 4.899 4.527 0.000 0.000 0.329 135 F C -2.375 173.546 175.800 0.202 0.000 1.458 135 F CA -1.953 56.123 58.000 0.128 0.000 1.117 135 F CB 0.256 39.310 39.000 0.090 0.000 1.383 135 F HN -0.163 nan 8.300 nan 0.000 0.571 136 P HA 0.146 nan 4.420 nan 0.000 0.264 136 P C 0.877 178.234 177.300 0.094 0.000 1.193 136 P CA 1.018 64.199 63.100 0.134 0.000 0.763 136 P CB 0.769 32.506 31.700 0.062 0.000 0.810 137 G N 0.920 109.705 108.800 -0.025 0.000 2.132 137 G HA2 -0.220 3.740 3.960 0.000 0.000 0.234 137 G HA3 -0.220 3.740 3.960 0.000 0.000 0.234 137 G C -0.542 174.053 174.900 -0.508 0.000 0.989 137 G CA -0.365 44.584 45.100 -0.252 0.000 0.676 137 G HN 0.474 nan 8.290 nan 0.000 0.522 138 Y N -0.843 119.513 120.300 0.094 0.000 2.571 138 Y HA 0.707 5.257 4.550 0.000 0.000 0.341 138 Y C 0.311 176.256 175.900 0.074 0.000 1.076 138 Y CA -0.818 57.332 58.100 0.084 0.000 1.029 138 Y CB 1.918 40.422 38.460 0.074 0.000 1.308 138 Y HN 0.542 nan 8.280 nan 0.000 0.461 139 I N 0.273 120.990 120.570 0.245 0.000 2.827 139 I HA 0.682 4.852 4.170 0.000 0.000 0.298 139 I C -2.080 174.143 176.117 0.175 0.000 1.235 139 I CA -0.970 60.432 61.300 0.169 0.000 1.021 139 I CB 2.240 40.320 38.000 0.133 0.000 1.259 139 I HN 0.482 nan 8.210 nan 0.000 0.427 140 L N 5.736 127.060 121.223 0.169 0.000 2.334 140 L HA 0.731 5.071 4.340 0.000 0.000 0.272 140 L C -0.421 176.643 176.870 0.323 0.000 1.020 140 L CA -1.019 53.965 54.840 0.240 0.000 0.812 140 L CB 1.957 44.133 42.059 0.194 0.000 1.264 140 L HN 0.652 nan 8.230 nan 0.000 0.439 141 I N -1.003 119.781 120.570 0.356 0.000 2.722 141 I HA 0.513 4.683 4.170 0.000 0.000 0.295 141 I C -1.146 174.976 176.117 0.009 0.000 1.161 141 I CA -0.881 60.529 61.300 0.184 0.000 1.032 141 I CB 2.334 40.406 38.000 0.120 0.000 1.244 141 I HN 0.525 nan 8.210 nan 0.000 0.421 142 K N 4.120 124.260 120.400 -0.433 0.000 2.265 142 K HA 0.874 5.194 4.320 0.000 0.000 0.267 142 K C -1.053 175.375 176.600 -0.286 0.000 0.994 142 K CA -0.290 55.542 56.287 -0.758 0.000 0.860 142 K CB 1.657 33.306 32.500 -1.420 0.000 1.099 142 K HN 0.977 nan 8.250 nan 0.000 0.448 143 A N 2.807 125.577 122.820 -0.084 0.000 2.566 143 A HA 0.215 4.535 4.320 0.000 0.000 0.290 143 A C -1.924 175.724 177.584 0.107 0.000 1.071 143 A CA -0.779 51.263 52.037 0.010 0.000 0.658 143 A CB 0.908 19.911 19.000 0.006 0.000 1.285 143 A HN 0.848 nan 8.150 nan 0.000 0.427 144 H N 1.632 120.699 119.070 -0.004 0.000 2.705 144 H HA 0.475 5.031 4.556 0.000 0.000 0.291 144 H C -0.580 174.729 175.328 -0.032 0.000 1.085 144 H CA -0.265 55.786 56.048 0.006 0.000 1.357 144 H CB 0.692 30.446 29.762 -0.014 0.000 1.419 144 H HN 0.656 nan 8.280 nan 0.000 0.462 145 M N 6.546 125.927 119.600 -0.366 0.000 2.200 145 M HA 0.122 4.602 4.480 0.000 0.000 0.355 145 M C -0.714 175.366 176.300 -0.367 0.000 1.283 145 M CA 0.032 55.104 55.300 -0.381 0.000 1.124 145 M CB 0.125 32.423 32.600 -0.503 0.000 1.625 145 M HN 0.826 nan 8.290 nan 0.000 0.463 146 N N 2.055 120.633 118.700 -0.202 0.000 2.927 146 N HA 0.262 5.002 4.740 0.000 0.000 0.248 146 N C -0.646 174.816 175.510 -0.081 0.000 1.443 146 N CA -0.570 52.413 53.050 -0.111 0.000 0.870 146 N CB 0.362 38.847 38.487 -0.003 0.000 1.444 146 N HN 0.465 nan 8.380 nan 0.000 0.519 147 D N 0.549 120.918 120.400 -0.052 0.000 2.149 147 D HA -0.135 4.505 4.640 0.000 0.000 0.198 147 D C 1.454 177.733 176.300 -0.035 0.000 0.990 147 D CA 1.512 55.486 54.000 -0.044 0.000 0.839 147 D CB 0.164 40.946 40.800 -0.030 0.000 0.948 147 D HN 0.660 nan 8.370 nan 0.000 0.460 148 K N -0.021 120.366 120.400 -0.022 0.000 2.057 148 K HA -0.127 4.194 4.320 0.000 0.000 0.206 148 K C 2.052 178.640 176.600 -0.020 0.000 1.050 148 K CA 0.615 56.893 56.287 -0.015 0.000 0.935 148 K CB -0.138 32.360 32.500 -0.003 0.000 0.715 148 K HN 0.019 nan 8.250 nan 0.000 0.439 149 L N 1.343 122.549 121.223 -0.028 0.000 2.027 149 L HA -0.089 4.251 4.340 0.000 0.000 0.206 149 L C 2.014 178.853 176.870 -0.053 0.000 1.074 149 L CA 1.400 56.217 54.840 -0.037 0.000 0.745 149 L CB -0.491 41.537 42.059 -0.051 0.000 0.898 149 L HN 0.264 nan 8.230 nan 0.000 0.433 150 L N -1.367 119.811 121.223 -0.075 0.000 2.042 150 L HA -0.263 4.077 4.340 0.000 0.000 0.210 150 L C 2.393 179.234 176.870 -0.048 0.000 1.076 150 L CA 1.618 56.410 54.840 -0.080 0.000 0.749 150 L CB -0.139 41.863 42.059 -0.095 0.000 0.893 150 L HN 0.411 nan 8.230 nan 0.000 0.432 151 M N -0.908 118.669 119.600 -0.037 0.000 2.394 151 M HA -0.047 4.433 4.480 0.000 0.000 0.264 151 M C 1.947 178.240 176.300 -0.012 0.000 1.073 151 M CA 1.576 56.862 55.300 -0.024 0.000 1.111 151 M CB -0.374 32.213 32.600 -0.020 0.000 1.401 151 M HN 0.274 nan 8.290 nan 0.000 0.448 152 A N -0.655 122.157 122.820 -0.012 0.000 2.021 152 A HA 0.047 4.367 4.320 0.000 0.000 0.216 152 A C 1.894 179.482 177.584 0.006 0.000 1.163 152 A CA 0.662 52.697 52.037 -0.002 0.000 0.676 152 A CB -0.518 18.480 19.000 -0.004 0.000 0.818 152 A HN 0.394 nan 8.150 nan 0.000 0.453 153 I N 0.052 120.622 120.570 0.000 0.000 2.202 153 I HA -0.170 4.000 4.170 0.000 0.000 0.242 153 I C 2.473 178.613 176.117 0.039 0.000 1.091 153 I CA 1.338 62.647 61.300 0.016 0.000 1.368 153 I CB -1.207 36.792 38.000 -0.001 0.000 1.058 153 I HN 0.421 nan 8.210 nan 0.000 0.410 154 E N 1.420 121.637 120.200 0.027 0.000 2.038 154 E HA -0.263 4.087 4.350 0.000 0.000 0.195 154 E C 2.205 178.848 176.600 0.072 0.000 1.000 154 E CA 1.391 57.820 56.400 0.049 0.000 0.803 154 E CB -0.053 29.650 29.700 0.005 0.000 0.750 154 E HN 0.346 nan 8.360 nan 0.000 0.448 155 K N 0.150 120.573 120.400 0.038 0.000 2.044 155 K HA -0.092 4.228 4.320 0.000 0.000 0.210 155 K C 0.279 176.895 176.600 0.026 0.000 1.049 155 K CA 1.263 57.568 56.287 0.030 0.000 0.927 155 K CB -0.272 32.236 32.500 0.014 0.000 0.713 155 K HN 0.042 nan 8.250 nan 0.000 0.443 156 T N 3.244 117.815 114.554 0.027 0.000 2.750 156 T HA -0.039 4.311 4.350 0.000 0.000 0.277 156 T C -1.961 172.737 174.700 -0.003 0.000 0.996 156 T CA -0.911 61.200 62.100 0.018 0.000 1.195 156 T CB 0.762 69.651 68.868 0.036 0.000 0.963 156 T HN 0.170 nan 8.240 nan 0.000 0.516 157 P HA -0.253 nan 4.420 nan 0.000 0.214 157 P C 1.250 178.381 177.300 -0.283 0.000 0.989 157 P CA 1.474 64.448 63.100 -0.209 0.000 1.008 157 P CB 0.002 31.534 31.700 -0.279 0.000 0.747 158 H N -2.009 117.032 119.070 -0.048 0.000 2.543 158 H HA 0.170 4.726 4.556 0.000 0.000 0.269 158 H C 0.211 175.511 175.328 -0.048 0.000 1.005 158 H CA 0.220 56.223 56.048 -0.074 0.000 1.146 158 H CB -0.526 29.205 29.762 -0.052 0.000 1.353 158 H HN 0.033 nan 8.280 nan 0.000 0.595 159 V N 1.224 121.183 119.914 0.075 0.000 2.532 159 V HA 0.151 4.271 4.120 0.000 0.000 0.295 159 V C -0.344 175.899 176.094 0.247 0.000 1.041 159 V CA -0.518 61.856 62.300 0.124 0.000 0.926 159 V CB 2.072 33.960 31.823 0.108 0.000 0.992 159 V HN 0.028 nan 8.190 nan 0.000 0.457 160 F N 6.351 126.302 119.950 0.001 0.000 2.931 160 F HA 0.536 5.063 4.527 0.000 0.000 0.375 160 F C 0.141 175.943 175.800 0.002 0.000 1.243 160 F CA -1.170 56.827 58.000 -0.006 0.000 1.206 160 F CB 0.371 39.362 39.000 -0.014 0.000 1.643 160 F HN 0.764 nan 8.300 nan 0.000 0.593 161 R N 2.252 122.789 120.500 0.062 0.000 1.052 161 R HA -0.158 4.183 4.340 0.000 0.000 0.427 161 R C -3.302 173.023 176.300 0.042 0.000 1.365 161 R CA -0.342 55.754 56.100 -0.007 0.000 1.346 161 R CB -1.678 28.562 30.300 -0.099 0.000 3.713 161 R HN 0.293 nan 8.270 nan 0.000 0.503 162 P HA 0.194 nan 4.420 nan 0.000 0.277 162 P C -0.514 176.840 177.300 0.090 0.000 1.271 162 P CA -0.810 62.330 63.100 0.066 0.000 0.795 162 P CB 0.613 32.315 31.700 0.003 0.000 1.101 163 V N 2.154 122.152 119.914 0.140 0.000 2.555 163 V HA 0.389 4.509 4.120 0.000 0.000 0.286 163 V C 0.479 176.632 176.094 0.100 0.000 1.044 163 V CA 0.636 63.016 62.300 0.133 0.000 1.026 163 V CB -0.347 31.560 31.823 0.139 0.000 0.981 163 V HN 0.531 nan 8.190 nan 0.000 0.480 164 M N 4.340 123.981 119.600 0.068 0.000 2.534 164 M HA 0.779 5.259 4.480 0.000 0.000 0.280 164 M C -2.127 174.194 176.300 0.034 0.000 1.217 164 M CA -0.734 54.597 55.300 0.052 0.000 0.893 164 M CB 2.235 34.854 32.600 0.031 0.000 1.730 164 M HN 0.188 nan 8.290 nan 0.000 0.483 165 V N 1.295 121.227 119.914 0.031 0.000 2.680 165 V HA 0.741 4.861 4.120 0.000 0.000 0.309 165 V C 0.917 177.019 176.094 0.014 0.000 1.052 165 V CA 0.573 62.885 62.300 0.020 0.000 0.908 165 V CB 1.650 33.484 31.823 0.019 0.000 1.001 165 V HN 1.248 nan 8.190 nan 0.000 0.431 166 G N 3.190 111.995 108.800 0.007 0.000 2.305 166 G HA2 0.023 3.983 3.960 0.000 0.000 0.287 166 G HA3 0.023 3.983 3.960 0.000 0.000 0.287 166 G C 1.212 176.111 174.900 -0.001 0.000 1.036 166 G CA 0.905 46.007 45.100 0.003 0.000 0.887 166 G HN 2.373 nan 8.290 nan 0.000 0.505 167 G N -1.670 107.127 108.800 -0.005 0.000 2.184 167 G HA2 -0.299 3.662 3.960 0.000 0.000 0.264 167 G HA3 -0.299 3.662 3.960 0.000 0.000 0.264 167 G C 0.328 175.220 174.900 -0.013 0.000 0.975 167 G CA 1.302 46.394 45.100 -0.013 0.000 0.642 167 G HN 1.071 nan 8.290 nan 0.000 0.536 168 K N 0.715 121.115 120.400 -0.000 0.000 2.270 168 K HA 0.496 4.816 4.320 0.000 0.000 0.255 168 K C -2.786 173.833 176.600 0.032 0.000 0.936 168 K CA -2.221 54.069 56.287 0.006 0.000 0.809 168 K CB 2.422 34.930 32.500 0.014 0.000 1.131 168 K HN -0.066 nan 8.250 nan 0.000 0.427 169 P HA -0.016 nan 4.420 nan 0.000 0.269 169 P C -0.719 176.716 177.300 0.226 0.000 1.209 169 P CA -0.346 62.821 63.100 0.113 0.000 0.776 169 P CB 0.516 32.205 31.700 -0.020 0.000 0.876 170 V N 5.718 125.763 119.914 0.217 0.000 2.368 170 V HA 0.210 4.330 4.120 0.000 0.000 0.266 170 V C -1.944 174.187 176.094 0.062 0.000 1.045 170 V CA -1.534 60.842 62.300 0.126 0.000 0.899 170 V CB 0.548 32.408 31.823 0.062 0.000 1.006 170 V HN 0.552 nan 8.190 nan 0.000 0.470 171 P HA 0.376 nan 4.420 nan 0.000 0.275 171 P C -0.753 176.426 177.300 -0.202 0.000 1.228 171 P CA -0.201 62.686 63.100 -0.354 0.000 0.786 171 P CB 0.709 32.275 31.700 -0.222 0.000 0.927 172 L N 1.781 122.881 121.223 -0.205 0.000 2.333 172 L HA 0.495 4.835 4.340 0.000 0.000 0.269 172 L C 0.475 177.314 176.870 -0.051 0.000 1.010 172 L CA -1.305 53.473 54.840 -0.103 0.000 0.818 172 L CB 1.315 43.317 42.059 -0.095 0.000 1.306 172 L HN 0.121 nan 8.230 nan 0.000 0.430 173 K N 1.714 122.075 120.400 -0.066 0.000 2.339 173 K HA 0.022 4.342 4.320 0.000 0.000 0.286 173 K C 0.742 177.311 176.600 -0.053 0.000 1.050 173 K CA 0.136 56.400 56.287 -0.037 0.000 0.956 173 K CB 1.484 33.953 32.500 -0.052 0.000 0.990 173 K HN 0.630 nan 8.250 nan 0.000 0.475 174 E N 2.325 122.562 120.200 0.061 0.000 2.153 174 E HA -0.224 4.126 4.350 0.000 0.000 0.194 174 E C 1.060 177.614 176.600 -0.078 0.000 0.988 174 E CA 1.102 57.540 56.400 0.064 0.000 0.811 174 E CB 0.361 30.250 29.700 0.315 0.000 0.746 174 E HN 0.407 nan 8.360 nan 0.000 0.466 175 E N 0.956 121.129 120.200 -0.045 0.000 2.107 175 E HA -0.154 4.196 4.350 0.000 0.000 0.191 175 E C 1.598 178.136 176.600 -0.102 0.000 0.982 175 E CA 1.019 57.384 56.400 -0.057 0.000 0.809 175 E CB 0.084 29.765 29.700 -0.031 0.000 0.756 175 E HN 0.415 nan 8.360 nan 0.000 0.459 176 E N -0.359 119.769 120.200 -0.121 0.000 2.216 176 E HA -0.055 4.295 4.350 0.000 0.000 0.192 176 E C 2.098 178.571 176.600 -0.211 0.000 0.988 176 E CA 0.464 56.782 56.400 -0.136 0.000 0.834 176 E CB 0.316 29.947 29.700 -0.116 0.000 0.772 176 E HN 0.047 nan 8.360 nan 0.000 0.479 177 V N 1.554 121.274 119.914 -0.322 0.000 2.323 177 V HA -0.252 3.868 4.120 0.000 0.000 0.244 177 V C 2.189 178.021 176.094 -0.436 0.000 1.041 177 V CA 1.712 63.708 62.300 -0.507 0.000 1.025 177 V CB -0.343 30.888 31.823 -0.987 0.000 0.656 177 V HN 0.237 nan 8.190 nan 0.000 0.451 178 Q N -0.099 119.491 119.800 -0.350 0.000 2.124 178 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 178 Q C 2.081 177.994 176.000 -0.146 0.000 0.977 178 Q CA 1.908 57.581 55.803 -0.217 0.000 0.850 178 Q CB -0.364 28.302 28.738 -0.119 0.000 0.901 178 Q HN 0.718 nan 8.270 nan 0.000 0.429 179 N N 0.788 119.410 118.700 -0.130 0.000 2.036 179 N HA -0.185 4.555 4.740 0.000 0.000 0.195 179 N C 2.116 177.581 175.510 -0.075 0.000 1.037 179 N CA 1.524 54.522 53.050 -0.086 0.000 0.855 179 N CB -0.302 38.139 38.487 -0.076 0.000 1.033 179 N HN 0.351 nan 8.380 nan 0.000 0.423 180 I N -0.908 119.603 120.570 -0.099 0.000 2.252 180 I HA -0.162 4.008 4.170 0.000 0.000 0.245 180 I C 1.829 177.925 176.117 -0.036 0.000 1.102 180 I CA 1.118 62.388 61.300 -0.049 0.000 1.385 180 I CB -0.207 37.750 38.000 -0.073 0.000 1.064 180 I HN -0.011 nan 8.210 nan 0.000 0.414 181 L N 1.969 123.130 121.223 -0.103 0.000 2.012 181 L HA -0.172 4.168 4.340 0.000 0.000 0.210 181 L C 2.391 179.238 176.870 -0.037 0.000 1.073 181 L CA 1.762 56.554 54.840 -0.079 0.000 0.748 181 L CB -1.608 40.362 42.059 -0.149 0.000 0.891 181 L HN 0.389 nan 8.230 nan 0.000 0.431 182 N N -1.014 117.658 118.700 -0.045 0.000 2.270 182 N HA -0.182 4.558 4.740 0.000 0.000 0.181 182 N C 1.771 177.273 175.510 -0.013 0.000 1.016 182 N CA 0.629 53.664 53.050 -0.024 0.000 0.870 182 N CB -0.093 38.378 38.487 -0.027 0.000 0.979 182 N HN 0.510 nan 8.380 nan 0.000 0.431 183 Q N 0.371 120.163 119.800 -0.012 0.000 2.224 183 Q HA -0.029 4.311 4.340 0.000 0.000 0.203 183 Q C 1.643 177.647 176.000 0.007 0.000 0.970 183 Q CA 0.601 56.402 55.803 -0.003 0.000 0.865 183 Q CB 0.213 28.950 28.738 -0.001 0.000 0.922 183 Q HN 0.237 nan 8.270 nan 0.000 0.445 184 I N 0.741 121.323 120.570 0.019 0.000 2.353 184 I HA -0.209 3.961 4.170 0.000 0.000 0.248 184 I C 2.005 178.131 176.117 0.015 0.000 1.119 184 I CA 1.042 62.359 61.300 0.029 0.000 1.417 184 I CB -0.742 37.292 38.000 0.056 0.000 1.078 184 I HN 0.089 nan 8.210 nan 0.000 0.421 185 K N 1.404 121.810 120.400 0.010 0.000 2.089 185 K HA -0.162 4.158 4.320 0.000 0.000 0.210 185 K C 1.043 177.645 176.600 0.004 0.000 1.048 185 K CA 1.255 57.547 56.287 0.007 0.000 0.926 185 K CB -0.111 32.391 32.500 0.004 0.000 0.714 185 K HN 0.271 nan 8.250 nan 0.000 0.448 186 R N -0.456 120.044 120.500 0.001 0.000 2.681 186 R HA 0.361 4.701 4.340 0.000 0.000 0.277 186 R C -0.324 175.973 176.300 -0.005 0.000 1.563 186 R CA -0.312 55.787 56.100 -0.002 0.000 1.673 186 R CB -0.259 30.040 30.300 -0.002 0.000 1.258 186 R HN 0.035 nan 8.270 nan 0.000 0.650 187 G N 0.320 109.116 108.800 -0.006 0.000 2.370 187 G HA2 0.395 4.355 3.960 0.000 0.000 0.272 187 G HA3 0.395 4.355 3.960 0.000 0.000 0.272 187 G C 0.373 175.266 174.900 -0.011 0.000 1.208 187 G CA -0.334 44.760 45.100 -0.012 0.000 0.856 187 G HN 0.444 nan 8.290 nan 0.000 0.500 188 V N -0.953 118.954 119.914 -0.013 0.000 2.872 188 V HA 0.526 4.646 4.120 0.000 0.000 0.367 188 V C 0.536 176.623 176.094 -0.011 0.000 1.343 188 V CA -0.347 61.947 62.300 -0.010 0.000 1.219 188 V CB -0.459 31.359 31.823 -0.008 0.000 1.308 188 V HN 0.785 nan 8.190 nan 0.000 0.610 189 K N 0.532 120.923 120.400 -0.015 0.000 6.938 189 K HA -0.146 4.174 4.320 0.000 0.000 0.476 189 K C -0.418 176.169 176.600 -0.022 0.000 0.354 189 K CA 1.993 58.270 56.287 -0.016 0.000 1.968 189 K CB -2.591 29.905 32.500 -0.008 0.000 0.604 189 K HN 0.567 nan 8.250 nan 0.000 0.786 190 P HA 0.108 nan 4.420 nan 0.000 0.221 190 P C 0.887 178.181 177.300 -0.010 0.000 1.155 190 P CA 1.677 64.768 63.100 -0.015 0.000 0.812 190 P CB 0.652 32.343 31.700 -0.017 0.000 0.801 191 S N -0.806 114.888 115.700 -0.009 0.000 3.252 191 S HA 0.308 4.778 4.470 0.000 0.000 0.175 191 S C 1.164 175.765 174.600 0.002 0.000 0.799 191 S CA 0.486 58.683 58.200 -0.004 0.000 0.985 191 S CB 0.149 63.346 63.200 -0.007 0.000 1.036 191 S HN 0.008 nan 8.310 nan 0.000 0.821 192 K N 0.324 120.729 120.400 0.008 0.000 2.608 192 K HA 0.395 4.715 4.320 0.000 0.000 0.209 192 K C -0.877 175.748 176.600 0.042 0.000 1.369 192 K CA 0.527 56.827 56.287 0.021 0.000 1.029 192 K CB 0.282 32.794 32.500 0.020 0.000 1.139 192 K HN 0.325 nan 8.250 nan 0.000 0.623 193 V N 2.768 122.706 119.914 0.040 0.000 5.849 193 V HA -0.265 3.855 4.120 0.000 0.000 0.215 193 V C -0.697 175.489 176.094 0.152 0.000 0.710 193 V CA 1.585 63.940 62.300 0.092 0.000 0.745 193 V CB -1.400 30.470 31.823 0.078 0.000 0.802 193 V HN 0.325 nan 8.190 nan 0.000 0.412 194 E N 3.678 123.921 120.200 0.071 0.000 2.204 194 E HA 0.798 5.148 4.350 0.000 0.000 0.276 194 E C -0.232 176.368 176.600 0.001 0.000 0.974 194 E CA -0.642 55.791 56.400 0.056 0.000 0.815 194 E CB 1.938 31.645 29.700 0.012 0.000 1.119 194 E HN 0.509 nan 8.360 nan 0.000 0.393 195 F N 1.790 121.703 119.950 -0.061 0.000 3.764 195 F HA 0.061 4.588 4.527 0.000 0.000 0.411 195 F C -0.673 175.042 175.800 -0.142 0.000 1.073 195 F CA -0.869 57.016 58.000 -0.192 0.000 1.540 195 F CB 0.942 39.637 39.000 -0.510 0.000 2.372 195 F HN 0.416 nan 8.300 nan 0.000 0.816 196 E N 2.609 122.880 120.200 0.118 0.000 2.408 196 E HA 0.070 4.420 4.350 0.000 0.000 0.259 196 E C -0.164 176.406 176.600 -0.051 0.000 1.110 196 E CA -0.298 56.117 56.400 0.024 0.000 0.929 196 E CB 0.680 30.395 29.700 0.025 0.000 0.971 196 E HN 0.304 nan 8.360 nan 0.000 0.438 197 K N 0.696 121.061 120.400 -0.058 0.000 2.322 197 K HA 0.267 4.587 4.320 0.000 0.000 0.283 197 K C 0.589 177.146 176.600 -0.072 0.000 1.042 197 K CA 0.700 56.934 56.287 -0.088 0.000 0.958 197 K CB 0.112 32.569 32.500 -0.071 0.000 0.984 197 K HN 0.652 nan 8.250 nan 0.000 0.473 198 G N 3.359 112.104 108.800 -0.091 0.000 2.307 198 G HA2 -0.196 3.764 3.960 0.000 0.000 0.210 198 G HA3 -0.196 3.764 3.960 0.000 0.000 0.210 198 G C -0.328 174.529 174.900 -0.072 0.000 1.005 198 G CA -0.180 44.879 45.100 -0.068 0.000 0.634 198 G HN 0.718 nan 8.290 nan 0.000 0.496 199 D N 1.765 122.113 120.400 -0.087 0.000 2.548 199 D HA 0.245 4.885 4.640 0.000 0.000 0.231 199 D C 0.461 176.702 176.300 -0.099 0.000 1.142 199 D CA 0.713 54.667 54.000 -0.076 0.000 0.866 199 D CB 0.533 41.284 40.800 -0.082 0.000 1.190 199 D HN 0.208 nan 8.370 nan 0.000 0.469 200 Q N 0.966 120.732 119.800 -0.056 0.000 2.274 200 Q HA 0.418 4.758 4.340 0.000 0.000 0.256 200 Q C -0.071 175.899 176.000 -0.050 0.000 0.927 200 Q CA -0.654 55.119 55.803 -0.051 0.000 0.939 200 Q CB 1.713 30.437 28.738 -0.023 0.000 1.201 200 Q HN 0.314 nan 8.270 nan 0.000 0.426 201 V N 0.014 119.887 119.914 -0.069 0.000 3.130 201 V HA 0.743 4.863 4.120 0.000 0.000 0.310 201 V C -0.628 175.458 176.094 -0.012 0.000 1.158 201 V CA -1.245 61.023 62.300 -0.053 0.000 1.029 201 V CB 2.888 34.619 31.823 -0.154 0.000 1.057 201 V HN 0.718 nan 8.190 nan 0.000 0.436 202 R N 1.404 121.916 120.500 0.020 0.000 2.532 202 R HA 0.624 4.964 4.340 0.000 0.000 0.297 202 R C -1.584 174.758 176.300 0.070 0.000 0.984 202 R CA -0.494 55.637 56.100 0.050 0.000 0.884 202 R CB 2.170 32.496 30.300 0.044 0.000 1.182 202 R HN 0.781 nan 8.270 nan 0.000 0.442 203 V N 7.016 126.993 119.914 0.105 0.000 2.485 203 V HA 0.029 4.149 4.120 0.000 0.000 0.287 203 V C 1.373 177.537 176.094 0.116 0.000 1.022 203 V CA 0.364 62.736 62.300 0.121 0.000 1.067 203 V CB 0.530 32.467 31.823 0.190 0.000 0.967 203 V HN 0.724 nan 8.190 nan 0.000 0.479 204 I N 0.981 121.609 120.570 0.096 0.000 3.736 204 I HA 0.625 4.795 4.170 0.000 0.000 0.338 204 I C 0.151 176.317 176.117 0.082 0.000 1.558 204 I CA 0.216 61.565 61.300 0.081 0.000 1.147 204 I CB 0.265 38.305 38.000 0.066 0.000 1.275 204 I HN 0.599 nan 8.210 nan 0.000 0.454 205 E N 1.405 121.665 120.200 0.100 0.000 2.649 205 E HA 0.481 4.831 4.350 0.000 0.000 0.308 205 E C -0.433 176.239 176.600 0.120 0.000 1.017 205 E CA 0.459 56.916 56.400 0.094 0.000 0.848 205 E CB 1.654 31.403 29.700 0.081 0.000 1.240 205 E HN 0.588 nan 8.360 nan 0.000 0.421 206 G N 4.667 113.536 108.800 0.115 0.000 2.483 206 G HA2 -0.119 3.841 3.960 0.000 0.000 0.521 206 G HA3 -0.119 3.841 3.960 0.000 0.000 0.521 206 G C -2.294 172.698 174.900 0.153 0.000 1.278 206 G CA -0.179 45.006 45.100 0.141 0.000 0.965 206 G HN 0.403 nan 8.290 nan 0.000 0.504 207 P HA 0.288 nan 4.420 nan 0.000 0.256 207 P C 0.062 177.228 177.300 -0.224 0.000 1.335 207 P CA 0.723 63.826 63.100 0.006 0.000 0.808 207 P CB -0.316 31.376 31.700 -0.013 0.000 1.305 208 F N -1.707 118.275 119.950 0.054 0.000 2.837 208 F HA 0.293 4.820 4.527 0.000 0.000 0.328 208 F C 1.149 177.115 175.800 0.277 0.000 1.173 208 F CA -0.615 57.437 58.000 0.086 0.000 1.160 208 F CB 0.087 39.031 39.000 -0.092 0.000 1.115 208 F HN -0.228 nan 8.300 nan 0.000 0.512 209 M N 0.874 120.659 119.600 0.308 0.000 2.234 209 M HA -0.124 4.356 4.480 0.000 0.000 0.326 209 M C 1.594 178.012 176.300 0.197 0.000 1.077 209 M CA 0.984 56.409 55.300 0.208 0.000 1.052 209 M CB -0.032 32.639 32.600 0.118 0.000 1.607 209 M HN 0.523 nan 8.290 nan 0.000 0.445 210 N N 1.001 119.771 118.700 0.117 0.000 2.804 210 N HA -0.257 4.483 4.740 0.000 0.000 0.220 210 N C -0.433 175.103 175.510 0.044 0.000 0.878 210 N CA 1.475 54.545 53.050 0.033 0.000 1.387 210 N CB -1.224 37.226 38.487 -0.063 0.000 0.940 210 N HN 0.513 nan 8.380 nan 0.000 0.592 211 F N 1.217 121.195 119.950 0.046 0.000 2.628 211 F HA 0.090 4.617 4.527 0.000 0.000 0.362 211 F C 1.453 177.278 175.800 0.042 0.000 1.148 211 F CA 1.333 59.366 58.000 0.055 0.000 1.352 211 F CB 0.406 39.489 39.000 0.138 0.000 1.081 211 F HN 0.175 nan 8.300 nan 0.000 0.605 212 T N 0.348 115.031 114.554 0.216 0.000 2.932 212 T HA 0.908 5.258 4.350 0.000 0.000 0.289 212 T C -0.144 174.619 174.700 0.104 0.000 1.039 212 T CA -0.474 61.693 62.100 0.111 0.000 1.024 212 T CB 1.921 70.817 68.868 0.047 0.000 1.090 212 T HN 0.899 nan 8.240 nan 0.000 0.496 213 G N 0.022 108.842 108.800 0.033 0.000 2.606 213 G HA2 0.595 4.555 3.960 0.000 0.000 0.300 213 G HA3 0.595 4.555 3.960 0.000 0.000 0.300 213 G C -1.410 173.460 174.900 -0.050 0.000 1.360 213 G CA -0.809 44.290 45.100 -0.001 0.000 0.783 213 G HN 0.825 nan 8.290 nan 0.000 0.484 214 T N 0.413 114.927 114.554 -0.067 0.000 2.829 214 T HA 0.478 4.828 4.350 0.000 0.000 0.280 214 T C -0.006 174.613 174.700 -0.135 0.000 0.999 214 T CA -0.296 61.749 62.100 -0.092 0.000 0.983 214 T CB 1.757 70.587 68.868 -0.063 0.000 0.968 214 T HN 0.463 nan 8.240 nan 0.000 0.446 215 V N 4.006 123.809 119.914 -0.186 0.000 2.409 215 V HA 0.117 4.237 4.120 0.000 0.000 0.270 215 V C 0.783 176.776 176.094 -0.168 0.000 1.019 215 V CA 0.213 62.370 62.300 -0.237 0.000 1.066 215 V CB 0.105 31.726 31.823 -0.336 0.000 1.021 215 V HN 0.768 nan 8.190 nan 0.000 0.476 216 E N 6.250 126.359 120.200 -0.151 0.000 2.400 216 E HA 0.311 4.661 4.350 0.000 0.000 0.232 216 E C -0.224 176.298 176.600 -0.130 0.000 0.988 216 E CA -0.242 56.090 56.400 -0.112 0.000 0.823 216 E CB 0.395 30.046 29.700 -0.082 0.000 1.246 216 E HN 0.895 nan 8.360 nan 0.000 0.441 217 E N 0.735 120.847 120.200 -0.146 0.000 7.649 217 E HA -0.101 4.249 4.350 0.000 0.000 0.450 217 E C -1.872 174.546 176.600 -0.303 0.000 0.513 217 E CA -0.166 56.124 56.400 -0.183 0.000 1.039 217 E CB -0.170 29.434 29.700 -0.159 0.000 0.963 217 E HN 0.164 nan 8.360 nan 0.000 0.262 218 V N 4.556 124.304 119.914 -0.276 0.000 2.769 218 V HA 0.468 4.588 4.120 0.000 0.000 0.312 218 V C -0.373 175.584 176.094 -0.228 0.000 1.061 218 V CA -0.729 61.423 62.300 -0.247 0.000 0.931 218 V CB 1.995 33.785 31.823 -0.056 0.000 1.010 218 V HN 0.618 nan 8.190 nan 0.000 0.433 219 H N 2.522 121.706 119.070 0.190 0.000 2.572 219 H HA 0.359 4.916 4.556 0.000 0.000 0.248 219 H C -2.622 172.800 175.328 0.157 0.000 1.397 219 H CA -2.398 53.733 56.048 0.138 0.000 1.319 219 H CB 0.684 30.505 29.762 0.099 0.000 1.452 219 H HN 0.407 nan 8.280 nan 0.000 0.535 220 P HA -0.015 nan 4.420 nan 0.000 0.269 220 P C 0.472 177.804 177.300 0.054 0.000 1.217 220 P CA 0.230 63.423 63.100 0.156 0.000 0.783 220 P CB 0.842 32.616 31.700 0.124 0.000 0.898 221 E N -0.819 119.369 120.200 -0.020 0.000 3.680 221 E HA -0.285 4.065 4.350 0.000 0.000 0.309 221 E C 0.594 177.143 176.600 -0.084 0.000 0.793 221 E CA 1.026 57.392 56.400 -0.058 0.000 1.083 221 E CB -0.779 28.904 29.700 -0.028 0.000 1.548 221 E HN 0.471 nan 8.360 nan 0.000 0.456 222 K N -0.250 120.098 120.400 -0.087 0.000 2.477 222 K HA 0.188 4.508 4.320 0.000 0.000 0.208 222 K C 0.072 176.567 176.600 -0.175 0.000 1.117 222 K CA -0.083 56.152 56.287 -0.086 0.000 1.039 222 K CB 0.649 33.141 32.500 -0.013 0.000 0.937 222 K HN 0.107 nan 8.250 nan 0.000 0.570 223 R N 2.054 122.300 120.500 -0.424 0.000 3.266 223 R HA -0.172 4.168 4.340 0.000 0.000 0.245 223 R C -0.499 175.557 176.300 -0.407 0.000 0.941 223 R CA 0.888 56.332 56.100 -1.094 0.000 0.638 223 R CB -1.014 28.788 30.300 -0.830 0.000 1.019 223 R HN -0.032 nan 8.270 nan 0.000 0.462 224 K N 0.651 121.141 120.400 0.150 0.000 2.371 224 K HA 0.489 4.809 4.320 0.000 0.000 0.251 224 K C -0.699 176.264 176.600 0.603 0.000 0.934 224 K CA -1.087 55.428 56.287 0.381 0.000 0.798 224 K CB 2.074 34.703 32.500 0.216 0.000 1.204 224 K HN -0.079 nan 8.250 nan 0.000 0.427 225 L N 0.764 122.209 121.223 0.369 0.000 2.370 225 L HA 0.482 4.822 4.340 0.000 0.000 0.266 225 L C -0.694 176.167 176.870 -0.015 0.000 1.002 225 L CA -0.183 54.699 54.840 0.069 0.000 0.818 225 L CB 2.314 44.286 42.059 -0.145 0.000 1.325 225 L HN 0.552 nan 8.230 nan 0.000 0.418 226 T N 2.872 117.349 114.554 -0.130 0.000 2.756 226 T HA 0.582 4.933 4.350 0.000 0.000 0.290 226 T C -0.864 173.745 174.700 -0.152 0.000 0.985 226 T CA -0.361 61.682 62.100 -0.095 0.000 0.955 226 T CB 1.224 70.053 68.868 -0.064 0.000 0.930 226 T HN 0.417 nan 8.240 nan 0.000 0.451 227 V N 5.013 124.835 119.914 -0.154 0.000 2.604 227 V HA 0.609 4.729 4.120 0.000 0.000 0.305 227 V C -0.924 175.094 176.094 -0.126 0.000 1.043 227 V CA -1.193 61.010 62.300 -0.161 0.000 0.888 227 V CB 1.681 33.390 31.823 -0.190 0.000 0.995 227 V HN 0.750 nan 8.190 nan 0.000 0.429 228 M N 7.474 127.018 119.600 -0.094 0.000 2.094 228 M HA 0.511 4.992 4.480 0.000 0.000 0.348 228 M C -0.533 175.748 176.300 -0.032 0.000 1.267 228 M CA 0.055 55.321 55.300 -0.057 0.000 1.125 228 M CB 0.152 32.727 32.600 -0.041 0.000 1.527 228 M HN 0.484 nan 8.290 nan 0.000 0.447 229 I N 1.036 121.595 120.570 -0.018 0.000 2.441 229 I HA 0.270 4.440 4.170 0.000 0.000 0.295 229 I C 0.511 176.667 176.117 0.065 0.000 0.994 229 I CA -0.705 60.619 61.300 0.040 0.000 1.144 229 I CB 2.146 40.177 38.000 0.051 0.000 1.314 229 I HN 0.534 nan 8.210 nan 0.000 0.445 230 S N 6.854 122.613 115.700 0.098 0.000 2.474 230 S HA 0.460 4.930 4.470 0.000 0.000 0.276 230 S C -0.462 174.212 174.600 0.124 0.000 1.227 230 S CA -0.462 57.794 58.200 0.094 0.000 1.050 230 S CB 0.008 63.253 63.200 0.075 0.000 0.939 230 S HN 0.345 nan 8.310 nan 0.000 0.490 231 I N 6.181 126.816 120.570 0.108 0.000 2.448 231 I HA 0.380 4.550 4.170 0.000 0.000 0.281 231 I C -0.539 175.684 176.117 0.178 0.000 1.027 231 I CA -0.563 60.788 61.300 0.084 0.000 1.111 231 I CB 0.222 38.281 38.000 0.097 0.000 1.236 231 I HN 0.794 nan 8.210 nan 0.000 0.452 232 F N 4.612 124.610 119.950 0.081 0.000 3.043 232 F HA -0.196 4.331 4.527 0.000 0.000 0.290 232 F C 1.535 177.360 175.800 0.041 0.000 0.844 232 F CA 1.134 59.165 58.000 0.051 0.000 1.184 232 F CB -1.725 37.298 39.000 0.039 0.000 1.246 232 F HN 0.816 nan 8.300 nan 0.000 0.536 233 G N -0.189 108.705 108.800 0.157 0.000 2.212 233 G HA2 -0.399 3.561 3.960 0.000 0.000 0.266 233 G HA3 -0.399 3.561 3.960 0.000 0.000 0.266 233 G C 0.511 175.470 174.900 0.099 0.000 0.978 233 G CA 0.242 45.408 45.100 0.109 0.000 0.632 233 G HN 0.726 nan 8.290 nan 0.000 0.537 234 R N 0.872 121.448 120.500 0.127 0.000 2.196 234 R HA 0.490 4.830 4.340 0.000 0.000 0.340 234 R C 0.655 177.001 176.300 0.077 0.000 1.043 234 R CA -0.863 55.295 56.100 0.096 0.000 0.883 234 R CB 0.020 30.386 30.300 0.109 0.000 1.078 234 R HN 0.075 nan 8.270 nan 0.000 0.462 235 M N 4.467 124.097 119.600 0.051 0.000 2.760 235 M HA 0.027 4.507 4.480 0.000 0.000 0.314 235 M C -0.470 175.845 176.300 0.025 0.000 1.582 235 M CA 0.726 56.046 55.300 0.034 0.000 1.484 235 M CB -0.068 32.543 32.600 0.019 0.000 1.621 235 M HN 0.489 nan 8.290 nan 0.000 0.470 236 T N 6.054 120.626 114.554 0.029 0.000 2.817 236 T HA 0.396 4.746 4.350 0.000 0.000 0.293 236 T C -2.210 172.477 174.700 -0.022 0.000 0.964 236 T CA -1.123 60.988 62.100 0.018 0.000 1.085 236 T CB 0.906 69.801 68.868 0.045 0.000 0.921 236 T HN 0.404 nan 8.240 nan 0.000 0.502 237 P HA 0.391 nan 4.420 nan 0.000 0.293 237 P C -0.936 176.306 177.300 -0.097 0.000 1.313 237 P CA -0.416 62.648 63.100 -0.059 0.000 0.787 237 P CB 1.234 32.914 31.700 -0.033 0.000 0.910 238 V N 3.146 122.961 119.914 -0.165 0.000 2.789 238 V HA 0.419 4.539 4.120 0.000 0.000 0.311 238 V C -0.761 175.211 176.094 -0.203 0.000 1.073 238 V CA -0.906 61.240 62.300 -0.256 0.000 0.921 238 V CB 2.346 33.829 31.823 -0.568 0.000 1.009 238 V HN 0.311 nan 8.190 nan 0.000 0.426 239 E N 4.695 124.803 120.200 -0.152 0.000 2.200 239 E HA 0.712 5.062 4.350 0.000 0.000 0.283 239 E C -1.208 175.342 176.600 -0.083 0.000 1.015 239 E CA 0.010 56.370 56.400 -0.066 0.000 0.819 239 E CB 1.296 30.993 29.700 -0.006 0.000 1.081 239 E HN 0.657 nan 8.360 nan 0.000 0.397 240 L N 2.683 123.887 121.223 -0.032 0.000 2.455 240 L HA 0.448 4.788 4.340 0.000 0.000 0.264 240 L C -0.400 176.544 176.870 0.123 0.000 0.968 240 L CA -1.140 53.699 54.840 -0.003 0.000 0.827 240 L CB 2.225 44.244 42.059 -0.066 0.000 1.317 240 L HN 0.416 nan 8.230 nan 0.000 0.407 241 D N 0.425 120.916 120.400 0.153 0.000 2.363 241 D HA 0.095 4.735 4.640 0.000 0.000 0.240 241 D C 0.685 177.243 176.300 0.430 0.000 1.236 241 D CA 0.189 54.348 54.000 0.265 0.000 0.927 241 D CB 0.664 41.553 40.800 0.148 0.000 1.150 241 D HN 0.282 nan 8.370 nan 0.000 0.458 242 F N 0.074 120.108 119.950 0.141 0.000 2.502 242 F HA -0.028 4.499 4.527 0.000 0.000 0.298 242 F C 1.641 177.537 175.800 0.159 0.000 1.111 242 F CA 0.660 58.805 58.000 0.242 0.000 1.445 242 F CB -0.268 38.843 39.000 0.185 0.000 1.081 242 F HN 0.265 nan 8.300 nan 0.000 0.558 243 D N -0.383 120.188 120.400 0.285 0.000 2.336 243 D HA 0.029 4.669 4.640 0.000 0.000 0.228 243 D C 1.369 177.751 176.300 0.135 0.000 1.120 243 D CA 0.343 54.443 54.000 0.166 0.000 0.839 243 D CB 0.122 40.986 40.800 0.107 0.000 0.932 243 D HN 0.440 nan 8.370 nan 0.000 0.509 244 Q N -0.317 119.574 119.800 0.152 0.000 2.179 244 Q HA 0.182 4.522 4.340 0.000 0.000 0.244 244 Q C -0.154 175.905 176.000 0.097 0.000 0.808 244 Q CA 0.076 55.944 55.803 0.109 0.000 0.955 244 Q CB 2.714 31.503 28.738 0.086 0.000 1.141 244 Q HN -0.062 nan 8.270 nan 0.000 0.485 245 V N 1.500 121.484 119.914 0.117 0.000 2.567 245 V HA 0.229 4.349 4.120 0.000 0.000 0.298 245 V C -1.098 175.085 176.094 0.149 0.000 1.047 245 V CA -0.624 61.727 62.300 0.085 0.000 0.880 245 V CB 1.854 33.667 31.823 -0.016 0.000 1.009 245 V HN 0.188 nan 8.190 nan 0.000 0.429 246 E N 5.323 125.595 120.200 0.120 0.000 2.404 246 E HA 0.191 4.541 4.350 0.000 0.000 0.261 246 E C -0.345 176.347 176.600 0.155 0.000 1.074 246 E CA -0.413 56.066 56.400 0.131 0.000 0.917 246 E CB 0.820 30.569 29.700 0.082 0.000 0.965 246 E HN 0.664 nan 8.360 nan 0.000 0.433 247 K N 4.250 124.761 120.400 0.186 0.000 2.201 247 K HA 0.244 4.564 4.320 0.000 0.000 0.278 247 K C -0.512 176.143 176.600 0.092 0.000 1.027 247 K CA -0.618 55.787 56.287 0.197 0.000 0.909 247 K CB 0.519 33.182 32.500 0.271 0.000 1.062 247 K HN 0.389 nan 8.250 nan 0.000 0.465 248 I N 0.000 120.605 120.570 0.058 0.000 2.984 248 I HA 0.000 4.170 4.170 0.000 0.000 0.288 248 I CA 0.000 61.319 61.300 0.032 0.000 1.566 248 I CB 0.000 38.011 38.000 0.018 0.000 1.214 248 I HN 0.000 nan 8.210 nan 0.000 0.494