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 1k4o_1_A DATA FIRST_RESID 12 DATA SEQUENCE FDAIPDVIQA FKNGEFVVVL DDPSRENEAD LIIAAESVTT EQMAFMVRHS DATA SEQUENCE SGLICAPLTP ERTTALDLPQ MVTHNADPRG TAYTVSVDAE HPSTTTGISA DATA SEQUENCE HDRALACRML AAPDAQPSHF RRPGHVFPLR AVAGGVRARR GHTEAGVELC DATA SEQUENCE RLAGKRPVAV ISEIVDDGQE VEGRAVRAAP GMLRGDECVA FARRWGLKVC DATA SEQUENCE TIEDMIAHVE KTEGKL 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.819 175.800 0.031 0.000 0.967 12 F CA 0.000 58.021 58.000 0.035 0.000 1.383 12 F CB 0.000 39.019 39.000 0.032 0.000 1.145 13 D N 1.578 122.129 120.400 0.251 0.000 2.313 13 D HA 0.516 5.131 4.640 -0.042 0.000 0.247 13 D C -0.117 176.259 176.300 0.126 0.000 1.094 13 D CA -0.071 54.017 54.000 0.146 0.000 0.925 13 D CB 1.753 42.624 40.800 0.119 0.000 1.188 13 D HN 0.662 nan 8.370 nan 0.000 0.430 14 A N 1.832 124.703 122.820 0.085 0.000 2.425 14 A HA 0.103 4.397 4.320 -0.042 0.000 0.249 14 A C 1.650 179.251 177.584 0.028 0.000 1.084 14 A CA -0.470 51.605 52.037 0.064 0.000 0.781 14 A CB 0.157 19.193 19.000 0.061 0.000 1.019 14 A HN 0.520 nan 8.150 nan 0.000 0.490 15 I N 2.473 123.040 120.570 -0.006 0.000 2.194 15 I HA -0.172 3.973 4.170 -0.042 0.000 0.246 15 I C -0.547 175.461 176.117 -0.181 0.000 1.093 15 I CA 1.762 62.983 61.300 -0.132 0.000 1.355 15 I CB -2.340 35.517 38.000 -0.238 0.000 1.046 15 I HN 0.444 nan 8.210 nan 0.000 0.413 16 P HA -0.130 nan 4.420 nan 0.000 0.216 16 P C 1.214 178.507 177.300 -0.011 0.000 1.150 16 P CA 1.444 64.522 63.100 -0.037 0.000 0.837 16 P CB -0.036 31.700 31.700 0.061 0.000 0.786 17 D N -1.093 119.312 120.400 0.009 0.000 2.183 17 D HA -0.063 4.552 4.640 -0.042 0.000 0.203 17 D C 1.981 178.303 176.300 0.037 0.000 0.969 17 D CA 0.867 54.884 54.000 0.029 0.000 0.842 17 D CB -0.376 40.447 40.800 0.039 0.000 0.957 17 D HN 0.018 nan 8.370 nan 0.000 0.484 18 V N 1.507 121.434 119.914 0.022 0.000 2.358 18 V HA -0.195 3.900 4.120 -0.042 0.000 0.246 18 V C 2.547 178.672 176.094 0.051 0.000 1.047 18 V CA 0.978 63.303 62.300 0.043 0.000 1.035 18 V CB -0.299 31.528 31.823 0.007 0.000 0.658 18 V HN 0.148 nan 8.190 nan 0.000 0.452 19 I N -0.109 120.451 120.570 -0.017 0.000 2.163 19 I HA -0.315 3.830 4.170 -0.042 0.000 0.243 19 I C 2.660 178.831 176.117 0.090 0.000 1.085 19 I CA 1.834 63.138 61.300 0.006 0.000 1.347 19 I CB -0.365 37.595 38.000 -0.068 0.000 1.044 19 I HN 0.341 nan 8.210 nan 0.000 0.408 20 Q N 1.244 121.080 119.800 0.059 0.000 2.084 20 Q HA -0.181 4.133 4.340 -0.042 0.000 0.202 20 Q C 2.163 178.207 176.000 0.074 0.000 0.978 20 Q CA 2.296 58.136 55.803 0.061 0.000 0.844 20 Q CB -0.327 28.436 28.738 0.042 0.000 0.898 20 Q HN 0.496 nan 8.270 nan 0.000 0.426 21 A N -0.575 122.298 122.820 0.088 0.000 1.902 21 A HA -0.148 4.147 4.320 -0.042 0.000 0.217 21 A C 2.021 179.664 177.584 0.098 0.000 1.181 21 A CA 1.352 53.440 52.037 0.084 0.000 0.623 21 A CB -0.992 18.067 19.000 0.100 0.000 0.818 21 A HN 0.565 nan 8.150 nan 0.000 0.443 22 F N 0.469 120.417 119.950 -0.004 0.000 2.186 22 F HA -0.120 4.379 4.527 -0.045 0.000 0.299 22 F C 2.220 178.004 175.800 -0.026 0.000 1.090 22 F CA 2.085 60.077 58.000 -0.014 0.000 1.307 22 F CB -0.016 38.980 39.000 -0.008 0.000 1.019 22 F HN 0.198 nan 8.300 nan 0.000 0.489 23 K N 0.409 120.900 120.400 0.152 0.000 2.147 23 K HA -0.182 4.113 4.320 -0.042 0.000 0.205 23 K C 1.145 177.724 176.600 -0.035 0.000 1.049 23 K CA 1.781 58.103 56.287 0.058 0.000 0.936 23 K CB -0.377 32.168 32.500 0.075 0.000 0.722 23 K HN 0.387 nan 8.250 nan 0.000 0.446 24 N N -0.469 118.208 118.700 -0.038 0.000 2.434 24 N HA 0.027 4.741 4.740 -0.042 0.000 0.196 24 N C 0.286 175.720 175.510 -0.125 0.000 1.183 24 N CA 0.314 53.327 53.050 -0.062 0.000 0.849 24 N CB 0.519 38.987 38.487 -0.032 0.000 0.992 24 N HN 0.394 nan 8.380 nan 0.000 0.460 25 G N 0.925 109.595 108.800 -0.217 0.000 2.143 25 G HA2 -0.283 3.651 3.960 -0.042 0.000 0.248 25 G HA3 -0.283 3.651 3.960 -0.042 0.000 0.248 25 G C -0.221 174.481 174.900 -0.331 0.000 0.991 25 G CA -0.042 44.875 45.100 -0.305 0.000 0.689 25 G HN 0.402 nan 8.290 nan 0.000 0.522 26 E N -0.933 119.115 120.200 -0.254 0.000 2.283 26 E HA 0.588 4.913 4.350 -0.042 0.000 0.267 26 E C -0.027 176.464 176.600 -0.183 0.000 1.045 26 E CA -0.882 55.410 56.400 -0.180 0.000 0.884 26 E CB 0.798 30.483 29.700 -0.024 0.000 1.106 26 E HN 0.184 nan 8.360 nan 0.000 0.408 27 F N 0.954 120.892 119.950 -0.021 0.000 2.459 27 F HA 0.155 4.661 4.527 -0.035 0.000 0.346 27 F C 0.537 176.421 175.800 0.141 0.000 1.128 27 F CA -0.463 57.579 58.000 0.070 0.000 1.268 27 F CB 0.805 39.862 39.000 0.096 0.000 1.161 27 F HN 0.122 nan 8.300 nan 0.000 0.583 28 V N 0.592 120.764 119.914 0.430 0.000 2.914 28 V HA 0.728 4.823 4.120 -0.042 0.000 0.314 28 V C -0.950 175.330 176.094 0.309 0.000 1.084 28 V CA -0.994 61.506 62.300 0.334 0.000 0.963 28 V CB 1.540 33.536 31.823 0.289 0.000 1.025 28 V HN 0.427 nan 8.190 nan 0.000 0.432 29 V N 3.708 123.783 119.914 0.268 0.000 2.370 29 V HA 0.580 4.675 4.120 -0.042 0.000 0.279 29 V C -0.179 176.035 176.094 0.200 0.000 1.029 29 V CA -0.282 62.161 62.300 0.239 0.000 0.870 29 V CB 1.389 33.384 31.823 0.286 0.000 0.984 29 V HN 0.780 nan 8.190 nan 0.000 0.451 30 V N 6.639 126.657 119.914 0.173 0.000 2.483 30 V HA 0.475 4.570 4.120 -0.042 0.000 0.297 30 V C -0.546 175.674 176.094 0.211 0.000 1.027 30 V CA -0.618 61.778 62.300 0.160 0.000 0.855 30 V CB 1.747 33.672 31.823 0.170 0.000 0.995 30 V HN 0.591 nan 8.190 nan 0.000 0.424 31 L N 5.569 126.860 121.223 0.114 0.000 2.289 31 L HA 0.531 4.846 4.340 -0.042 0.000 0.285 31 L C 0.396 177.259 176.870 -0.010 0.000 1.049 31 L CA -0.003 54.905 54.840 0.113 0.000 0.804 31 L CB 1.294 43.382 42.059 0.048 0.000 1.195 31 L HN 0.823 nan 8.230 nan 0.000 0.428 32 D N 0.762 121.147 120.400 -0.025 0.000 2.478 32 D HA 0.086 4.701 4.640 -0.042 0.000 0.269 32 D C -0.382 175.861 176.300 -0.096 0.000 1.232 32 D CA -0.545 53.338 54.000 -0.195 0.000 1.059 32 D CB 0.418 40.995 40.800 -0.372 0.000 1.104 32 D HN 0.437 nan 8.370 nan 0.000 0.566 33 D N -1.362 118.979 120.400 -0.099 0.000 2.382 33 D HA 0.145 4.760 4.640 -0.042 0.000 0.245 33 D C -1.621 174.663 176.300 -0.027 0.000 1.120 33 D CA -1.487 52.476 54.000 -0.062 0.000 0.890 33 D CB 1.193 41.957 40.800 -0.059 0.000 1.201 33 D HN 0.011 nan 8.370 nan 0.000 0.433 34 P HA -0.125 nan 4.420 nan 0.000 0.221 34 P C 0.770 178.072 177.300 0.003 0.000 1.145 34 P CA 0.995 64.099 63.100 0.008 0.000 0.795 34 P CB 0.062 31.772 31.700 0.018 0.000 0.775 35 S N -2.679 113.018 115.700 -0.006 0.000 2.593 35 S HA 0.098 4.542 4.470 -0.042 0.000 0.217 35 S C 1.577 176.171 174.600 -0.009 0.000 0.966 35 S CA -0.178 58.018 58.200 -0.006 0.000 0.914 35 S CB -0.217 62.976 63.200 -0.011 0.000 0.776 35 S HN 0.016 nan 8.310 nan 0.000 0.523 36 R N 1.029 121.520 120.500 -0.014 0.000 1.888 36 R HA 0.346 4.661 4.340 -0.042 0.000 0.123 36 R C 1.503 177.803 176.300 -0.000 0.000 1.949 36 R CA 0.204 56.294 56.100 -0.017 0.000 1.713 36 R CB -0.038 30.238 30.300 -0.040 0.000 1.367 36 R HN 0.289 nan 8.270 nan 0.000 0.489 37 E N 0.715 120.921 120.200 0.010 0.000 2.230 37 E HA -0.046 4.279 4.350 -0.042 0.000 0.192 37 E C -0.158 176.468 176.600 0.043 0.000 0.987 37 E CA 0.228 56.651 56.400 0.039 0.000 0.841 37 E CB 0.061 29.811 29.700 0.084 0.000 0.783 37 E HN 0.518 nan 8.360 nan 0.000 0.481 38 N N 1.227 119.951 118.700 0.040 0.000 2.754 38 N HA -0.190 4.525 4.740 -0.042 0.000 0.248 38 N C -1.174 174.374 175.510 0.063 0.000 1.093 38 N CA 0.176 53.251 53.050 0.043 0.000 0.699 38 N CB -0.421 38.084 38.487 0.031 0.000 1.016 38 N HN 0.235 nan 8.380 nan 0.000 0.552 39 E N -0.152 120.113 120.200 0.107 0.000 2.244 39 E HA 0.713 5.038 4.350 -0.042 0.000 0.266 39 E C -0.665 176.023 176.600 0.147 0.000 0.914 39 E CA -0.634 55.825 56.400 0.098 0.000 0.794 39 E CB 1.796 31.538 29.700 0.070 0.000 1.210 39 E HN 0.343 nan 8.360 nan 0.000 0.414 40 A N 2.184 125.022 122.820 0.030 0.000 2.330 40 A HA 0.537 4.831 4.320 -0.042 0.000 0.327 40 A C -1.063 176.427 177.584 -0.156 0.000 1.155 40 A CA -0.668 51.383 52.037 0.024 0.000 0.803 40 A CB 0.874 19.885 19.000 0.019 0.000 1.208 40 A HN 0.521 nan 8.150 nan 0.000 0.477 41 D N 0.736 121.007 120.400 -0.216 0.000 2.340 41 D HA 0.519 5.134 4.640 -0.042 0.000 0.240 41 D C -0.488 175.790 176.300 -0.037 0.000 1.001 41 D CA -0.127 53.724 54.000 -0.247 0.000 0.888 41 D CB 1.500 42.049 40.800 -0.419 0.000 1.310 41 D HN 0.435 nan 8.370 nan 0.000 0.474 42 L N 1.771 122.988 121.223 -0.010 0.000 2.331 42 L HA 0.433 4.748 4.340 -0.042 0.000 0.278 42 L C -0.258 176.762 176.870 0.250 0.000 1.106 42 L CA -0.161 54.758 54.840 0.131 0.000 0.824 42 L CB 0.423 42.486 42.059 0.008 0.000 1.142 42 L HN 0.180 nan 8.230 nan 0.000 0.443 43 I N 5.179 125.973 120.570 0.374 0.000 2.533 43 I HA 0.494 4.639 4.170 -0.042 0.000 0.290 43 I C -0.692 175.714 176.117 0.482 0.000 1.056 43 I CA -0.441 61.086 61.300 0.378 0.000 1.057 43 I CB 2.465 40.644 38.000 0.299 0.000 1.240 43 I HN 0.528 nan 8.210 nan 0.000 0.423 44 I N 3.786 124.553 120.570 0.327 0.000 2.994 44 I HA 0.669 4.814 4.170 -0.042 0.000 0.306 44 I C -0.403 175.598 176.117 -0.194 0.000 1.195 44 I CA -0.599 60.645 61.300 -0.093 0.000 1.001 44 I CB 2.229 39.948 38.000 -0.468 0.000 1.244 44 I HN 0.681 nan 8.210 nan 0.000 0.437 45 A N 4.101 126.470 122.820 -0.751 0.000 2.450 45 A HA 0.528 4.823 4.320 -0.042 0.000 0.255 45 A C 0.948 178.413 177.584 -0.199 0.000 1.096 45 A CA 0.467 52.263 52.037 -0.402 0.000 0.778 45 A CB 0.775 19.456 19.000 -0.532 0.000 1.031 45 A HN 1.017 nan 8.150 nan 0.000 0.494 46 A N 1.825 124.608 122.820 -0.061 0.000 2.014 46 A HA -0.082 4.212 4.320 -0.042 0.000 0.218 46 A C 1.835 179.380 177.584 -0.064 0.000 1.163 46 A CA 1.387 53.395 52.037 -0.049 0.000 0.652 46 A CB -0.543 18.458 19.000 0.002 0.000 0.808 46 A HN 0.995 nan 8.150 nan 0.000 0.449 47 E N -0.908 119.254 120.200 -0.062 0.000 2.130 47 E HA -0.174 4.151 4.350 -0.042 0.000 0.196 47 E C 1.358 177.915 176.600 -0.071 0.000 0.998 47 E CA 1.602 57.972 56.400 -0.050 0.000 0.806 47 E CB -0.272 29.407 29.700 -0.035 0.000 0.738 47 E HN 0.376 nan 8.360 nan 0.000 0.459 48 S N 0.429 116.063 115.700 -0.110 0.000 2.843 48 S HA 0.172 4.616 4.470 -0.042 0.000 0.249 48 S C -0.260 174.257 174.600 -0.138 0.000 1.047 48 S CA -0.505 57.628 58.200 -0.112 0.000 1.042 48 S CB 0.738 63.874 63.200 -0.108 0.000 0.936 48 S HN 0.252 nan 8.310 nan 0.000 0.531 49 V N 4.209 124.036 119.914 -0.145 0.000 2.540 49 V HA 0.319 4.414 4.120 -0.042 0.000 0.297 49 V C 0.680 176.710 176.094 -0.107 0.000 1.024 49 V CA 0.892 63.097 62.300 -0.159 0.000 1.105 49 V CB 0.562 32.302 31.823 -0.139 0.000 0.938 49 V HN 0.683 nan 8.190 nan 0.000 0.482 50 T N 2.652 117.149 114.554 -0.095 0.000 2.881 50 T HA 0.245 4.569 4.350 -0.042 0.000 0.278 50 T C 1.168 175.862 174.700 -0.011 0.000 0.982 50 T CA 0.223 62.292 62.100 -0.053 0.000 0.989 50 T CB 1.314 70.157 68.868 -0.042 0.000 1.058 50 T HN 0.685 nan 8.240 nan 0.000 0.529 51 T N 1.213 115.768 114.554 0.001 0.000 2.720 51 T HA -0.096 4.229 4.350 -0.042 0.000 0.268 51 T C 1.727 176.469 174.700 0.070 0.000 1.037 51 T CA 1.952 64.075 62.100 0.038 0.000 1.144 51 T CB -0.431 68.483 68.868 0.076 0.000 0.864 51 T HN 0.758 nan 8.240 nan 0.000 0.444 52 E N 1.144 121.383 120.200 0.066 0.000 2.106 52 E HA -0.068 4.257 4.350 -0.042 0.000 0.192 52 E C 2.422 179.107 176.600 0.141 0.000 0.984 52 E CA 0.865 57.318 56.400 0.088 0.000 0.806 52 E CB -0.219 29.518 29.700 0.062 0.000 0.750 52 E HN 0.537 nan 8.360 nan 0.000 0.458 53 Q N -0.478 119.400 119.800 0.130 0.000 2.079 53 Q HA -0.129 4.186 4.340 -0.042 0.000 0.200 53 Q C 2.116 178.357 176.000 0.401 0.000 0.974 53 Q CA 1.366 57.328 55.803 0.265 0.000 0.840 53 Q CB -0.155 28.621 28.738 0.063 0.000 0.898 53 Q HN 0.234 nan 8.270 nan 0.000 0.430 54 M N 0.674 120.415 119.600 0.235 0.000 2.159 54 M HA -0.102 4.352 4.480 -0.042 0.000 0.263 54 M C 1.930 178.338 176.300 0.179 0.000 1.063 54 M CA 1.728 57.158 55.300 0.216 0.000 1.110 54 M CB -0.409 32.259 32.600 0.115 0.000 1.374 54 M HN 0.158 nan 8.290 nan 0.000 0.411 55 A N -0.689 122.222 122.820 0.151 0.000 1.933 55 A HA -0.179 4.116 4.320 -0.042 0.000 0.218 55 A C 2.158 179.797 177.584 0.092 0.000 1.175 55 A CA 1.778 53.874 52.037 0.098 0.000 0.628 55 A CB -1.345 17.707 19.000 0.085 0.000 0.814 55 A HN 0.645 nan 8.150 nan 0.000 0.444 56 F N -0.255 119.706 119.950 0.018 0.000 2.134 56 F HA -0.147 4.372 4.527 -0.013 0.000 0.299 56 F C 2.307 178.073 175.800 -0.056 0.000 1.097 56 F CA 2.091 60.073 58.000 -0.031 0.000 1.264 56 F CB -0.197 38.763 39.000 -0.067 0.000 1.001 56 F HN 0.250 nan 8.300 nan 0.000 0.479 57 M N -0.426 119.253 119.600 0.131 0.000 2.080 57 M HA -0.206 4.249 4.480 -0.042 0.000 0.260 57 M C 1.964 178.213 176.300 -0.085 0.000 1.068 57 M CA 1.864 57.150 55.300 -0.024 0.000 1.109 57 M CB -0.303 32.419 32.600 0.203 0.000 1.342 57 M HN 0.097 nan 8.290 nan 0.000 0.405 58 V N 0.323 120.213 119.914 -0.040 0.000 2.343 58 V HA -0.269 3.825 4.120 -0.042 0.000 0.247 58 V C 2.407 178.400 176.094 -0.168 0.000 1.051 58 V CA 2.149 64.410 62.300 -0.065 0.000 1.036 58 V CB -0.883 30.928 31.823 -0.020 0.000 0.654 58 V HN 0.522 nan 8.190 nan 0.000 0.451 59 R N -0.046 120.289 120.500 -0.275 0.000 2.081 59 R HA -0.154 4.161 4.340 -0.042 0.000 0.235 59 R C 2.072 177.995 176.300 -0.629 0.000 1.131 59 R CA 1.861 57.683 56.100 -0.464 0.000 0.960 59 R CB -0.541 29.390 30.300 -0.615 0.000 0.856 59 R HN 0.638 nan 8.270 nan 0.000 0.436 60 H N -0.869 117.950 119.070 -0.419 0.000 2.551 60 H HA 0.264 4.805 4.556 -0.025 0.000 0.271 60 H C 0.441 175.595 175.328 -0.291 0.000 0.984 60 H CA 0.653 56.481 56.048 -0.366 0.000 1.164 60 H CB 0.326 29.785 29.762 -0.506 0.000 1.437 60 H HN 0.335 nan 8.280 nan 0.000 0.550 61 S N 0.016 115.617 115.700 -0.166 0.000 2.748 61 S HA 0.154 4.599 4.470 -0.042 0.000 0.299 61 S C 1.705 176.241 174.600 -0.107 0.000 1.119 61 S CA -0.072 58.045 58.200 -0.138 0.000 0.997 61 S CB 1.607 64.743 63.200 -0.106 0.000 1.223 61 S HN 0.186 nan 8.310 nan 0.000 0.541 62 S N -0.658 114.991 115.700 -0.085 0.000 2.447 62 S HA 0.214 4.658 4.470 -0.042 0.000 0.233 62 S C 1.697 176.270 174.600 -0.045 0.000 1.006 62 S CA 1.020 59.181 58.200 -0.064 0.000 0.957 62 S CB -1.291 61.875 63.200 -0.057 0.000 0.773 62 S HN 2.326 nan 8.310 nan 0.000 0.507 63 G N 0.630 109.411 108.800 -0.031 0.000 2.195 63 G HA2 -0.211 3.724 3.960 -0.042 0.000 0.246 63 G HA3 -0.211 3.724 3.960 -0.042 0.000 0.246 63 G C 0.020 174.947 174.900 0.045 0.000 0.984 63 G CA 0.186 45.287 45.100 0.002 0.000 0.633 63 G HN 0.538 nan 8.290 nan 0.000 0.525 64 L N 2.452 123.688 121.223 0.022 0.000 2.356 64 L HA 0.345 4.660 4.340 -0.042 0.000 0.282 64 L C 0.212 177.147 176.870 0.108 0.000 1.132 64 L CA -0.669 54.191 54.840 0.033 0.000 0.923 64 L CB 0.325 42.333 42.059 -0.084 0.000 1.278 64 L HN 0.055 nan 8.230 nan 0.000 0.436 65 I N 2.278 122.970 120.570 0.204 0.000 2.337 65 I HA 0.156 4.301 4.170 -0.042 0.000 0.291 65 I C 0.429 176.709 176.117 0.273 0.000 1.046 65 I CA -0.044 61.374 61.300 0.197 0.000 1.324 65 I CB 0.753 38.856 38.000 0.172 0.000 1.409 65 I HN 0.516 nan 8.210 nan 0.000 0.494 66 C N 4.835 124.261 119.300 0.209 0.000 2.401 66 C HA 0.850 5.285 4.460 -0.042 0.000 0.356 66 C C 0.631 175.704 174.990 0.140 0.000 1.192 66 C CA -0.563 58.584 59.018 0.216 0.000 2.028 66 C CB 1.607 29.447 27.740 0.168 0.000 2.344 66 C HN 0.851 nan 8.230 nan 0.000 0.525 67 A N 2.370 125.255 122.820 0.109 0.000 2.763 67 A HA 0.630 4.925 4.320 -0.042 0.000 0.325 67 A C -2.935 174.672 177.584 0.037 0.000 1.209 67 A CA -1.045 51.030 52.037 0.063 0.000 0.764 67 A CB 0.025 19.041 19.000 0.027 0.000 1.120 67 A HN 0.652 nan 8.150 nan 0.000 0.463 68 P HA 0.330 nan 4.420 nan 0.000 0.265 68 P C -0.355 176.953 177.300 0.014 0.000 1.193 68 P CA 0.367 63.479 63.100 0.020 0.000 0.765 68 P CB 0.577 32.297 31.700 0.032 0.000 0.823 69 L N -0.040 121.180 121.223 -0.005 0.000 2.600 69 L HA 0.747 5.062 4.340 -0.042 0.000 0.257 69 L C -0.406 176.456 176.870 -0.015 0.000 1.048 69 L CA -1.039 53.795 54.840 -0.009 0.000 0.869 69 L CB 1.908 43.952 42.059 -0.024 0.000 1.482 69 L HN 0.257 nan 8.230 nan 0.000 0.408 70 T N -2.829 111.718 114.554 -0.011 0.000 2.828 70 T HA 0.391 4.716 4.350 -0.042 0.000 0.290 70 T C -1.989 172.701 174.700 -0.017 0.000 1.019 70 T CA -1.306 60.786 62.100 -0.013 0.000 1.031 70 T CB 0.932 69.796 68.868 -0.007 0.000 1.001 70 T HN 0.567 nan 8.240 nan 0.000 0.531 71 P HA -0.116 nan 4.420 nan 0.000 0.216 71 P C 1.614 178.905 177.300 -0.015 0.000 1.150 71 P CA 0.760 63.849 63.100 -0.017 0.000 0.837 71 P CB 0.036 31.727 31.700 -0.016 0.000 0.786 72 E N -0.017 120.177 120.200 -0.011 0.000 2.118 72 E HA -0.222 4.102 4.350 -0.042 0.000 0.195 72 E C 1.915 178.510 176.600 -0.009 0.000 0.992 72 E CA 1.198 57.594 56.400 -0.007 0.000 0.804 72 E CB -0.137 29.561 29.700 -0.003 0.000 0.741 72 E HN 0.075 nan 8.360 nan 0.000 0.458 73 R N -0.077 120.415 120.500 -0.012 0.000 2.090 73 R HA -0.045 4.270 4.340 -0.042 0.000 0.228 73 R C 2.596 178.877 176.300 -0.032 0.000 1.110 73 R CA 1.599 57.689 56.100 -0.018 0.000 0.973 73 R CB -1.125 29.162 30.300 -0.022 0.000 0.869 73 R HN 0.379 nan 8.270 nan 0.000 0.440 74 T N -1.729 112.805 114.554 -0.033 0.000 2.833 74 T HA -0.080 4.245 4.350 -0.042 0.000 0.269 74 T C 1.885 176.570 174.700 -0.026 0.000 1.054 74 T CA 1.729 63.807 62.100 -0.038 0.000 1.135 74 T CB -0.342 68.506 68.868 -0.032 0.000 0.869 74 T HN 0.073 nan 8.240 nan 0.000 0.466 75 T N 1.984 116.528 114.554 -0.017 0.000 2.770 75 T HA 0.243 4.568 4.350 -0.042 0.000 0.263 75 T C 2.531 177.227 174.700 -0.007 0.000 1.039 75 T CA 1.010 63.104 62.100 -0.011 0.000 1.142 75 T CB -0.774 68.089 68.868 -0.009 0.000 0.868 75 T HN 0.569 nan 8.240 nan 0.000 0.435 76 A N 1.299 124.116 122.820 -0.006 0.000 1.940 76 A HA 0.044 4.339 4.320 -0.042 0.000 0.219 76 A C 2.043 179.631 177.584 0.007 0.000 1.176 76 A CA 1.191 53.228 52.037 0.000 0.000 0.631 76 A CB -0.687 18.316 19.000 0.004 0.000 0.814 76 A HN 0.508 nan 8.150 nan 0.000 0.446 77 L N -1.167 120.058 121.223 0.003 0.000 2.607 77 L HA 0.102 4.417 4.340 -0.042 0.000 0.228 77 L C 0.165 177.048 176.870 0.022 0.000 1.123 77 L CA 0.188 55.042 54.840 0.024 0.000 0.890 77 L CB -0.230 41.805 42.059 -0.040 0.000 1.103 77 L HN 0.344 nan 8.230 nan 0.000 0.468 78 D N 1.773 122.176 120.400 0.005 0.000 2.828 78 D HA -0.196 4.418 4.640 -0.042 0.000 0.241 78 D C -0.583 175.718 176.300 0.000 0.000 1.142 78 D CA 0.689 54.693 54.000 0.007 0.000 0.755 78 D CB -0.940 39.873 40.800 0.022 0.000 1.014 78 D HN 0.205 nan 8.370 nan 0.000 0.420 79 L N 1.827 123.038 121.223 -0.021 0.000 2.387 79 L HA 0.433 4.748 4.340 -0.042 0.000 0.259 79 L C -1.797 175.065 176.870 -0.014 0.000 1.050 79 L CA -1.611 53.211 54.840 -0.030 0.000 0.922 79 L CB 1.280 43.295 42.059 -0.072 0.000 1.280 79 L HN -0.018 nan 8.230 nan 0.000 0.449 80 P HA 0.093 nan 4.420 nan 0.000 0.274 80 P C -0.689 176.620 177.300 0.014 0.000 1.237 80 P CA -0.508 62.593 63.100 0.002 0.000 0.793 80 P CB 0.687 32.389 31.700 0.004 0.000 0.977 81 Q N 0.949 120.758 119.800 0.014 0.000 2.361 81 Q HA 0.036 4.351 4.340 -0.042 0.000 0.276 81 Q C 1.305 177.334 176.000 0.047 0.000 1.022 81 Q CA 0.245 56.069 55.803 0.035 0.000 0.898 81 Q CB 0.649 29.398 28.738 0.017 0.000 1.246 81 Q HN 0.564 nan 8.270 nan 0.000 0.410 82 M N 2.029 121.680 119.600 0.085 0.000 2.108 82 M HA -0.133 4.322 4.480 -0.042 0.000 0.261 82 M C 0.600 176.931 176.300 0.052 0.000 1.066 82 M CA 1.249 56.594 55.300 0.075 0.000 1.107 82 M CB 0.422 33.084 32.600 0.104 0.000 1.356 82 M HN 0.421 nan 8.290 nan 0.000 0.406 83 V N -0.950 118.999 119.914 0.057 0.000 2.588 83 V HA 0.315 4.409 4.120 -0.042 0.000 0.304 83 V C 0.901 177.004 176.094 0.015 0.000 1.042 83 V CA -0.033 62.292 62.300 0.042 0.000 0.877 83 V CB 1.406 33.260 31.823 0.052 0.000 0.996 83 V HN 0.491 nan 8.190 nan 0.000 0.425 84 T N 1.361 115.910 114.554 -0.007 0.000 2.821 84 T HA -0.037 4.288 4.350 -0.042 0.000 0.267 84 T C 0.817 175.375 174.700 -0.236 0.000 1.046 84 T CA 1.443 63.484 62.100 -0.099 0.000 1.139 84 T CB -0.429 68.402 68.868 -0.063 0.000 0.871 84 T HN 0.822 nan 8.240 nan 0.000 0.454 85 H N 1.774 120.856 119.070 0.019 0.000 2.418 85 H HA 0.383 4.913 4.556 -0.042 0.000 0.238 85 H C -0.219 175.122 175.328 0.021 0.000 1.403 85 H CA -0.994 55.064 56.048 0.017 0.000 1.419 85 H CB -0.139 29.630 29.762 0.012 0.000 1.463 85 H HN 0.286 nan 8.280 nan 0.000 0.515 86 N N 1.180 119.936 118.700 0.095 0.000 2.217 86 N HA -0.102 4.613 4.740 -0.042 0.000 0.268 86 N C 1.230 176.788 175.510 0.081 0.000 1.290 86 N CA 0.426 53.525 53.050 0.081 0.000 0.831 86 N CB 0.965 39.487 38.487 0.059 0.000 1.057 86 N HN 0.601 nan 8.380 nan 0.000 0.481 87 A N 3.074 125.935 122.820 0.068 0.000 2.024 87 A HA -0.138 4.157 4.320 -0.042 0.000 0.220 87 A C 0.734 178.345 177.584 0.046 0.000 1.164 87 A CA 1.209 53.277 52.037 0.051 0.000 0.643 87 A CB 0.025 19.049 19.000 0.038 0.000 0.806 87 A HN 0.711 nan 8.150 nan 0.000 0.451 88 D N -1.769 118.662 120.400 0.051 0.000 2.381 88 D HA 0.386 5.001 4.640 -0.042 0.000 0.235 88 D C -2.024 174.296 176.300 0.034 0.000 1.068 88 D CA -2.266 51.757 54.000 0.039 0.000 0.832 88 D CB 1.689 42.513 40.800 0.039 0.000 1.101 88 D HN -0.039 nan 8.370 nan 0.000 0.515 89 P HA -0.009 nan 4.420 nan 0.000 0.221 89 P C 0.409 177.715 177.300 0.009 0.000 1.150 89 P CA 0.739 63.853 63.100 0.024 0.000 0.800 89 P CB 0.349 32.063 31.700 0.024 0.000 0.787 90 R N -0.605 119.897 120.500 0.003 0.000 2.546 90 R HA 0.367 4.681 4.340 -0.042 0.000 0.320 90 R C 1.069 177.361 176.300 -0.014 0.000 1.021 90 R CA -0.224 55.870 56.100 -0.009 0.000 1.088 90 R CB 0.293 30.586 30.300 -0.012 0.000 1.278 90 R HN 0.041 nan 8.270 nan 0.000 0.557 91 G N 1.072 109.871 108.800 -0.002 0.000 2.544 91 G HA2 0.039 3.973 3.960 -0.042 0.000 0.242 91 G HA3 0.039 3.973 3.960 -0.042 0.000 0.242 91 G C 0.001 174.877 174.900 -0.041 0.000 1.247 91 G CA -0.175 44.925 45.100 0.000 0.000 0.840 91 G HN -0.016 nan 8.290 nan 0.000 0.578 92 T N 0.947 115.453 114.554 -0.080 0.000 2.866 92 T HA 0.271 4.596 4.350 -0.042 0.000 0.293 92 T C 0.988 175.518 174.700 -0.282 0.000 1.005 92 T CA 0.785 62.736 62.100 -0.250 0.000 1.162 92 T CB 0.776 69.397 68.868 -0.412 0.000 0.968 92 T HN 0.788 nan 8.240 nan 0.000 0.530 93 A N 4.827 127.497 122.820 -0.251 0.000 3.118 93 A HA 0.356 4.651 4.320 -0.042 0.000 0.256 93 A C -0.132 177.382 177.584 -0.117 0.000 1.667 93 A CA -0.567 51.392 52.037 -0.130 0.000 1.338 93 A CB -0.776 18.177 19.000 -0.078 0.000 1.127 93 A HN 0.828 nan 8.150 nan 0.000 0.634 94 Y N 1.154 121.471 120.300 0.028 0.000 2.610 94 Y HA 0.200 4.721 4.550 -0.049 0.000 0.332 94 Y C 1.758 177.686 175.900 0.047 0.000 1.201 94 Y CA 1.007 59.141 58.100 0.057 0.000 1.465 94 Y CB 0.579 39.082 38.460 0.071 0.000 1.283 94 Y HN 0.601 nan 8.280 nan 0.000 0.563 95 T N -0.452 114.220 114.554 0.197 0.000 2.852 95 T HA 0.424 4.749 4.350 -0.042 0.000 0.281 95 T C 0.023 174.799 174.700 0.126 0.000 0.993 95 T CA -1.016 61.150 62.100 0.109 0.000 0.933 95 T CB 1.051 69.940 68.868 0.034 0.000 1.187 95 T HN 0.516 nan 8.240 nan 0.000 0.559 96 V N 2.089 122.038 119.914 0.059 0.000 2.872 96 V HA 0.355 4.450 4.120 -0.042 0.000 0.307 96 V C 0.735 176.824 176.094 -0.010 0.000 1.072 96 V CA 0.120 62.441 62.300 0.035 0.000 1.148 96 V CB 0.483 32.313 31.823 0.011 0.000 0.954 96 V HN 1.267 nan 8.190 nan 0.000 0.490 97 S N 6.171 121.827 115.700 -0.074 0.000 2.614 97 S HA 0.697 5.142 4.470 -0.042 0.000 0.265 97 S C -0.310 174.161 174.600 -0.215 0.000 1.303 97 S CA -0.028 57.993 58.200 -0.299 0.000 1.000 97 S CB 1.516 64.339 63.200 -0.629 0.000 0.935 97 S HN 1.830 nan 8.310 nan 0.000 0.551 98 V N -1.987 117.784 119.914 -0.237 0.000 3.159 98 V HA 0.784 4.879 4.120 -0.042 0.000 0.308 98 V C -1.663 174.430 176.094 -0.001 0.000 1.190 98 V CA -0.972 61.292 62.300 -0.060 0.000 1.037 98 V CB 1.999 33.819 31.823 -0.005 0.000 1.060 98 V HN 0.850 nan 8.190 nan 0.000 0.437 99 D N 0.845 121.313 120.400 0.114 0.000 2.490 99 D HA 0.783 5.398 4.640 -0.042 0.000 0.232 99 D C -0.185 176.230 176.300 0.191 0.000 1.053 99 D CA 0.008 54.099 54.000 0.151 0.000 0.914 99 D CB 2.167 43.063 40.800 0.159 0.000 1.431 99 D HN 1.154 nan 8.370 nan 0.000 0.483 100 A N 0.807 123.713 122.820 0.144 0.000 2.409 100 A HA 0.318 4.613 4.320 -0.042 0.000 0.262 100 A C 0.173 177.778 177.584 0.036 0.000 1.113 100 A CA -0.098 51.986 52.037 0.078 0.000 0.790 100 A CB 0.319 19.343 19.000 0.040 0.000 1.046 100 A HN 0.362 nan 8.150 nan 0.000 0.496 101 E N 2.308 122.478 120.200 -0.051 0.000 1.941 101 E HA 0.277 4.602 4.350 -0.042 0.000 0.275 101 E C -0.528 176.068 176.600 -0.006 0.000 1.113 101 E CA 0.396 56.778 56.400 -0.030 0.000 0.878 101 E CB -0.322 29.340 29.700 -0.063 0.000 1.070 101 E HN 0.678 nan 8.360 nan 0.000 0.399 102 H N 3.682 122.709 119.070 -0.071 0.000 3.046 102 H HA 0.238 4.769 4.556 -0.041 0.000 0.363 102 H C -2.240 173.072 175.328 -0.027 0.000 1.203 102 H CA -1.784 54.222 56.048 -0.070 0.000 1.169 102 H CB 2.171 31.894 29.762 -0.065 0.000 1.851 102 H HN 0.245 nan 8.280 nan 0.000 0.546 103 P HA -0.123 nan 4.420 nan 0.000 0.222 103 P C 1.183 178.478 177.300 -0.009 0.000 1.147 103 P CA 1.529 64.497 63.100 -0.221 0.000 0.790 103 P CB 0.187 31.713 31.700 -0.289 0.000 0.780 104 S N -3.026 112.827 115.700 0.254 0.000 2.562 104 S HA 0.036 4.481 4.470 -0.042 0.000 0.221 104 S C 0.916 175.667 174.600 0.250 0.000 0.975 104 S CA 0.088 58.460 58.200 0.288 0.000 0.918 104 S CB -1.295 62.165 63.200 0.434 0.000 0.772 104 S HN 0.012 nan 8.310 nan 0.000 0.531 105 T N 3.090 117.786 114.554 0.237 0.000 2.919 105 T HA 0.389 4.713 4.350 -0.042 0.000 0.302 105 T C 1.240 175.990 174.700 0.084 0.000 1.031 105 T CA 0.366 62.566 62.100 0.167 0.000 1.127 105 T CB 1.428 70.374 68.868 0.128 0.000 0.952 105 T HN 0.635 nan 8.240 nan 0.000 0.540 106 T N -1.149 113.440 114.554 0.057 0.000 3.166 106 T HA 0.072 4.397 4.350 -0.042 0.000 0.182 106 T C 1.997 176.702 174.700 0.009 0.000 0.810 106 T CA 0.451 62.561 62.100 0.018 0.000 1.441 106 T CB -0.732 68.132 68.868 -0.008 0.000 2.201 106 T HN 0.566 nan 8.240 nan 0.000 0.414 107 T N -1.653 112.885 114.554 -0.025 0.000 3.100 107 T HA 0.460 4.785 4.350 -0.042 0.000 0.253 107 T C 1.876 176.471 174.700 -0.174 0.000 1.118 107 T CA 0.888 62.950 62.100 -0.064 0.000 1.058 107 T CB -0.352 68.465 68.868 -0.086 0.000 0.953 107 T HN 1.460 nan 8.240 nan 0.000 0.515 108 G N 1.035 109.757 108.800 -0.132 0.000 2.217 108 G HA2 -0.268 3.667 3.960 -0.042 0.000 0.246 108 G HA3 -0.268 3.667 3.960 -0.042 0.000 0.246 108 G C 0.565 175.279 174.900 -0.309 0.000 0.990 108 G CA 0.304 45.310 45.100 -0.156 0.000 0.627 108 G HN 0.556 nan 8.290 nan 0.000 0.522 109 I N 2.321 122.647 120.570 -0.407 0.000 3.462 109 I HA 0.345 4.489 4.170 -0.042 0.000 0.290 109 I C 1.830 177.905 176.117 -0.069 0.000 1.236 109 I CA 1.219 62.366 61.300 -0.255 0.000 1.418 109 I CB 0.058 37.897 38.000 -0.270 0.000 1.102 109 I HN 0.491 nan 8.210 nan 0.000 0.441 110 S N 0.595 116.272 115.700 -0.038 0.000 2.580 110 S HA 0.266 4.711 4.470 -0.042 0.000 0.266 110 S C 1.709 176.339 174.600 0.049 0.000 1.354 110 S CA -0.028 58.183 58.200 0.018 0.000 1.008 110 S CB 0.849 64.074 63.200 0.042 0.000 0.898 110 S HN 0.368 nan 8.310 nan 0.000 0.555 111 A N 1.280 124.136 122.820 0.060 0.000 1.917 111 A HA -0.211 4.084 4.320 -0.042 0.000 0.219 111 A C 2.213 179.843 177.584 0.077 0.000 1.182 111 A CA 1.963 54.041 52.037 0.069 0.000 0.633 111 A CB -1.585 17.459 19.000 0.073 0.000 0.819 111 A HN 1.089 nan 8.150 nan 0.000 0.448 112 H N 0.149 119.222 119.070 0.006 0.000 2.290 112 H HA -0.156 4.373 4.556 -0.045 0.000 0.298 112 H C 1.354 176.678 175.328 -0.007 0.000 1.087 112 H CA 2.100 58.147 56.048 -0.003 0.000 1.291 112 H CB -0.262 29.497 29.762 -0.006 0.000 1.369 112 H HN 0.403 nan 8.280 nan 0.000 0.492 113 D N 0.331 120.795 120.400 0.107 0.000 2.117 113 D HA -0.078 4.537 4.640 -0.042 0.000 0.198 113 D C 2.631 178.916 176.300 -0.025 0.000 0.982 113 D CA 0.761 54.783 54.000 0.038 0.000 0.828 113 D CB -0.218 40.640 40.800 0.096 0.000 0.967 113 D HN 0.390 nan 8.370 nan 0.000 0.464 114 R N 0.562 121.065 120.500 0.004 0.000 2.075 114 R HA 0.040 4.355 4.340 -0.042 0.000 0.232 114 R C 2.262 178.561 176.300 -0.002 0.000 1.126 114 R CA 1.086 57.201 56.100 0.023 0.000 0.963 114 R CB -0.269 30.066 30.300 0.057 0.000 0.858 114 R HN 0.099 nan 8.270 nan 0.000 0.435 115 A N 1.501 124.300 122.820 -0.034 0.000 1.908 115 A HA -0.180 4.115 4.320 -0.042 0.000 0.218 115 A C 2.105 179.627 177.584 -0.103 0.000 1.181 115 A CA 1.165 53.168 52.037 -0.057 0.000 0.627 115 A CB -0.504 18.453 19.000 -0.070 0.000 0.818 115 A HN 0.239 nan 8.150 nan 0.000 0.445 116 L N -0.174 120.933 121.223 -0.192 0.000 2.042 116 L HA -0.093 4.222 4.340 -0.042 0.000 0.210 116 L C 2.657 179.484 176.870 -0.072 0.000 1.076 116 L CA 2.300 57.013 54.840 -0.212 0.000 0.749 116 L CB -0.852 40.995 42.059 -0.354 0.000 0.893 116 L HN 0.346 nan 8.230 nan 0.000 0.432 117 A N -1.312 121.506 122.820 -0.003 0.000 1.902 117 A HA -0.243 4.052 4.320 -0.042 0.000 0.217 117 A C 2.396 180.052 177.584 0.120 0.000 1.181 117 A CA 1.881 53.987 52.037 0.116 0.000 0.623 117 A CB -1.496 17.573 19.000 0.115 0.000 0.818 117 A HN 0.645 nan 8.150 nan 0.000 0.443 118 C N -0.963 118.364 119.300 0.046 0.000 2.429 118 C HA -0.076 4.359 4.460 -0.042 0.000 0.277 118 C C 2.862 177.873 174.990 0.034 0.000 1.262 118 C CA 1.071 60.108 59.018 0.032 0.000 1.733 118 C CB -1.310 26.440 27.740 0.017 0.000 2.010 118 C HN 0.594 nan 8.230 nan 0.000 0.483 119 R N 0.221 120.724 120.500 0.005 0.000 2.096 119 R HA -0.072 4.243 4.340 -0.042 0.000 0.235 119 R C 2.205 178.536 176.300 0.052 0.000 1.127 119 R CA 1.309 57.406 56.100 -0.004 0.000 0.968 119 R CB -0.320 29.948 30.300 -0.054 0.000 0.861 119 R HN 0.577 nan 8.270 nan 0.000 0.440 120 M N 0.413 120.074 119.600 0.102 0.000 2.175 120 M HA -0.124 4.331 4.480 -0.042 0.000 0.264 120 M C 2.183 178.744 176.300 0.435 0.000 1.063 120 M CA 1.420 56.845 55.300 0.208 0.000 1.119 120 M CB -0.177 32.504 32.600 0.136 0.000 1.377 120 M HN 0.134 nan 8.290 nan 0.000 0.415 121 L N -0.266 121.174 121.223 0.362 0.000 2.079 121 L HA -0.173 4.142 4.340 -0.042 0.000 0.210 121 L C 2.572 179.506 176.870 0.108 0.000 1.081 121 L CA 1.137 56.051 54.840 0.123 0.000 0.752 121 L CB -0.618 41.373 42.059 -0.113 0.000 0.896 121 L HN 0.292 nan 8.230 nan 0.000 0.433 122 A N -0.324 122.552 122.820 0.092 0.000 2.169 122 A HA 0.312 4.607 4.320 -0.042 0.000 0.212 122 A C 1.303 178.931 177.584 0.074 0.000 1.153 122 A CA 0.443 52.517 52.037 0.061 0.000 0.756 122 A CB -0.389 18.630 19.000 0.032 0.000 0.813 122 A HN 0.271 nan 8.150 nan 0.000 0.471 123 A N 0.765 123.650 122.820 0.109 0.000 2.498 123 A HA 0.433 4.728 4.320 -0.042 0.000 0.239 123 A C -0.896 176.744 177.584 0.092 0.000 1.068 123 A CA -0.711 51.382 52.037 0.093 0.000 0.766 123 A CB 0.024 19.090 19.000 0.110 0.000 1.003 123 A HN 0.206 nan 8.150 nan 0.000 0.497 124 P HA -0.129 nan 4.420 nan 0.000 0.218 124 P C 0.506 177.846 177.300 0.065 0.000 1.149 124 P CA 1.609 64.742 63.100 0.055 0.000 0.817 124 P CB 0.027 31.751 31.700 0.039 0.000 0.785 125 D N -1.117 119.334 120.400 0.086 0.000 2.358 125 D HA 0.147 4.762 4.640 -0.042 0.000 0.224 125 D C 0.371 176.754 176.300 0.138 0.000 1.123 125 D CA -0.516 53.543 54.000 0.097 0.000 0.833 125 D CB -0.787 40.074 40.800 0.103 0.000 0.946 125 D HN -0.013 nan 8.370 nan 0.000 0.505 126 A N 0.210 123.126 122.820 0.160 0.000 2.531 126 A HA 0.281 4.576 4.320 -0.042 0.000 0.236 126 A C 0.192 177.740 177.584 -0.060 0.000 1.062 126 A CA 0.232 52.388 52.037 0.197 0.000 0.760 126 A CB 0.236 19.427 19.000 0.317 0.000 0.995 126 A HN 0.351 nan 8.150 nan 0.000 0.501 127 Q N 1.426 120.956 119.800 -0.450 0.000 2.456 127 Q HA 0.339 4.654 4.340 -0.042 0.000 0.283 127 Q C -2.115 173.781 176.000 -0.174 0.000 1.084 127 Q CA -1.863 53.722 55.803 -0.363 0.000 0.801 127 Q CB 2.130 30.544 28.738 -0.540 0.000 1.434 127 Q HN 0.398 nan 8.270 nan 0.000 0.419 128 P HA -0.235 nan 4.420 nan 0.000 0.216 128 P C 1.044 178.400 177.300 0.093 0.000 1.150 128 P CA 1.757 64.928 63.100 0.118 0.000 0.843 128 P CB 0.129 31.862 31.700 0.056 0.000 0.787 129 S N -2.085 113.590 115.700 -0.041 0.000 2.507 129 S HA -0.180 4.265 4.470 -0.042 0.000 0.235 129 S C 1.589 176.181 174.600 -0.012 0.000 0.988 129 S CA 0.805 58.998 58.200 -0.011 0.000 0.944 129 S CB -1.659 61.540 63.200 -0.002 0.000 0.762 129 S HN 0.390 nan 8.310 nan 0.000 0.526 130 H N -0.337 118.536 119.070 -0.328 0.000 2.555 130 H HA 0.235 4.765 4.556 -0.043 0.000 0.269 130 H C -0.596 174.100 175.328 -1.054 0.000 0.988 130 H CA 0.108 55.730 56.048 -0.711 0.000 1.178 130 H CB 0.049 29.226 29.762 -0.975 0.000 1.373 130 H HN 0.443 nan 8.280 nan 0.000 0.588 131 F N 0.558 120.584 119.950 0.127 0.000 2.507 131 F HA 0.387 4.888 4.527 -0.044 0.000 0.325 131 F C 0.134 175.958 175.800 0.041 0.000 1.116 131 F CA -1.128 56.913 58.000 0.067 0.000 0.930 131 F CB 1.422 40.445 39.000 0.039 0.000 1.146 131 F HN -0.225 nan 8.300 nan 0.000 0.447 132 R N 2.305 122.904 120.500 0.165 0.000 2.410 132 R HA 0.695 5.010 4.340 -0.042 0.000 0.288 132 R C -0.749 175.607 176.300 0.094 0.000 1.051 132 R CA -0.844 55.317 56.100 0.102 0.000 1.021 132 R CB 1.102 31.448 30.300 0.077 0.000 1.032 132 R HN 0.585 nan 8.270 nan 0.000 0.481 133 R N 1.868 122.402 120.500 0.056 0.000 2.621 133 R HA 0.395 4.710 4.340 -0.042 0.000 0.292 133 R C -2.120 174.180 176.300 0.000 0.000 0.969 133 R CA -1.469 54.642 56.100 0.019 0.000 0.887 133 R CB 0.759 31.075 30.300 0.026 0.000 1.180 133 R HN 0.503 nan 8.270 nan 0.000 0.450 134 P HA 0.609 nan 4.420 nan 0.000 0.289 134 P C -0.390 176.837 177.300 -0.123 0.000 1.299 134 P CA -0.503 62.550 63.100 -0.078 0.000 0.766 134 P CB 0.904 32.555 31.700 -0.082 0.000 1.226 135 G N -1.569 107.080 108.800 -0.251 0.000 2.677 135 G HA2 0.300 4.235 3.960 -0.042 0.000 0.283 135 G HA3 0.300 4.235 3.960 -0.042 0.000 0.283 135 G C -0.831 173.695 174.900 -0.622 0.000 1.221 135 G CA -0.347 44.564 45.100 -0.315 0.000 0.851 135 G HN 0.552 nan 8.290 nan 0.000 0.504 136 H N -1.788 117.143 119.070 -0.231 0.000 2.893 136 H HA 0.553 5.079 4.556 -0.051 0.000 0.270 136 H C 0.126 175.265 175.328 -0.315 0.000 1.095 136 H CA -0.118 55.799 56.048 -0.219 0.000 1.186 136 H CB 1.183 30.930 29.762 -0.025 0.000 1.562 136 H HN 0.222 nan 8.280 nan 0.000 0.536 137 V N 1.029 120.718 119.914 -0.376 0.000 2.628 137 V HA 0.263 4.358 4.120 -0.042 0.000 0.306 137 V C -0.931 174.837 176.094 -0.543 0.000 1.045 137 V CA -0.762 61.391 62.300 -0.247 0.000 0.905 137 V CB 1.701 33.495 31.823 -0.048 0.000 0.997 137 V HN 0.139 nan 8.190 nan 0.000 0.436 138 F N 5.028 125.022 119.950 0.074 0.000 2.359 138 F HA 0.461 4.955 4.527 -0.055 0.000 0.370 138 F C -2.279 173.570 175.800 0.082 0.000 1.077 138 F CA -2.445 55.617 58.000 0.103 0.000 1.136 138 F CB 1.225 40.335 39.000 0.184 0.000 1.387 138 F HN 0.301 nan 8.300 nan 0.000 0.468 139 P HA 0.189 nan 4.420 nan 0.000 0.271 139 P C -0.728 176.615 177.300 0.071 0.000 1.216 139 P CA 0.043 63.169 63.100 0.044 0.000 0.776 139 P CB 0.871 32.539 31.700 -0.054 0.000 0.881 140 L N 2.495 123.726 121.223 0.013 0.000 2.381 140 L HA 0.497 4.812 4.340 -0.042 0.000 0.274 140 L C 0.586 177.429 176.870 -0.046 0.000 0.988 140 L CA -0.831 53.979 54.840 -0.049 0.000 0.824 140 L CB 2.253 44.250 42.059 -0.103 0.000 1.263 140 L HN 0.264 nan 8.230 nan 0.000 0.410 141 R N 2.699 123.168 120.500 -0.052 0.000 2.220 141 R HA 0.538 4.852 4.340 -0.042 0.000 0.340 141 R C -0.059 176.214 176.300 -0.045 0.000 1.076 141 R CA -0.263 55.813 56.100 -0.040 0.000 0.920 141 R CB 0.925 31.206 30.300 -0.032 0.000 1.062 141 R HN 0.771 nan 8.270 nan 0.000 0.469 142 A N 3.992 126.791 122.820 -0.036 0.000 2.445 142 A HA 0.227 4.522 4.320 -0.042 0.000 0.242 142 A C 0.331 177.895 177.584 -0.032 0.000 1.075 142 A CA -0.526 51.490 52.037 -0.035 0.000 0.777 142 A CB 0.456 19.440 19.000 -0.027 0.000 1.013 142 A HN 0.694 nan 8.150 nan 0.000 0.493 143 V N -0.082 119.812 119.914 -0.034 0.000 2.881 143 V HA 0.488 4.583 4.120 -0.042 0.000 0.303 143 V C 1.374 177.454 176.094 -0.024 0.000 1.070 143 V CA 0.123 62.406 62.300 -0.029 0.000 1.074 143 V CB 0.189 31.994 31.823 -0.029 0.000 1.012 143 V HN 1.403 nan 8.190 nan 0.000 0.482 144 A N 3.189 125.996 122.820 -0.021 0.000 1.978 144 A HA 0.008 4.302 4.320 -0.042 0.000 0.220 144 A C 2.066 179.639 177.584 -0.018 0.000 1.170 144 A CA 2.003 54.029 52.037 -0.017 0.000 0.636 144 A CB -1.236 17.755 19.000 -0.015 0.000 0.810 144 A HN 1.543 nan 8.150 nan 0.000 0.448 145 G N -1.551 107.237 108.800 -0.020 0.000 2.848 145 G HA2 0.404 4.339 3.960 -0.042 0.000 0.208 145 G HA3 0.404 4.339 3.960 -0.042 0.000 0.208 145 G C 1.089 175.976 174.900 -0.023 0.000 1.152 145 G CA 0.643 45.731 45.100 -0.020 0.000 0.789 145 G HN 1.587 nan 8.290 nan 0.000 0.531 146 G N -0.621 108.164 108.800 -0.026 0.000 2.645 146 G HA2 -0.185 3.750 3.960 -0.042 0.000 0.246 146 G HA3 -0.185 3.750 3.960 -0.042 0.000 0.246 146 G C 1.215 176.093 174.900 -0.037 0.000 1.322 146 G CA 1.106 46.188 45.100 -0.030 0.000 0.898 146 G HN 1.188 nan 8.290 nan 0.000 0.573 147 V N -2.035 117.854 119.914 -0.042 0.000 2.594 147 V HA -0.106 3.989 4.120 -0.042 0.000 0.253 147 V C 2.627 178.693 176.094 -0.047 0.000 1.069 147 V CA 2.732 65.001 62.300 -0.052 0.000 1.082 147 V CB -0.770 31.017 31.823 -0.060 0.000 0.680 147 V HN 0.693 nan 8.190 nan 0.000 0.469 148 R N 0.813 121.291 120.500 -0.036 0.000 2.115 148 R HA 0.108 4.423 4.340 -0.042 0.000 0.230 148 R C 2.435 178.715 176.300 -0.033 0.000 1.111 148 R CA 1.395 57.475 56.100 -0.033 0.000 0.976 148 R CB -0.458 29.827 30.300 -0.026 0.000 0.870 148 R HN 0.633 nan 8.270 nan 0.000 0.445 149 A N 0.554 123.355 122.820 -0.032 0.000 1.935 149 A HA 0.019 4.313 4.320 -0.042 0.000 0.214 149 A C 1.055 178.619 177.584 -0.035 0.000 1.178 149 A CA 0.406 52.425 52.037 -0.030 0.000 0.640 149 A CB 0.202 19.186 19.000 -0.026 0.000 0.825 149 A HN 0.113 nan 8.150 nan 0.000 0.447 150 R N -0.125 120.350 120.500 -0.042 0.000 2.518 150 R HA 0.330 4.645 4.340 -0.042 0.000 0.296 150 R C -1.045 175.215 176.300 -0.066 0.000 1.080 150 R CA -0.497 55.574 56.100 -0.049 0.000 0.922 150 R CB 0.762 31.034 30.300 -0.046 0.000 1.184 150 R HN 0.265 nan 8.270 nan 0.000 0.445 151 R N 2.346 122.800 120.500 -0.076 0.000 4.263 151 R HA 0.179 4.494 4.340 -0.042 0.000 0.248 151 R C 0.307 176.516 176.300 -0.153 0.000 1.796 151 R CA 0.003 56.040 56.100 -0.104 0.000 1.518 151 R CB 0.846 31.090 30.300 -0.095 0.000 1.342 151 R HN 0.531 nan 8.270 nan 0.000 0.706 152 G N -1.469 107.247 108.800 -0.141 0.000 2.509 152 G HA2 0.166 4.101 3.960 -0.042 0.000 0.328 152 G HA3 0.166 4.101 3.960 -0.042 0.000 0.328 152 G C -0.085 174.707 174.900 -0.180 0.000 1.194 152 G CA -0.632 44.363 45.100 -0.175 0.000 0.967 152 G HN 0.329 nan 8.290 nan 0.000 0.488 153 H N -0.572 118.474 119.070 -0.040 0.000 2.456 153 H HA -0.039 4.498 4.556 -0.032 0.000 0.296 153 H C 2.668 177.977 175.328 -0.031 0.000 1.079 153 H CA 1.893 57.923 56.048 -0.030 0.000 1.322 153 H CB 0.185 29.939 29.762 -0.014 0.000 1.388 153 H HN 0.442 nan 8.280 nan 0.000 0.538 154 T N 0.584 115.176 114.554 0.063 0.000 2.652 154 T HA -0.163 4.162 4.350 -0.042 0.000 0.267 154 T C 1.761 176.458 174.700 -0.005 0.000 1.039 154 T CA 1.686 63.794 62.100 0.013 0.000 1.153 154 T CB -0.150 68.697 68.868 -0.036 0.000 0.863 154 T HN 0.364 nan 8.240 nan 0.000 0.428 155 E N 1.252 121.435 120.200 -0.029 0.000 2.077 155 E HA 0.027 4.352 4.350 -0.042 0.000 0.193 155 E C 2.353 178.923 176.600 -0.049 0.000 0.989 155 E CA 1.086 57.461 56.400 -0.041 0.000 0.800 155 E CB -0.586 29.082 29.700 -0.053 0.000 0.746 155 E HN 0.489 nan 8.360 nan 0.000 0.452 156 A N 0.537 123.326 122.820 -0.051 0.000 1.902 156 A HA -0.098 4.197 4.320 -0.042 0.000 0.217 156 A C 2.429 179.960 177.584 -0.089 0.000 1.181 156 A CA 1.860 53.855 52.037 -0.070 0.000 0.623 156 A CB -1.216 17.753 19.000 -0.052 0.000 0.818 156 A HN 0.358 nan 8.150 nan 0.000 0.443 157 G N -0.690 108.094 108.800 -0.026 0.000 2.404 157 G HA2 -0.093 3.841 3.960 -0.042 0.000 0.215 157 G HA3 -0.093 3.841 3.960 -0.042 0.000 0.215 157 G C 1.502 176.373 174.900 -0.048 0.000 1.174 157 G CA 1.168 46.257 45.100 -0.018 0.000 0.780 157 G HN 0.313 nan 8.290 nan 0.000 0.537 158 V N 0.650 120.551 119.914 -0.022 0.000 2.407 158 V HA -0.143 3.952 4.120 -0.042 0.000 0.248 158 V C 2.651 178.713 176.094 -0.053 0.000 1.055 158 V CA 2.243 64.533 62.300 -0.017 0.000 1.049 158 V CB -0.245 31.572 31.823 -0.011 0.000 0.662 158 V HN 0.428 nan 8.190 nan 0.000 0.455 159 E N 0.251 120.400 120.200 -0.085 0.000 2.077 159 E HA -0.187 4.138 4.350 -0.042 0.000 0.193 159 E C 2.082 178.583 176.600 -0.165 0.000 0.989 159 E CA 1.337 57.679 56.400 -0.097 0.000 0.800 159 E CB -0.305 29.340 29.700 -0.091 0.000 0.746 159 E HN 0.541 nan 8.360 nan 0.000 0.452 160 L N -0.429 120.601 121.223 -0.322 0.000 2.083 160 L HA -0.253 4.062 4.340 -0.042 0.000 0.209 160 L C 2.514 179.142 176.870 -0.403 0.000 1.083 160 L CA 1.005 55.480 54.840 -0.608 0.000 0.752 160 L CB -0.357 40.886 42.059 -1.360 0.000 0.899 160 L HN 0.354 nan 8.230 nan 0.000 0.433 161 C N -0.753 118.462 119.300 -0.142 0.000 2.413 161 C HA -0.191 4.244 4.460 -0.042 0.000 0.276 161 C C 3.007 178.043 174.990 0.076 0.000 1.236 161 C CA 0.966 60.081 59.018 0.161 0.000 1.735 161 C CB -0.960 26.876 27.740 0.160 0.000 2.031 161 C HN 0.487 nan 8.230 nan 0.000 0.474 162 R N 0.595 121.103 120.500 0.012 0.000 2.073 162 R HA -0.104 4.211 4.340 -0.042 0.000 0.234 162 R C 2.104 178.415 176.300 0.018 0.000 1.134 162 R CA 1.538 57.647 56.100 0.015 0.000 0.952 162 R CB -0.401 29.900 30.300 0.001 0.000 0.850 162 R HN 0.490 nan 8.270 nan 0.000 0.433 163 L N 0.158 121.375 121.223 -0.010 0.000 2.131 163 L HA -0.104 4.211 4.340 -0.042 0.000 0.210 163 L C 2.275 179.162 176.870 0.029 0.000 1.092 163 L CA 1.274 56.115 54.840 0.002 0.000 0.759 163 L CB -0.285 41.740 42.059 -0.057 0.000 0.903 163 L HN 0.323 nan 8.230 nan 0.000 0.435 164 A N -0.718 122.138 122.820 0.061 0.000 2.275 164 A HA 0.371 4.665 4.320 -0.042 0.000 0.212 164 A C 1.598 179.242 177.584 0.100 0.000 1.201 164 A CA 0.528 52.637 52.037 0.120 0.000 0.843 164 A CB -0.262 18.907 19.000 0.282 0.000 0.873 164 A HN 0.463 nan 8.150 nan 0.000 0.492 165 G N -0.062 108.784 108.800 0.076 0.000 2.176 165 G HA2 -0.234 3.701 3.960 -0.042 0.000 0.252 165 G HA3 -0.234 3.701 3.960 -0.042 0.000 0.252 165 G C 0.094 175.030 174.900 0.060 0.000 1.024 165 G CA 0.587 45.721 45.100 0.058 0.000 0.755 165 G HN 0.410 nan 8.290 nan 0.000 0.507 166 K N -0.392 120.062 120.400 0.089 0.000 2.210 166 K HA 0.542 4.837 4.320 -0.042 0.000 0.236 166 K C 0.995 177.635 176.600 0.066 0.000 1.016 166 K CA -1.008 55.326 56.287 0.078 0.000 0.913 166 K CB 0.526 33.102 32.500 0.127 0.000 1.141 166 K HN 0.141 nan 8.250 nan 0.000 0.462 167 R N 1.711 122.240 120.500 0.048 0.000 2.734 167 R HA 0.044 4.359 4.340 -0.042 0.000 0.266 167 R C -1.840 174.493 176.300 0.056 0.000 1.044 167 R CA -1.235 54.891 56.100 0.043 0.000 1.128 167 R CB -0.402 29.918 30.300 0.033 0.000 1.010 167 R HN 0.366 nan 8.270 nan 0.000 0.461 168 P HA 0.089 nan 4.420 nan 0.000 0.237 168 P C -0.774 176.550 177.300 0.039 0.000 1.723 168 P CA 0.156 63.281 63.100 0.041 0.000 0.882 168 P CB 0.241 31.956 31.700 0.025 0.000 1.810 169 V N 0.009 119.956 119.914 0.054 0.000 2.668 169 V HA 0.671 4.766 4.120 -0.042 0.000 0.304 169 V C 0.098 176.241 176.094 0.081 0.000 1.071 169 V CA -0.874 61.453 62.300 0.046 0.000 0.894 169 V CB 1.844 33.680 31.823 0.023 0.000 1.008 169 V HN 0.258 nan 8.190 nan 0.000 0.425 170 A N 4.126 127.006 122.820 0.099 0.000 2.347 170 A HA 1.022 5.316 4.320 -0.042 0.000 0.301 170 A C -0.943 176.707 177.584 0.110 0.000 1.163 170 A CA -0.767 51.362 52.037 0.154 0.000 0.860 170 A CB 1.999 21.132 19.000 0.222 0.000 1.367 170 A HN 0.854 nan 8.150 nan 0.000 0.461 171 V N 0.797 120.791 119.914 0.134 0.000 2.638 171 V HA 0.596 4.690 4.120 -0.042 0.000 0.306 171 V C -0.537 175.660 176.094 0.172 0.000 1.052 171 V CA -0.208 62.170 62.300 0.129 0.000 0.885 171 V CB 1.064 32.955 31.823 0.113 0.000 0.999 171 V HN 0.916 nan 8.190 nan 0.000 0.424 172 I N 0.881 121.537 120.570 0.143 0.000 2.865 172 I HA 0.982 5.127 4.170 -0.042 0.000 0.302 172 I C -0.714 175.451 176.117 0.080 0.000 1.140 172 I CA -0.468 60.903 61.300 0.119 0.000 1.021 172 I CB 2.556 40.606 38.000 0.082 0.000 1.233 172 I HN 0.582 nan 8.210 nan 0.000 0.427 173 S N 2.261 117.976 115.700 0.026 0.000 2.543 173 S HA 0.400 4.844 4.470 -0.042 0.000 0.274 173 S C -1.396 173.143 174.600 -0.103 0.000 1.149 173 S CA -0.591 57.598 58.200 -0.019 0.000 0.866 173 S CB 1.754 64.963 63.200 0.015 0.000 1.111 173 S HN 0.773 nan 8.310 nan 0.000 0.457 174 E N 2.111 122.236 120.200 -0.124 0.000 2.354 174 E HA 0.344 4.669 4.350 -0.042 0.000 0.269 174 E C -0.509 175.991 176.600 -0.167 0.000 1.036 174 E CA 0.042 56.342 56.400 -0.167 0.000 0.876 174 E CB 0.469 30.093 29.700 -0.127 0.000 1.009 174 E HN 0.491 nan 8.360 nan 0.000 0.416 175 I N 3.734 124.177 120.570 -0.212 0.000 2.322 175 I HA 0.073 4.217 4.170 -0.042 0.000 0.292 175 I C 0.131 176.126 176.117 -0.204 0.000 1.060 175 I CA -0.711 60.417 61.300 -0.288 0.000 1.309 175 I CB 0.024 37.733 38.000 -0.485 0.000 1.415 175 I HN 0.311 nan 8.210 nan 0.000 0.492 176 V N 2.476 122.294 119.914 -0.160 0.000 3.134 176 V HA 0.458 4.553 4.120 -0.042 0.000 0.313 176 V C -0.170 175.878 176.094 -0.077 0.000 1.069 176 V CA -0.661 61.580 62.300 -0.099 0.000 1.048 176 V CB 1.808 33.585 31.823 -0.077 0.000 1.119 176 V HN 0.638 nan 8.190 nan 0.000 0.461 177 D N 1.546 121.922 120.400 -0.041 0.000 2.412 177 D HA 0.241 4.856 4.640 -0.042 0.000 0.224 177 D C 0.319 176.615 176.300 -0.007 0.000 1.093 177 D CA -0.322 53.672 54.000 -0.010 0.000 0.850 177 D CB 1.331 42.131 40.800 -0.000 0.000 1.046 177 D HN 0.816 nan 8.370 nan 0.000 0.507 178 D N 2.911 123.313 120.400 0.003 0.000 2.352 178 D HA 0.147 4.762 4.640 -0.042 0.000 0.232 178 D C 1.229 177.532 176.300 0.004 0.000 1.055 178 D CA 0.329 54.326 54.000 -0.005 0.000 0.891 178 D CB -0.318 40.475 40.800 -0.012 0.000 0.897 178 D HN 0.575 nan 8.370 nan 0.000 0.529 179 G N -0.316 108.492 108.800 0.013 0.000 2.601 179 G HA2 -0.254 3.681 3.960 -0.042 0.000 0.252 179 G HA3 -0.254 3.681 3.960 -0.042 0.000 0.252 179 G C -0.726 174.185 174.900 0.019 0.000 1.294 179 G CA -0.324 44.784 45.100 0.014 0.000 0.912 179 G HN 0.435 nan 8.290 nan 0.000 0.574 180 Q N 0.097 119.906 119.800 0.015 0.000 2.309 180 Q HA 0.570 4.885 4.340 -0.042 0.000 0.264 180 Q C 0.350 176.357 176.000 0.011 0.000 1.008 180 Q CA -0.340 55.473 55.803 0.016 0.000 0.853 180 Q CB 1.771 30.518 28.738 0.015 0.000 1.314 180 Q HN 0.769 nan 8.270 nan 0.000 0.448 181 E N 0.959 121.167 120.200 0.013 0.000 2.418 181 E HA 0.221 4.545 4.350 -0.042 0.000 0.261 181 E C -1.127 175.477 176.600 0.008 0.000 1.070 181 E CA -0.180 56.225 56.400 0.009 0.000 0.931 181 E CB 0.627 30.333 29.700 0.011 0.000 0.954 181 E HN 0.331 nan 8.360 nan 0.000 0.439 182 V N 4.004 123.921 119.914 0.005 0.000 2.409 182 V HA 0.089 4.184 4.120 -0.042 0.000 0.290 182 V C -0.478 175.618 176.094 0.004 0.000 1.017 182 V CA -0.855 61.448 62.300 0.004 0.000 0.841 182 V CB 1.201 33.026 31.823 0.003 0.000 1.003 182 V HN 0.812 nan 8.190 nan 0.000 0.426 183 E N 3.890 124.093 120.200 0.005 0.000 2.558 183 E HA 0.304 4.629 4.350 -0.042 0.000 0.255 183 E C 1.330 177.932 176.600 0.003 0.000 0.968 183 E CA 1.510 57.913 56.400 0.004 0.000 0.939 183 E CB 0.374 30.077 29.700 0.005 0.000 0.921 183 E HN 1.101 nan 8.360 nan 0.000 0.477 184 G N 4.401 113.203 108.800 0.003 0.000 2.175 184 G HA2 -0.279 3.656 3.960 -0.042 0.000 0.265 184 G HA3 -0.279 3.656 3.960 -0.042 0.000 0.265 184 G C -0.104 174.797 174.900 0.001 0.000 0.979 184 G CA 0.560 45.660 45.100 0.002 0.000 0.663 184 G HN 0.484 nan 8.290 nan 0.000 0.533 185 R N -0.492 120.008 120.500 0.001 0.000 2.686 185 R HA 0.702 5.017 4.340 -0.042 0.000 0.286 185 R C 0.144 176.443 176.300 -0.001 0.000 0.969 185 R CA -0.331 55.769 56.100 -0.000 0.000 0.898 185 R CB 1.584 31.884 30.300 0.000 0.000 1.183 185 R HN 0.597 nan 8.270 nan 0.000 0.456 186 A N 2.332 125.151 122.820 -0.002 0.000 3.118 186 A HA 0.397 4.691 4.320 -0.042 0.000 0.256 186 A C 0.218 177.800 177.584 -0.004 0.000 1.667 186 A CA -0.320 51.715 52.037 -0.004 0.000 1.338 186 A CB -0.620 18.378 19.000 -0.004 0.000 1.127 186 A HN 0.444 nan 8.150 nan 0.000 0.634 187 V N -2.679 117.233 119.914 -0.004 0.000 3.147 187 V HA 0.775 4.870 4.120 -0.042 0.000 0.306 187 V C -1.133 174.959 176.094 -0.003 0.000 1.209 187 V CA -1.392 60.906 62.300 -0.004 0.000 1.023 187 V CB 1.985 33.807 31.823 -0.002 0.000 1.059 187 V HN 0.380 nan 8.190 nan 0.000 0.435 188 R N 1.450 121.948 120.500 -0.004 0.000 2.561 188 R HA 0.829 5.144 4.340 -0.042 0.000 0.297 188 R C -0.318 175.982 176.300 -0.000 0.000 0.969 188 R CA -0.256 55.843 56.100 -0.002 0.000 0.879 188 R CB 2.119 32.417 30.300 -0.004 0.000 1.178 188 R HN 1.210 nan 8.270 nan 0.000 0.445 189 A N 1.540 124.361 122.820 0.003 0.000 2.340 189 A HA 0.542 4.837 4.320 -0.042 0.000 0.268 189 A C 0.671 178.257 177.584 0.004 0.000 1.100 189 A CA 0.327 52.366 52.037 0.003 0.000 0.803 189 A CB 0.433 19.436 19.000 0.005 0.000 1.043 189 A HN 1.065 nan 8.150 nan 0.000 0.488 190 A N 1.436 124.258 122.820 0.003 0.000 2.560 190 A HA -0.076 4.219 4.320 -0.042 0.000 0.299 190 A C -1.449 176.138 177.584 0.004 0.000 1.484 190 A CA 0.641 52.681 52.037 0.004 0.000 0.749 190 A CB -2.126 16.879 19.000 0.007 0.000 1.072 190 A HN 0.752 nan 8.150 nan 0.000 0.426 191 P HA 0.650 nan 4.420 nan 0.000 0.277 191 P C 0.748 178.046 177.300 -0.004 0.000 1.271 191 P CA 0.704 63.803 63.100 -0.002 0.000 0.795 191 P CB 1.494 33.189 31.700 -0.007 0.000 1.101 192 G N -0.603 108.192 108.800 -0.008 0.000 2.474 192 G HA2 0.453 4.387 3.960 -0.042 0.000 0.234 192 G HA3 0.453 4.387 3.960 -0.042 0.000 0.234 192 G C -1.530 173.359 174.900 -0.018 0.000 1.204 192 G CA -0.530 44.564 45.100 -0.009 0.000 0.939 192 G HN 0.381 nan 8.290 nan 0.000 0.491 193 M N 0.361 119.951 119.600 -0.016 0.000 2.528 193 M HA 0.576 5.031 4.480 -0.042 0.000 0.321 193 M C -0.768 175.518 176.300 -0.024 0.000 1.153 193 M CA -0.964 54.319 55.300 -0.028 0.000 0.951 193 M CB 1.435 34.022 32.600 -0.022 0.000 1.705 193 M HN 0.397 nan 8.290 nan 0.000 0.451 194 L N 3.985 125.181 121.223 -0.046 0.000 2.380 194 L HA 0.323 4.638 4.340 -0.042 0.000 0.273 194 L C 0.111 176.978 176.870 -0.005 0.000 1.138 194 L CA 0.685 55.506 54.840 -0.032 0.000 0.832 194 L CB 0.132 42.139 42.059 -0.087 0.000 1.124 194 L HN 0.534 nan 8.230 nan 0.000 0.454 195 R N 2.769 123.283 120.500 0.023 0.000 2.854 195 R HA 0.575 4.890 4.340 -0.042 0.000 0.271 195 R C 0.610 176.952 176.300 0.069 0.000 0.994 195 R CA -0.227 55.900 56.100 0.044 0.000 0.945 195 R CB 0.902 31.225 30.300 0.039 0.000 1.194 195 R HN 0.796 nan 8.270 nan 0.000 0.476 196 G N 2.188 111.048 108.800 0.100 0.000 2.678 196 G HA2 -0.439 3.496 3.960 -0.042 0.000 0.362 196 G HA3 -0.439 3.496 3.960 -0.042 0.000 0.362 196 G C 0.653 175.617 174.900 0.107 0.000 1.169 196 G CA 1.242 46.424 45.100 0.137 0.000 0.933 196 G HN 0.684 nan 8.290 nan 0.000 0.587 197 D N 1.762 122.195 120.400 0.055 0.000 2.182 197 D HA -0.076 4.539 4.640 -0.042 0.000 0.201 197 D C 2.529 178.849 176.300 0.034 0.000 0.986 197 D CA 1.575 55.581 54.000 0.010 0.000 0.847 197 D CB -0.351 40.444 40.800 -0.009 0.000 0.942 197 D HN 0.826 nan 8.370 nan 0.000 0.467 198 E N 0.279 120.512 120.200 0.056 0.000 2.150 198 E HA -0.135 4.190 4.350 -0.042 0.000 0.193 198 E C 2.031 178.706 176.600 0.125 0.000 0.985 198 E CA 0.716 57.163 56.400 0.077 0.000 0.814 198 E CB -0.536 29.203 29.700 0.067 0.000 0.752 198 E HN 0.241 nan 8.360 nan 0.000 0.466 199 C N 1.115 120.485 119.300 0.117 0.000 2.446 199 C HA -0.019 4.416 4.460 -0.042 0.000 0.277 199 C C 2.836 177.954 174.990 0.214 0.000 1.275 199 C CA 0.388 59.498 59.018 0.154 0.000 1.727 199 C CB -0.716 27.104 27.740 0.133 0.000 2.010 199 C HN 0.297 nan 8.230 nan 0.000 0.486 200 V N 1.609 121.600 119.914 0.128 0.000 2.343 200 V HA -0.207 3.888 4.120 -0.042 0.000 0.247 200 V C 2.744 178.886 176.094 0.079 0.000 1.051 200 V CA 2.229 64.567 62.300 0.063 0.000 1.036 200 V CB -1.271 30.481 31.823 -0.119 0.000 0.654 200 V HN 0.589 nan 8.190 nan 0.000 0.451 201 A N -0.467 122.398 122.820 0.075 0.000 1.933 201 A HA -0.244 4.051 4.320 -0.042 0.000 0.218 201 A C 2.116 179.749 177.584 0.082 0.000 1.175 201 A CA 2.012 54.079 52.037 0.050 0.000 0.628 201 A CB -0.718 18.305 19.000 0.038 0.000 0.814 201 A HN 0.548 nan 8.150 nan 0.000 0.444 202 F N 1.019 120.996 119.950 0.046 0.000 2.102 202 F HA -0.099 4.403 4.527 -0.042 0.000 0.298 202 F C 2.519 178.429 175.800 0.183 0.000 1.105 202 F CA 1.415 59.490 58.000 0.125 0.000 1.239 202 F CB -0.421 38.672 39.000 0.155 0.000 0.991 202 F HN 0.256 nan 8.300 nan 0.000 0.474 203 A N 1.032 124.056 122.820 0.339 0.000 1.883 203 A HA -0.207 4.088 4.320 -0.042 0.000 0.217 203 A C 2.280 179.893 177.584 0.048 0.000 1.186 203 A CA 1.736 53.909 52.037 0.227 0.000 0.624 203 A CB -0.660 18.487 19.000 0.246 0.000 0.822 203 A HN 0.369 nan 8.150 nan 0.000 0.444 204 R N -0.456 120.044 120.500 0.000 0.000 2.081 204 R HA -0.132 4.183 4.340 -0.042 0.000 0.235 204 R C 2.263 178.463 176.300 -0.166 0.000 1.131 204 R CA 1.625 57.688 56.100 -0.062 0.000 0.960 204 R CB -0.947 29.316 30.300 -0.061 0.000 0.856 204 R HN 0.737 nan 8.270 nan 0.000 0.436 205 R N -0.138 120.182 120.500 -0.301 0.000 2.127 205 R HA -0.153 4.162 4.340 -0.042 0.000 0.238 205 R C 1.002 176.855 176.300 -0.746 0.000 1.134 205 R CA 1.624 57.373 56.100 -0.586 0.000 0.975 205 R CB -0.142 29.666 30.300 -0.819 0.000 0.865 205 R HN 0.281 nan 8.270 nan 0.000 0.447 206 W N -0.461 120.672 121.300 -0.278 0.000 3.239 206 W HA 0.365 5.010 4.660 -0.024 0.000 0.348 206 W C 0.838 177.246 176.519 -0.185 0.000 1.183 206 W CA 0.017 57.194 57.345 -0.280 0.000 1.819 206 W CB 0.752 29.954 29.460 -0.431 0.000 1.091 206 W HN 0.312 nan 8.180 nan 0.000 0.629 207 G N 1.455 110.262 108.800 0.012 0.000 2.198 207 G HA2 -0.302 3.633 3.960 -0.042 0.000 0.260 207 G HA3 -0.302 3.633 3.960 -0.042 0.000 0.260 207 G C -0.222 174.713 174.900 0.058 0.000 1.025 207 G CA -0.059 45.053 45.100 0.021 0.000 0.769 207 G HN 0.225 nan 8.290 nan 0.000 0.507 208 L N -0.686 120.593 121.223 0.093 0.000 2.334 208 L HA 0.612 4.927 4.340 -0.042 0.000 0.270 208 L C 0.527 177.479 176.870 0.136 0.000 1.018 208 L CA -1.357 53.566 54.840 0.138 0.000 0.811 208 L CB 1.196 43.381 42.059 0.209 0.000 1.271 208 L HN -0.140 nan 8.230 nan 0.000 0.443 209 K N 1.170 121.659 120.400 0.148 0.000 2.154 209 K HA 0.552 4.847 4.320 -0.042 0.000 0.264 209 K C -0.765 175.946 176.600 0.186 0.000 1.008 209 K CA -0.436 55.937 56.287 0.143 0.000 0.937 209 K CB 2.362 34.938 32.500 0.127 0.000 1.002 209 K HN 0.321 nan 8.250 nan 0.000 0.469 210 V N 1.864 121.897 119.914 0.200 0.000 2.760 210 V HA 0.609 4.704 4.120 -0.042 0.000 0.309 210 V C -0.936 175.361 176.094 0.337 0.000 1.077 210 V CA -0.468 61.993 62.300 0.269 0.000 0.910 210 V CB 1.409 33.404 31.823 0.286 0.000 1.008 210 V HN 1.096 nan 8.190 nan 0.000 0.424 211 C N 2.527 121.979 119.300 0.254 0.000 3.336 211 C HA 0.954 5.389 4.460 -0.042 0.000 0.339 211 C C -0.076 174.782 174.990 -0.220 0.000 1.468 211 C CA 0.073 59.130 59.018 0.065 0.000 1.287 211 C CB 1.192 28.942 27.740 0.017 0.000 1.682 211 C HN 1.209 nan 8.230 nan 0.000 0.451 212 T N -1.379 112.922 114.554 -0.422 0.000 2.918 212 T HA 0.585 4.910 4.350 -0.042 0.000 0.286 212 T C 0.800 175.372 174.700 -0.213 0.000 1.026 212 T CA -0.694 61.172 62.100 -0.389 0.000 1.031 212 T CB 1.053 69.594 68.868 -0.545 0.000 1.046 212 T HN 0.662 nan 8.240 nan 0.000 0.479 213 I N 0.717 121.181 120.570 -0.177 0.000 2.361 213 I HA -0.128 4.017 4.170 -0.042 0.000 0.251 213 I C 2.773 178.815 176.117 -0.126 0.000 1.133 213 I CA 1.447 62.658 61.300 -0.147 0.000 1.413 213 I CB -0.282 37.612 38.000 -0.177 0.000 1.073 213 I HN 0.901 nan 8.210 nan 0.000 0.424 214 E N 1.319 121.436 120.200 -0.138 0.000 2.085 214 E HA -0.282 4.043 4.350 -0.042 0.000 0.194 214 E C 1.537 178.087 176.600 -0.083 0.000 0.994 214 E CA 1.812 58.150 56.400 -0.104 0.000 0.801 214 E CB 0.065 29.701 29.700 -0.107 0.000 0.743 214 E HN 0.414 nan 8.360 nan 0.000 0.453 215 D N 0.179 120.515 120.400 -0.108 0.000 2.178 215 D HA -0.152 4.462 4.640 -0.042 0.000 0.202 215 D C 1.895 178.182 176.300 -0.022 0.000 0.974 215 D CA 0.821 54.786 54.000 -0.059 0.000 0.841 215 D CB -0.239 40.519 40.800 -0.071 0.000 0.953 215 D HN 0.280 nan 8.370 nan 0.000 0.478 216 M N -0.007 119.560 119.600 -0.054 0.000 2.117 216 M HA -0.128 4.326 4.480 -0.042 0.000 0.262 216 M C 1.917 178.224 176.300 0.013 0.000 1.065 216 M CA 1.196 56.475 55.300 -0.034 0.000 1.114 216 M CB 0.044 32.596 32.600 -0.081 0.000 1.361 216 M HN -0.054 nan 8.290 nan 0.000 0.408 217 I N 0.103 120.662 120.570 -0.019 0.000 2.226 217 I HA -0.262 3.883 4.170 -0.042 0.000 0.245 217 I C 2.583 178.703 176.117 0.006 0.000 1.100 217 I CA 1.251 62.544 61.300 -0.013 0.000 1.374 217 I CB -0.584 37.395 38.000 -0.036 0.000 1.057 217 I HN 0.348 nan 8.210 nan 0.000 0.413 218 A N -0.016 122.809 122.820 0.008 0.000 1.940 218 A HA -0.326 3.968 4.320 -0.042 0.000 0.219 218 A C 2.156 179.755 177.584 0.024 0.000 1.176 218 A CA 2.255 54.297 52.037 0.009 0.000 0.631 218 A CB -1.037 17.968 19.000 0.009 0.000 0.814 218 A HN 0.555 nan 8.150 nan 0.000 0.446 219 H N -0.463 118.588 119.070 -0.032 0.000 2.293 219 H HA -0.090 4.441 4.556 -0.041 0.000 0.300 219 H C 1.872 177.184 175.328 -0.026 0.000 1.082 219 H CA 2.199 58.231 56.048 -0.026 0.000 1.308 219 H CB -0.190 29.554 29.762 -0.030 0.000 1.375 219 H HN 0.122 nan 8.280 nan 0.000 0.495 220 V N 1.018 120.976 119.914 0.072 0.000 2.392 220 V HA -0.241 3.854 4.120 -0.042 0.000 0.249 220 V C 2.070 178.133 176.094 -0.051 0.000 1.059 220 V CA 2.244 64.549 62.300 0.009 0.000 1.051 220 V CB -0.505 31.338 31.823 0.034 0.000 0.658 220 V HN 0.546 nan 8.190 nan 0.000 0.455 221 E N -0.045 120.130 120.200 -0.043 0.000 2.209 221 E HA -0.249 4.076 4.350 -0.042 0.000 0.196 221 E C 2.184 178.743 176.600 -0.067 0.000 0.993 221 E CA 1.008 57.380 56.400 -0.046 0.000 0.819 221 E CB -0.173 29.507 29.700 -0.033 0.000 0.745 221 E HN 0.615 nan 8.360 nan 0.000 0.477 222 K N -0.119 120.214 120.400 -0.110 0.000 2.147 222 K HA -0.092 4.203 4.320 -0.042 0.000 0.205 222 K C 1.958 178.498 176.600 -0.101 0.000 1.049 222 K CA 1.444 57.660 56.287 -0.119 0.000 0.936 222 K CB 0.048 32.441 32.500 -0.179 0.000 0.722 222 K HN 0.022 nan 8.250 nan 0.000 0.446 223 T N 0.425 114.917 114.554 -0.105 0.000 3.021 223 T HA 0.031 4.355 4.350 -0.042 0.000 0.245 223 T C 1.234 175.907 174.700 -0.046 0.000 1.028 223 T CA 0.596 62.654 62.100 -0.071 0.000 1.139 223 T CB 0.234 69.060 68.868 -0.070 0.000 0.884 223 T HN 0.111 nan 8.240 nan 0.000 0.457 224 E N 0.706 120.881 120.200 -0.043 0.000 2.472 224 E HA 0.329 4.654 4.350 -0.042 0.000 0.196 224 E C 1.209 177.792 176.600 -0.027 0.000 1.033 224 E CA 0.201 56.583 56.400 -0.030 0.000 0.886 224 E CB 0.312 29.997 29.700 -0.025 0.000 0.944 224 E HN 0.504 nan 8.360 nan 0.000 0.492 225 G N 2.362 111.143 108.800 -0.031 0.000 2.860 225 G HA2 -0.268 3.667 3.960 -0.042 0.000 0.553 225 G HA3 -0.268 3.667 3.960 -0.042 0.000 0.553 225 G C -0.494 174.392 174.900 -0.024 0.000 1.439 225 G CA -0.555 44.529 45.100 -0.026 0.000 0.879 225 G HN 0.085 nan 8.290 nan 0.000 0.545 226 K N -0.100 120.287 120.400 -0.021 0.000 2.326 226 K HA 0.408 4.703 4.320 -0.042 0.000 0.275 226 K C 0.808 177.397 176.600 -0.018 0.000 1.018 226 K CA -0.660 55.615 56.287 -0.020 0.000 0.962 226 K CB 1.493 33.982 32.500 -0.018 0.000 0.953 226 K HN 0.478 nan 8.250 nan 0.000 0.475 227 L N 0.000 121.212 121.223 -0.019 0.000 2.949 227 L HA 0.000 4.315 4.340 -0.042 0.000 0.249 227 L CA 0.000 54.830 54.840 -0.018 0.000 0.813 227 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502