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 2rmb_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.313 55.300 0.023 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 V N 2.652 122.584 119.914 0.030 0.000 2.555 2 V HA 0.039 nan 4.120 nan 0.000 0.286 2 V C -0.497 175.625 176.094 0.047 0.000 1.044 2 V CA -0.217 62.105 62.300 0.036 0.000 1.026 2 V CB 0.170 32.011 31.823 0.030 0.000 0.981 2 V HN -0.027 8.178 8.190 0.025 0.000 0.480 3 N N 6.602 125.339 118.700 0.062 0.000 2.454 3 N HA 0.150 nan 4.740 nan 0.000 0.260 3 N C -1.949 173.598 175.510 0.062 0.000 1.218 3 N CA -1.520 51.577 53.050 0.079 0.000 0.904 3 N CB 0.345 38.902 38.487 0.117 0.000 1.065 3 N HN 0.247 8.665 8.380 0.063 0.000 0.462 4 P HA 0.060 nan 4.420 nan 0.000 0.277 4 P C -1.376 175.958 177.300 0.056 0.000 1.240 4 P CA -0.292 62.841 63.100 0.056 0.000 0.798 4 P CB 1.099 32.833 31.700 0.057 0.000 0.979 5 T N 0.556 115.149 114.554 0.066 0.000 2.807 5 T HA 0.611 nan 4.350 nan 0.000 0.279 5 T C -1.223 173.548 174.700 0.119 0.000 0.993 5 T CA -0.348 61.799 62.100 0.079 0.000 0.970 5 T CB 1.982 70.891 68.868 0.069 0.000 0.950 5 T HN -0.016 8.129 8.240 0.066 0.134 0.441 6 V N -0.005 119.998 119.914 0.150 0.000 3.001 6 V HA 1.202 nan 4.120 nan 0.000 0.314 6 V C -2.320 173.880 176.094 0.176 0.000 1.099 6 V CA -3.315 59.070 62.300 0.141 0.000 0.989 6 V CB 3.154 35.045 31.823 0.114 0.000 1.040 6 V HN 0.446 8.732 8.190 0.159 0.000 0.434 7 F N -2.295 117.721 119.950 0.111 0.000 2.611 7 F HA 1.039 nan 4.527 nan 0.000 0.324 7 F C -2.380 173.601 175.800 0.302 0.000 1.061 7 F CA -3.476 54.568 58.000 0.074 0.000 0.954 7 F CB 3.423 42.450 39.000 0.045 0.000 1.301 7 F HN 0.382 8.479 8.300 -0.339 0.000 0.482 8 F N -1.420 118.658 119.950 0.214 0.000 2.547 8 F HA 0.419 nan 4.527 nan 0.000 0.316 8 F C -1.555 174.417 175.800 0.286 0.000 1.121 8 F CA -2.903 55.217 58.000 0.200 0.000 0.911 8 F CB 3.040 42.234 39.000 0.322 0.000 1.179 8 F HN 0.639 9.155 8.300 0.361 0.000 0.443 9 D N 4.334 125.007 120.400 0.454 0.000 2.373 9 D HA 0.526 nan 4.640 nan 0.000 0.227 9 D C -1.103 175.334 176.300 0.229 0.000 1.091 9 D CA -0.004 54.185 54.000 0.315 0.000 0.840 9 D CB 1.561 42.533 40.800 0.287 0.000 1.060 9 D HN 0.731 9.222 8.370 0.395 0.117 0.502 10 I N 3.152 123.842 120.570 0.200 0.000 2.396 10 I HA 0.548 nan 4.170 nan 0.000 0.292 10 I C -1.636 174.540 176.117 0.098 0.000 0.999 10 I CA -1.733 59.665 61.300 0.164 0.000 1.310 10 I CB 0.328 38.420 38.000 0.154 0.000 1.404 10 I HN 0.774 9.097 8.210 0.189 0.000 0.496 11 A N 6.718 129.579 122.820 0.070 0.000 2.386 11 A HA 0.729 nan 4.320 nan 0.000 0.311 11 A C -2.075 175.491 177.584 -0.031 0.000 1.068 11 A CA -1.626 50.426 52.037 0.026 0.000 0.743 11 A CB 3.286 22.303 19.000 0.028 0.000 1.258 11 A HN 0.820 9.021 8.150 0.086 0.000 0.429 12 V N 2.343 122.207 119.914 -0.084 0.000 2.294 12 V HA 0.267 nan 4.120 nan 0.000 0.272 12 V C -0.077 175.930 176.094 -0.144 0.000 1.027 12 V CA -1.147 61.022 62.300 -0.218 0.000 0.823 12 V CB -1.448 30.160 31.823 -0.359 0.000 1.030 12 V HN 0.463 8.624 8.190 -0.049 0.000 0.457 13 D N 6.536 126.866 120.400 -0.117 0.000 3.958 13 D HA -0.383 nan 4.640 nan 0.000 0.210 13 D C 0.510 176.790 176.300 -0.034 0.000 1.329 13 D CA 3.226 57.186 54.000 -0.066 0.000 2.355 13 D CB -0.848 39.916 40.800 -0.059 0.000 1.233 13 D HN 0.885 9.179 8.370 -0.127 0.000 0.407 14 G N -1.948 106.836 108.800 -0.027 0.000 2.472 14 G HA2 0.033 nan 3.960 nan 0.000 0.212 14 G HA3 0.033 nan 3.960 nan 0.000 0.212 14 G C -0.673 174.227 174.900 -0.001 0.000 1.484 14 G CA 0.320 45.415 45.100 -0.008 0.000 0.542 14 G HN -0.140 8.075 8.290 -0.035 0.053 1.118 15 E N 2.465 122.663 120.200 -0.003 0.000 2.529 15 E HA 0.116 nan 4.350 nan 0.000 0.259 15 E C -1.828 174.781 176.600 0.015 0.000 0.966 15 E CA -3.097 53.308 56.400 0.009 0.000 0.937 15 E CB -0.891 28.818 29.700 0.014 0.000 0.923 15 E HN -0.185 8.171 8.360 -0.007 0.000 0.468 16 P HA -0.051 nan 4.420 nan 0.000 0.262 16 P C -1.391 175.933 177.300 0.041 0.000 1.199 16 P CA 0.420 63.542 63.100 0.036 0.000 0.763 16 P CB 0.424 32.145 31.700 0.035 0.000 0.790 17 L N 5.257 126.510 121.223 0.050 0.000 2.200 17 L HA 0.294 nan 4.340 nan 0.000 0.200 17 L C -0.256 176.648 176.870 0.057 0.000 1.072 17 L CA 0.235 55.111 54.840 0.060 0.000 0.787 17 L CB 1.389 43.490 42.059 0.070 0.000 0.957 17 L HN 0.579 8.739 8.230 0.053 0.102 0.459 18 G N -4.151 104.688 108.800 0.065 0.000 2.341 18 G HA2 -0.124 nan 3.960 nan 0.000 0.293 18 G HA3 -0.124 nan 3.960 nan 0.000 0.293 18 G C -3.416 171.532 174.900 0.081 0.000 1.298 18 G CA -0.428 44.705 45.100 0.055 0.000 0.868 18 G HN -0.886 7.451 8.290 0.078 0.000 0.540 19 R N -0.915 119.619 120.500 0.058 0.000 2.589 19 R HA 0.852 nan 4.340 nan 0.000 0.293 19 R C -1.325 174.986 176.300 0.019 0.000 0.963 19 R CA -0.705 55.448 56.100 0.087 0.000 0.905 19 R CB 2.154 32.480 30.300 0.045 0.000 1.144 19 R HN 0.133 8.419 8.270 0.027 0.000 0.459 20 V N 5.960 125.872 119.914 -0.003 0.000 2.487 20 V HA 0.558 nan 4.120 nan 0.000 0.298 20 V C -1.493 174.341 176.094 -0.433 0.000 1.028 20 V CA -1.507 60.639 62.300 -0.257 0.000 0.860 20 V CB 2.508 34.136 31.823 -0.327 0.000 0.991 20 V HN 0.656 8.918 8.190 0.120 0.000 0.427 21 S N 4.477 119.897 115.700 -0.466 0.000 2.578 21 S HA 0.993 nan 4.470 nan 0.000 0.301 21 S C -0.987 173.254 174.600 -0.598 0.000 1.091 21 S CA -2.287 55.696 58.200 -0.363 0.000 1.032 21 S CB 2.320 65.455 63.200 -0.109 0.000 1.064 21 S HN 0.758 8.832 8.310 -0.393 0.000 0.508 22 F N -0.830 119.048 119.950 -0.120 0.000 2.565 22 F HA 0.547 nan 4.527 nan 0.000 0.313 22 F C -1.575 174.111 175.800 -0.190 0.000 1.091 22 F CA -1.054 56.818 58.000 -0.214 0.000 0.915 22 F CB 4.223 43.028 39.000 -0.324 0.000 1.208 22 F HN 0.828 9.135 8.300 0.012 0.000 0.453 23 E N 2.068 122.226 120.200 -0.071 0.000 2.227 23 E HA 0.619 nan 4.350 nan 0.000 0.282 23 E C -1.404 174.985 176.600 -0.352 0.000 1.015 23 E CA -1.467 54.855 56.400 -0.129 0.000 0.823 23 E CB 2.304 31.954 29.700 -0.084 0.000 1.081 23 E HN 0.471 8.763 8.360 -0.113 0.000 0.396 24 L N 5.201 126.302 121.223 -0.203 0.000 2.296 24 L HA 0.413 nan 4.340 nan 0.000 0.286 24 L C 0.117 176.959 176.870 -0.046 0.000 1.023 24 L CA -1.621 53.086 54.840 -0.222 0.000 0.812 24 L CB 1.419 43.478 42.059 -0.001 0.000 1.223 24 L HN 0.600 8.791 8.230 -0.065 0.000 0.421 25 F N 3.838 123.795 119.950 0.013 0.000 2.651 25 F HA 0.077 nan 4.527 nan 0.000 0.369 25 F C -0.030 175.790 175.800 0.034 0.000 1.187 25 F CA -2.543 55.463 58.000 0.010 0.000 1.335 25 F CB -2.964 36.025 39.000 -0.019 0.000 1.707 25 F HN 0.930 9.084 8.300 -0.243 0.000 0.637 26 A N 3.152 126.089 122.820 0.196 0.000 2.121 26 A HA -0.276 nan 4.320 nan 0.000 0.218 26 A C 0.695 178.337 177.584 0.098 0.000 1.154 26 A CA 2.494 54.608 52.037 0.127 0.000 0.679 26 A CB -0.747 18.308 19.000 0.092 0.000 0.795 26 A HN 0.072 8.374 8.150 0.181 -0.044 0.458 27 D N -3.332 117.128 120.400 0.099 0.000 2.348 27 D HA -0.160 nan 4.640 nan 0.000 0.216 27 D C 0.936 177.256 176.300 0.033 0.000 0.970 27 D CA 1.432 55.463 54.000 0.052 0.000 0.889 27 D CB -0.031 40.790 40.800 0.035 0.000 0.912 27 D HN -0.349 8.269 8.370 0.133 -0.169 0.524 28 K N -2.591 117.841 120.400 0.053 0.000 2.325 28 K HA 0.246 nan 4.320 nan 0.000 0.203 28 K C 0.776 177.402 176.600 0.043 0.000 1.128 28 K CA 0.301 56.603 56.287 0.025 0.000 0.931 28 K CB 2.725 35.221 32.500 -0.006 0.000 1.125 28 K HN -0.346 7.804 8.250 0.104 0.162 0.487 29 V N -3.984 115.983 119.914 0.089 0.000 2.320 29 V HA 0.620 nan 4.120 nan 0.000 0.257 29 V C -2.117 174.032 176.094 0.091 0.000 0.996 29 V CA -3.488 58.861 62.300 0.082 0.000 0.928 29 V CB -1.087 30.804 31.823 0.113 0.000 1.169 29 V HN -0.100 8.169 8.190 0.132 0.000 0.475 30 P HA -0.136 nan 4.420 nan 0.000 0.217 30 P C 1.218 178.553 177.300 0.057 0.000 1.150 30 P CA 2.835 65.971 63.100 0.059 0.000 0.832 30 P CB 0.287 32.009 31.700 0.036 0.000 0.787 31 K N -2.118 118.305 120.400 0.038 0.000 2.103 31 K HA -0.209 nan 4.320 nan 0.000 0.204 31 K C 2.177 178.855 176.600 0.131 0.000 1.052 31 K CA 3.566 59.864 56.287 0.019 0.000 0.945 31 K CB 0.048 32.474 32.500 -0.123 0.000 0.722 31 K HN -0.226 8.517 8.250 0.031 -0.474 0.443 32 T N 1.623 116.286 114.554 0.182 0.000 2.777 32 T HA -0.218 nan 4.350 nan 0.000 0.266 32 T C 1.777 176.454 174.700 -0.038 0.000 1.040 32 T CA 4.552 66.762 62.100 0.182 0.000 1.141 32 T CB -0.428 68.509 68.868 0.115 0.000 0.868 32 T HN -0.187 8.487 8.240 0.150 -0.345 0.444 33 A N 0.712 123.556 122.820 0.041 0.000 1.930 33 A HA -0.210 nan 4.320 nan 0.000 0.217 33 A C 1.644 179.273 177.584 0.074 0.000 1.175 33 A CA 3.200 55.288 52.037 0.084 0.000 0.627 33 A CB -0.793 18.288 19.000 0.136 0.000 0.815 33 A HN 0.148 8.352 8.150 0.089 0.000 0.443 34 E N -1.198 119.035 120.200 0.055 0.000 2.077 34 E HA -0.362 nan 4.350 nan 0.000 0.193 34 E C 1.901 178.456 176.600 -0.075 0.000 0.989 34 E CA 2.385 58.795 56.400 0.017 0.000 0.800 34 E CB -0.309 29.426 29.700 0.058 0.000 0.746 34 E HN -0.147 8.256 8.360 0.072 0.000 0.452 35 N N -0.225 118.399 118.700 -0.125 0.000 2.036 35 N HA -0.335 nan 4.740 nan 0.000 0.195 35 N C 1.979 177.392 175.510 -0.161 0.000 1.037 35 N CA 3.420 56.292 53.050 -0.297 0.000 0.855 35 N CB -0.038 38.245 38.487 -0.339 0.000 1.033 35 N HN -0.629 7.732 8.380 -0.031 0.000 0.423 36 F N 0.579 120.412 119.950 -0.194 0.000 2.134 36 F HA -0.354 nan 4.527 nan 0.000 0.299 36 F C 1.633 177.381 175.800 -0.087 0.000 1.097 36 F CA 3.597 61.544 58.000 -0.090 0.000 1.264 36 F CB 0.293 39.236 39.000 -0.095 0.000 1.001 36 F HN -0.576 7.758 8.300 0.056 0.000 0.479 37 R N -0.513 120.022 120.500 0.058 0.000 2.070 37 R HA -0.513 nan 4.340 nan 0.000 0.233 37 R C 1.962 178.155 176.300 -0.179 0.000 1.137 37 R CA 3.645 59.730 56.100 -0.026 0.000 0.945 37 R CB -0.108 30.200 30.300 0.012 0.000 0.845 37 R HN 0.023 8.363 8.270 0.117 0.000 0.430 38 A N -1.086 121.598 122.820 -0.227 0.000 1.940 38 A HA -0.234 nan 4.320 nan 0.000 0.219 38 A C 2.523 179.831 177.584 -0.459 0.000 1.176 38 A CA 3.034 54.880 52.037 -0.318 0.000 0.631 38 A CB -0.777 18.014 19.000 -0.347 0.000 0.814 38 A HN 0.147 8.184 8.150 -0.188 0.000 0.446 39 L N -3.413 117.467 121.223 -0.571 0.000 2.217 39 L HA -0.329 nan 4.340 nan 0.000 0.211 39 L C 2.373 178.776 176.870 -0.778 0.000 1.107 39 L CA 2.641 56.977 54.840 -0.840 0.000 0.783 39 L CB -0.461 40.896 42.059 -1.170 0.000 0.919 39 L HN -0.057 7.875 8.230 -0.497 0.000 0.442 40 S N 0.258 115.646 115.700 -0.521 0.000 2.387 40 S HA -0.177 nan 4.470 nan 0.000 0.226 40 S C 1.966 176.424 174.600 -0.237 0.000 1.026 40 S CA 3.571 61.624 58.200 -0.245 0.000 0.972 40 S CB 0.016 63.119 63.200 -0.161 0.000 0.814 40 S HN 0.152 8.070 8.310 -0.503 0.090 0.477 41 T N -5.267 109.140 114.554 -0.245 0.000 3.043 41 T HA 0.136 nan 4.350 nan 0.000 0.263 41 T C 1.659 176.224 174.700 -0.225 0.000 1.094 41 T CA 0.449 62.432 62.100 -0.195 0.000 1.127 41 T CB 0.612 69.388 68.868 -0.154 0.000 0.905 41 T HN -0.191 7.892 8.240 -0.262 0.000 0.490 42 G N 3.484 112.090 108.800 -0.325 0.000 2.162 42 G HA2 -0.399 nan 3.960 nan 0.000 0.260 42 G HA3 -0.399 nan 3.960 nan 0.000 0.260 42 G C 0.638 175.334 174.900 -0.339 0.000 0.976 42 G CA 0.461 45.344 45.100 -0.363 0.000 0.655 42 G HN 0.210 8.252 8.290 -0.379 0.020 0.533 43 E N 0.437 120.456 120.200 -0.301 0.000 2.219 43 E HA -0.266 nan 4.350 nan 0.000 0.198 43 E C 0.874 177.303 176.600 -0.285 0.000 0.998 43 E CA 2.223 58.476 56.400 -0.245 0.000 0.818 43 E CB -0.480 29.099 29.700 -0.202 0.000 0.741 43 E HN -0.404 7.723 8.360 -0.296 0.055 0.477 44 K N -2.585 117.548 120.400 -0.444 0.000 2.444 44 K HA 0.027 nan 4.320 nan 0.000 0.193 44 K C 0.522 176.885 176.600 -0.396 0.000 1.024 44 K CA -0.921 55.091 56.287 -0.459 0.000 1.077 44 K CB -0.356 31.730 32.500 -0.691 0.000 0.833 44 K HN -0.349 7.534 8.250 -0.559 0.032 0.517 45 G N -0.509 108.086 108.800 -0.343 0.000 2.176 45 G HA2 -0.342 nan 3.960 nan 0.000 0.232 45 G HA3 -0.342 nan 3.960 nan 0.000 0.232 45 G C -1.255 173.616 174.900 -0.048 0.000 0.986 45 G CA 0.262 45.281 45.100 -0.135 0.000 0.643 45 G HN 0.197 8.071 8.290 -0.375 0.191 0.522 46 F N -4.913 114.883 119.950 -0.258 0.000 2.693 46 F HA 0.481 nan 4.527 nan 0.000 0.309 46 F C -2.315 173.105 175.800 -0.633 0.000 1.129 46 F CA -2.527 55.236 58.000 -0.395 0.000 0.948 46 F CB 1.515 40.323 39.000 -0.320 0.000 1.315 46 F HN -1.025 6.745 8.300 -0.805 0.048 0.447 47 G N -1.529 106.795 108.800 -0.794 0.000 2.360 47 G HA2 -0.093 nan 3.960 nan 0.000 0.276 47 G HA3 -0.093 nan 3.960 nan 0.000 0.276 47 G C -1.610 172.836 174.900 -0.757 0.000 1.256 47 G CA 0.299 44.825 45.100 -0.956 0.000 0.890 47 G HN -0.501 7.305 8.290 -0.808 0.000 0.486 48 Y N -1.654 118.412 120.300 -0.389 0.000 2.475 48 Y HA -0.082 nan 4.550 nan 0.000 0.289 48 Y C 0.759 176.518 175.900 -0.235 0.000 1.121 48 Y CA -0.377 57.562 58.100 -0.268 0.000 1.257 48 Y CB 0.912 39.173 38.460 -0.331 0.000 1.026 48 Y HN 0.099 8.057 8.280 -0.536 0.000 0.555 49 K N 0.198 120.551 120.400 -0.077 0.000 2.472 49 K HA -0.360 nan 4.320 nan 0.000 0.280 49 K C 0.879 177.469 176.600 -0.016 0.000 1.028 49 K CA 2.050 58.300 56.287 -0.061 0.000 1.045 49 K CB -0.273 32.187 32.500 -0.066 0.000 0.902 49 K HN -0.427 7.739 8.250 -0.140 0.000 0.478 50 G N 6.092 114.893 108.800 0.000 0.000 2.234 50 G HA2 -0.355 nan 3.960 nan 0.000 0.235 50 G HA3 -0.355 nan 3.960 nan 0.000 0.235 50 G C -0.390 174.555 174.900 0.075 0.000 0.997 50 G CA 0.119 45.240 45.100 0.035 0.000 0.623 50 G HN 0.978 9.256 8.290 -0.020 0.000 0.514 51 S N 1.435 117.187 115.700 0.087 0.000 2.634 51 S HA 0.331 nan 4.470 nan 0.000 0.261 51 S C -0.532 174.101 174.600 0.055 0.000 1.271 51 S CA 0.215 58.503 58.200 0.145 0.000 0.985 51 S CB 1.800 65.096 63.200 0.160 0.000 0.968 51 S HN -0.149 8.118 8.310 0.047 0.071 0.568 52 C N -3.940 115.403 119.300 0.072 0.000 3.044 52 C HA 0.904 nan 4.460 nan 0.000 0.315 52 C C -0.630 174.344 174.990 -0.028 0.000 1.320 52 C CA -2.809 56.253 59.018 0.073 0.000 1.582 52 C CB 3.659 31.478 27.740 0.132 0.000 2.039 52 C HN 0.088 8.399 8.230 0.135 0.000 0.466 53 F N 1.167 121.147 119.950 0.050 0.000 2.390 53 F HA 0.141 nan 4.527 nan 0.000 0.361 53 F C 0.385 176.198 175.800 0.022 0.000 1.124 53 F CA -0.303 57.696 58.000 -0.003 0.000 1.149 53 F CB 0.341 39.340 39.000 -0.001 0.000 1.160 53 F HN 0.068 8.631 8.300 0.438 0.000 0.501 54 H N 1.935 121.055 119.070 0.083 0.000 2.551 54 H HA 0.002 nan 4.556 nan 0.000 0.266 54 H C -0.291 175.080 175.328 0.070 0.000 0.977 54 H CA 0.148 56.236 56.048 0.066 0.000 1.163 54 H CB 0.937 30.712 29.762 0.023 0.000 1.381 54 H HN -0.094 8.164 8.280 -0.037 0.000 0.581 55 R N -0.778 119.622 120.500 -0.166 0.000 2.549 55 R HA 0.320 nan 4.340 nan 0.000 0.291 55 R C -2.895 173.366 176.300 -0.064 0.000 1.164 55 R CA 0.052 56.090 56.100 -0.103 0.000 0.973 55 R CB 2.757 32.941 30.300 -0.195 0.000 1.210 55 R HN -0.912 7.188 8.270 -0.203 0.048 0.422 56 I N 7.303 127.878 120.570 0.009 0.000 2.447 56 I HA 0.637 nan 4.170 nan 0.000 0.287 56 I C -1.915 174.224 176.117 0.036 0.000 1.023 56 I CA -0.859 60.449 61.300 0.013 0.000 1.083 56 I CB 3.648 41.676 38.000 0.047 0.000 1.245 56 I HN 0.386 8.618 8.210 0.037 0.000 0.434 57 I N 6.429 127.022 120.570 0.038 0.000 2.411 57 I HA 0.415 nan 4.170 nan 0.000 0.284 57 I C -2.551 173.641 176.117 0.126 0.000 1.012 57 I CA -3.515 57.854 61.300 0.115 0.000 1.119 57 I CB 2.244 40.391 38.000 0.246 0.000 1.261 57 I HN 0.672 8.875 8.210 -0.012 0.000 0.448 58 P HA -0.152 nan 4.420 nan 0.000 0.265 58 P C -0.271 177.100 177.300 0.119 0.000 1.193 58 P CA 0.862 64.009 63.100 0.078 0.000 0.765 58 P CB -0.312 31.413 31.700 0.043 0.000 0.823 59 G N 1.590 110.461 108.800 0.118 0.000 2.168 59 G HA2 -0.413 nan 3.960 nan 0.000 0.263 59 G HA3 -0.413 nan 3.960 nan 0.000 0.263 59 G C -1.142 173.917 174.900 0.265 0.000 0.977 59 G CA 0.776 45.965 45.100 0.148 0.000 0.659 59 G HN 0.180 9.044 8.290 0.091 -0.520 0.533 60 F N 0.560 120.562 119.950 0.086 0.000 1.965 60 F HA 0.554 nan 4.527 nan 0.000 0.237 60 F C -2.315 173.547 175.800 0.103 0.000 1.132 60 F CA -0.290 57.780 58.000 0.118 0.000 1.272 60 F CB 2.085 41.153 39.000 0.113 0.000 1.657 60 F HN -0.374 8.017 8.300 0.256 0.062 0.525 61 M N -7.190 112.287 119.600 -0.206 0.000 2.853 61 M HA 0.313 nan 4.480 nan 0.000 0.273 61 M C -2.848 173.356 176.300 -0.159 0.000 1.128 61 M CA -0.620 54.527 55.300 -0.255 0.000 0.814 61 M CB 2.897 35.170 32.600 -0.545 0.000 1.667 61 M HN -0.190 8.056 8.290 -0.074 0.000 0.519 62 C N 0.025 119.310 119.300 -0.025 0.000 2.319 62 C HA 0.697 nan 4.460 nan 0.000 0.323 62 C C -1.413 173.668 174.990 0.152 0.000 1.277 62 C CA -1.007 58.031 59.018 0.034 0.000 1.517 62 C CB 0.371 28.080 27.740 -0.052 0.000 2.206 62 C HN 0.590 8.850 8.230 0.051 0.000 0.486 63 Q N 5.832 125.651 119.800 0.033 0.000 2.307 63 Q HA 0.719 nan 4.340 nan 0.000 0.262 63 Q C -1.648 174.137 176.000 -0.360 0.000 0.961 63 Q CA -1.349 54.342 55.803 -0.188 0.000 0.882 63 Q CB 3.048 31.573 28.738 -0.355 0.000 1.264 63 Q HN 0.739 8.994 8.270 -0.025 0.000 0.446 64 G N 1.491 109.825 108.800 -0.777 0.000 2.975 64 G HA2 0.668 nan 3.960 nan 0.000 0.291 64 G HA3 0.668 nan 3.960 nan 0.000 0.291 64 G C -1.886 172.521 174.900 -0.822 0.000 1.334 64 G CA -1.053 43.460 45.100 -0.978 0.000 0.843 64 G HN 0.181 7.857 8.290 -1.024 0.000 0.548 65 G N -2.738 105.806 108.800 -0.427 0.000 2.213 65 G HA2 -0.432 nan 3.960 nan 0.000 0.236 65 G HA3 -0.432 nan 3.960 nan 0.000 0.236 65 G C -1.333 173.662 174.900 0.158 0.000 0.991 65 G CA 0.273 45.431 45.100 0.095 0.000 0.629 65 G HN 0.281 8.300 8.290 -0.452 0.000 0.517 66 D N 1.603 121.988 120.400 -0.025 0.000 2.435 66 D HA 0.119 nan 4.640 nan 0.000 0.230 66 D C -0.505 175.606 176.300 -0.315 0.000 1.215 66 D CA -1.365 52.507 54.000 -0.213 0.000 0.947 66 D CB -1.153 39.474 40.800 -0.287 0.000 1.048 66 D HN -0.189 8.108 8.370 -0.017 0.063 0.512 67 F N -0.412 119.423 119.950 -0.190 0.000 2.776 67 F HA 0.266 nan 4.527 nan 0.000 0.300 67 F C 0.202 175.704 175.800 -0.497 0.000 1.116 67 F CA 0.000 57.815 58.000 -0.308 0.000 1.375 67 F CB 0.001 38.985 39.000 -0.026 0.000 1.109 67 F HN -0.675 7.230 8.300 -0.658 0.000 0.585 68 T N -3.222 110.937 114.554 -0.657 0.000 3.031 68 T HA 0.068 nan 4.350 nan 0.000 0.254 68 T C 1.474 176.012 174.700 -0.271 0.000 1.060 68 T CA 1.137 63.013 62.100 -0.373 0.000 1.135 68 T CB 0.133 68.769 68.868 -0.387 0.000 0.896 68 T HN -0.495 7.337 8.240 -0.829 -0.089 0.472 69 R N -1.863 118.436 120.500 -0.335 0.000 2.453 69 R HA 0.285 nan 4.340 nan 0.000 0.233 69 R C -0.513 175.758 176.300 -0.049 0.000 0.895 69 R CA -1.137 54.891 56.100 -0.120 0.000 1.028 69 R CB 1.560 31.779 30.300 -0.136 0.000 1.255 69 R HN -0.093 8.269 8.270 -0.458 -0.366 0.571 70 H N -3.718 115.274 119.070 -0.130 0.000 3.179 70 H HA -0.294 nan 4.556 nan 0.000 0.250 70 H C -0.562 174.647 175.328 -0.199 0.000 1.142 70 H CA 1.800 57.779 56.048 -0.113 0.000 1.165 70 H CB -1.457 28.281 29.762 -0.040 0.000 1.253 70 H HN -0.173 8.146 8.280 -0.498 -0.338 0.325 71 N N -3.127 115.419 118.700 -0.257 0.000 2.143 71 N HA 0.026 nan 4.740 nan 0.000 0.222 71 N C 0.158 175.323 175.510 -0.575 0.000 1.264 71 N CA -0.402 52.458 53.050 -0.317 0.000 0.897 71 N CB 2.090 40.506 38.487 -0.119 0.000 1.092 71 N HN -0.464 7.874 8.380 -0.264 -0.117 0.516 72 G N -0.598 107.737 108.800 -0.775 0.000 2.195 72 G HA2 -0.254 nan 3.960 nan 0.000 0.224 72 G HA3 -0.254 nan 3.960 nan 0.000 0.224 72 G C 0.141 174.930 174.900 -0.185 0.000 0.990 72 G CA 0.433 45.250 45.100 -0.471 0.000 0.639 72 G HN 0.316 8.510 8.290 -0.675 -0.310 0.514 73 T N -2.066 112.381 114.554 -0.179 0.000 3.086 73 T HA 0.227 nan 4.350 nan 0.000 0.250 73 T C -0.001 174.623 174.700 -0.126 0.000 1.074 73 T CA -0.446 61.587 62.100 -0.111 0.000 0.988 73 T CB 0.302 69.118 68.868 -0.086 0.000 0.988 73 T HN -0.161 8.251 8.240 -0.216 -0.302 0.530 74 G N 1.208 109.898 108.800 -0.183 0.000 3.247 74 G HA2 0.487 nan 3.960 nan 0.000 0.199 74 G HA3 0.487 nan 3.960 nan 0.000 0.199 74 G C -1.363 173.375 174.900 -0.270 0.000 1.172 74 G CA -0.920 44.047 45.100 -0.222 0.000 0.844 74 G HN -0.579 7.856 8.290 -0.219 -0.276 0.619 75 G N -1.448 107.079 108.800 -0.455 0.000 2.661 75 G HA2 -0.218 nan 3.960 nan 0.000 0.685 75 G HA3 -0.218 nan 3.960 nan 0.000 0.685 75 G C -2.443 172.220 174.900 -0.396 0.000 1.298 75 G CA -0.435 44.258 45.100 -0.678 0.000 0.855 75 G HN -0.214 7.801 8.290 -0.458 0.000 0.560 76 K N -2.171 118.089 120.400 -0.233 0.000 2.607 76 K HA 0.469 nan 4.320 nan 0.000 0.287 76 K C -1.766 174.953 176.600 0.199 0.000 0.996 76 K CA -1.096 55.188 56.287 -0.004 0.000 0.876 76 K CB 3.498 35.940 32.500 -0.097 0.000 1.496 76 K HN -0.145 7.970 8.250 -0.225 0.000 0.415 77 S N -1.527 114.281 115.700 0.180 0.000 2.722 77 S HA 0.494 nan 4.470 nan 0.000 0.292 77 S C 1.733 176.368 174.600 0.058 0.000 1.135 77 S CA -1.164 57.101 58.200 0.108 0.000 1.003 77 S CB 2.858 66.094 63.200 0.061 0.000 1.067 77 S HN 0.073 8.476 8.310 0.156 0.000 0.546 78 I N -5.845 114.580 120.570 -0.241 0.000 3.001 78 I HA -0.117 nan 4.170 nan 0.000 0.268 78 I C -0.130 175.778 176.117 -0.348 0.000 1.267 78 I CA 2.291 63.424 61.300 -0.278 0.000 1.472 78 I CB -0.112 37.545 38.000 -0.571 0.000 1.089 78 I HN 0.613 8.911 8.210 -0.428 -0.344 0.468 79 Y N -0.599 119.657 120.300 -0.074 0.000 2.497 79 Y HA 0.191 nan 4.550 nan 0.000 0.265 79 Y C 0.427 176.332 175.900 0.009 0.000 1.111 79 Y CA -0.335 57.722 58.100 -0.072 0.000 1.288 79 Y CB 0.686 39.043 38.460 -0.172 0.000 1.082 79 Y HN -0.466 7.466 8.280 -0.483 0.058 0.536 80 G N -1.868 107.015 108.800 0.139 0.000 2.356 80 G HA2 -0.143 nan 3.960 nan 0.000 0.266 80 G HA3 -0.143 nan 3.960 nan 0.000 0.266 80 G C -1.525 173.434 174.900 0.099 0.000 1.312 80 G CA -0.114 45.052 45.100 0.110 0.000 0.922 80 G HN -0.781 7.474 8.290 0.105 0.099 0.480 81 E N 0.450 120.696 120.200 0.077 0.000 2.058 81 E HA -0.284 nan 4.350 nan 0.000 0.194 81 E C -0.745 175.920 176.600 0.108 0.000 0.997 81 E CA 2.636 59.070 56.400 0.057 0.000 0.801 81 E CB 0.279 30.002 29.700 0.039 0.000 0.746 81 E HN 0.388 8.789 8.360 0.070 0.000 0.450 82 K N -6.669 113.830 120.400 0.166 0.000 2.548 82 K HA 0.327 nan 4.320 nan 0.000 0.282 82 K C -2.044 174.765 176.600 0.348 0.000 1.006 82 K CA -1.726 54.690 56.287 0.216 0.000 0.892 82 K CB 2.970 35.531 32.500 0.103 0.000 1.499 82 K HN -0.756 7.577 8.250 0.163 0.015 0.433 83 F N -4.819 115.188 119.950 0.095 0.000 2.645 83 F HA 0.382 nan 4.527 nan 0.000 0.310 83 F C -1.930 173.893 175.800 0.039 0.000 1.102 83 F CA -1.881 56.164 58.000 0.076 0.000 0.952 83 F CB 2.034 41.117 39.000 0.139 0.000 1.326 83 F HN 0.426 8.785 8.300 0.136 0.022 0.456 84 E N -0.275 119.941 120.200 0.027 0.000 2.438 84 E HA -0.190 nan 4.350 nan 0.000 0.261 84 E C -0.357 176.118 176.600 -0.209 0.000 1.103 84 E CA 0.956 57.313 56.400 -0.072 0.000 0.959 84 E CB 0.469 30.163 29.700 -0.010 0.000 0.958 84 E HN 0.216 8.664 8.360 0.147 0.000 0.447 85 D N 2.840 123.134 120.400 -0.175 0.000 2.339 85 D HA -0.045 nan 4.640 nan 0.000 0.256 85 D C -0.314 175.831 176.300 -0.259 0.000 1.214 85 D CA 1.261 55.102 54.000 -0.265 0.000 0.877 85 D CB 0.565 41.246 40.800 -0.198 0.000 1.111 85 D HN 0.113 8.830 8.370 -0.096 -0.405 0.478 86 E N 5.611 125.662 120.200 -0.248 0.000 2.047 86 E HA -0.323 nan 4.350 nan 0.000 0.191 86 E C -1.102 175.374 176.600 -0.207 0.000 0.987 86 E CA 2.157 58.467 56.400 -0.150 0.000 0.799 86 E CB 0.653 30.316 29.700 -0.063 0.000 0.752 86 E HN 0.694 8.898 8.360 -0.259 0.000 0.449 87 N N -6.356 112.119 118.700 -0.375 0.000 3.533 87 N HA -0.074 nan 4.740 nan 0.000 0.229 87 N C -1.798 173.381 175.510 -0.551 0.000 1.418 87 N CA -0.311 52.538 53.050 -0.336 0.000 0.880 87 N CB 0.680 39.098 38.487 -0.115 0.000 1.415 87 N HN -0.648 7.439 8.380 -0.487 0.000 0.491 88 F N -2.836 117.131 119.950 0.027 0.000 2.831 88 F HA 0.418 nan 4.527 nan 0.000 0.355 88 F C 0.136 175.947 175.800 0.018 0.000 1.341 88 F CA -1.514 56.506 58.000 0.032 0.000 1.201 88 F CB -0.579 38.446 39.000 0.042 0.000 1.058 88 F HN 0.348 8.708 8.300 0.100 0.000 0.514 89 I N 2.050 122.669 120.570 0.081 0.000 2.142 89 I HA -0.395 nan 4.170 nan 0.000 0.240 89 I C 0.346 176.480 176.117 0.029 0.000 1.078 89 I CA 4.537 65.863 61.300 0.044 0.000 1.343 89 I CB 0.181 38.180 38.000 -0.002 0.000 1.046 89 I HN -0.168 8.299 8.210 0.016 -0.248 0.405 90 L N -3.067 118.163 121.223 0.010 0.000 2.439 90 L HA -0.040 nan 4.340 nan 0.000 0.259 90 L C -1.230 175.636 176.870 -0.008 0.000 1.129 90 L CA -0.173 54.648 54.840 -0.032 0.000 0.803 90 L CB 0.491 42.515 42.059 -0.059 0.000 1.161 90 L HN -0.132 8.109 8.230 0.019 0.000 0.462 91 K N -1.970 118.410 120.400 -0.034 0.000 2.350 91 K HA 0.326 nan 4.320 nan 0.000 0.241 91 K C -0.751 175.810 176.600 -0.065 0.000 0.994 91 K CA -2.319 53.970 56.287 0.004 0.000 0.839 91 K CB 2.956 35.484 32.500 0.047 0.000 1.244 91 K HN 0.029 8.248 8.250 -0.052 0.000 0.443 92 H N 2.072 121.145 119.070 0.006 0.000 2.982 92 H HA 0.139 nan 4.556 nan 0.000 0.261 92 H C 0.577 175.892 175.328 -0.022 0.000 1.603 92 H CA 0.045 56.079 56.048 -0.024 0.000 1.398 92 H CB -1.712 28.018 29.762 -0.052 0.000 1.693 92 H HN 0.412 9.197 8.280 0.260 -0.348 0.535 93 T N -1.884 112.702 114.554 0.053 0.000 3.081 93 T HA 0.057 nan 4.350 nan 0.000 0.255 93 T C -0.265 174.462 174.700 0.045 0.000 1.113 93 T CA 0.099 62.225 62.100 0.043 0.000 1.082 93 T CB 0.365 69.245 68.868 0.021 0.000 0.939 93 T HN -0.064 8.164 8.240 0.015 0.022 0.506 94 G N 0.429 109.259 108.800 0.049 0.000 2.315 94 G HA2 0.067 nan 3.960 nan 0.000 0.294 94 G HA3 0.067 nan 3.960 nan 0.000 0.294 94 G C -3.586 171.344 174.900 0.050 0.000 1.300 94 G CA -0.528 44.602 45.100 0.050 0.000 0.843 94 G HN -0.754 7.566 8.290 0.051 0.000 0.527 95 P HA -0.036 nan 4.420 nan 0.000 0.267 95 P C 0.154 177.474 177.300 0.034 0.000 1.200 95 P CA 0.498 63.628 63.100 0.050 0.000 0.772 95 P CB -0.120 31.609 31.700 0.048 0.000 0.855 96 G N 0.436 109.256 108.800 0.032 0.000 2.241 96 G HA2 -0.447 nan 3.960 nan 0.000 0.244 96 G HA3 -0.447 nan 3.960 nan 0.000 0.244 96 G C -0.280 174.608 174.900 -0.021 0.000 0.998 96 G CA 0.099 45.211 45.100 0.020 0.000 0.621 96 G HN 0.551 8.868 8.290 0.045 0.000 0.519 97 I N 3.007 123.551 120.570 -0.044 0.000 2.710 97 I HA -0.105 nan 4.170 nan 0.000 0.286 97 I C -1.507 174.451 176.117 -0.264 0.000 1.181 97 I CA 0.420 61.636 61.300 -0.140 0.000 1.430 97 I CB -0.759 37.182 38.000 -0.098 0.000 1.367 97 I HN -0.679 7.437 8.210 -0.006 0.091 0.577 98 L N 8.359 129.279 121.223 -0.506 0.000 2.313 98 L HA 0.679 nan 4.340 nan 0.000 0.283 98 L C -2.234 174.043 176.870 -0.988 0.000 1.013 98 L CA -1.228 53.148 54.840 -0.774 0.000 0.816 98 L CB 2.590 43.987 42.059 -1.103 0.000 1.236 98 L HN 0.232 8.056 8.230 -0.532 0.087 0.419 99 S N 4.688 119.899 115.700 -0.816 0.000 2.618 99 S HA 0.720 nan 4.470 nan 0.000 0.277 99 S C -1.839 172.706 174.600 -0.091 0.000 1.138 99 S CA -1.753 56.121 58.200 -0.542 0.000 0.844 99 S CB 2.523 65.266 63.200 -0.761 0.000 1.127 99 S HN 0.723 8.580 8.310 -0.756 0.000 0.474 100 M N 2.161 121.956 119.600 0.325 0.000 2.211 100 M HA 0.315 nan 4.480 nan 0.000 0.356 100 M C -0.798 175.888 176.300 0.642 0.000 1.216 100 M CA -2.241 53.332 55.300 0.456 0.000 1.134 100 M CB 0.125 32.904 32.600 0.297 0.000 1.564 100 M HN 0.330 8.820 8.290 0.333 0.000 0.463 101 A N 3.281 126.448 122.820 0.578 0.000 2.279 101 A HA 0.267 nan 4.320 nan 0.000 0.303 101 A C -2.310 175.495 177.584 0.368 0.000 1.108 101 A CA -1.039 51.319 52.037 0.534 0.000 0.830 101 A CB 1.076 20.274 19.000 0.330 0.000 1.106 101 A HN 0.410 8.749 8.150 0.478 0.098 0.493 102 N N -2.887 116.001 118.700 0.313 0.000 3.106 102 N HA 0.192 nan 4.740 nan 0.000 0.253 102 N C -1.948 173.640 175.510 0.129 0.000 1.506 102 N CA -0.470 52.673 53.050 0.155 0.000 0.876 102 N CB 1.765 40.292 38.487 0.065 0.000 1.452 102 N HN -0.284 8.321 8.380 0.375 0.000 0.542 103 A N -1.196 121.667 122.820 0.072 0.000 2.985 103 A HA 0.374 nan 4.320 nan 0.000 0.303 103 A C -0.958 176.648 177.584 0.037 0.000 1.048 103 A CA -0.564 51.509 52.037 0.059 0.000 1.016 103 A CB -0.005 19.021 19.000 0.043 0.000 1.118 103 A HN 0.284 8.465 8.150 0.050 0.000 0.529 104 G N 0.254 109.069 108.800 0.026 0.000 2.498 104 G HA2 -0.186 nan 3.960 nan 0.000 0.651 104 G HA3 -0.186 nan 3.960 nan 0.000 0.651 104 G C -3.226 171.672 174.900 -0.003 0.000 1.284 104 G CA -0.554 44.550 45.100 0.008 0.000 0.950 104 G HN -0.233 8.334 8.290 0.028 -0.260 0.511 105 P HA -0.163 nan 4.420 nan 0.000 0.268 105 P C -0.787 176.519 177.300 0.011 0.000 1.204 105 P CA 0.040 63.154 63.100 0.024 0.000 0.768 105 P CB -0.244 31.477 31.700 0.036 0.000 0.842 106 N N 1.528 120.225 118.700 -0.005 0.000 2.756 106 N HA -0.382 nan 4.740 nan 0.000 0.248 106 N C -0.758 174.728 175.510 -0.039 0.000 1.062 106 N CA 1.584 54.611 53.050 -0.039 0.000 0.696 106 N CB -1.403 37.081 38.487 -0.006 0.000 0.946 106 N HN 0.492 9.198 8.380 0.005 -0.323 0.548 107 T N -9.003 105.518 114.554 -0.055 0.000 3.442 107 T HA 0.192 nan 4.350 nan 0.000 0.295 107 T C -0.201 174.474 174.700 -0.042 0.000 1.007 107 T CA -1.494 60.594 62.100 -0.021 0.000 0.962 107 T CB 0.478 69.350 68.868 0.007 0.000 1.187 107 T HN -0.104 8.093 8.240 -0.072 0.000 0.490 108 N N 2.107 120.692 118.700 -0.193 0.000 2.513 108 N HA 0.061 nan 4.740 nan 0.000 0.268 108 N C -0.699 174.840 175.510 0.049 0.000 1.180 108 N CA 1.323 54.218 53.050 -0.259 0.000 0.948 108 N CB 1.490 39.401 38.487 -0.960 0.000 1.083 108 N HN -0.485 7.724 8.380 -0.284 0.000 0.455 109 G N 1.274 110.210 108.800 0.226 0.000 2.673 109 G HA2 0.323 nan 3.960 nan 0.000 0.185 109 G HA3 0.323 nan 3.960 nan 0.000 0.185 109 G C -1.615 173.510 174.900 0.374 0.000 1.731 109 G CA 0.499 45.783 45.100 0.307 0.000 0.788 109 G HN 0.491 8.898 8.290 0.195 0.000 0.793 110 S N -1.137 114.751 115.700 0.313 0.000 2.628 110 S HA 0.053 nan 4.470 nan 0.000 0.246 110 S C 0.305 175.244 174.600 0.564 0.000 1.062 110 S CA 0.179 58.667 58.200 0.479 0.000 1.028 110 S CB 1.717 65.235 63.200 0.530 0.000 0.985 110 S HN 0.002 8.434 8.310 0.204 0.000 0.551 111 Q N 0.990 120.996 119.800 0.342 0.000 2.373 111 Q HA 0.171 nan 4.340 nan 0.000 0.255 111 Q C -1.145 175.073 176.000 0.363 0.000 0.980 111 Q CA 0.494 56.443 55.803 0.243 0.000 0.882 111 Q CB 1.071 29.893 28.738 0.140 0.000 1.249 111 Q HN -0.446 7.971 8.270 0.245 0.000 0.438 112 F N -2.054 118.081 119.950 0.308 0.000 2.754 112 F HA 1.001 nan 4.527 nan 0.000 0.320 112 F C -2.596 173.426 175.800 0.370 0.000 1.156 112 F CA -2.330 55.879 58.000 0.348 0.000 0.950 112 F CB 3.510 42.737 39.000 0.379 0.000 1.388 112 F HN 0.175 8.155 8.300 -0.533 0.000 0.485 113 F N -6.242 113.823 119.950 0.192 0.000 2.619 113 F HA 0.799 nan 4.527 nan 0.000 0.308 113 F C -2.477 173.421 175.800 0.163 0.000 1.097 113 F CA -2.052 55.986 58.000 0.063 0.000 0.953 113 F CB 3.145 42.079 39.000 -0.110 0.000 1.287 113 F HN 0.636 9.040 8.300 0.174 0.000 0.446 114 I N 0.181 120.936 120.570 0.309 0.000 2.330 114 I HA 0.523 nan 4.170 nan 0.000 0.289 114 I C -0.540 175.670 176.117 0.156 0.000 1.001 114 I CA -1.634 59.770 61.300 0.175 0.000 1.193 114 I CB 1.195 39.361 38.000 0.277 0.000 1.345 114 I HN 0.264 8.687 8.210 0.355 0.000 0.461 115 C N 8.339 127.709 119.300 0.117 0.000 2.466 115 C HA 0.366 nan 4.460 nan 0.000 0.379 115 C C 1.304 176.352 174.990 0.097 0.000 1.251 115 C CA -0.804 58.295 59.018 0.135 0.000 2.263 115 C CB 0.237 28.079 27.740 0.170 0.000 2.511 115 C HN 0.774 9.028 8.230 0.041 0.000 0.573 116 T N -3.360 111.256 114.554 0.103 0.000 3.134 116 T HA 0.243 nan 4.350 nan 0.000 0.260 116 T C -0.897 173.870 174.700 0.111 0.000 1.027 116 T CA -0.422 61.733 62.100 0.091 0.000 0.913 116 T CB -0.142 68.772 68.868 0.077 0.000 1.046 116 T HN 0.650 8.831 8.240 0.111 0.125 0.553 117 A N 1.206 124.110 122.820 0.141 0.000 2.588 117 A HA 0.257 nan 4.320 nan 0.000 0.290 117 A C -2.693 174.963 177.584 0.120 0.000 1.136 117 A CA -0.911 51.213 52.037 0.145 0.000 0.681 117 A CB 2.039 21.164 19.000 0.210 0.000 1.282 117 A HN -0.749 7.420 8.150 0.152 0.072 0.421 118 K N -1.101 119.358 120.400 0.100 0.000 2.339 118 K HA 0.000 nan 4.320 nan 0.000 0.286 118 K C -0.631 175.946 176.600 -0.039 0.000 1.050 118 K CA 0.278 56.600 56.287 0.057 0.000 0.956 118 K CB 0.177 32.719 32.500 0.071 0.000 0.990 118 K HN 0.172 8.491 8.250 0.115 0.000 0.475 119 T N 3.249 117.677 114.554 -0.210 0.000 3.444 119 T HA 0.339 nan 4.350 nan 0.000 0.265 119 T C 0.687 174.904 174.700 -0.806 0.000 1.537 119 T CA -1.762 59.807 62.100 -0.884 0.000 1.530 119 T CB -0.809 67.608 68.868 -0.751 0.000 0.958 119 T HN 0.402 8.602 8.240 -0.067 0.000 0.684 120 E N 2.774 122.794 120.200 -0.300 0.000 2.268 120 E HA -0.273 nan 4.350 nan 0.000 0.195 120 E C 1.147 177.734 176.600 -0.023 0.000 0.995 120 E CA 2.521 58.877 56.400 -0.074 0.000 0.836 120 E CB -0.741 29.001 29.700 0.071 0.000 0.763 120 E HN 0.424 8.706 8.360 -0.130 0.000 0.491 121 W N -1.702 119.598 121.300 -0.000 0.000 2.424 121 W HA -0.220 nan 4.660 nan 0.000 0.264 121 W C 0.679 177.193 176.519 -0.008 0.000 1.229 121 W CA 0.921 58.257 57.345 -0.015 0.000 1.208 121 W CB -0.831 28.602 29.460 -0.046 0.000 1.127 121 W HN -0.425 8.014 8.180 0.431 0.000 0.588 122 L N -2.406 118.577 121.223 -0.401 0.000 2.567 122 L HA -0.039 nan 4.340 nan 0.000 0.225 122 L C -0.047 176.806 176.870 -0.027 0.000 1.119 122 L CA -0.124 54.575 54.840 -0.237 0.000 0.871 122 L CB -0.536 41.163 42.059 -0.600 0.000 1.036 122 L HN -0.210 7.512 8.230 -0.762 0.051 0.459 123 D N 0.139 120.554 120.400 0.026 0.000 2.488 123 D HA -0.158 nan 4.640 nan 0.000 0.238 123 D C 0.839 177.159 176.300 0.033 0.000 1.138 123 D CA 2.280 56.391 54.000 0.185 0.000 0.873 123 D CB -0.079 40.810 40.800 0.149 0.000 1.183 123 D HN -0.522 7.661 8.370 -0.044 0.161 0.458 124 G N 2.205 110.970 108.800 -0.059 0.000 2.225 124 G HA2 -0.444 nan 3.960 nan 0.000 0.254 124 G HA3 -0.444 nan 3.960 nan 0.000 0.254 124 G C 0.026 174.390 174.900 -0.894 0.000 0.988 124 G CA 1.345 46.095 45.100 -0.584 0.000 0.625 124 G HN 0.620 8.998 8.290 0.148 0.000 0.527 125 K N -1.309 118.919 120.400 -0.286 0.000 2.399 125 K HA 0.166 nan 4.320 nan 0.000 0.196 125 K C -0.542 175.999 176.600 -0.099 0.000 1.103 125 K CA 0.354 56.516 56.287 -0.208 0.000 0.986 125 K CB 1.726 34.188 32.500 -0.064 0.000 0.952 125 K HN -0.404 7.746 8.250 -0.026 0.085 0.541 126 H N -1.644 117.682 119.070 0.428 0.000 2.589 126 H HA 0.153 nan 4.556 nan 0.000 0.351 126 H C -1.213 174.444 175.328 0.549 0.000 1.074 126 H CA -0.868 55.490 56.048 0.517 0.000 1.203 126 H CB 2.686 32.785 29.762 0.562 0.000 1.558 126 H HN -0.698 7.866 8.280 0.474 0.000 0.522 127 V N 4.640 124.784 119.914 0.384 0.000 2.455 127 V HA -0.038 nan 4.120 nan 0.000 0.273 127 V C -0.747 175.451 176.094 0.173 0.000 1.045 127 V CA 0.177 62.572 62.300 0.157 0.000 0.976 127 V CB -0.121 31.663 31.823 -0.064 0.000 0.993 127 V HN 0.683 9.054 8.190 0.302 0.000 0.475 128 V N 7.251 127.185 119.914 0.033 0.000 2.488 128 V HA 0.241 nan 4.120 nan 0.000 0.277 128 V C -0.243 175.886 176.094 0.060 0.000 1.046 128 V CA 0.792 63.018 62.300 -0.123 0.000 0.986 128 V CB -0.425 31.242 31.823 -0.261 0.000 0.989 128 V HN 0.520 8.738 8.190 0.046 0.000 0.475 129 F N 1.740 121.622 119.950 -0.114 0.000 2.915 129 F HA 0.526 nan 4.527 nan 0.000 0.347 129 F C -1.806 173.795 175.800 -0.331 0.000 1.104 129 F CA -1.461 56.493 58.000 -0.077 0.000 1.126 129 F CB 2.404 41.331 39.000 -0.122 0.000 1.145 129 F HN 0.503 8.386 8.300 -0.694 0.000 0.541 130 G N -1.080 107.075 108.800 -1.075 0.000 2.606 130 G HA2 0.348 nan 3.960 nan 0.000 0.300 130 G HA3 0.348 nan 3.960 nan 0.000 0.300 130 G C -3.219 171.059 174.900 -1.038 0.000 1.360 130 G CA 0.318 44.582 45.100 -1.393 0.000 0.783 130 G HN -0.723 7.018 8.290 -0.915 0.000 0.484 131 K N -2.207 117.743 120.400 -0.751 0.000 2.551 131 K HA 0.572 nan 4.320 nan 0.000 0.269 131 K C -1.405 175.146 176.600 -0.082 0.000 0.949 131 K CA -2.163 53.951 56.287 -0.288 0.000 0.849 131 K CB 4.378 36.817 32.500 -0.101 0.000 1.411 131 K HN -0.007 7.796 8.250 -0.745 0.000 0.432 132 V N 5.675 125.595 119.914 0.010 0.000 2.521 132 V HA -0.037 nan 4.120 nan 0.000 0.286 132 V C -0.598 175.444 176.094 -0.087 0.000 1.034 132 V CA 1.185 63.454 62.300 -0.051 0.000 1.045 132 V CB -0.430 31.358 31.823 -0.059 0.000 0.974 132 V HN 0.282 8.355 8.190 -0.002 0.116 0.480 133 K N 8.305 128.625 120.400 -0.133 0.000 2.056 133 K HA 0.044 nan 4.320 nan 0.000 0.205 133 K C 0.406 176.953 176.600 -0.089 0.000 1.035 133 K CA 1.085 57.321 56.287 -0.084 0.000 0.955 133 K CB 1.256 33.712 32.500 -0.073 0.000 0.769 133 K HN 0.835 8.836 8.250 -0.222 0.116 0.447 134 E N -2.860 117.264 120.200 -0.128 0.000 2.312 134 E HA 0.221 nan 4.350 nan 0.000 0.267 134 E C -0.983 175.534 176.600 -0.139 0.000 0.894 134 E CA -0.542 55.797 56.400 -0.102 0.000 0.773 134 E CB 2.608 32.262 29.700 -0.077 0.000 1.241 134 E HN -0.186 8.069 8.360 -0.176 0.000 0.432 135 G N 1.874 110.617 108.800 -0.096 0.000 2.143 135 G HA2 -0.290 nan 3.960 nan 0.000 0.175 135 G HA3 -0.290 nan 3.960 nan 0.000 0.175 135 G C 0.220 175.077 174.900 -0.072 0.000 1.004 135 G CA 0.339 45.386 45.100 -0.088 0.000 0.671 135 G HN 0.562 8.811 8.290 -0.069 0.000 0.512 136 M N 0.623 120.188 119.600 -0.058 0.000 2.149 136 M HA -0.274 nan 4.480 nan 0.000 0.261 136 M C 0.471 176.762 176.300 -0.015 0.000 1.064 136 M CA 1.530 56.810 55.300 -0.033 0.000 1.102 136 M CB -0.788 31.799 32.600 -0.021 0.000 1.369 136 M HN 0.076 8.331 8.290 -0.059 0.000 0.408 137 N N -1.962 116.730 118.700 -0.014 0.000 2.223 137 N HA -0.286 nan 4.740 nan 0.000 0.185 137 N C 2.195 177.707 175.510 0.003 0.000 1.016 137 N CA 2.971 56.018 53.050 -0.005 0.000 0.863 137 N CB -1.251 37.233 38.487 -0.005 0.000 0.983 137 N HN 0.399 8.751 8.380 -0.020 0.016 0.429 138 I N -0.708 119.863 120.570 0.002 0.000 2.353 138 I HA -0.227 nan 4.170 nan 0.000 0.248 138 I C 1.741 177.869 176.117 0.018 0.000 1.119 138 I CA 2.148 63.459 61.300 0.019 0.000 1.417 138 I CB -1.333 36.678 38.000 0.018 0.000 1.078 138 I HN -0.080 7.979 8.210 -0.011 0.144 0.421 139 V N 0.733 120.648 119.914 0.002 0.000 2.307 139 V HA -0.468 nan 4.120 nan 0.000 0.245 139 V C 2.165 178.260 176.094 0.002 0.000 1.045 139 V CA 4.584 66.881 62.300 -0.005 0.000 1.024 139 V CB -0.747 31.082 31.823 0.011 0.000 0.651 139 V HN -0.661 7.438 8.190 -0.006 0.087 0.449 140 E N -1.429 118.774 120.200 0.005 0.000 2.204 140 E HA -0.387 nan 4.350 nan 0.000 0.195 140 E C 2.345 178.941 176.600 -0.007 0.000 0.990 140 E CA 2.860 59.260 56.400 0.001 0.000 0.821 140 E CB -0.503 29.197 29.700 -0.001 0.000 0.750 140 E HN -0.009 8.354 8.360 0.004 0.000 0.477 141 A N -1.062 121.765 122.820 0.013 0.000 1.897 141 A HA -0.168 nan 4.320 nan 0.000 0.215 141 A C 2.307 179.940 177.584 0.082 0.000 1.181 141 A CA 2.584 54.638 52.037 0.029 0.000 0.620 141 A CB -0.598 18.450 19.000 0.079 0.000 0.821 141 A HN -0.257 7.777 8.150 0.019 0.127 0.443 142 M N -1.080 118.594 119.600 0.124 0.000 2.159 142 M HA -0.442 nan 4.480 nan 0.000 0.263 142 M C 2.360 178.752 176.300 0.153 0.000 1.063 142 M CA 3.900 59.325 55.300 0.209 0.000 1.110 142 M CB -0.244 32.353 32.600 -0.006 0.000 1.374 142 M HN -0.167 8.079 8.290 0.068 0.084 0.411 143 E N -1.106 119.111 120.200 0.029 0.000 2.108 143 E HA -0.416 nan 4.350 nan 0.000 0.203 143 E C 2.397 178.974 176.600 -0.039 0.000 1.022 143 E CA 3.654 60.056 56.400 0.002 0.000 0.823 143 E CB -0.735 28.960 29.700 -0.008 0.000 0.744 143 E HN -0.022 8.346 8.360 0.014 0.000 0.456 144 R N -3.607 116.793 120.500 -0.166 0.000 2.341 144 R HA -0.231 nan 4.340 nan 0.000 0.213 144 R C 1.672 177.711 176.300 -0.435 0.000 1.082 144 R CA 1.780 57.684 56.100 -0.326 0.000 1.017 144 R CB -0.120 29.902 30.300 -0.462 0.000 0.860 144 R HN -0.684 7.465 8.270 -0.159 0.025 0.473 145 F N -3.516 116.436 119.950 0.005 0.000 2.664 145 F HA 0.117 nan 4.527 nan 0.000 0.303 145 F C -0.694 175.117 175.800 0.017 0.000 1.092 145 F CA -0.159 57.849 58.000 0.012 0.000 1.305 145 F CB 0.146 39.154 39.000 0.012 0.000 1.054 145 F HN -0.299 7.827 8.300 0.013 0.182 0.565 146 G N -0.940 107.931 108.800 0.118 0.000 2.583 146 G HA2 0.549 nan 3.960 nan 0.000 0.280 146 G HA3 0.549 nan 3.960 nan 0.000 0.280 146 G C -1.941 172.997 174.900 0.063 0.000 1.376 146 G CA -1.361 43.794 45.100 0.091 0.000 1.043 146 G HN -0.330 7.829 8.290 0.053 0.162 0.538 147 S N -3.840 111.895 115.700 0.059 0.000 2.615 147 S HA 0.229 nan 4.470 nan 0.000 0.269 147 S C 0.694 175.324 174.600 0.051 0.000 1.161 147 S CA -0.924 57.304 58.200 0.047 0.000 0.817 147 S CB 2.234 65.462 63.200 0.046 0.000 1.131 147 S HN -0.470 7.879 8.310 0.065 0.000 0.467 148 R N 1.520 122.045 120.500 0.041 0.000 2.105 148 R HA -0.216 nan 4.340 nan 0.000 0.239 148 R C 0.546 176.876 176.300 0.050 0.000 1.135 148 R CA 2.404 58.530 56.100 0.043 0.000 0.967 148 R CB -1.360 28.953 30.300 0.022 0.000 0.861 148 R HN 0.719 9.009 8.270 0.032 0.000 0.442 149 N N -5.338 113.388 118.700 0.043 0.000 2.515 149 N HA -0.093 nan 4.740 nan 0.000 0.185 149 N C 0.383 175.928 175.510 0.059 0.000 1.109 149 N CA 0.018 53.096 53.050 0.046 0.000 0.903 149 N CB -0.412 38.098 38.487 0.037 0.000 0.969 149 N HN -0.427 7.976 8.380 0.038 0.000 0.450 150 G N -1.156 107.682 108.800 0.065 0.000 2.194 150 G HA2 -0.437 nan 3.960 nan 0.000 0.236 150 G HA3 -0.437 nan 3.960 nan 0.000 0.236 150 G C -0.743 174.197 174.900 0.066 0.000 0.987 150 G CA 0.092 45.230 45.100 0.063 0.000 0.635 150 G HN 0.264 8.399 8.290 0.063 0.193 0.520 151 K N 3.180 123.621 120.400 0.068 0.000 2.350 151 K HA 0.112 nan 4.320 nan 0.000 0.279 151 K C -0.687 175.963 176.600 0.084 0.000 1.027 151 K CA 0.028 56.359 56.287 0.075 0.000 0.969 151 K CB 0.469 33.007 32.500 0.064 0.000 0.954 151 K HN -0.158 8.438 8.250 0.062 -0.309 0.474 152 T N -2.067 112.544 114.554 0.095 0.000 2.847 152 T HA 0.350 nan 4.350 nan 0.000 0.279 152 T C -0.088 174.680 174.700 0.113 0.000 0.984 152 T CA -1.762 60.408 62.100 0.117 0.000 0.988 152 T CB 1.266 70.204 68.868 0.116 0.000 1.040 152 T HN -0.196 8.101 8.240 0.094 0.000 0.528 153 S N -2.460 113.331 115.700 0.152 0.000 2.505 153 S HA 0.032 nan 4.470 nan 0.000 0.216 153 S C -0.018 174.637 174.600 0.092 0.000 1.018 153 S CA 0.520 58.798 58.200 0.131 0.000 0.911 153 S CB 1.113 64.416 63.200 0.172 0.000 0.818 153 S HN 0.297 8.741 8.310 0.224 0.000 0.497 154 K N 0.272 120.696 120.400 0.041 0.000 2.444 154 K HA 0.388 nan 4.320 nan 0.000 0.252 154 K C -2.070 174.469 176.600 -0.100 0.000 0.993 154 K CA -1.843 54.391 56.287 -0.089 0.000 0.847 154 K CB 2.688 35.000 32.500 -0.313 0.000 1.340 154 K HN -0.638 7.652 8.250 0.067 0.000 0.446 155 K N 3.385 123.731 120.400 -0.090 0.000 2.219 155 K HA 0.052 nan 4.320 nan 0.000 0.280 155 K C -0.658 175.908 176.600 -0.056 0.000 1.104 155 K CA -1.149 55.114 56.287 -0.040 0.000 0.925 155 K CB -0.453 32.033 32.500 -0.024 0.000 1.261 155 K HN 0.135 8.585 8.250 -0.099 -0.260 0.445 156 I N 8.613 129.175 120.570 -0.014 0.000 2.363 156 I HA 0.240 nan 4.170 nan 0.000 0.292 156 I C -0.805 175.407 176.117 0.160 0.000 1.075 156 I CA -1.154 60.161 61.300 0.025 0.000 1.333 156 I CB -1.718 36.320 38.000 0.063 0.000 1.415 156 I HN -0.138 8.087 8.210 0.026 0.000 0.502 157 T N 9.242 123.866 114.554 0.117 0.000 2.885 157 T HA 0.623 nan 4.350 nan 0.000 0.285 157 T C -0.930 173.847 174.700 0.129 0.000 1.019 157 T CA -1.028 61.142 62.100 0.117 0.000 1.010 157 T CB 2.763 71.663 68.868 0.053 0.000 1.022 157 T HN 0.909 9.187 8.240 0.064 0.000 0.466 158 I N 4.422 125.029 120.570 0.062 0.000 2.278 158 I HA 0.155 nan 4.170 nan 0.000 0.296 158 I C -0.712 175.408 176.117 0.005 0.000 1.121 158 I CA -0.290 60.998 61.300 -0.020 0.000 1.267 158 I CB -0.931 36.874 38.000 -0.324 0.000 1.447 158 I HN 0.758 8.983 8.210 0.025 0.000 0.509 159 A N 8.970 131.826 122.820 0.060 0.000 1.855 159 A HA -0.208 nan 4.320 nan 0.000 0.215 159 A C -0.675 176.950 177.584 0.067 0.000 1.191 159 A CA 3.084 55.158 52.037 0.061 0.000 0.613 159 A CB 0.324 19.371 19.000 0.078 0.000 0.829 159 A HN 0.989 9.194 8.150 0.092 0.000 0.442 160 D N -6.635 113.833 120.400 0.114 0.000 2.559 160 D HA 0.474 nan 4.640 nan 0.000 0.250 160 D C -2.445 173.907 176.300 0.087 0.000 1.135 160 D CA -1.179 52.898 54.000 0.127 0.000 0.955 160 D CB 4.417 45.362 40.800 0.242 0.000 1.442 160 D HN -0.654 7.808 8.370 0.152 0.000 0.471 161 C N -3.099 116.144 119.300 -0.095 0.000 3.303 161 C HA 0.907 nan 4.460 nan 0.000 0.340 161 C C -1.528 173.073 174.990 -0.648 0.000 1.274 161 C CA -2.361 56.390 59.018 -0.446 0.000 1.234 161 C CB 3.558 31.276 27.740 -0.037 0.000 1.532 161 C HN 0.324 8.531 8.230 -0.038 0.000 0.483 162 G N -1.556 106.667 108.800 -0.962 0.000 2.320 162 G HA2 0.111 nan 3.960 nan 0.000 0.296 162 G HA3 0.111 nan 3.960 nan 0.000 0.296 162 G C -3.562 171.205 174.900 -0.221 0.000 1.306 162 G CA 0.556 45.414 45.100 -0.402 0.000 0.836 162 G HN -0.232 7.310 8.290 -1.247 0.000 0.517 163 Q N -0.275 119.537 119.800 0.018 0.000 2.235 163 Q HA 0.510 nan 4.340 nan 0.000 0.250 163 Q C -0.700 175.423 176.000 0.205 0.000 0.909 163 Q CA -0.968 54.890 55.803 0.092 0.000 0.910 163 Q CB 1.224 29.985 28.738 0.039 0.000 1.223 163 Q HN -0.062 8.225 8.270 0.028 0.000 0.432 164 L N 5.780 127.127 121.223 0.206 0.000 2.433 164 L HA 0.182 nan 4.340 nan 0.000 0.200 164 L C 0.086 177.009 176.870 0.089 0.000 1.059 164 L CA 1.126 56.065 54.840 0.166 0.000 0.835 164 L CB 1.676 43.831 42.059 0.160 0.000 1.076 164 L HN 0.855 9.186 8.230 0.170 0.000 0.481 165 E N 0.000 120.248 120.200 0.079 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.432 56.400 0.053 0.000 0.976 165 E CB 0.000 29.727 29.700 0.045 0.000 0.812 165 E HN 0.000 8.416 8.360 0.094 0.000 0.440