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 1nmk_1_A 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 0.029 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 V N 2.440 122.371 119.914 0.029 0.000 2.720 2 V HA 0.007 4.127 4.120 -0.000 0.000 0.307 2 V C 0.462 176.583 176.094 0.045 0.000 1.071 2 V CA 0.711 63.033 62.300 0.036 0.000 1.199 2 V CB -0.043 31.797 31.823 0.030 0.000 0.900 2 V HN 0.860 nan 8.190 nan 0.000 0.494 3 N N 7.210 125.946 118.700 0.060 0.000 2.492 3 N HA 0.219 4.959 4.740 -0.000 0.000 0.260 3 N C -2.486 173.053 175.510 0.047 0.000 1.215 3 N CA -0.912 52.178 53.050 0.068 0.000 0.923 3 N CB 0.540 39.089 38.487 0.103 0.000 1.092 3 N HN 0.565 nan 8.380 nan 0.000 0.448 4 P HA 0.115 nan 4.420 nan 0.000 0.274 4 P C -0.907 176.420 177.300 0.045 0.000 1.237 4 P CA -0.156 62.971 63.100 0.046 0.000 0.793 4 P CB 0.701 32.432 31.700 0.052 0.000 0.977 5 T N 0.636 115.229 114.554 0.064 0.000 2.809 5 T HA 0.477 4.827 4.350 -0.000 0.000 0.284 5 T C -0.063 174.722 174.700 0.141 0.000 0.992 5 T CA -0.471 61.678 62.100 0.083 0.000 0.957 5 T CB 0.783 69.692 68.868 0.067 0.000 0.942 5 T HN 0.339 nan 8.240 nan 0.000 0.439 6 V N 1.406 121.432 119.914 0.188 0.000 3.019 6 V HA 1.021 5.141 4.120 -0.000 0.000 0.317 6 V C -0.967 175.312 176.094 0.307 0.000 1.094 6 V CA -1.327 61.109 62.300 0.227 0.000 1.000 6 V CB 1.638 33.573 31.823 0.186 0.000 1.060 6 V HN 0.805 nan 8.190 nan 0.000 0.443 7 F N -0.337 119.718 119.950 0.175 0.000 2.626 7 F HA 0.852 5.379 4.527 0.000 0.000 0.311 7 F C -1.601 174.415 175.800 0.361 0.000 1.088 7 F CA -1.781 56.290 58.000 0.119 0.000 0.949 7 F CB 1.681 40.714 39.000 0.054 0.000 1.322 7 F HN 0.534 nan 8.300 nan 0.000 0.461 8 F N 1.351 121.422 119.950 0.201 0.000 2.507 8 F HA 0.339 4.866 4.527 -0.000 0.000 0.325 8 F C -0.636 175.344 175.800 0.300 0.000 1.116 8 F CA -1.077 57.018 58.000 0.158 0.000 0.930 8 F CB 1.907 41.094 39.000 0.310 0.000 1.146 8 F HN 0.424 nan 8.300 nan 0.000 0.447 9 D N 4.379 125.054 120.400 0.459 0.000 2.317 9 D HA 0.297 4.937 4.640 -0.000 0.000 0.234 9 D C -0.145 176.303 176.300 0.246 0.000 1.112 9 D CA -0.114 54.092 54.000 0.344 0.000 0.840 9 D CB 1.683 42.672 40.800 0.315 0.000 1.078 9 D HN 0.103 nan 8.370 nan 0.000 0.486 10 I N 1.701 122.403 120.570 0.221 0.000 2.396 10 I HA 0.509 4.679 4.170 -0.000 0.000 0.292 10 I C 0.602 176.792 176.117 0.121 0.000 0.999 10 I CA -0.912 60.499 61.300 0.185 0.000 1.310 10 I CB 0.882 38.987 38.000 0.174 0.000 1.404 10 I HN 0.247 nan 8.210 nan 0.000 0.496 11 A N 6.059 128.938 122.820 0.099 0.000 2.413 11 A HA 0.815 5.135 4.320 -0.000 0.000 0.307 11 A C -1.047 176.546 177.584 0.015 0.000 1.087 11 A CA -0.527 51.543 52.037 0.054 0.000 0.750 11 A CB 1.774 20.801 19.000 0.046 0.000 1.296 11 A HN 0.379 nan 8.150 nan 0.000 0.423 12 V N 2.073 121.964 119.914 -0.038 0.000 2.378 12 V HA 0.355 4.475 4.120 -0.000 0.000 0.288 12 V C -0.589 175.431 176.094 -0.124 0.000 1.016 12 V CA -0.385 61.827 62.300 -0.146 0.000 0.840 12 V CB 1.033 32.697 31.823 -0.264 0.000 0.994 12 V HN 0.974 nan 8.190 nan 0.000 0.431 13 D N 4.502 124.834 120.400 -0.114 0.000 2.692 13 D HA -0.208 4.432 4.640 -0.000 0.000 0.233 13 D C 1.416 177.693 176.300 -0.038 0.000 1.172 13 D CA 1.857 55.814 54.000 -0.072 0.000 0.636 13 D CB -0.984 39.765 40.800 -0.085 0.000 1.028 13 D HN 1.394 nan 8.370 nan 0.000 0.419 14 G N -1.014 107.774 108.800 -0.020 0.000 2.205 14 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.261 14 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.261 14 G C 0.093 174.994 174.900 0.002 0.000 0.980 14 G CA 0.445 45.543 45.100 -0.003 0.000 0.632 14 G HN 0.417 nan 8.290 nan 0.000 0.533 15 E N 1.447 121.644 120.200 -0.006 0.000 2.197 15 E HA 0.409 4.759 4.350 -0.000 0.000 0.281 15 E C -2.399 174.211 176.600 0.018 0.000 0.995 15 E CA -1.963 54.440 56.400 0.005 0.000 0.808 15 E CB 1.454 31.154 29.700 0.001 0.000 1.093 15 E HN 0.135 nan 8.360 nan 0.000 0.394 16 P HA -0.030 nan 4.420 nan 0.000 0.265 16 P C 0.234 177.562 177.300 0.047 0.000 1.193 16 P CA 0.037 63.163 63.100 0.044 0.000 0.765 16 P CB 0.631 32.357 31.700 0.042 0.000 0.823 17 L N 2.458 123.717 121.223 0.061 0.000 2.526 17 L HA 0.578 4.918 4.340 -0.000 0.000 0.210 17 L C 0.785 177.692 176.870 0.062 0.000 1.048 17 L CA 1.518 56.398 54.840 0.066 0.000 0.852 17 L CB -0.179 41.928 42.059 0.081 0.000 1.128 17 L HN 0.647 nan 8.230 nan 0.000 0.482 18 G N -0.470 108.374 108.800 0.073 0.000 2.341 18 G HA2 0.214 4.174 3.960 -0.000 0.000 0.293 18 G HA3 0.214 4.174 3.960 -0.000 0.000 0.293 18 G C -1.654 173.302 174.900 0.094 0.000 1.298 18 G CA -0.686 44.452 45.100 0.063 0.000 0.868 18 G HN 0.192 nan 8.290 nan 0.000 0.540 19 R N -0.490 120.051 120.500 0.069 0.000 2.514 19 R HA 0.737 5.077 4.340 -0.000 0.000 0.301 19 R C -1.052 175.263 176.300 0.025 0.000 0.962 19 R CA -0.550 55.609 56.100 0.099 0.000 0.882 19 R CB 1.835 32.163 30.300 0.047 0.000 1.143 19 R HN 0.465 nan 8.270 nan 0.000 0.452 20 V N 2.778 122.698 119.914 0.010 0.000 2.604 20 V HA 0.451 4.570 4.120 -0.000 0.000 0.305 20 V C -0.527 175.304 176.094 -0.439 0.000 1.043 20 V CA -0.677 61.478 62.300 -0.241 0.000 0.888 20 V CB 2.054 33.694 31.823 -0.306 0.000 0.995 20 V HN 0.830 nan 8.190 nan 0.000 0.429 21 S N 3.587 118.975 115.700 -0.520 0.000 2.532 21 S HA 0.864 5.334 4.470 -0.000 0.000 0.301 21 S C -1.086 173.133 174.600 -0.635 0.000 1.083 21 S CA -0.357 57.586 58.200 -0.427 0.000 1.025 21 S CB 1.268 64.380 63.200 -0.147 0.000 1.056 21 S HN 0.462 nan 8.310 nan 0.000 0.494 22 F N 0.902 120.773 119.950 -0.132 0.000 2.565 22 F HA 0.466 4.993 4.527 0.000 0.000 0.313 22 F C 0.242 175.920 175.800 -0.204 0.000 1.091 22 F CA -0.901 56.963 58.000 -0.226 0.000 0.915 22 F CB 1.325 40.117 39.000 -0.347 0.000 1.208 22 F HN 0.466 nan 8.300 nan 0.000 0.453 23 E N 3.248 123.395 120.200 -0.088 0.000 2.227 23 E HA 0.485 4.835 4.350 -0.000 0.000 0.282 23 E C -1.457 174.879 176.600 -0.439 0.000 1.015 23 E CA -0.479 55.810 56.400 -0.185 0.000 0.823 23 E CB 0.961 30.565 29.700 -0.160 0.000 1.081 23 E HN 0.617 nan 8.360 nan 0.000 0.396 24 L N 5.463 126.521 121.223 -0.275 0.000 2.282 24 L HA 0.321 4.661 4.340 -0.000 0.000 0.288 24 L C -0.156 176.632 176.870 -0.137 0.000 1.033 24 L CA -0.699 53.981 54.840 -0.268 0.000 0.807 24 L CB 0.905 42.953 42.059 -0.020 0.000 1.209 24 L HN 0.684 nan 8.230 nan 0.000 0.423 25 F N 2.155 122.118 119.950 0.022 0.000 2.666 25 F HA 0.129 4.656 4.527 -0.000 0.000 0.362 25 F C 1.591 177.415 175.800 0.039 0.000 1.190 25 F CA -0.546 57.464 58.000 0.016 0.000 1.328 25 F CB 0.282 39.276 39.000 -0.010 0.000 1.682 25 F HN 0.711 nan 8.300 nan 0.000 0.623 26 A N 0.454 123.384 122.820 0.184 0.000 2.125 26 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 26 A C 2.031 179.675 177.584 0.100 0.000 1.156 26 A CA 1.591 53.701 52.037 0.121 0.000 0.671 26 A CB -0.390 18.662 19.000 0.086 0.000 0.794 26 A HN 0.612 nan 8.150 nan 0.000 0.459 27 D N -0.868 119.596 120.400 0.107 0.000 2.355 27 D HA -0.056 4.584 4.640 -0.000 0.000 0.218 27 D C 1.287 177.616 176.300 0.049 0.000 1.004 27 D CA 0.673 54.711 54.000 0.064 0.000 0.880 27 D CB -0.017 40.814 40.800 0.051 0.000 0.911 27 D HN 0.368 nan 8.370 nan 0.000 0.528 28 K N 0.153 120.596 120.400 0.073 0.000 2.403 28 K HA 0.139 4.459 4.320 -0.000 0.000 0.199 28 K C 0.731 177.366 176.600 0.057 0.000 1.199 28 K CA 0.494 56.807 56.287 0.044 0.000 0.924 28 K CB 1.790 34.299 32.500 0.016 0.000 1.137 28 K HN 0.147 nan 8.250 nan 0.000 0.510 29 V N 0.611 120.585 119.914 0.099 0.000 2.462 29 V HA 0.247 4.367 4.120 -0.000 0.000 0.257 29 V C -2.210 173.935 176.094 0.085 0.000 0.944 29 V CA -1.457 60.895 62.300 0.086 0.000 0.903 29 V CB 1.222 33.118 31.823 0.122 0.000 1.128 29 V HN -0.141 nan 8.190 nan 0.000 0.486 30 P HA -0.196 nan 4.420 nan 0.000 0.215 30 P C 1.502 178.823 177.300 0.036 0.000 1.153 30 P CA 1.617 64.745 63.100 0.047 0.000 0.853 30 P CB 0.634 32.350 31.700 0.026 0.000 0.788 31 K N -0.517 119.886 120.400 0.006 0.000 2.025 31 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 31 K C 2.100 178.699 176.600 -0.001 0.000 1.049 31 K CA 1.876 58.138 56.287 -0.042 0.000 0.933 31 K CB -0.502 31.893 32.500 -0.175 0.000 0.714 31 K HN -0.004 nan 8.250 nan 0.000 0.438 32 T N 0.645 115.236 114.554 0.062 0.000 2.777 32 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 32 T C 1.852 176.510 174.700 -0.070 0.000 1.040 32 T CA 1.240 63.382 62.100 0.070 0.000 1.141 32 T CB -0.288 68.624 68.868 0.073 0.000 0.868 32 T HN 0.393 nan 8.240 nan 0.000 0.444 33 A N 1.518 124.357 122.820 0.031 0.000 1.902 33 A HA -0.127 4.192 4.320 -0.000 0.000 0.217 33 A C 2.213 179.845 177.584 0.080 0.000 1.181 33 A CA 2.003 54.098 52.037 0.097 0.000 0.623 33 A CB -0.591 18.487 19.000 0.130 0.000 0.818 33 A HN 0.477 nan 8.150 nan 0.000 0.443 34 E N 0.702 120.929 120.200 0.045 0.000 2.077 34 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 34 E C 1.791 178.354 176.600 -0.062 0.000 0.989 34 E CA 1.733 58.140 56.400 0.011 0.000 0.800 34 E CB -0.472 29.248 29.700 0.034 0.000 0.746 34 E HN 0.633 nan 8.360 nan 0.000 0.452 35 N N -0.809 117.834 118.700 -0.094 0.000 2.069 35 N HA -0.193 4.547 4.740 -0.000 0.000 0.191 35 N C 1.650 177.110 175.510 -0.084 0.000 1.031 35 N CA 1.654 54.580 53.050 -0.207 0.000 0.852 35 N CB -0.551 37.803 38.487 -0.221 0.000 1.018 35 N HN 0.267 nan 8.380 nan 0.000 0.423 36 F N 1.152 121.029 119.950 -0.122 0.000 2.171 36 F HA -0.002 4.525 4.527 -0.000 0.000 0.300 36 F C 2.603 178.398 175.800 -0.008 0.000 1.090 36 F CA 1.119 59.114 58.000 -0.009 0.000 1.293 36 F CB -0.214 38.793 39.000 0.012 0.000 1.013 36 F HN 0.025 nan 8.300 nan 0.000 0.486 37 R N 0.323 120.889 120.500 0.110 0.000 2.070 37 R HA -0.176 4.163 4.340 -0.000 0.000 0.233 37 R C 2.345 178.571 176.300 -0.123 0.000 1.137 37 R CA 1.502 57.615 56.100 0.021 0.000 0.945 37 R CB -0.755 29.565 30.300 0.034 0.000 0.845 37 R HN 0.338 nan 8.270 nan 0.000 0.430 38 A N 0.973 123.685 122.820 -0.180 0.000 1.972 38 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 38 A C 2.209 179.553 177.584 -0.400 0.000 1.169 38 A CA 1.045 52.917 52.037 -0.276 0.000 0.635 38 A CB -0.418 18.397 19.000 -0.308 0.000 0.810 38 A HN 0.356 nan 8.150 nan 0.000 0.446 39 L N -0.512 120.433 121.223 -0.462 0.000 2.217 39 L HA -0.100 4.240 4.340 -0.000 0.000 0.211 39 L C 2.574 179.082 176.870 -0.603 0.000 1.107 39 L CA 1.189 55.605 54.840 -0.706 0.000 0.783 39 L CB -0.240 41.221 42.059 -0.996 0.000 0.919 39 L HN 0.320 nan 8.230 nan 0.000 0.442 40 S N -0.923 114.558 115.700 -0.365 0.000 2.414 40 S HA -0.113 4.357 4.470 -0.000 0.000 0.227 40 S C 2.062 176.546 174.600 -0.194 0.000 1.022 40 S CA 1.501 59.594 58.200 -0.179 0.000 0.958 40 S CB -0.149 62.981 63.200 -0.116 0.000 0.797 40 S HN 0.601 nan 8.310 nan 0.000 0.493 41 T N -1.221 113.211 114.554 -0.203 0.000 2.942 41 T HA 0.290 4.640 4.350 -0.000 0.000 0.265 41 T C 1.712 176.290 174.700 -0.203 0.000 1.062 41 T CA 1.122 63.124 62.100 -0.163 0.000 1.139 41 T CB -0.466 68.322 68.868 -0.132 0.000 0.883 41 T HN 0.588 nan 8.240 nan 0.000 0.468 42 G N 2.079 110.698 108.800 -0.301 0.000 2.157 42 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.248 42 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.248 42 G C 0.677 175.379 174.900 -0.330 0.000 0.979 42 G CA 0.597 45.491 45.100 -0.343 0.000 0.650 42 G HN 0.784 nan 8.290 nan 0.000 0.529 43 E N 0.042 120.064 120.200 -0.297 0.000 2.333 43 E HA -0.063 4.287 4.350 -0.000 0.000 0.198 43 E C 1.652 178.086 176.600 -0.277 0.000 1.007 43 E CA 0.939 57.196 56.400 -0.238 0.000 0.845 43 E CB -0.111 29.477 29.700 -0.186 0.000 0.766 43 E HN 0.338 nan 8.360 nan 0.000 0.507 44 K N -0.041 120.094 120.400 -0.442 0.000 2.404 44 K HA 0.107 4.427 4.320 -0.000 0.000 0.194 44 K C 1.076 177.449 176.600 -0.379 0.000 1.023 44 K CA 0.673 56.695 56.287 -0.442 0.000 1.094 44 K CB 1.067 33.183 32.500 -0.640 0.000 0.841 44 K HN 0.399 nan 8.250 nan 0.000 0.523 45 G N 1.580 110.170 108.800 -0.349 0.000 2.179 45 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 45 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 45 G C -0.016 174.862 174.900 -0.037 0.000 0.990 45 G CA 0.144 45.167 45.100 -0.128 0.000 0.646 45 G HN 0.320 nan 8.290 nan 0.000 0.517 46 F N -1.874 117.938 119.950 -0.231 0.000 2.686 46 F HA 0.870 5.397 4.527 0.000 0.000 0.311 46 F C 0.356 175.771 175.800 -0.642 0.000 1.128 46 F CA -0.636 57.154 58.000 -0.350 0.000 0.946 46 F CB 1.147 40.016 39.000 -0.218 0.000 1.336 46 F HN 1.142 nan 8.300 nan 0.000 0.457 47 G N -0.031 108.222 108.800 -0.912 0.000 2.333 47 G HA2 0.192 4.152 3.960 -0.000 0.000 0.288 47 G HA3 0.192 4.152 3.960 -0.000 0.000 0.288 47 G C -1.417 172.885 174.900 -0.997 0.000 1.286 47 G CA -0.672 43.719 45.100 -1.182 0.000 0.865 47 G HN 0.639 nan 8.290 nan 0.000 0.506 48 Y N 0.601 120.599 120.300 -0.503 0.000 2.509 48 Y HA 0.181 4.731 4.550 -0.000 0.000 0.293 48 Y C 1.987 177.744 175.900 -0.239 0.000 1.133 48 Y CA 0.779 58.706 58.100 -0.288 0.000 1.283 48 Y CB 0.042 38.296 38.460 -0.343 0.000 1.001 48 Y HN 0.388 nan 8.280 nan 0.000 0.555 49 K N 0.527 120.861 120.400 -0.110 0.000 2.466 49 K HA 0.146 4.466 4.320 -0.000 0.000 0.278 49 K C 1.193 177.787 176.600 -0.011 0.000 1.048 49 K CA 1.070 57.310 56.287 -0.077 0.000 1.088 49 K CB -0.267 32.177 32.500 -0.092 0.000 0.884 49 K HN 0.527 nan 8.250 nan 0.000 0.478 50 G N 2.372 111.179 108.800 0.011 0.000 2.199 50 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.254 50 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.254 50 G C 0.068 175.043 174.900 0.124 0.000 0.982 50 G CA 0.444 45.578 45.100 0.057 0.000 0.632 50 G HN 0.861 nan 8.290 nan 0.000 0.529 51 S N -0.507 115.275 115.700 0.137 0.000 2.681 51 S HA 0.732 5.202 4.470 -0.000 0.000 0.270 51 S C 0.760 175.423 174.600 0.105 0.000 1.209 51 S CA 0.095 58.415 58.200 0.201 0.000 0.988 51 S CB 1.869 65.197 63.200 0.213 0.000 1.006 51 S HN 1.814 nan 8.310 nan 0.000 0.558 52 C N -0.673 118.698 119.300 0.118 0.000 2.771 52 C HA 0.825 5.285 4.460 -0.000 0.000 0.333 52 C C -0.678 174.337 174.990 0.042 0.000 1.267 52 C CA -1.354 57.735 59.018 0.118 0.000 1.721 52 C CB -0.291 27.547 27.740 0.164 0.000 2.222 52 C HN 0.743 nan 8.230 nan 0.000 0.485 53 F N 2.303 122.304 119.950 0.086 0.000 2.390 53 F HA 0.323 4.850 4.527 0.000 0.000 0.361 53 F C 2.010 177.831 175.800 0.035 0.000 1.124 53 F CA -0.010 58.007 58.000 0.027 0.000 1.149 53 F CB 0.455 39.470 39.000 0.025 0.000 1.160 53 F HN 0.800 nan 8.300 nan 0.000 0.501 54 H N 2.285 121.417 119.070 0.103 0.000 2.544 54 H HA 0.214 4.770 4.556 0.000 0.000 0.269 54 H C 0.342 175.717 175.328 0.079 0.000 0.970 54 H CA 0.099 56.193 56.048 0.076 0.000 1.219 54 H CB 0.417 30.196 29.762 0.028 0.000 1.421 54 H HN 0.461 nan 8.280 nan 0.000 0.555 55 R N 0.862 121.199 120.500 -0.272 0.000 2.502 55 R HA 0.498 4.838 4.340 -0.000 0.000 0.298 55 R C -1.723 174.536 176.300 -0.068 0.000 1.018 55 R CA -0.427 55.589 56.100 -0.140 0.000 0.899 55 R CB 1.332 31.505 30.300 -0.212 0.000 1.181 55 R HN 0.112 nan 8.270 nan 0.000 0.444 56 I N 6.603 127.180 120.570 0.011 0.000 2.439 56 I HA 0.371 4.540 4.170 -0.000 0.000 0.285 56 I C -0.577 175.567 176.117 0.044 0.000 1.021 56 I CA -0.671 60.642 61.300 0.021 0.000 1.091 56 I CB 2.031 40.056 38.000 0.042 0.000 1.242 56 I HN 0.521 nan 8.210 nan 0.000 0.439 57 I N 8.281 128.883 120.570 0.053 0.000 2.390 57 I HA 0.325 4.494 4.170 -0.000 0.000 0.283 57 I C -2.364 173.824 176.117 0.119 0.000 1.016 57 I CA -2.021 59.348 61.300 0.115 0.000 1.151 57 I CB 1.583 39.719 38.000 0.228 0.000 1.293 57 I HN 0.171 nan 8.210 nan 0.000 0.458 58 P HA 0.038 nan 4.420 nan 0.000 0.264 58 P C 0.952 178.311 177.300 0.099 0.000 1.183 58 P CA 0.752 63.890 63.100 0.063 0.000 0.763 58 P CB 0.626 32.344 31.700 0.031 0.000 0.807 59 G N 1.475 110.330 108.800 0.093 0.000 2.184 59 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.264 59 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.264 59 G C 0.280 175.309 174.900 0.215 0.000 0.975 59 G CA 0.409 45.578 45.100 0.116 0.000 0.642 59 G HN 0.572 nan 8.290 nan 0.000 0.536 60 F N -0.095 119.870 119.950 0.025 0.000 1.965 60 F HA 0.618 5.145 4.527 -0.000 0.000 0.237 60 F C 0.470 176.289 175.800 0.033 0.000 1.132 60 F CA 0.572 58.587 58.000 0.025 0.000 1.272 60 F CB 0.519 39.540 39.000 0.035 0.000 1.657 60 F HN 0.386 nan 8.300 nan 0.000 0.525 61 M N 0.391 119.823 119.600 -0.280 0.000 2.833 61 M HA 0.483 4.963 4.480 -0.000 0.000 0.270 61 M C -2.183 174.031 176.300 -0.143 0.000 1.209 61 M CA -0.909 54.202 55.300 -0.315 0.000 0.826 61 M CB 1.988 34.194 32.600 -0.657 0.000 1.657 61 M HN -0.036 nan 8.290 nan 0.000 0.492 62 C N 1.459 120.742 119.300 -0.029 0.000 2.340 62 C HA 0.765 5.225 4.460 -0.000 0.000 0.323 62 C C -0.659 174.429 174.990 0.163 0.000 1.260 62 C CA -0.344 58.698 59.018 0.041 0.000 1.464 62 C CB 1.104 28.826 27.740 -0.030 0.000 2.156 62 C HN 0.867 nan 8.230 nan 0.000 0.476 63 Q N 1.760 121.588 119.800 0.046 0.000 2.309 63 Q HA 0.715 5.055 4.340 -0.000 0.000 0.264 63 Q C -0.038 175.733 176.000 -0.380 0.000 1.008 63 Q CA -0.075 55.620 55.803 -0.179 0.000 0.853 63 Q CB 1.926 30.472 28.738 -0.320 0.000 1.314 63 Q HN 0.986 nan 8.270 nan 0.000 0.448 64 G N -0.184 108.118 108.800 -0.830 0.000 2.706 64 G HA2 0.573 4.533 3.960 -0.000 0.000 0.307 64 G HA3 0.573 4.533 3.960 -0.000 0.000 0.307 64 G C 0.018 174.534 174.900 -0.640 0.000 1.307 64 G CA -0.122 44.476 45.100 -0.837 0.000 0.790 64 G HN 1.063 nan 8.290 nan 0.000 0.503 65 G N -0.783 107.887 108.800 -0.217 0.000 2.184 65 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.206 65 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.206 65 G C 0.021 175.072 174.900 0.251 0.000 0.995 65 G CA 0.634 45.921 45.100 0.311 0.000 0.651 65 G HN 0.970 nan 8.290 nan 0.000 0.511 66 D N 0.969 121.377 120.400 0.014 0.000 2.453 66 D HA 0.455 5.095 4.640 -0.000 0.000 0.223 66 D C 1.287 177.393 176.300 -0.324 0.000 1.183 66 D CA -0.931 52.936 54.000 -0.222 0.000 0.933 66 D CB -0.659 39.966 40.800 -0.291 0.000 1.038 66 D HN 0.353 nan 8.370 nan 0.000 0.513 67 F N 1.053 120.865 119.950 -0.230 0.000 2.693 67 F HA 0.212 4.739 4.527 -0.000 0.000 0.303 67 F C 1.574 177.108 175.800 -0.443 0.000 1.097 67 F CA 0.072 57.835 58.000 -0.394 0.000 1.330 67 F CB -0.376 38.563 39.000 -0.102 0.000 1.067 67 F HN 0.163 nan 8.300 nan 0.000 0.565 68 T N -2.484 111.703 114.554 -0.610 0.000 3.042 68 T HA 0.249 4.598 4.350 -0.000 0.000 0.245 68 T C 1.743 176.315 174.700 -0.214 0.000 1.029 68 T CA 0.156 62.058 62.100 -0.331 0.000 1.120 68 T CB -0.100 68.556 68.868 -0.353 0.000 0.917 68 T HN 0.338 nan 8.240 nan 0.000 0.467 69 R N -0.424 119.917 120.500 -0.264 0.000 2.344 69 R HA 0.278 4.618 4.340 -0.000 0.000 0.209 69 R C 0.053 176.352 176.300 -0.002 0.000 0.886 69 R CA -0.026 56.016 56.100 -0.097 0.000 1.040 69 R CB 0.180 30.416 30.300 -0.108 0.000 1.114 69 R HN 0.413 nan 8.270 nan 0.000 0.547 70 H N 0.784 119.806 119.070 -0.081 0.000 2.861 70 H HA -0.123 4.433 4.556 -0.000 0.000 0.289 70 H C -0.260 175.020 175.328 -0.080 0.000 1.176 70 H CA 1.278 57.293 56.048 -0.055 0.000 1.146 70 H CB -1.474 28.281 29.762 -0.011 0.000 1.330 70 H HN 0.488 nan 8.280 nan 0.000 0.379 71 N N -1.470 117.180 118.700 -0.083 0.000 2.167 71 N HA 0.224 4.963 4.740 -0.000 0.000 0.234 71 N C 1.353 176.711 175.510 -0.253 0.000 1.312 71 N CA 0.699 53.688 53.050 -0.103 0.000 0.861 71 N CB 0.655 39.112 38.487 -0.049 0.000 1.217 71 N HN 0.355 nan 8.380 nan 0.000 0.504 72 G N 0.015 108.503 108.800 -0.520 0.000 2.175 72 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.244 72 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.244 72 G C 0.853 175.552 174.900 -0.335 0.000 0.982 72 G CA 0.900 45.516 45.100 -0.807 0.000 0.641 72 G HN 0.799 nan 8.290 nan 0.000 0.527 73 T N -2.001 112.420 114.554 -0.221 0.000 3.023 73 T HA 0.575 4.925 4.350 -0.000 0.000 0.253 73 T C 1.397 176.016 174.700 -0.135 0.000 1.038 73 T CA 1.184 63.206 62.100 -0.130 0.000 0.962 73 T CB 0.939 69.754 68.868 -0.087 0.000 1.018 73 T HN 1.323 nan 8.240 nan 0.000 0.521 74 G N -0.121 108.565 108.800 -0.191 0.000 2.857 74 G HA2 0.675 4.635 3.960 -0.000 0.000 0.217 74 G HA3 0.675 4.635 3.960 -0.000 0.000 0.217 74 G C 0.169 174.909 174.900 -0.266 0.000 1.357 74 G CA -0.533 44.437 45.100 -0.217 0.000 1.033 74 G HN 1.162 nan 8.290 nan 0.000 0.571 75 G N -1.291 107.261 108.800 -0.414 0.000 2.539 75 G HA2 0.483 4.443 3.960 -0.000 0.000 0.686 75 G HA3 0.483 4.443 3.960 -0.000 0.000 0.686 75 G C -0.776 173.906 174.900 -0.363 0.000 1.258 75 G CA -0.004 44.761 45.100 -0.560 0.000 0.846 75 G HN 1.307 nan 8.290 nan 0.000 0.647 76 K N -1.363 118.850 120.400 -0.312 0.000 2.556 76 K HA 0.829 5.149 4.320 -0.000 0.000 0.274 76 K C 0.046 176.746 176.600 0.166 0.000 0.966 76 K CA -0.322 55.932 56.287 -0.054 0.000 0.865 76 K CB 1.619 34.038 32.500 -0.134 0.000 1.444 76 K HN 1.583 nan 8.250 nan 0.000 0.433 77 S N 0.182 116.008 115.700 0.210 0.000 2.730 77 S HA 0.328 4.798 4.470 -0.000 0.000 0.284 77 S C 1.353 176.021 174.600 0.114 0.000 1.153 77 S CA -0.781 57.553 58.200 0.222 0.000 0.995 77 S CB 0.307 63.735 63.200 0.381 0.000 1.058 77 S HN 0.806 nan 8.310 nan 0.000 0.552 78 I N -2.095 118.360 120.570 -0.192 0.000 3.176 78 I HA 0.110 4.280 4.170 -0.000 0.000 0.275 78 I C 0.694 176.597 176.117 -0.356 0.000 1.298 78 I CA 0.638 61.774 61.300 -0.272 0.000 1.445 78 I CB -0.604 37.063 38.000 -0.555 0.000 1.075 78 I HN 0.632 nan 8.210 nan 0.000 0.482 79 Y N 2.037 122.338 120.300 0.001 0.000 2.458 79 Y HA 0.598 5.148 4.550 -0.000 0.000 0.256 79 Y C 1.307 177.235 175.900 0.047 0.000 1.159 79 Y CA 0.115 58.209 58.100 -0.009 0.000 1.261 79 Y CB 0.493 38.905 38.460 -0.079 0.000 1.119 79 Y HN 0.347 nan 8.280 nan 0.000 0.524 80 G N 0.085 108.986 108.800 0.168 0.000 2.347 80 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.341 80 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.341 80 G C -0.294 174.676 174.900 0.118 0.000 1.287 80 G CA -0.658 44.514 45.100 0.120 0.000 0.984 80 G HN 0.020 nan 8.290 nan 0.000 0.526 81 E N 0.278 120.518 120.200 0.066 0.000 2.130 81 E HA 0.014 4.364 4.350 -0.000 0.000 0.196 81 E C 0.926 177.583 176.600 0.096 0.000 0.998 81 E CA 1.737 58.163 56.400 0.043 0.000 0.806 81 E CB -0.039 29.667 29.700 0.010 0.000 0.738 81 E HN 0.511 nan 8.360 nan 0.000 0.459 82 K N -0.805 119.678 120.400 0.138 0.000 2.508 82 K HA 0.471 4.791 4.320 -0.000 0.000 0.260 82 K C -1.129 175.625 176.600 0.257 0.000 0.949 82 K CA -0.818 55.554 56.287 0.142 0.000 0.834 82 K CB 2.155 34.689 32.500 0.057 0.000 1.365 82 K HN -0.021 nan 8.250 nan 0.000 0.437 83 F N -0.956 119.045 119.950 0.085 0.000 2.629 83 F HA 0.503 5.030 4.527 -0.000 0.000 0.316 83 F C -0.181 175.632 175.800 0.022 0.000 1.081 83 F CA -1.194 56.839 58.000 0.055 0.000 0.954 83 F CB 1.019 40.072 39.000 0.088 0.000 1.337 83 F HN 0.393 nan 8.300 nan 0.000 0.474 84 E N 0.558 120.808 120.200 0.084 0.000 2.392 84 E HA 0.072 4.422 4.350 -0.000 0.000 0.259 84 E C -1.089 175.441 176.600 -0.116 0.000 1.108 84 E CA -0.345 56.040 56.400 -0.026 0.000 0.916 84 E CB 0.399 30.113 29.700 0.023 0.000 0.989 84 E HN 0.610 nan 8.360 nan 0.000 0.432 85 D N 1.962 122.292 120.400 -0.117 0.000 2.346 85 D HA -0.014 4.626 4.640 -0.000 0.000 0.260 85 D C 0.750 176.932 176.300 -0.197 0.000 1.252 85 D CA 0.192 54.072 54.000 -0.201 0.000 0.895 85 D CB 0.975 41.688 40.800 -0.146 0.000 1.097 85 D HN 0.598 nan 8.370 nan 0.000 0.489 86 E N 2.541 122.638 120.200 -0.171 0.000 2.028 86 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 86 E C 0.129 176.632 176.600 -0.161 0.000 0.988 86 E CA 0.991 57.332 56.400 -0.098 0.000 0.799 86 E CB 0.334 30.024 29.700 -0.017 0.000 0.755 86 E HN 0.653 nan 8.360 nan 0.000 0.447 87 N N -3.009 115.509 118.700 -0.303 0.000 3.227 87 N HA 0.113 4.853 4.740 -0.000 0.000 0.241 87 N C -1.444 173.760 175.510 -0.510 0.000 1.480 87 N CA -0.667 52.214 53.050 -0.281 0.000 0.886 87 N CB 0.065 38.504 38.487 -0.079 0.000 1.406 87 N HN -0.083 nan 8.380 nan 0.000 0.514 88 F N 0.014 119.991 119.950 0.045 0.000 2.879 88 F HA 0.537 5.064 4.527 -0.000 0.000 0.354 88 F C 0.925 176.742 175.800 0.028 0.000 1.291 88 F CA -0.644 57.385 58.000 0.047 0.000 1.238 88 F CB -0.132 38.903 39.000 0.057 0.000 1.005 88 F HN 0.439 nan 8.300 nan 0.000 0.508 89 I N -0.316 120.315 120.570 0.103 0.000 2.202 89 I HA -0.165 4.005 4.170 -0.000 0.000 0.242 89 I C 0.978 177.113 176.117 0.031 0.000 1.091 89 I CA 1.038 62.373 61.300 0.059 0.000 1.368 89 I CB -0.006 38.003 38.000 0.014 0.000 1.058 89 I HN 0.010 nan 8.210 nan 0.000 0.410 90 L N 1.032 122.259 121.223 0.007 0.000 2.375 90 L HA 0.253 4.593 4.340 -0.000 0.000 0.271 90 L C -0.044 176.798 176.870 -0.047 0.000 1.107 90 L CA -0.123 54.689 54.840 -0.046 0.000 0.806 90 L CB 0.826 42.842 42.059 -0.072 0.000 1.146 90 L HN 0.053 nan 8.230 nan 0.000 0.447 91 K N 0.044 120.403 120.400 -0.067 0.000 2.306 91 K HA 0.409 4.729 4.320 -0.000 0.000 0.236 91 K C -1.037 175.496 176.600 -0.110 0.000 1.013 91 K CA -0.932 55.327 56.287 -0.048 0.000 0.857 91 K CB 1.270 33.791 32.500 0.035 0.000 1.214 91 K HN 0.417 nan 8.250 nan 0.000 0.449 92 H N 0.678 119.768 119.070 0.034 0.000 2.982 92 H HA 0.047 4.603 4.556 -0.000 0.000 0.261 92 H C 0.492 175.822 175.328 0.003 0.000 1.603 92 H CA -0.118 55.936 56.048 0.010 0.000 1.398 92 H CB -0.098 29.671 29.762 0.011 0.000 1.693 92 H HN 0.612 nan 8.280 nan 0.000 0.535 93 T N -1.069 113.528 114.554 0.071 0.000 3.081 93 T HA 0.369 4.719 4.350 -0.000 0.000 0.250 93 T C 1.094 175.819 174.700 0.042 0.000 1.100 93 T CA 0.207 62.334 62.100 0.046 0.000 1.038 93 T CB 0.484 69.361 68.868 0.015 0.000 0.962 93 T HN 0.611 nan 8.240 nan 0.000 0.516 94 G N 1.131 109.960 108.800 0.049 0.000 2.315 94 G HA2 0.455 4.415 3.960 -0.000 0.000 0.294 94 G HA3 0.455 4.415 3.960 -0.000 0.000 0.294 94 G C -3.377 171.545 174.900 0.036 0.000 1.300 94 G CA -1.158 43.966 45.100 0.040 0.000 0.843 94 G HN -0.029 nan 8.290 nan 0.000 0.527 95 P HA 0.374 nan 4.420 nan 0.000 0.265 95 P C 0.997 178.303 177.300 0.010 0.000 1.193 95 P CA 1.901 65.014 63.100 0.023 0.000 0.765 95 P CB 0.995 32.706 31.700 0.018 0.000 0.823 96 G N 2.354 111.157 108.800 0.006 0.000 2.194 96 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.236 96 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.236 96 G C 0.183 175.062 174.900 -0.036 0.000 0.987 96 G CA -0.547 44.550 45.100 -0.006 0.000 0.635 96 G HN 0.460 nan 8.290 nan 0.000 0.520 97 I N 1.131 121.673 120.570 -0.047 0.000 2.648 97 I HA 0.324 4.494 4.170 -0.000 0.000 0.284 97 I C 0.436 176.400 176.117 -0.255 0.000 1.153 97 I CA -0.348 60.881 61.300 -0.118 0.000 1.426 97 I CB 1.104 39.066 38.000 -0.062 0.000 1.381 97 I HN 0.145 nan 8.210 nan 0.000 0.571 98 L N 6.815 127.752 121.223 -0.476 0.000 2.287 98 L HA 0.442 4.782 4.340 -0.000 0.000 0.287 98 L C -0.127 176.182 176.870 -0.934 0.000 1.022 98 L CA 0.388 54.763 54.840 -0.775 0.000 0.814 98 L CB 1.395 42.739 42.059 -1.192 0.000 1.217 98 L HN 0.630 nan 8.230 nan 0.000 0.420 99 S N 4.910 120.152 115.700 -0.763 0.000 2.569 99 S HA 0.712 5.182 4.470 -0.000 0.000 0.280 99 S C -0.818 173.726 174.600 -0.093 0.000 1.111 99 S CA -0.826 57.085 58.200 -0.482 0.000 0.887 99 S CB 1.130 63.883 63.200 -0.745 0.000 1.095 99 S HN 0.525 nan 8.310 nan 0.000 0.476 100 M N 3.249 123.064 119.600 0.358 0.000 2.180 100 M HA 0.439 4.919 4.480 -0.000 0.000 0.358 100 M C 0.469 177.134 176.300 0.609 0.000 1.233 100 M CA -0.395 55.175 55.300 0.451 0.000 1.114 100 M CB 0.493 33.260 32.600 0.278 0.000 1.594 100 M HN 0.798 nan 8.290 nan 0.000 0.467 101 A N 4.474 127.635 122.820 0.568 0.000 2.304 101 A HA 0.665 4.984 4.320 -0.000 0.000 0.271 101 A C 0.078 177.886 177.584 0.374 0.000 1.091 101 A CA -0.364 51.982 52.037 0.515 0.000 0.812 101 A CB 0.320 19.520 19.000 0.333 0.000 1.056 101 A HN 0.961 nan 8.150 nan 0.000 0.489 102 N N -2.158 116.740 118.700 0.330 0.000 3.020 102 N HA 0.581 5.321 4.740 -0.000 0.000 0.248 102 N C -0.851 174.736 175.510 0.129 0.000 1.480 102 N CA -0.063 53.094 53.050 0.180 0.000 0.874 102 N CB 1.282 39.852 38.487 0.138 0.000 1.433 102 N HN 0.756 nan 8.380 nan 0.000 0.530 103 A N -0.739 122.124 122.820 0.072 0.000 2.812 103 A HA 0.811 5.131 4.320 -0.000 0.000 0.294 103 A C 0.625 178.230 177.584 0.035 0.000 1.014 103 A CA 0.205 52.274 52.037 0.053 0.000 1.024 103 A CB -1.206 17.815 19.000 0.036 0.000 1.162 103 A HN 1.673 nan 8.150 nan 0.000 0.511 104 G N -0.151 108.669 108.800 0.032 0.000 2.353 104 G HA2 0.194 4.154 3.960 -0.000 0.000 0.615 104 G HA3 0.194 4.154 3.960 -0.000 0.000 0.615 104 G C -3.547 171.367 174.900 0.023 0.000 1.280 104 G CA -0.789 44.323 45.100 0.020 0.000 1.000 104 G HN 0.103 nan 8.290 nan 0.000 0.516 105 P HA 0.255 nan 4.420 nan 0.000 0.268 105 P C 0.073 177.389 177.300 0.026 0.000 1.204 105 P CA 0.165 63.292 63.100 0.046 0.000 0.768 105 P CB 0.241 31.968 31.700 0.044 0.000 0.842 106 N N 0.345 119.054 118.700 0.015 0.000 2.740 106 N HA -0.135 4.605 4.740 -0.000 0.000 0.248 106 N C -0.061 175.421 175.510 -0.046 0.000 1.062 106 N CA 1.530 54.563 53.050 -0.028 0.000 0.704 106 N CB -1.957 36.531 38.487 0.002 0.000 0.968 106 N HN 0.609 nan 8.380 nan 0.000 0.547 107 T N -4.193 110.324 114.554 -0.062 0.000 3.339 107 T HA 0.136 4.486 4.350 -0.000 0.000 0.292 107 T C 0.242 174.886 174.700 -0.093 0.000 1.012 107 T CA -0.614 61.457 62.100 -0.049 0.000 0.937 107 T CB 0.359 69.224 68.868 -0.005 0.000 1.164 107 T HN 0.046 nan 8.240 nan 0.000 0.509 108 N N 1.681 120.220 118.700 -0.268 0.000 2.412 108 N HA 0.302 5.042 4.740 -0.000 0.000 0.258 108 N C 0.822 176.231 175.510 -0.169 0.000 1.236 108 N CA 0.703 53.524 53.050 -0.382 0.000 0.882 108 N CB 1.468 39.315 38.487 -1.067 0.000 1.066 108 N HN 0.596 nan 8.380 nan 0.000 0.465 109 G N 0.474 109.309 108.800 0.059 0.000 2.851 109 G HA2 0.071 4.031 3.960 -0.000 0.000 0.208 109 G HA3 0.071 4.031 3.960 -0.000 0.000 0.208 109 G C 0.653 175.731 174.900 0.296 0.000 1.894 109 G CA 0.158 45.367 45.100 0.182 0.000 0.732 109 G HN 0.537 nan 8.290 nan 0.000 0.802 110 S N -0.972 114.881 115.700 0.255 0.000 2.589 110 S HA 0.280 4.750 4.470 -0.000 0.000 0.235 110 S C 0.662 175.618 174.600 0.594 0.000 1.051 110 S CA -0.136 58.325 58.200 0.434 0.000 0.978 110 S CB 0.199 63.649 63.200 0.417 0.000 0.929 110 S HN 0.373 nan 8.310 nan 0.000 0.523 111 Q N 1.359 121.381 119.800 0.370 0.000 2.337 111 Q HA 0.487 4.827 4.340 -0.000 0.000 0.270 111 Q C -0.837 175.423 176.000 0.435 0.000 1.002 111 Q CA 0.001 55.995 55.803 0.319 0.000 0.888 111 Q CB 0.535 29.381 28.738 0.181 0.000 1.222 111 Q HN 0.653 nan 8.270 nan 0.000 0.400 112 F N 0.223 120.369 119.950 0.328 0.000 2.664 112 F HA 0.779 5.306 4.527 -0.000 0.000 0.317 112 F C -1.329 174.683 175.800 0.354 0.000 1.108 112 F CA -1.746 56.461 58.000 0.346 0.000 0.957 112 F CB 1.028 40.252 39.000 0.374 0.000 1.365 112 F HN 0.372 nan 8.300 nan 0.000 0.475 113 F N -0.113 119.929 119.950 0.154 0.000 2.599 113 F HA 0.834 5.360 4.527 -0.000 0.000 0.311 113 F C -1.602 174.280 175.800 0.137 0.000 1.076 113 F CA -2.210 55.806 58.000 0.027 0.000 0.937 113 F CB 1.243 40.148 39.000 -0.159 0.000 1.282 113 F HN 0.453 nan 8.300 nan 0.000 0.460 114 I N 2.625 123.345 120.570 0.250 0.000 2.321 114 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 114 I C -0.517 175.650 176.117 0.083 0.000 0.998 114 I CA -0.548 60.825 61.300 0.122 0.000 1.227 114 I CB 1.129 39.263 38.000 0.223 0.000 1.368 114 I HN 0.675 nan 8.210 nan 0.000 0.466 115 C N 4.007 123.324 119.300 0.029 0.000 2.593 115 C HA 0.196 4.656 4.460 -0.000 0.000 0.409 115 C C 1.710 176.718 174.990 0.031 0.000 1.304 115 C CA -0.208 58.834 59.018 0.039 0.000 2.007 115 C CB 0.092 27.868 27.740 0.059 0.000 2.614 115 C HN 0.874 nan 8.230 nan 0.000 0.585 116 T N -0.691 113.883 114.554 0.034 0.000 3.174 116 T HA 0.557 4.907 4.350 -0.000 0.000 0.269 116 T C 0.007 174.743 174.700 0.060 0.000 1.017 116 T CA 0.283 62.408 62.100 0.041 0.000 0.899 116 T CB 0.060 68.948 68.868 0.034 0.000 1.077 116 T HN 1.014 nan 8.240 nan 0.000 0.552 117 A N 0.855 123.720 122.820 0.076 0.000 2.564 117 A HA 0.696 5.016 4.320 -0.000 0.000 0.291 117 A C -1.343 176.285 177.584 0.072 0.000 1.102 117 A CA -1.209 50.875 52.037 0.078 0.000 0.660 117 A CB 1.097 20.160 19.000 0.105 0.000 1.283 117 A HN 0.275 nan 8.150 nan 0.000 0.430 118 K N 0.635 121.070 120.400 0.058 0.000 2.297 118 K HA 0.539 4.859 4.320 -0.000 0.000 0.286 118 K C -1.119 175.497 176.600 0.027 0.000 1.053 118 K CA 0.271 56.588 56.287 0.050 0.000 0.940 118 K CB 0.535 33.062 32.500 0.044 0.000 1.019 118 K HN 0.533 nan 8.250 nan 0.000 0.475 119 T N 4.378 118.919 114.554 -0.022 0.000 3.068 119 T HA 0.130 4.480 4.350 -0.000 0.000 0.364 119 T C 0.323 174.884 174.700 -0.232 0.000 1.161 119 T CA -0.632 61.358 62.100 -0.185 0.000 1.155 119 T CB 1.093 69.750 68.868 -0.352 0.000 1.060 119 T HN 0.663 nan 8.240 nan 0.000 0.513 120 E N 1.968 122.123 120.200 -0.075 0.000 2.130 120 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 120 E C 1.776 178.400 176.600 0.039 0.000 0.998 120 E CA 1.390 57.801 56.400 0.018 0.000 0.806 120 E CB 0.047 29.796 29.700 0.081 0.000 0.738 120 E HN 0.857 nan 8.360 nan 0.000 0.459 121 W N 0.798 122.127 121.300 0.048 0.000 2.611 121 W HA -0.034 4.626 4.660 -0.000 0.000 0.251 121 W C 1.121 177.672 176.519 0.052 0.000 1.265 121 W CA 0.290 57.655 57.345 0.034 0.000 1.295 121 W CB -0.493 28.969 29.460 0.003 0.000 1.129 121 W HN 0.036 nan 8.180 nan 0.000 0.630 122 L N 0.991 122.027 121.223 -0.312 0.000 2.313 122 L HA -0.010 4.330 4.340 -0.000 0.000 0.214 122 L C 0.477 177.410 176.870 0.105 0.000 1.119 122 L CA 0.644 55.327 54.840 -0.262 0.000 0.809 122 L CB -0.828 40.687 42.059 -0.906 0.000 0.933 122 L HN -0.308 nan 8.230 nan 0.000 0.449 123 D N 0.601 121.116 120.400 0.193 0.000 2.488 123 D HA 0.177 4.817 4.640 -0.000 0.000 0.238 123 D C 1.244 177.631 176.300 0.145 0.000 1.138 123 D CA 1.325 55.504 54.000 0.299 0.000 0.873 123 D CB 0.958 41.884 40.800 0.210 0.000 1.183 123 D HN 0.278 nan 8.370 nan 0.000 0.458 124 G N 2.338 111.184 108.800 0.076 0.000 2.212 124 G HA2 -0.386 3.573 3.960 -0.000 0.000 0.266 124 G HA3 -0.386 3.573 3.960 -0.000 0.000 0.266 124 G C 1.075 175.682 174.900 -0.488 0.000 0.978 124 G CA 0.587 45.459 45.100 -0.380 0.000 0.632 124 G HN 0.536 nan 8.290 nan 0.000 0.537 125 K N -0.478 119.891 120.400 -0.051 0.000 2.354 125 K HA 0.205 4.525 4.320 -0.000 0.000 0.194 125 K C 0.396 176.883 176.600 -0.188 0.000 1.045 125 K CA 0.244 56.472 56.287 -0.099 0.000 1.026 125 K CB 0.439 32.953 32.500 0.025 0.000 0.866 125 K HN 0.555 nan 8.250 nan 0.000 0.530 126 H N -0.487 118.894 119.070 0.519 0.000 2.996 126 H HA 0.215 4.771 4.556 -0.000 0.000 0.368 126 H C -1.113 174.552 175.328 0.562 0.000 1.185 126 H CA -0.789 55.604 56.048 0.575 0.000 1.160 126 H CB 2.103 32.264 29.762 0.664 0.000 1.820 126 H HN -0.279 nan 8.280 nan 0.000 0.547 127 V N 3.124 123.294 119.914 0.426 0.000 2.385 127 V HA 0.089 4.209 4.120 -0.000 0.000 0.269 127 V C 0.453 176.677 176.094 0.217 0.000 1.043 127 V CA -0.542 61.862 62.300 0.173 0.000 0.906 127 V CB 1.099 32.907 31.823 -0.026 0.000 0.995 127 V HN 0.380 nan 8.190 nan 0.000 0.467 128 V N 6.803 126.763 119.914 0.076 0.000 2.546 128 V HA 0.307 4.427 4.120 -0.000 0.000 0.284 128 V C 0.433 176.608 176.094 0.134 0.000 1.050 128 V CA 0.162 62.432 62.300 -0.049 0.000 0.981 128 V CB 0.893 32.567 31.823 -0.248 0.000 0.990 128 V HN 0.950 nan 8.190 nan 0.000 0.474 129 F N 1.493 121.405 119.950 -0.063 0.000 2.960 129 F HA 0.793 5.320 4.527 0.000 0.000 0.345 129 F C 0.340 176.005 175.800 -0.226 0.000 1.147 129 F CA 0.085 58.069 58.000 -0.026 0.000 1.099 129 F CB 0.183 39.138 39.000 -0.076 0.000 1.219 129 F HN 0.632 nan 8.300 nan 0.000 0.525 130 G N 1.135 109.447 108.800 -0.813 0.000 2.430 130 G HA2 0.511 4.471 3.960 -0.000 0.000 0.300 130 G HA3 0.511 4.471 3.960 -0.000 0.000 0.300 130 G C -2.182 172.226 174.900 -0.820 0.000 1.330 130 G CA -0.660 43.678 45.100 -1.270 0.000 0.813 130 G HN 0.440 nan 8.290 nan 0.000 0.487 131 K N -1.265 118.726 120.400 -0.682 0.000 2.551 131 K HA 0.684 5.004 4.320 -0.000 0.000 0.269 131 K C -1.138 175.397 176.600 -0.107 0.000 0.949 131 K CA -0.920 55.217 56.287 -0.250 0.000 0.849 131 K CB 2.030 34.510 32.500 -0.032 0.000 1.411 131 K HN 0.457 nan 8.250 nan 0.000 0.432 132 V N 3.218 123.114 119.914 -0.030 0.000 2.599 132 V HA -0.013 4.107 4.120 -0.000 0.000 0.300 132 V C 1.220 177.248 176.094 -0.112 0.000 1.034 132 V CA 0.310 62.550 62.300 -0.100 0.000 1.115 132 V CB 0.900 32.657 31.823 -0.111 0.000 0.934 132 V HN 0.878 nan 8.190 nan 0.000 0.485 133 K N 3.224 123.530 120.400 -0.156 0.000 2.225 133 K HA 0.228 4.548 4.320 -0.000 0.000 0.204 133 K C 0.360 176.898 176.600 -0.104 0.000 1.047 133 K CA 0.525 56.752 56.287 -0.101 0.000 0.970 133 K CB 0.500 32.948 32.500 -0.087 0.000 0.939 133 K HN 0.816 nan 8.250 nan 0.000 0.472 134 E N -1.674 118.436 120.200 -0.150 0.000 2.383 134 E HA 0.358 4.708 4.350 -0.000 0.000 0.275 134 E C -0.816 175.690 176.600 -0.157 0.000 0.918 134 E CA -0.223 56.104 56.400 -0.122 0.000 0.764 134 E CB 2.111 31.754 29.700 -0.094 0.000 1.252 134 E HN 0.337 nan 8.360 nan 0.000 0.449 135 G N 1.352 110.086 108.800 -0.110 0.000 2.131 135 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.201 135 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.201 135 G C 0.593 175.438 174.900 -0.092 0.000 1.000 135 G CA 0.300 45.340 45.100 -0.100 0.000 0.680 135 G HN 0.437 nan 8.290 nan 0.000 0.514 136 M N 1.903 121.455 119.600 -0.079 0.000 2.267 136 M HA -0.030 4.450 4.480 -0.000 0.000 0.263 136 M C 2.436 178.713 176.300 -0.038 0.000 1.063 136 M CA 2.272 57.538 55.300 -0.057 0.000 1.090 136 M CB -0.530 32.043 32.600 -0.044 0.000 1.392 136 M HN 0.595 nan 8.290 nan 0.000 0.422 137 N N 0.109 118.789 118.700 -0.034 0.000 2.244 137 N HA -0.167 4.573 4.740 -0.000 0.000 0.183 137 N C 1.463 176.963 175.510 -0.017 0.000 1.016 137 N CA 1.481 54.517 53.050 -0.023 0.000 0.866 137 N CB -0.763 37.713 38.487 -0.019 0.000 0.980 137 N HN 0.334 nan 8.380 nan 0.000 0.430 138 I N 0.989 121.548 120.570 -0.018 0.000 2.353 138 I HA -0.082 4.088 4.170 -0.000 0.000 0.248 138 I C 2.270 178.382 176.117 -0.009 0.000 1.119 138 I CA 0.430 61.729 61.300 -0.002 0.000 1.417 138 I CB -0.876 37.126 38.000 0.004 0.000 1.078 138 I HN -0.040 nan 8.210 nan 0.000 0.421 139 V N 0.957 120.856 119.914 -0.026 0.000 2.427 139 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 139 V C 2.391 178.467 176.094 -0.031 0.000 1.051 139 V CA 1.496 63.776 62.300 -0.034 0.000 1.048 139 V CB -0.671 31.138 31.823 -0.023 0.000 0.666 139 V HN 0.411 nan 8.190 nan 0.000 0.456 140 E N 0.500 120.685 120.200 -0.024 0.000 2.077 140 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 140 E C 2.340 178.917 176.600 -0.038 0.000 0.989 140 E CA 1.309 57.692 56.400 -0.027 0.000 0.800 140 E CB -0.352 29.334 29.700 -0.024 0.000 0.746 140 E HN 0.601 nan 8.360 nan 0.000 0.452 141 A N 0.975 123.782 122.820 -0.022 0.000 1.933 141 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 141 A C 2.138 179.735 177.584 0.022 0.000 1.175 141 A CA 1.343 53.371 52.037 -0.015 0.000 0.628 141 A CB -0.453 18.570 19.000 0.038 0.000 0.814 141 A HN 0.142 nan 8.150 nan 0.000 0.444 142 M N -0.826 118.805 119.600 0.052 0.000 2.159 142 M HA -0.173 4.307 4.480 -0.000 0.000 0.263 142 M C 1.930 178.270 176.300 0.068 0.000 1.063 142 M CA 1.569 56.931 55.300 0.104 0.000 1.110 142 M CB -0.409 32.152 32.600 -0.064 0.000 1.374 142 M HN 0.461 nan 8.290 nan 0.000 0.411 143 E N -0.031 120.158 120.200 -0.018 0.000 2.153 143 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 143 E C 1.921 178.475 176.600 -0.077 0.000 0.988 143 E CA 0.824 57.206 56.400 -0.030 0.000 0.811 143 E CB -0.012 29.669 29.700 -0.032 0.000 0.746 143 E HN 0.293 nan 8.360 nan 0.000 0.466 144 R N -0.358 120.018 120.500 -0.207 0.000 2.241 144 R HA -0.094 4.246 4.340 -0.000 0.000 0.224 144 R C 1.213 177.238 176.300 -0.459 0.000 1.101 144 R CA 0.945 56.815 56.100 -0.384 0.000 0.995 144 R CB -0.248 29.687 30.300 -0.609 0.000 0.870 144 R HN 0.216 nan 8.270 nan 0.000 0.463 145 F N -1.443 118.508 119.950 0.002 0.000 2.695 145 F HA 0.338 4.865 4.527 -0.000 0.000 0.303 145 F C 1.630 177.440 175.800 0.016 0.000 1.091 145 F CA -0.224 57.783 58.000 0.011 0.000 1.300 145 F CB 0.214 39.221 39.000 0.012 0.000 1.071 145 F HN 0.000 nan 8.300 nan 0.000 0.578 146 G N -0.063 108.808 108.800 0.118 0.000 2.531 146 G HA2 0.524 4.484 3.960 -0.000 0.000 0.281 146 G HA3 0.524 4.484 3.960 -0.000 0.000 0.281 146 G C -0.576 174.364 174.900 0.067 0.000 1.382 146 G CA -0.012 45.143 45.100 0.092 0.000 1.045 146 G HN 0.178 nan 8.290 nan 0.000 0.533 147 S N -2.631 113.107 115.700 0.063 0.000 2.615 147 S HA 0.385 4.855 4.470 -0.000 0.000 0.269 147 S C 0.790 175.425 174.600 0.058 0.000 1.161 147 S CA -0.759 57.473 58.200 0.053 0.000 0.817 147 S CB 1.729 64.960 63.200 0.053 0.000 1.131 147 S HN 0.525 nan 8.310 nan 0.000 0.467 148 R N 1.514 122.043 120.500 0.049 0.000 2.117 148 R HA -0.127 4.213 4.340 -0.000 0.000 0.243 148 R C 1.566 177.900 176.300 0.057 0.000 1.143 148 R CA 1.964 58.094 56.100 0.050 0.000 0.968 148 R CB -0.633 29.686 30.300 0.032 0.000 0.863 148 R HN 0.864 nan 8.270 nan 0.000 0.444 149 N N -0.892 117.840 118.700 0.052 0.000 2.336 149 N HA -0.011 4.729 4.740 -0.000 0.000 0.189 149 N C 1.070 176.619 175.510 0.065 0.000 1.113 149 N CA 0.950 54.032 53.050 0.054 0.000 0.858 149 N CB 1.021 39.534 38.487 0.043 0.000 0.970 149 N HN 0.289 nan 8.380 nan 0.000 0.471 150 G N 1.203 110.045 108.800 0.069 0.000 2.213 150 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.236 150 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.236 150 G C -0.041 174.900 174.900 0.069 0.000 0.991 150 G CA 0.155 45.295 45.100 0.066 0.000 0.629 150 G HN 0.545 nan 8.290 nan 0.000 0.517 151 K N 2.234 122.677 120.400 0.071 0.000 2.412 151 K HA 0.437 4.757 4.320 -0.000 0.000 0.281 151 K C 0.893 177.544 176.600 0.085 0.000 1.027 151 K CA 0.531 56.864 56.287 0.077 0.000 0.989 151 K CB 0.186 32.726 32.500 0.066 0.000 0.935 151 K HN 0.358 nan 8.250 nan 0.000 0.475 152 T N 0.537 115.148 114.554 0.096 0.000 2.909 152 T HA 0.107 4.457 4.350 -0.000 0.000 0.286 152 T C 1.136 175.897 174.700 0.103 0.000 1.002 152 T CA -0.512 61.656 62.100 0.114 0.000 1.074 152 T CB 1.571 70.510 68.868 0.119 0.000 0.984 152 T HN 0.585 nan 8.240 nan 0.000 0.495 153 S N 0.916 116.697 115.700 0.135 0.000 2.501 153 S HA 0.201 4.671 4.470 -0.000 0.000 0.220 153 S C 0.455 175.092 174.600 0.062 0.000 0.997 153 S CA -0.163 58.106 58.200 0.115 0.000 0.919 153 S CB -0.295 63.002 63.200 0.162 0.000 0.778 153 S HN 0.743 nan 8.310 nan 0.000 0.523 154 K N 0.640 121.045 120.400 0.009 0.000 2.482 154 K HA 0.415 4.735 4.320 -0.000 0.000 0.257 154 K C -1.287 175.260 176.600 -0.088 0.000 0.969 154 K CA -0.795 55.419 56.287 -0.121 0.000 0.842 154 K CB 1.750 34.008 32.500 -0.402 0.000 1.359 154 K HN -0.056 nan 8.250 nan 0.000 0.441 155 K N 2.176 122.533 120.400 -0.071 0.000 2.378 155 K HA 0.202 4.522 4.320 -0.000 0.000 0.288 155 K C -0.339 176.248 176.600 -0.021 0.000 1.057 155 K CA -0.093 56.187 56.287 -0.013 0.000 0.971 155 K CB 0.291 32.790 32.500 -0.002 0.000 0.975 155 K HN 0.300 nan 8.250 nan 0.000 0.475 156 I N 4.232 124.835 120.570 0.056 0.000 2.328 156 I HA 0.114 4.284 4.170 -0.000 0.000 0.287 156 I C 0.587 176.831 176.117 0.213 0.000 1.012 156 I CA -0.386 60.976 61.300 0.103 0.000 1.195 156 I CB 0.654 38.728 38.000 0.124 0.000 1.350 156 I HN 0.600 nan 8.210 nan 0.000 0.464 157 T N 3.759 118.411 114.554 0.163 0.000 2.932 157 T HA 0.694 5.044 4.350 -0.000 0.000 0.289 157 T C -0.084 174.713 174.700 0.161 0.000 1.039 157 T CA -0.752 61.444 62.100 0.161 0.000 1.024 157 T CB 2.208 71.130 68.868 0.090 0.000 1.090 157 T HN 0.282 nan 8.240 nan 0.000 0.496 158 I N 2.531 123.151 120.570 0.084 0.000 2.278 158 I HA 0.322 4.492 4.170 -0.000 0.000 0.296 158 I C 1.551 177.674 176.117 0.009 0.000 1.121 158 I CA -0.720 60.575 61.300 -0.008 0.000 1.267 158 I CB 0.675 38.498 38.000 -0.295 0.000 1.447 158 I HN 0.969 nan 8.210 nan 0.000 0.509 159 A N 4.291 127.146 122.820 0.059 0.000 1.968 159 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 159 A C 0.674 178.289 177.584 0.052 0.000 1.169 159 A CA 1.306 53.377 52.037 0.056 0.000 0.638 159 A CB -0.081 18.962 19.000 0.073 0.000 0.812 159 A HN 0.685 nan 8.150 nan 0.000 0.446 160 D N -3.365 117.075 120.400 0.068 0.000 2.653 160 D HA 0.497 5.137 4.640 -0.000 0.000 0.258 160 D C -1.272 175.025 176.300 -0.005 0.000 1.252 160 D CA 0.262 54.298 54.000 0.060 0.000 0.777 160 D CB 1.636 42.526 40.800 0.150 0.000 1.339 160 D HN 0.573 nan 8.370 nan 0.000 0.422 161 C N 0.245 119.445 119.300 -0.167 0.000 3.292 161 C HA 1.097 5.557 4.460 -0.000 0.000 0.338 161 C C 0.032 174.678 174.990 -0.573 0.000 1.323 161 C CA 0.072 58.757 59.018 -0.555 0.000 1.232 161 C CB 1.112 28.747 27.740 -0.176 0.000 1.517 161 C HN 0.915 nan 8.230 nan 0.000 0.470 162 G N 0.242 108.530 108.800 -0.854 0.000 2.348 162 G HA2 0.539 4.499 3.960 -0.000 0.000 0.296 162 G HA3 0.539 4.499 3.960 -0.000 0.000 0.296 162 G C -2.375 172.499 174.900 -0.043 0.000 1.258 162 G CA -0.270 44.682 45.100 -0.246 0.000 0.868 162 G HN 1.126 nan 8.290 nan 0.000 0.488 163 Q N -0.359 119.525 119.800 0.140 0.000 2.309 163 Q HA 0.720 5.060 4.340 -0.000 0.000 0.264 163 Q C -1.133 175.001 176.000 0.223 0.000 1.008 163 Q CA -0.713 55.191 55.803 0.168 0.000 0.853 163 Q CB 1.735 30.520 28.738 0.078 0.000 1.314 163 Q HN 0.467 nan 8.270 nan 0.000 0.448 164 L N 3.100 124.442 121.223 0.200 0.000 2.307 164 L HA 0.546 4.886 4.340 -0.000 0.000 0.284 164 L C -0.275 176.637 176.870 0.070 0.000 1.023 164 L CA -0.454 54.459 54.840 0.121 0.000 0.810 164 L CB 1.713 43.827 42.059 0.092 0.000 1.231 164 L HN 0.744 nan 8.230 nan 0.000 0.423 165 E N 0.000 120.226 120.200 0.043 0.000 2.725 165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 165 E CA 0.000 56.417 56.400 0.029 0.000 0.976 165 E CB 0.000 29.716 29.700 0.026 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440