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 1m9y_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 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 V N 0.852 120.786 119.914 0.033 0.000 2.488 2 V HA -0.048 4.072 4.120 0.000 0.000 0.246 2 V C 0.653 176.774 176.094 0.046 0.000 1.046 2 V CA 1.392 63.714 62.300 0.037 0.000 1.053 2 V CB -0.278 31.569 31.823 0.041 0.000 0.679 2 V HN 0.720 nan 8.190 nan 0.000 0.458 3 N N 1.125 119.858 118.700 0.055 0.000 2.426 3 N HA 0.321 5.061 4.740 0.000 0.000 0.257 3 N C -2.574 172.955 175.510 0.031 0.000 1.002 3 N CA -1.577 51.507 53.050 0.056 0.000 0.942 3 N CB 1.086 39.625 38.487 0.086 0.000 1.112 3 N HN 0.248 nan 8.380 nan 0.000 0.499 4 P HA 0.204 nan 4.420 nan 0.000 0.274 4 P C -0.507 176.808 177.300 0.025 0.000 1.256 4 P CA -0.207 62.912 63.100 0.031 0.000 0.795 4 P CB 0.728 32.451 31.700 0.039 0.000 1.038 5 T N 0.224 114.805 114.554 0.045 0.000 2.824 5 T HA 0.426 4.776 4.350 0.000 0.000 0.282 5 T C -0.471 174.290 174.700 0.103 0.000 0.993 5 T CA -0.392 61.742 62.100 0.057 0.000 0.967 5 T CB 1.089 69.986 68.868 0.049 0.000 0.960 5 T HN 0.054 nan 8.240 nan 0.000 0.441 6 V N 4.420 124.421 119.914 0.144 0.000 2.628 6 V HA 0.748 4.868 4.120 0.000 0.000 0.306 6 V C -0.812 175.397 176.094 0.192 0.000 1.045 6 V CA -0.939 61.450 62.300 0.149 0.000 0.905 6 V CB 1.462 33.403 31.823 0.197 0.000 0.997 6 V HN 0.851 nan 8.190 nan 0.000 0.436 7 F N 3.154 123.183 119.950 0.132 0.000 2.538 7 F HA 0.875 5.402 4.527 0.000 0.000 0.325 7 F C -1.551 174.460 175.800 0.351 0.000 1.066 7 F CA -1.428 56.636 58.000 0.106 0.000 0.946 7 F CB 1.417 40.452 39.000 0.058 0.000 1.199 7 F HN 0.222 nan 8.300 nan 0.000 0.473 8 F N 1.803 121.960 119.950 0.344 0.000 2.493 8 F HA 0.364 4.891 4.527 0.000 0.000 0.329 8 F C -0.553 175.458 175.800 0.350 0.000 1.126 8 F CA -1.488 56.694 58.000 0.305 0.000 0.937 8 F CB 1.625 40.860 39.000 0.392 0.000 1.146 8 F HN 0.489 nan 8.300 nan 0.000 0.442 9 D N 4.388 125.096 120.400 0.514 0.000 2.317 9 D HA 0.311 4.951 4.640 0.000 0.000 0.234 9 D C 0.016 176.459 176.300 0.238 0.000 1.112 9 D CA -0.062 54.131 54.000 0.321 0.000 0.840 9 D CB 1.762 42.719 40.800 0.263 0.000 1.078 9 D HN 0.099 nan 8.370 nan 0.000 0.486 10 I N 1.711 122.398 120.570 0.195 0.000 2.385 10 I HA 0.494 4.664 4.170 0.000 0.000 0.294 10 I C 0.473 176.638 176.117 0.080 0.000 0.988 10 I CA -0.822 60.569 61.300 0.153 0.000 1.265 10 I CB 1.072 39.150 38.000 0.131 0.000 1.388 10 I HN 0.254 nan 8.210 nan 0.000 0.480 11 A N 6.193 129.044 122.820 0.052 0.000 2.401 11 A HA 0.785 5.105 4.320 0.000 0.000 0.310 11 A C -1.053 176.499 177.584 -0.054 0.000 1.075 11 A CA -0.516 51.526 52.037 0.008 0.000 0.746 11 A CB 1.765 20.777 19.000 0.019 0.000 1.277 11 A HN 0.381 nan 8.150 nan 0.000 0.425 12 V N 2.377 122.229 119.914 -0.103 0.000 2.378 12 V HA 0.315 4.435 4.120 0.000 0.000 0.288 12 V C -0.563 175.450 176.094 -0.136 0.000 1.016 12 V CA -0.447 61.718 62.300 -0.224 0.000 0.840 12 V CB 1.092 32.703 31.823 -0.353 0.000 0.994 12 V HN 0.980 nan 8.190 nan 0.000 0.431 13 D N 4.797 125.127 120.400 -0.116 0.000 2.720 13 D HA -0.214 4.426 4.640 0.000 0.000 0.229 13 D C 1.442 177.723 176.300 -0.032 0.000 1.198 13 D CA 1.749 55.715 54.000 -0.056 0.000 0.639 13 D CB -0.837 39.938 40.800 -0.041 0.000 1.003 13 D HN 1.330 nan 8.370 nan 0.000 0.411 14 G N -0.620 108.164 108.800 -0.026 0.000 2.245 14 G HA2 -0.355 3.605 3.960 0.000 0.000 0.264 14 G HA3 -0.355 3.605 3.960 0.000 0.000 0.264 14 G C 0.159 175.057 174.900 -0.004 0.000 0.985 14 G CA 0.496 45.590 45.100 -0.010 0.000 0.625 14 G HN 0.435 nan 8.290 nan 0.000 0.536 15 E N 1.673 121.867 120.200 -0.011 0.000 2.259 15 E HA 0.389 4.739 4.350 0.000 0.000 0.281 15 E C -2.364 174.239 176.600 0.005 0.000 1.027 15 E CA -2.096 54.305 56.400 0.001 0.000 0.838 15 E CB 0.979 30.682 29.700 0.005 0.000 1.066 15 E HN 0.157 nan 8.360 nan 0.000 0.401 16 P HA -0.068 nan 4.420 nan 0.000 0.261 16 P C 0.340 177.657 177.300 0.028 0.000 1.183 16 P CA 0.091 63.206 63.100 0.025 0.000 0.761 16 P CB 0.470 32.185 31.700 0.025 0.000 0.785 17 L N 3.873 125.116 121.223 0.033 0.000 2.262 17 L HA 0.522 4.862 4.340 0.000 0.000 0.197 17 L C 0.950 177.845 176.870 0.042 0.000 1.073 17 L CA 1.954 56.820 54.840 0.044 0.000 0.800 17 L CB -0.638 41.448 42.059 0.045 0.000 0.987 17 L HN 0.604 nan 8.230 nan 0.000 0.470 18 G N -0.995 107.833 108.800 0.047 0.000 2.327 18 G HA2 0.238 4.198 3.960 0.000 0.000 0.291 18 G HA3 0.238 4.198 3.960 0.000 0.000 0.291 18 G C -1.593 173.341 174.900 0.057 0.000 1.290 18 G CA -0.616 44.506 45.100 0.037 0.000 0.857 18 G HN 0.228 nan 8.290 nan 0.000 0.520 19 R N -0.674 119.847 120.500 0.034 0.000 2.532 19 R HA 0.747 5.087 4.340 0.000 0.000 0.295 19 R C -1.173 175.126 176.300 -0.002 0.000 0.968 19 R CA -0.550 55.585 56.100 0.059 0.000 0.916 19 R CB 1.894 32.200 30.300 0.009 0.000 1.124 19 R HN 0.429 nan 8.270 nan 0.000 0.463 20 V N 3.478 123.384 119.914 -0.012 0.000 2.487 20 V HA 0.375 4.495 4.120 0.000 0.000 0.298 20 V C -0.437 175.389 176.094 -0.446 0.000 1.028 20 V CA -0.658 61.491 62.300 -0.253 0.000 0.860 20 V CB 1.709 33.364 31.823 -0.280 0.000 0.991 20 V HN 0.996 nan 8.190 nan 0.000 0.427 21 S N 4.061 119.450 115.700 -0.518 0.000 2.621 21 S HA 0.898 5.368 4.470 0.000 0.000 0.302 21 S C -1.099 173.035 174.600 -0.776 0.000 1.093 21 S CA -0.591 57.319 58.200 -0.483 0.000 1.017 21 S CB 1.720 64.835 63.200 -0.142 0.000 1.077 21 S HN 0.339 nan 8.310 nan 0.000 0.517 22 F N 0.034 119.887 119.950 -0.162 0.000 2.556 22 F HA 0.504 5.031 4.527 0.000 0.000 0.314 22 F C 0.136 175.797 175.800 -0.233 0.000 1.106 22 F CA -0.827 57.019 58.000 -0.256 0.000 0.911 22 F CB 1.847 40.623 39.000 -0.373 0.000 1.190 22 F HN 0.773 nan 8.300 nan 0.000 0.448 23 E N 3.583 123.708 120.200 -0.125 0.000 2.259 23 E HA 0.516 4.866 4.350 0.000 0.000 0.281 23 E C -1.501 174.813 176.600 -0.476 0.000 1.027 23 E CA -0.448 55.815 56.400 -0.228 0.000 0.838 23 E CB 0.894 30.470 29.700 -0.207 0.000 1.066 23 E HN 0.635 nan 8.360 nan 0.000 0.401 24 L N 4.897 125.915 121.223 -0.342 0.000 2.296 24 L HA 0.332 4.672 4.340 0.000 0.000 0.286 24 L C -0.583 176.138 176.870 -0.249 0.000 1.023 24 L CA -0.984 53.645 54.840 -0.352 0.000 0.812 24 L CB 0.847 42.876 42.059 -0.052 0.000 1.223 24 L HN 0.641 nan 8.230 nan 0.000 0.421 25 F N 2.120 122.083 119.950 0.021 0.000 2.662 25 F HA 0.180 4.707 4.527 -0.000 0.000 0.365 25 F C 1.504 177.329 175.800 0.043 0.000 1.222 25 F CA -0.395 57.618 58.000 0.021 0.000 1.315 25 F CB -0.513 38.486 39.000 -0.002 0.000 1.711 25 F HN 0.601 nan 8.300 nan 0.000 0.651 26 A N 0.794 123.719 122.820 0.174 0.000 2.019 26 A HA -0.220 4.100 4.320 0.000 0.000 0.219 26 A C 2.047 179.693 177.584 0.102 0.000 1.164 26 A CA 1.679 53.786 52.037 0.117 0.000 0.644 26 A CB -0.551 18.495 19.000 0.077 0.000 0.805 26 A HN 0.562 nan 8.150 nan 0.000 0.449 27 D N -1.272 119.198 120.400 0.117 0.000 2.378 27 D HA -0.079 4.561 4.640 0.000 0.000 0.227 27 D C 1.299 177.635 176.300 0.059 0.000 1.012 27 D CA 0.914 54.959 54.000 0.076 0.000 0.905 27 D CB 0.047 40.888 40.800 0.068 0.000 0.895 27 D HN 0.274 nan 8.370 nan 0.000 0.532 28 K N -0.339 120.112 120.400 0.085 0.000 2.424 28 K HA 0.172 4.492 4.320 0.000 0.000 0.200 28 K C 0.448 177.083 176.600 0.058 0.000 1.279 28 K CA 0.645 56.961 56.287 0.047 0.000 0.918 28 K CB 1.556 34.070 32.500 0.024 0.000 1.287 28 K HN 0.192 nan 8.250 nan 0.000 0.502 29 V N 0.815 120.790 119.914 0.101 0.000 2.384 29 V HA 0.311 4.431 4.120 0.000 0.000 0.257 29 V C -2.230 173.909 176.094 0.075 0.000 0.969 29 V CA -1.351 60.998 62.300 0.082 0.000 0.910 29 V CB 1.388 33.286 31.823 0.124 0.000 1.150 29 V HN -0.127 nan 8.190 nan 0.000 0.481 30 P HA -0.123 nan 4.420 nan 0.000 0.219 30 P C 1.432 178.742 177.300 0.018 0.000 1.150 30 P CA 1.247 64.369 63.100 0.037 0.000 0.814 30 P CB 0.637 32.349 31.700 0.020 0.000 0.787 31 K N -0.111 120.280 120.400 -0.015 0.000 2.103 31 K HA -0.059 4.261 4.320 0.000 0.000 0.204 31 K C 1.848 178.419 176.600 -0.049 0.000 1.052 31 K CA 1.575 57.825 56.287 -0.063 0.000 0.945 31 K CB -0.368 32.007 32.500 -0.210 0.000 0.722 31 K HN -0.007 nan 8.250 nan 0.000 0.443 32 T N 0.841 115.398 114.554 0.006 0.000 2.777 32 T HA -0.054 4.296 4.350 0.000 0.000 0.266 32 T C 1.914 176.520 174.700 -0.158 0.000 1.040 32 T CA 1.144 63.238 62.100 -0.009 0.000 1.141 32 T CB -0.253 68.603 68.868 -0.020 0.000 0.868 32 T HN 0.375 nan 8.240 nan 0.000 0.444 33 A N 1.742 124.552 122.820 -0.016 0.000 1.883 33 A HA -0.171 4.149 4.320 0.000 0.000 0.217 33 A C 2.230 179.857 177.584 0.072 0.000 1.186 33 A CA 2.106 54.193 52.037 0.082 0.000 0.624 33 A CB -0.691 18.377 19.000 0.114 0.000 0.822 33 A HN 0.481 nan 8.150 nan 0.000 0.444 34 E N 0.427 120.645 120.200 0.031 0.000 2.110 34 E HA -0.209 4.141 4.350 0.000 0.000 0.193 34 E C 1.786 178.349 176.600 -0.062 0.000 0.988 34 E CA 1.644 58.045 56.400 0.001 0.000 0.804 34 E CB -0.443 29.262 29.700 0.008 0.000 0.745 34 E HN 0.646 nan 8.360 nan 0.000 0.458 35 N N -0.793 117.853 118.700 -0.090 0.000 2.043 35 N HA -0.202 4.538 4.740 0.000 0.000 0.193 35 N C 1.630 177.111 175.510 -0.048 0.000 1.037 35 N CA 1.714 54.665 53.050 -0.165 0.000 0.851 35 N CB -0.510 37.900 38.487 -0.128 0.000 1.027 35 N HN 0.290 nan 8.380 nan 0.000 0.422 36 F N 1.113 121.008 119.950 -0.092 0.000 2.146 36 F HA 0.021 4.548 4.527 -0.000 0.000 0.298 36 F C 2.577 178.384 175.800 0.011 0.000 1.096 36 F CA 1.124 59.146 58.000 0.037 0.000 1.275 36 F CB -0.299 38.746 39.000 0.075 0.000 1.008 36 F HN -0.004 nan 8.300 nan 0.000 0.480 37 R N 0.462 121.053 120.500 0.152 0.000 2.094 37 R HA -0.219 4.121 4.340 0.000 0.000 0.239 37 R C 2.346 178.569 176.300 -0.129 0.000 1.137 37 R CA 1.709 57.825 56.100 0.026 0.000 0.943 37 R CB -0.825 29.494 30.300 0.031 0.000 0.850 37 R HN 0.388 nan 8.270 nan 0.000 0.433 38 A N 0.888 123.604 122.820 -0.174 0.000 1.930 38 A HA -0.098 4.222 4.320 0.000 0.000 0.217 38 A C 2.238 179.596 177.584 -0.377 0.000 1.175 38 A CA 1.120 53.002 52.037 -0.258 0.000 0.627 38 A CB -0.473 18.361 19.000 -0.276 0.000 0.815 38 A HN 0.361 nan 8.150 nan 0.000 0.443 39 L N -0.326 120.623 121.223 -0.456 0.000 2.191 39 L HA -0.135 4.205 4.340 0.000 0.000 0.212 39 L C 2.585 179.047 176.870 -0.680 0.000 1.103 39 L CA 1.270 55.666 54.840 -0.739 0.000 0.769 39 L CB -0.282 41.088 42.059 -1.147 0.000 0.908 39 L HN 0.301 nan 8.230 nan 0.000 0.438 40 S N -1.076 114.375 115.700 -0.415 0.000 2.436 40 S HA -0.105 4.365 4.470 0.000 0.000 0.228 40 S C 2.040 176.507 174.600 -0.222 0.000 1.014 40 S CA 1.465 59.546 58.200 -0.198 0.000 0.950 40 S CB -0.133 62.988 63.200 -0.132 0.000 0.784 40 S HN 0.626 nan 8.310 nan 0.000 0.504 41 T N -1.640 112.773 114.554 -0.235 0.000 3.054 41 T HA 0.336 4.686 4.350 0.000 0.000 0.259 41 T C 1.644 176.215 174.700 -0.215 0.000 1.092 41 T CA 0.977 62.959 62.100 -0.196 0.000 1.121 41 T CB -0.156 68.617 68.868 -0.157 0.000 0.912 41 T HN 0.520 nan 8.240 nan 0.000 0.489 42 G N 2.260 110.881 108.800 -0.298 0.000 2.159 42 G HA2 -0.340 3.620 3.960 0.000 0.000 0.256 42 G HA3 -0.340 3.620 3.960 0.000 0.000 0.256 42 G C 0.706 175.409 174.900 -0.327 0.000 0.977 42 G CA 0.629 45.533 45.100 -0.326 0.000 0.652 42 G HN 0.779 nan 8.290 nan 0.000 0.531 43 E N 0.181 120.201 120.200 -0.301 0.000 2.267 43 E HA -0.128 4.222 4.350 0.000 0.000 0.197 43 E C 1.700 178.108 176.600 -0.320 0.000 0.998 43 E CA 1.124 57.371 56.400 -0.254 0.000 0.830 43 E CB -0.153 29.425 29.700 -0.202 0.000 0.751 43 E HN 0.389 nan 8.360 nan 0.000 0.491 44 K N -0.036 120.056 120.400 -0.513 0.000 2.444 44 K HA 0.097 4.417 4.320 0.000 0.000 0.193 44 K C 1.228 177.428 176.600 -0.665 0.000 1.024 44 K CA 0.715 56.602 56.287 -0.667 0.000 1.077 44 K CB 0.836 32.729 32.500 -1.011 0.000 0.833 44 K HN 0.394 nan 8.250 nan 0.000 0.517 45 G N 1.709 110.221 108.800 -0.480 0.000 2.157 45 G HA2 -0.248 3.712 3.960 0.000 0.000 0.239 45 G HA3 -0.248 3.712 3.960 0.000 0.000 0.239 45 G C -0.026 174.819 174.900 -0.092 0.000 0.982 45 G CA 0.301 45.275 45.100 -0.211 0.000 0.650 45 G HN 0.346 nan 8.290 nan 0.000 0.527 46 F N -2.884 116.947 119.950 -0.198 0.000 2.741 46 F HA 0.825 5.352 4.527 0.000 0.000 0.311 46 F C 0.438 175.883 175.800 -0.593 0.000 1.149 46 F CA -0.599 57.228 58.000 -0.288 0.000 0.930 46 F CB 0.834 39.763 39.000 -0.119 0.000 1.312 46 F HN 1.297 nan 8.300 nan 0.000 0.450 47 G N 0.025 108.340 108.800 -0.809 0.000 2.398 47 G HA2 0.125 4.085 3.960 0.000 0.000 0.251 47 G HA3 0.125 4.085 3.960 0.000 0.000 0.251 47 G C -1.275 173.036 174.900 -0.983 0.000 1.277 47 G CA -0.392 43.966 45.100 -1.238 0.000 0.927 47 G HN 0.673 nan 8.290 nan 0.000 0.477 48 Y N 0.968 120.948 120.300 -0.532 0.000 2.516 48 Y HA 0.279 4.829 4.550 -0.000 0.000 0.291 48 Y C 1.905 177.648 175.900 -0.261 0.000 1.131 48 Y CA 0.612 58.510 58.100 -0.337 0.000 1.281 48 Y CB 0.023 38.263 38.460 -0.367 0.000 1.013 48 Y HN 0.340 nan 8.280 nan 0.000 0.554 49 K N 0.486 120.828 120.400 -0.096 0.000 2.447 49 K HA 0.187 4.507 4.320 0.000 0.000 0.281 49 K C 1.171 177.763 176.600 -0.013 0.000 1.031 49 K CA 1.023 57.270 56.287 -0.067 0.000 1.019 49 K CB -0.120 32.336 32.500 -0.073 0.000 0.918 49 K HN 0.523 nan 8.250 nan 0.000 0.476 50 G N 2.385 111.189 108.800 0.006 0.000 2.179 50 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 50 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 50 G C 0.074 175.023 174.900 0.082 0.000 0.977 50 G CA 0.551 45.673 45.100 0.036 0.000 0.641 50 G HN 0.806 nan 8.290 nan 0.000 0.533 51 S N -0.716 115.048 115.700 0.106 0.000 2.686 51 S HA 0.777 5.247 4.470 0.000 0.000 0.270 51 S C 0.771 175.433 174.600 0.104 0.000 1.194 51 S CA -0.029 58.297 58.200 0.211 0.000 0.990 51 S CB 1.813 65.157 63.200 0.240 0.000 1.029 51 S HN 1.714 nan 8.310 nan 0.000 0.560 52 C N -1.630 117.747 119.300 0.129 0.000 2.973 52 C HA 0.826 5.286 4.460 0.000 0.000 0.329 52 C C -0.801 174.189 174.990 -0.000 0.000 1.327 52 C CA -1.303 57.773 59.018 0.098 0.000 1.632 52 C CB -0.293 27.533 27.740 0.143 0.000 2.098 52 C HN 0.722 nan 8.230 nan 0.000 0.469 53 F N 2.131 122.128 119.950 0.077 0.000 2.334 53 F HA 0.326 4.853 4.527 0.000 0.000 0.365 53 F C 1.981 177.802 175.800 0.035 0.000 1.124 53 F CA -0.141 57.877 58.000 0.029 0.000 1.166 53 F CB 0.288 39.308 39.000 0.033 0.000 1.355 53 F HN 0.808 nan 8.300 nan 0.000 0.532 54 H N 2.240 121.360 119.070 0.084 0.000 2.544 54 H HA 0.172 4.728 4.556 0.000 0.000 0.269 54 H C 0.312 175.690 175.328 0.083 0.000 0.970 54 H CA 0.155 56.246 56.048 0.073 0.000 1.219 54 H CB 0.411 30.192 29.762 0.032 0.000 1.421 54 H HN 0.464 nan 8.280 nan 0.000 0.555 55 R N 0.834 121.095 120.500 -0.398 0.000 2.510 55 R HA 0.487 4.827 4.340 0.000 0.000 0.294 55 R C -1.905 174.348 176.300 -0.079 0.000 1.056 55 R CA -0.459 55.505 56.100 -0.227 0.000 0.918 55 R CB 1.189 31.267 30.300 -0.370 0.000 1.187 55 R HN 0.130 nan 8.270 nan 0.000 0.437 56 I N 6.612 127.193 120.570 0.018 0.000 2.468 56 I HA 0.378 4.548 4.170 0.000 0.000 0.285 56 I C -0.573 175.589 176.117 0.074 0.000 1.039 56 I CA -0.680 60.655 61.300 0.058 0.000 1.074 56 I CB 2.134 40.190 38.000 0.093 0.000 1.228 56 I HN 0.518 nan 8.210 nan 0.000 0.436 57 I N 8.151 128.777 120.570 0.094 0.000 2.382 57 I HA 0.333 4.503 4.170 0.000 0.000 0.285 57 I C -2.350 173.862 176.117 0.158 0.000 1.007 57 I CA -2.074 59.314 61.300 0.147 0.000 1.142 57 I CB 1.765 39.920 38.000 0.258 0.000 1.289 57 I HN 0.168 nan 8.210 nan 0.000 0.453 58 P HA 0.034 nan 4.420 nan 0.000 0.265 58 P C 0.923 178.301 177.300 0.130 0.000 1.193 58 P CA 0.606 63.763 63.100 0.094 0.000 0.765 58 P CB 0.587 32.319 31.700 0.054 0.000 0.823 59 G N 1.463 110.341 108.800 0.129 0.000 2.180 59 G HA2 -0.328 3.632 3.960 0.000 0.000 0.263 59 G HA3 -0.328 3.632 3.960 0.000 0.000 0.263 59 G C 0.219 175.291 174.900 0.287 0.000 0.989 59 G CA 0.404 45.602 45.100 0.162 0.000 0.692 59 G HN 0.518 nan 8.290 nan 0.000 0.526 60 F N -0.087 119.906 119.950 0.073 0.000 2.102 60 F HA 0.691 5.218 4.527 -0.000 0.000 0.245 60 F C 0.581 176.419 175.800 0.063 0.000 1.049 60 F CA 1.376 59.423 58.000 0.079 0.000 1.227 60 F CB 0.238 39.282 39.000 0.073 0.000 1.527 60 F HN 0.434 nan 8.300 nan 0.000 0.624 61 M N -0.611 118.880 119.600 -0.182 0.000 2.895 61 M HA 0.468 4.948 4.480 0.000 0.000 0.271 61 M C -1.931 174.336 176.300 -0.056 0.000 1.174 61 M CA -1.067 54.104 55.300 -0.216 0.000 0.816 61 M CB 1.727 34.041 32.600 -0.476 0.000 1.647 61 M HN -0.099 nan 8.290 nan 0.000 0.506 62 C N 1.474 120.804 119.300 0.049 0.000 2.319 62 C HA 0.784 5.244 4.460 0.000 0.000 0.323 62 C C -0.598 174.558 174.990 0.277 0.000 1.277 62 C CA -0.287 58.806 59.018 0.126 0.000 1.517 62 C CB 0.933 28.689 27.740 0.027 0.000 2.206 62 C HN 0.835 nan 8.230 nan 0.000 0.486 63 Q N 2.083 121.987 119.800 0.173 0.000 2.309 63 Q HA 0.711 5.051 4.340 0.000 0.000 0.264 63 Q C -0.107 175.727 176.000 -0.276 0.000 1.008 63 Q CA -0.131 55.650 55.803 -0.037 0.000 0.853 63 Q CB 1.951 30.582 28.738 -0.179 0.000 1.314 63 Q HN 0.953 nan 8.270 nan 0.000 0.448 64 G N -0.104 108.226 108.800 -0.783 0.000 2.815 64 G HA2 0.569 4.529 3.960 0.000 0.000 0.305 64 G HA3 0.569 4.529 3.960 0.000 0.000 0.305 64 G C 0.106 174.501 174.900 -0.842 0.000 1.277 64 G CA -0.178 44.338 45.100 -0.973 0.000 0.795 64 G HN 1.143 nan 8.290 nan 0.000 0.528 65 G N -0.684 107.824 108.800 -0.487 0.000 2.175 65 G HA2 -0.195 3.765 3.960 0.000 0.000 0.244 65 G HA3 -0.195 3.765 3.960 0.000 0.000 0.244 65 G C 0.128 175.174 174.900 0.242 0.000 0.982 65 G CA 0.738 45.921 45.100 0.139 0.000 0.641 65 G HN 0.971 nan 8.290 nan 0.000 0.527 66 D N 0.779 121.171 120.400 -0.013 0.000 2.494 66 D HA 0.447 5.087 4.640 0.000 0.000 0.217 66 D C 1.278 177.401 176.300 -0.295 0.000 1.153 66 D CA -1.004 52.866 54.000 -0.218 0.000 0.954 66 D CB -0.776 39.798 40.800 -0.377 0.000 1.034 66 D HN 0.372 nan 8.370 nan 0.000 0.518 67 F N 0.843 120.681 119.950 -0.186 0.000 2.693 67 F HA 0.215 4.743 4.527 0.000 0.000 0.303 67 F C 1.551 177.079 175.800 -0.453 0.000 1.097 67 F CA 0.052 57.883 58.000 -0.281 0.000 1.330 67 F CB -0.295 38.702 39.000 -0.006 0.000 1.067 67 F HN 0.130 nan 8.300 nan 0.000 0.565 68 T N -3.149 110.968 114.554 -0.727 0.000 3.038 68 T HA 0.265 4.615 4.350 0.000 0.000 0.244 68 T C 1.726 176.195 174.700 -0.386 0.000 1.016 68 T CA -0.009 61.795 62.100 -0.492 0.000 1.098 68 T CB 0.027 68.593 68.868 -0.503 0.000 0.954 68 T HN 0.228 nan 8.240 nan 0.000 0.469 69 R N -0.161 120.077 120.500 -0.436 0.000 2.469 69 R HA 0.208 4.548 4.340 0.000 0.000 0.250 69 R C 0.023 176.225 176.300 -0.164 0.000 0.909 69 R CA 0.175 56.136 56.100 -0.231 0.000 1.050 69 R CB 0.102 30.295 30.300 -0.178 0.000 1.256 69 R HN 0.523 nan 8.270 nan 0.000 0.550 70 H N 0.707 119.693 119.070 -0.139 0.000 2.958 70 H HA -0.139 4.417 4.556 -0.000 0.000 0.274 70 H C -0.001 175.221 175.328 -0.177 0.000 1.184 70 H CA 1.400 57.375 56.048 -0.121 0.000 1.143 70 H CB -1.653 28.085 29.762 -0.041 0.000 1.297 70 H HN 0.449 nan 8.280 nan 0.000 0.356 71 N N -1.802 116.748 118.700 -0.250 0.000 2.039 71 N HA 0.245 4.985 4.740 0.000 0.000 0.228 71 N C 1.369 176.641 175.510 -0.397 0.000 1.369 71 N CA 0.868 53.787 53.050 -0.219 0.000 0.806 71 N CB 0.634 39.086 38.487 -0.057 0.000 1.190 71 N HN 0.357 nan 8.380 nan 0.000 0.506 72 G N 0.041 108.398 108.800 -0.738 0.000 2.213 72 G HA2 -0.338 3.622 3.960 0.000 0.000 0.226 72 G HA3 -0.338 3.622 3.960 0.000 0.000 0.226 72 G C 0.954 175.750 174.900 -0.174 0.000 0.992 72 G CA 0.770 45.612 45.100 -0.429 0.000 0.632 72 G HN 0.736 nan 8.290 nan 0.000 0.511 73 T N -1.259 113.193 114.554 -0.170 0.000 3.081 73 T HA 0.546 4.896 4.350 0.000 0.000 0.250 73 T C 1.502 176.120 174.700 -0.137 0.000 1.100 73 T CA 1.339 63.373 62.100 -0.110 0.000 1.038 73 T CB 0.814 69.631 68.868 -0.085 0.000 0.962 73 T HN 1.298 nan 8.240 nan 0.000 0.516 74 G N 0.080 108.757 108.800 -0.205 0.000 3.039 74 G HA2 0.643 4.603 3.960 0.000 0.000 0.159 74 G HA3 0.643 4.603 3.960 0.000 0.000 0.159 74 G C 0.237 174.967 174.900 -0.283 0.000 1.284 74 G CA -0.452 44.500 45.100 -0.248 0.000 0.996 74 G HN 1.113 nan 8.290 nan 0.000 0.592 75 G N -1.296 107.234 108.800 -0.451 0.000 2.629 75 G HA2 0.458 4.418 3.960 0.000 0.000 0.686 75 G HA3 0.458 4.418 3.960 0.000 0.000 0.686 75 G C -0.624 174.036 174.900 -0.400 0.000 1.232 75 G CA 0.182 44.965 45.100 -0.528 0.000 0.803 75 G HN 1.457 nan 8.290 nan 0.000 0.638 76 K N -1.143 119.051 120.400 -0.344 0.000 2.562 76 K HA 0.774 5.094 4.320 0.000 0.000 0.267 76 K C 0.080 176.763 176.600 0.139 0.000 0.938 76 K CA -0.188 56.033 56.287 -0.109 0.000 0.840 76 K CB 1.457 33.810 32.500 -0.244 0.000 1.390 76 K HN 1.655 nan 8.250 nan 0.000 0.428 77 S N 1.790 117.601 115.700 0.184 0.000 2.652 77 S HA 0.277 4.747 4.470 0.000 0.000 0.270 77 S C 1.429 176.079 174.600 0.084 0.000 1.243 77 S CA -0.671 57.664 58.200 0.226 0.000 0.999 77 S CB 0.282 63.745 63.200 0.438 0.000 0.973 77 S HN 0.817 nan 8.310 nan 0.000 0.544 78 I N -2.110 118.342 120.570 -0.197 0.000 3.334 78 I HA 0.060 4.230 4.170 0.000 0.000 0.282 78 I C 0.570 176.472 176.117 -0.357 0.000 1.313 78 I CA 0.678 61.812 61.300 -0.278 0.000 1.396 78 I CB -0.626 37.054 38.000 -0.534 0.000 1.054 78 I HN 0.569 nan 8.210 nan 0.000 0.495 79 Y N 2.142 122.450 120.300 0.014 0.000 2.466 79 Y HA 0.401 4.951 4.550 -0.000 0.000 0.272 79 Y C 2.023 177.942 175.900 0.031 0.000 1.169 79 Y CA 0.107 58.198 58.100 -0.015 0.000 1.285 79 Y CB 0.045 38.459 38.460 -0.077 0.000 1.078 79 Y HN 0.396 nan 8.280 nan 0.000 0.523 80 G N 0.412 109.295 108.800 0.138 0.000 2.175 80 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 80 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 80 G C -0.012 174.943 174.900 0.092 0.000 0.982 80 G CA 0.250 45.406 45.100 0.092 0.000 0.641 80 G HN 0.484 nan 8.290 nan 0.000 0.527 81 E N -1.264 119.024 120.200 0.148 0.000 2.392 81 E HA 0.518 4.868 4.350 0.000 0.000 0.281 81 E C -0.976 175.757 176.600 0.221 0.000 1.088 81 E CA -1.341 55.139 56.400 0.135 0.000 0.850 81 E CB 0.555 30.320 29.700 0.108 0.000 1.267 81 E HN -0.036 nan 8.360 nan 0.000 0.438 82 K N 1.205 121.702 120.400 0.162 0.000 2.355 82 K HA 0.299 4.620 4.320 0.000 0.000 0.270 82 K C -0.140 176.599 176.600 0.232 0.000 1.003 82 K CA 0.091 56.480 56.287 0.169 0.000 0.957 82 K CB -0.031 32.495 32.500 0.045 0.000 0.939 82 K HN 0.462 nan 8.250 nan 0.000 0.482 83 F N -0.877 119.114 119.950 0.067 0.000 2.598 83 F HA 0.389 4.916 4.527 -0.000 0.000 0.327 83 F C 0.471 176.264 175.800 -0.011 0.000 1.057 83 F CA -1.457 56.548 58.000 0.010 0.000 0.957 83 F CB 0.409 39.391 39.000 -0.031 0.000 1.278 83 F HN 0.424 nan 8.300 nan 0.000 0.484 84 E N 0.272 120.520 120.200 0.080 0.000 2.408 84 E HA 0.037 4.387 4.350 0.000 0.000 0.259 84 E C -1.032 175.518 176.600 -0.083 0.000 1.110 84 E CA -0.336 56.050 56.400 -0.023 0.000 0.929 84 E CB 0.288 29.992 29.700 0.006 0.000 0.971 84 E HN 0.577 nan 8.360 nan 0.000 0.438 85 D N 2.003 122.327 120.400 -0.128 0.000 2.363 85 D HA -0.031 4.609 4.640 0.000 0.000 0.263 85 D C 0.776 176.919 176.300 -0.262 0.000 1.258 85 D CA 0.261 54.117 54.000 -0.240 0.000 0.907 85 D CB 0.910 41.537 40.800 -0.289 0.000 1.107 85 D HN 0.625 nan 8.370 nan 0.000 0.495 86 E N 2.566 122.644 120.200 -0.204 0.000 2.047 86 E HA -0.187 4.163 4.350 0.000 0.000 0.191 86 E C 0.023 176.498 176.600 -0.209 0.000 0.987 86 E CA 0.926 57.247 56.400 -0.132 0.000 0.799 86 E CB 0.333 30.009 29.700 -0.041 0.000 0.752 86 E HN 0.656 nan 8.360 nan 0.000 0.449 87 N N -2.942 115.549 118.700 -0.348 0.000 3.227 87 N HA 0.123 4.863 4.740 0.000 0.000 0.241 87 N C -1.382 173.813 175.510 -0.525 0.000 1.480 87 N CA -0.681 52.162 53.050 -0.346 0.000 0.886 87 N CB 0.072 38.495 38.487 -0.106 0.000 1.406 87 N HN -0.090 nan 8.380 nan 0.000 0.514 88 F N -0.037 119.937 119.950 0.039 0.000 2.881 88 F HA 0.538 5.065 4.527 -0.000 0.000 0.343 88 F C 0.998 176.813 175.800 0.025 0.000 1.233 88 F CA -0.725 57.301 58.000 0.043 0.000 1.262 88 F CB -0.212 38.821 39.000 0.055 0.000 0.980 88 F HN 0.445 nan 8.300 nan 0.000 0.506 89 I N -0.229 120.416 120.570 0.125 0.000 2.252 89 I HA -0.183 3.987 4.170 0.000 0.000 0.245 89 I C 0.926 177.063 176.117 0.032 0.000 1.102 89 I CA 1.068 62.405 61.300 0.063 0.000 1.385 89 I CB -0.066 37.943 38.000 0.015 0.000 1.064 89 I HN -0.012 nan 8.210 nan 0.000 0.414 90 L N 1.312 122.543 121.223 0.012 0.000 2.371 90 L HA 0.231 4.571 4.340 0.000 0.000 0.272 90 L C -0.153 176.694 176.870 -0.039 0.000 1.124 90 L CA -0.125 54.688 54.840 -0.045 0.000 0.816 90 L CB 0.630 42.637 42.059 -0.086 0.000 1.129 90 L HN 0.046 nan 8.230 nan 0.000 0.448 91 K N 0.394 120.761 120.400 -0.056 0.000 2.238 91 K HA 0.426 4.746 4.320 0.000 0.000 0.239 91 K C -0.985 175.565 176.600 -0.083 0.000 0.987 91 K CA -0.890 55.386 56.287 -0.019 0.000 0.857 91 K CB 1.194 33.721 32.500 0.045 0.000 1.154 91 K HN 0.396 nan 8.250 nan 0.000 0.439 92 H N 0.679 119.760 119.070 0.018 0.000 3.014 92 H HA 0.053 4.609 4.556 -0.000 0.000 0.266 92 H C 0.346 175.664 175.328 -0.016 0.000 1.455 92 H CA -0.095 55.947 56.048 -0.009 0.000 1.402 92 H CB -0.005 29.737 29.762 -0.033 0.000 1.626 92 H HN 0.637 nan 8.280 nan 0.000 0.520 93 T N -0.678 113.920 114.554 0.074 0.000 3.040 93 T HA 0.430 4.780 4.350 0.000 0.000 0.250 93 T C 1.078 175.807 174.700 0.050 0.000 1.058 93 T CA 0.126 62.258 62.100 0.053 0.000 0.988 93 T CB 0.631 69.514 68.868 0.025 0.000 0.993 93 T HN 0.646 nan 8.240 nan 0.000 0.519 94 G N 1.305 110.136 108.800 0.052 0.000 2.327 94 G HA2 0.427 4.387 3.960 0.000 0.000 0.291 94 G HA3 0.427 4.387 3.960 0.000 0.000 0.291 94 G C -3.304 171.622 174.900 0.044 0.000 1.290 94 G CA -1.123 44.007 45.100 0.049 0.000 0.857 94 G HN -0.018 nan 8.290 nan 0.000 0.520 95 P HA 0.347 nan 4.420 nan 0.000 0.264 95 P C 1.049 178.363 177.300 0.023 0.000 1.183 95 P CA 2.114 65.235 63.100 0.036 0.000 0.763 95 P CB 0.863 32.583 31.700 0.033 0.000 0.807 96 G N 2.469 111.282 108.800 0.022 0.000 2.232 96 G HA2 -0.195 3.765 3.960 0.000 0.000 0.226 96 G HA3 -0.195 3.765 3.960 0.000 0.000 0.226 96 G C 0.217 175.110 174.900 -0.011 0.000 0.996 96 G CA -0.524 44.582 45.100 0.010 0.000 0.626 96 G HN 0.472 nan 8.290 nan 0.000 0.509 97 I N 1.427 121.983 120.570 -0.023 0.000 2.648 97 I HA 0.323 4.493 4.170 0.000 0.000 0.284 97 I C 0.442 176.431 176.117 -0.213 0.000 1.153 97 I CA -0.180 61.064 61.300 -0.093 0.000 1.426 97 I CB 1.130 39.093 38.000 -0.062 0.000 1.381 97 I HN 0.226 nan 8.210 nan 0.000 0.571 98 L N 7.079 128.057 121.223 -0.409 0.000 2.287 98 L HA 0.481 4.821 4.340 0.000 0.000 0.287 98 L C -0.238 176.085 176.870 -0.912 0.000 1.022 98 L CA 0.462 54.870 54.840 -0.720 0.000 0.814 98 L CB 1.432 42.868 42.059 -1.039 0.000 1.217 98 L HN 0.615 nan 8.230 nan 0.000 0.420 99 S N 4.955 120.192 115.700 -0.772 0.000 2.588 99 S HA 0.705 5.175 4.470 0.000 0.000 0.275 99 S C -0.807 173.711 174.600 -0.137 0.000 1.130 99 S CA -0.861 57.054 58.200 -0.474 0.000 0.855 99 S CB 1.177 63.983 63.200 -0.656 0.000 1.116 99 S HN 0.576 nan 8.310 nan 0.000 0.472 100 M N 3.118 122.906 119.600 0.313 0.000 2.185 100 M HA 0.409 4.889 4.480 0.000 0.000 0.357 100 M C 0.502 177.161 176.300 0.599 0.000 1.260 100 M CA -0.316 55.237 55.300 0.421 0.000 1.124 100 M CB 0.427 33.197 32.600 0.283 0.000 1.600 100 M HN 0.801 nan 8.290 nan 0.000 0.467 101 A N 4.577 127.735 122.820 0.563 0.000 2.351 101 A HA 0.621 4.941 4.320 0.000 0.000 0.257 101 A C 0.164 177.976 177.584 0.379 0.000 1.087 101 A CA -0.307 52.027 52.037 0.496 0.000 0.798 101 A CB 0.257 19.450 19.000 0.320 0.000 1.033 101 A HN 0.980 nan 8.150 nan 0.000 0.488 102 N N -1.768 117.142 118.700 0.351 0.000 3.364 102 N HA 0.605 5.345 4.740 0.000 0.000 0.294 102 N C -0.841 174.766 175.510 0.161 0.000 1.562 102 N CA -0.056 53.117 53.050 0.205 0.000 0.862 102 N CB 1.093 39.671 38.487 0.152 0.000 1.691 102 N HN 0.839 nan 8.380 nan 0.000 0.572 103 A N -0.986 121.890 122.820 0.092 0.000 2.959 103 A HA 0.807 5.127 4.320 0.000 0.000 0.280 103 A C 0.548 178.161 177.584 0.048 0.000 0.953 103 A CA 0.170 52.249 52.037 0.070 0.000 1.047 103 A CB -1.118 17.907 19.000 0.042 0.000 1.147 103 A HN 1.753 nan 8.150 nan 0.000 0.489 104 G N 0.003 108.832 108.800 0.048 0.000 2.479 104 G HA2 0.145 4.105 3.960 0.000 0.000 0.686 104 G HA3 0.145 4.105 3.960 0.000 0.000 0.686 104 G C -3.458 171.453 174.900 0.018 0.000 1.295 104 G CA -0.883 44.231 45.100 0.025 0.000 0.922 104 G HN 0.129 nan 8.290 nan 0.000 0.582 105 P HA 0.195 nan 4.420 nan 0.000 0.263 105 P C 0.204 177.519 177.300 0.024 0.000 1.195 105 P CA 0.544 63.672 63.100 0.046 0.000 0.762 105 P CB 0.139 31.869 31.700 0.049 0.000 0.799 106 N N 0.467 119.172 118.700 0.008 0.000 2.758 106 N HA -0.128 4.612 4.740 0.000 0.000 0.248 106 N C -0.154 175.326 175.510 -0.051 0.000 1.076 106 N CA 1.446 54.476 53.050 -0.034 0.000 0.696 106 N CB -1.959 36.525 38.487 -0.005 0.000 0.979 106 N HN 0.571 nan 8.380 nan 0.000 0.550 107 T N -3.644 110.870 114.554 -0.066 0.000 3.355 107 T HA 0.160 4.510 4.350 0.000 0.000 0.276 107 T C 0.158 174.784 174.700 -0.123 0.000 1.003 107 T CA -0.630 61.431 62.100 -0.064 0.000 0.943 107 T CB 0.273 69.133 68.868 -0.014 0.000 1.158 107 T HN 0.030 nan 8.240 nan 0.000 0.513 108 N N 1.503 120.011 118.700 -0.321 0.000 2.468 108 N HA 0.354 5.094 4.740 0.000 0.000 0.265 108 N C 0.811 176.128 175.510 -0.320 0.000 1.199 108 N CA 0.467 53.216 53.050 -0.503 0.000 0.928 108 N CB 1.633 39.348 38.487 -1.287 0.000 1.059 108 N HN 0.620 nan 8.380 nan 0.000 0.467 109 G N 0.562 109.347 108.800 -0.025 0.000 2.667 109 G HA2 0.074 4.034 3.960 0.000 0.000 0.209 109 G HA3 0.074 4.034 3.960 0.000 0.000 0.209 109 G C 0.559 175.631 174.900 0.287 0.000 1.963 109 G CA 0.021 45.210 45.100 0.149 0.000 0.728 109 G HN 0.528 nan 8.290 nan 0.000 0.807 110 S N -0.916 114.947 115.700 0.272 0.000 2.649 110 S HA 0.300 4.770 4.470 0.000 0.000 0.246 110 S C 0.546 175.489 174.600 0.572 0.000 1.057 110 S CA -0.206 58.273 58.200 0.465 0.000 1.051 110 S CB 0.333 63.845 63.200 0.520 0.000 1.018 110 S HN 0.376 nan 8.310 nan 0.000 0.569 111 Q N 1.293 121.298 119.800 0.343 0.000 2.327 111 Q HA 0.561 4.901 4.340 0.000 0.000 0.254 111 Q C -0.898 175.327 176.000 0.375 0.000 0.952 111 Q CA -0.158 55.802 55.803 0.262 0.000 0.884 111 Q CB 0.704 29.528 28.738 0.143 0.000 1.224 111 Q HN 0.636 nan 8.270 nan 0.000 0.422 112 F N -0.066 120.060 119.950 0.294 0.000 2.685 112 F HA 0.769 5.296 4.527 0.000 0.000 0.315 112 F C -1.401 174.579 175.800 0.299 0.000 1.126 112 F CA -1.736 56.443 58.000 0.299 0.000 0.950 112 F CB 1.062 40.264 39.000 0.337 0.000 1.360 112 F HN 0.409 nan 8.300 nan 0.000 0.469 113 F N -0.054 120.063 119.950 0.279 0.000 2.588 113 F HA 0.833 5.360 4.527 -0.000 0.000 0.310 113 F C -1.762 174.155 175.800 0.194 0.000 1.082 113 F CA -1.830 56.256 58.000 0.143 0.000 0.929 113 F CB 1.477 40.428 39.000 -0.083 0.000 1.254 113 F HN 0.465 nan 8.300 nan 0.000 0.455 114 I N 3.145 123.915 120.570 0.332 0.000 2.307 114 I HA 0.314 4.484 4.170 0.000 0.000 0.289 114 I C -0.486 175.720 176.117 0.148 0.000 1.021 114 I CA -0.654 60.757 61.300 0.186 0.000 1.224 114 I CB 0.968 39.131 38.000 0.271 0.000 1.376 114 I HN 0.688 nan 8.210 nan 0.000 0.470 115 C N 3.856 123.213 119.300 0.095 0.000 2.653 115 C HA 0.191 4.651 4.460 0.000 0.000 0.421 115 C C 1.750 176.772 174.990 0.053 0.000 1.334 115 C CA -0.341 58.721 59.018 0.074 0.000 1.885 115 C CB -0.133 27.655 27.740 0.081 0.000 2.645 115 C HN 0.866 nan 8.230 nan 0.000 0.601 116 T N -1.464 113.119 114.554 0.047 0.000 3.174 116 T HA 0.561 4.911 4.350 0.000 0.000 0.269 116 T C 0.013 174.762 174.700 0.081 0.000 1.017 116 T CA 0.347 62.483 62.100 0.059 0.000 0.899 116 T CB 0.021 68.924 68.868 0.058 0.000 1.077 116 T HN 1.125 nan 8.240 nan 0.000 0.552 117 A N 1.090 123.966 122.820 0.094 0.000 2.564 117 A HA 0.663 4.983 4.320 0.000 0.000 0.291 117 A C -1.473 176.168 177.584 0.095 0.000 1.102 117 A CA -1.323 50.783 52.037 0.115 0.000 0.660 117 A CB 0.924 20.032 19.000 0.181 0.000 1.283 117 A HN 0.295 nan 8.150 nan 0.000 0.430 118 K N 1.101 121.560 120.400 0.097 0.000 2.368 118 K HA 0.423 4.743 4.320 0.000 0.000 0.282 118 K C -0.176 176.421 176.600 -0.005 0.000 1.035 118 K CA 0.744 57.071 56.287 0.066 0.000 0.973 118 K CB 0.313 32.867 32.500 0.090 0.000 0.957 118 K HN 0.680 nan 8.250 nan 0.000 0.474 119 T N -0.459 113.964 114.554 -0.218 0.000 3.585 119 T HA 0.204 4.554 4.350 0.000 0.000 0.252 119 T C 0.209 174.450 174.700 -0.764 0.000 1.382 119 T CA -0.769 60.791 62.100 -0.901 0.000 1.584 119 T CB 0.185 68.617 68.868 -0.727 0.000 0.892 119 T HN 0.433 nan 8.240 nan 0.000 0.671 120 E N 0.751 120.780 120.200 -0.285 0.000 2.204 120 E HA -0.070 4.280 4.350 0.000 0.000 0.195 120 E C 1.182 177.804 176.600 0.036 0.000 0.990 120 E CA 1.645 58.034 56.400 -0.019 0.000 0.821 120 E CB -0.407 29.375 29.700 0.137 0.000 0.750 120 E HN 0.992 nan 8.360 nan 0.000 0.477 121 W N 0.102 121.419 121.300 0.029 0.000 2.611 121 W HA 0.053 4.713 4.660 -0.000 0.000 0.251 121 W C 0.956 177.475 176.519 0.001 0.000 1.265 121 W CA 0.230 57.581 57.345 0.010 0.000 1.295 121 W CB -0.390 29.068 29.460 -0.002 0.000 1.129 121 W HN -0.071 nan 8.180 nan 0.000 0.630 122 L N 1.037 122.047 121.223 -0.355 0.000 2.554 122 L HA 0.055 4.395 4.340 0.000 0.000 0.226 122 L C 0.303 177.136 176.870 -0.062 0.000 1.137 122 L CA 0.213 54.894 54.840 -0.265 0.000 0.863 122 L CB -0.808 40.809 42.059 -0.737 0.000 0.985 122 L HN -0.196 nan 8.230 nan 0.000 0.451 123 D N 0.935 121.367 120.400 0.053 0.000 2.425 123 D HA 0.240 4.880 4.640 0.000 0.000 0.247 123 D C 1.248 177.525 176.300 -0.037 0.000 1.147 123 D CA 1.197 55.310 54.000 0.189 0.000 0.879 123 D CB 1.158 42.052 40.800 0.156 0.000 1.179 123 D HN 0.245 nan 8.370 nan 0.000 0.456 124 G N 2.295 110.954 108.800 -0.236 0.000 2.184 124 G HA2 -0.378 3.582 3.960 0.000 0.000 0.264 124 G HA3 -0.378 3.582 3.960 0.000 0.000 0.264 124 G C 1.011 175.259 174.900 -1.087 0.000 0.975 124 G CA 0.685 45.243 45.100 -0.903 0.000 0.642 124 G HN 0.541 nan 8.290 nan 0.000 0.536 125 K N -0.938 119.153 120.400 -0.515 0.000 2.511 125 K HA 0.219 4.539 4.320 0.000 0.000 0.209 125 K C 0.331 176.718 176.600 -0.355 0.000 1.301 125 K CA -0.059 55.994 56.287 -0.389 0.000 0.967 125 K CB 0.662 33.004 32.500 -0.263 0.000 1.109 125 K HN 0.497 nan 8.250 nan 0.000 0.561 126 H N 0.235 119.546 119.070 0.401 0.000 2.600 126 H HA 0.267 4.823 4.556 -0.000 0.000 0.357 126 H C -0.925 174.769 175.328 0.609 0.000 1.106 126 H CA -0.815 55.559 56.048 0.545 0.000 1.193 126 H CB 2.133 32.268 29.762 0.621 0.000 1.594 126 H HN -0.252 nan 8.280 nan 0.000 0.526 127 V N 4.092 124.303 119.914 0.495 0.000 2.427 127 V HA 0.023 4.143 4.120 0.000 0.000 0.268 127 V C 0.598 176.850 176.094 0.263 0.000 1.046 127 V CA -0.449 62.020 62.300 0.282 0.000 0.970 127 V CB 0.875 32.736 31.823 0.064 0.000 1.001 127 V HN 0.421 nan 8.190 nan 0.000 0.476 128 V N 7.059 127.042 119.914 0.114 0.000 2.614 128 V HA 0.231 4.351 4.120 0.000 0.000 0.291 128 V C 0.517 176.709 176.094 0.163 0.000 1.049 128 V CA 0.303 62.586 62.300 -0.029 0.000 1.038 128 V CB 0.754 32.444 31.823 -0.223 0.000 0.980 128 V HN 0.954 nan 8.190 nan 0.000 0.481 129 F N 1.667 121.583 119.950 -0.056 0.000 2.974 129 F HA 0.781 5.308 4.527 0.000 0.000 0.357 129 F C 0.339 176.025 175.800 -0.191 0.000 1.114 129 F CA 0.026 58.019 58.000 -0.013 0.000 1.099 129 F CB 0.080 39.039 39.000 -0.069 0.000 1.205 129 F HN 0.604 nan 8.300 nan 0.000 0.535 130 G N 1.107 109.445 108.800 -0.770 0.000 2.488 130 G HA2 0.527 4.487 3.960 0.000 0.000 0.301 130 G HA3 0.527 4.487 3.960 0.000 0.000 0.301 130 G C -2.159 172.345 174.900 -0.659 0.000 1.339 130 G CA -0.759 43.681 45.100 -1.099 0.000 0.803 130 G HN 0.418 nan 8.290 nan 0.000 0.482 131 K N -1.181 118.902 120.400 -0.529 0.000 2.532 131 K HA 0.725 5.045 4.320 0.000 0.000 0.265 131 K C -1.119 175.436 176.600 -0.077 0.000 0.948 131 K CA -0.918 55.269 56.287 -0.167 0.000 0.842 131 K CB 2.270 34.793 32.500 0.037 0.000 1.392 131 K HN 0.393 nan 8.250 nan 0.000 0.436 132 V N 3.371 123.268 119.914 -0.028 0.000 2.585 132 V HA 0.025 4.145 4.120 0.000 0.000 0.296 132 V C 0.813 176.821 176.094 -0.143 0.000 1.035 132 V CA 0.169 62.383 62.300 -0.143 0.000 1.084 132 V CB 0.799 32.536 31.823 -0.142 0.000 0.953 132 V HN 0.815 nan 8.190 nan 0.000 0.483 133 K N 2.556 122.840 120.400 -0.193 0.000 2.159 133 K HA 0.215 4.535 4.320 0.000 0.000 0.210 133 K C 0.362 176.886 176.600 -0.127 0.000 1.026 133 K CA 0.242 56.456 56.287 -0.122 0.000 0.959 133 K CB 0.241 32.680 32.500 -0.102 0.000 0.890 133 K HN 0.584 nan 8.250 nan 0.000 0.459 134 E N -0.611 119.491 120.200 -0.164 0.000 2.263 134 E HA 0.283 4.633 4.350 0.000 0.000 0.264 134 E C -0.034 176.468 176.600 -0.163 0.000 0.923 134 E CA -0.243 56.079 56.400 -0.130 0.000 0.802 134 E CB 1.791 31.432 29.700 -0.099 0.000 1.228 134 E HN 0.498 nan 8.360 nan 0.000 0.417 135 G N 1.513 110.245 108.800 -0.113 0.000 2.132 135 G HA2 -0.316 3.644 3.960 0.000 0.000 0.228 135 G HA3 -0.316 3.644 3.960 0.000 0.000 0.228 135 G C 0.765 175.608 174.900 -0.095 0.000 1.000 135 G CA 0.645 45.684 45.100 -0.103 0.000 0.693 135 G HN 0.479 nan 8.290 nan 0.000 0.515 136 M N 1.902 121.452 119.600 -0.084 0.000 2.149 136 M HA -0.051 4.429 4.480 0.000 0.000 0.261 136 M C 2.410 178.691 176.300 -0.032 0.000 1.064 136 M CA 2.554 57.820 55.300 -0.057 0.000 1.102 136 M CB -0.470 32.106 32.600 -0.041 0.000 1.369 136 M HN 0.564 nan 8.290 nan 0.000 0.408 137 N N 0.067 118.750 118.700 -0.028 0.000 2.443 137 N HA -0.163 4.577 4.740 0.000 0.000 0.184 137 N C 1.329 176.837 175.510 -0.005 0.000 1.037 137 N CA 1.369 54.411 53.050 -0.013 0.000 0.896 137 N CB -0.435 38.045 38.487 -0.011 0.000 0.959 137 N HN 0.378 nan 8.380 nan 0.000 0.442 138 I N 1.041 121.604 120.570 -0.012 0.000 2.406 138 I HA -0.081 4.089 4.170 0.000 0.000 0.249 138 I C 2.374 178.492 176.117 0.001 0.000 1.122 138 I CA 0.428 61.731 61.300 0.004 0.000 1.431 138 I CB -0.931 37.068 38.000 -0.000 0.000 1.087 138 I HN -0.040 nan 8.210 nan 0.000 0.424 139 V N 1.019 120.921 119.914 -0.019 0.000 2.358 139 V HA -0.214 3.906 4.120 0.000 0.000 0.246 139 V C 2.408 178.501 176.094 -0.002 0.000 1.047 139 V CA 1.479 63.764 62.300 -0.025 0.000 1.035 139 V CB -0.725 31.090 31.823 -0.013 0.000 0.658 139 V HN 0.380 nan 8.190 nan 0.000 0.452 140 E N 0.571 120.773 120.200 0.004 0.000 2.077 140 E HA -0.205 4.145 4.350 0.000 0.000 0.193 140 E C 2.347 178.955 176.600 0.014 0.000 0.989 140 E CA 1.378 57.783 56.400 0.009 0.000 0.800 140 E CB -0.387 29.316 29.700 0.004 0.000 0.746 140 E HN 0.595 nan 8.360 nan 0.000 0.452 141 A N 0.919 123.756 122.820 0.029 0.000 1.940 141 A HA -0.218 4.102 4.320 0.000 0.000 0.219 141 A C 2.143 179.815 177.584 0.146 0.000 1.176 141 A CA 1.499 53.573 52.037 0.061 0.000 0.631 141 A CB -0.491 18.567 19.000 0.096 0.000 0.814 141 A HN 0.163 nan 8.150 nan 0.000 0.446 142 M N -0.179 119.511 119.600 0.151 0.000 2.159 142 M HA -0.205 4.275 4.480 0.000 0.000 0.263 142 M C 1.939 178.362 176.300 0.205 0.000 1.063 142 M CA 1.918 57.347 55.300 0.215 0.000 1.110 142 M CB -0.518 32.071 32.600 -0.019 0.000 1.374 142 M HN 0.680 nan 8.290 nan 0.000 0.411 143 E N -0.325 119.922 120.200 0.078 0.000 2.268 143 E HA -0.131 4.219 4.350 0.000 0.000 0.195 143 E C 1.764 178.367 176.600 0.005 0.000 0.995 143 E CA 0.514 56.945 56.400 0.051 0.000 0.836 143 E CB -0.250 29.473 29.700 0.037 0.000 0.763 143 E HN 0.318 nan 8.360 nan 0.000 0.491 144 R N 0.326 120.767 120.500 -0.099 0.000 2.189 144 R HA -0.035 4.305 4.340 0.000 0.000 0.223 144 R C 1.143 177.212 176.300 -0.386 0.000 1.092 144 R CA 0.735 56.671 56.100 -0.273 0.000 0.989 144 R CB -0.527 29.488 30.300 -0.475 0.000 0.876 144 R HN 0.314 nan 8.270 nan 0.000 0.457 145 F N -0.367 119.591 119.950 0.013 0.000 2.797 145 F HA 0.251 4.778 4.527 -0.000 0.000 0.302 145 F C 1.735 177.551 175.800 0.027 0.000 1.130 145 F CA -0.033 57.979 58.000 0.021 0.000 1.387 145 F CB -0.278 38.736 39.000 0.022 0.000 1.107 145 F HN -0.060 nan 8.300 nan 0.000 0.577 146 G N -0.344 108.536 108.800 0.133 0.000 2.537 146 G HA2 0.534 4.494 3.960 0.000 0.000 0.297 146 G HA3 0.534 4.494 3.960 0.000 0.000 0.297 146 G C -0.635 174.307 174.900 0.069 0.000 1.310 146 G CA -0.089 45.073 45.100 0.103 0.000 1.027 146 G HN 0.196 nan 8.290 nan 0.000 0.505 147 S N -2.235 113.504 115.700 0.064 0.000 2.588 147 S HA 0.375 4.845 4.470 0.000 0.000 0.269 147 S C 0.795 175.426 174.600 0.052 0.000 1.157 147 S CA -0.657 57.573 58.200 0.049 0.000 0.824 147 S CB 1.955 65.184 63.200 0.048 0.000 1.126 147 S HN 0.657 nan 8.310 nan 0.000 0.464 148 R N 1.283 121.806 120.500 0.038 0.000 2.133 148 R HA -0.191 4.149 4.340 0.000 0.000 0.247 148 R C 1.544 177.866 176.300 0.036 0.000 1.151 148 R CA 2.323 58.443 56.100 0.033 0.000 0.971 148 R CB -0.550 29.758 30.300 0.014 0.000 0.866 148 R HN 0.840 nan 8.270 nan 0.000 0.447 149 N N -1.135 117.587 118.700 0.037 0.000 2.353 149 N HA 0.000 4.740 4.740 0.000 0.000 0.185 149 N C 1.028 176.568 175.510 0.051 0.000 1.098 149 N CA 1.222 54.296 53.050 0.039 0.000 0.872 149 N CB 0.716 39.222 38.487 0.033 0.000 0.970 149 N HN 0.351 nan 8.380 nan 0.000 0.467 150 G N 0.335 109.170 108.800 0.058 0.000 2.213 150 G HA2 -0.291 3.669 3.960 0.000 0.000 0.226 150 G HA3 -0.291 3.669 3.960 0.000 0.000 0.226 150 G C -0.103 174.832 174.900 0.058 0.000 0.992 150 G CA 0.146 45.279 45.100 0.056 0.000 0.632 150 G HN 0.610 nan 8.290 nan 0.000 0.511 151 K N 2.063 122.501 120.400 0.063 0.000 2.448 151 K HA 0.385 4.705 4.320 0.000 0.000 0.278 151 K C 0.939 177.590 176.600 0.085 0.000 1.009 151 K CA 0.799 57.130 56.287 0.073 0.000 0.995 151 K CB 0.147 32.686 32.500 0.064 0.000 0.917 151 K HN 0.417 nan 8.250 nan 0.000 0.481 152 T N -0.108 114.505 114.554 0.099 0.000 2.934 152 T HA 0.171 4.521 4.350 0.000 0.000 0.283 152 T C 1.000 175.775 174.700 0.126 0.000 1.005 152 T CA -0.467 61.709 62.100 0.127 0.000 1.041 152 T CB 1.557 70.504 68.868 0.132 0.000 1.042 152 T HN 0.555 nan 8.240 nan 0.000 0.505 153 S N -0.061 115.744 115.700 0.176 0.000 2.535 153 S HA 0.331 4.801 4.470 0.000 0.000 0.214 153 S C 0.385 175.074 174.600 0.149 0.000 0.980 153 S CA -0.417 57.879 58.200 0.159 0.000 0.907 153 S CB -0.269 63.034 63.200 0.172 0.000 0.790 153 S HN 0.738 nan 8.310 nan 0.000 0.510 154 K N 0.426 120.898 120.400 0.120 0.000 2.548 154 K HA 0.365 4.685 4.320 0.000 0.000 0.282 154 K C -1.559 175.018 176.600 -0.039 0.000 1.006 154 K CA -0.793 55.503 56.287 0.015 0.000 0.892 154 K CB 1.623 34.079 32.500 -0.074 0.000 1.499 154 K HN -0.054 nan 8.250 nan 0.000 0.433 155 K N 1.946 122.312 120.400 -0.056 0.000 2.338 155 K HA 0.249 4.569 4.320 0.000 0.000 0.290 155 K C -0.366 176.188 176.600 -0.075 0.000 1.069 155 K CA -0.266 56.001 56.287 -0.034 0.000 0.941 155 K CB 0.203 32.688 32.500 -0.024 0.000 1.023 155 K HN 0.235 nan 8.250 nan 0.000 0.477 156 I N 4.247 124.805 120.570 -0.020 0.000 2.307 156 I HA 0.111 4.281 4.170 0.000 0.000 0.289 156 I C 0.620 176.814 176.117 0.129 0.000 1.021 156 I CA -0.251 61.045 61.300 -0.007 0.000 1.224 156 I CB 0.447 38.457 38.000 0.017 0.000 1.376 156 I HN 0.608 nan 8.210 nan 0.000 0.470 157 T N 3.916 118.528 114.554 0.097 0.000 2.916 157 T HA 0.692 5.042 4.350 0.000 0.000 0.292 157 T C -0.075 174.705 174.700 0.135 0.000 1.055 157 T CA -0.763 61.408 62.100 0.119 0.000 1.009 157 T CB 2.154 71.053 68.868 0.051 0.000 1.118 157 T HN 0.249 nan 8.240 nan 0.000 0.497 158 I N 2.305 122.924 120.570 0.082 0.000 2.281 158 I HA 0.344 4.514 4.170 0.000 0.000 0.293 158 I C 1.444 177.573 176.117 0.021 0.000 1.085 158 I CA -0.674 60.633 61.300 0.012 0.000 1.257 158 I CB 0.814 38.663 38.000 -0.251 0.000 1.430 158 I HN 0.976 nan 8.210 nan 0.000 0.489 159 A N 4.260 127.122 122.820 0.070 0.000 2.067 159 A HA 0.006 4.326 4.320 0.000 0.000 0.217 159 A C 0.613 178.242 177.584 0.074 0.000 1.156 159 A CA 1.089 53.164 52.037 0.063 0.000 0.683 159 A CB -0.038 19.004 19.000 0.070 0.000 0.808 159 A HN 0.664 nan 8.150 nan 0.000 0.455 160 D N -2.888 117.579 120.400 0.113 0.000 2.653 160 D HA 0.489 5.129 4.640 0.000 0.000 0.258 160 D C -1.553 174.827 176.300 0.134 0.000 1.252 160 D CA 0.205 54.285 54.000 0.133 0.000 0.777 160 D CB 1.735 42.670 40.800 0.224 0.000 1.339 160 D HN 0.474 nan 8.370 nan 0.000 0.422 161 C N 0.388 119.655 119.300 -0.054 0.000 3.241 161 C HA 1.079 5.539 4.460 0.000 0.000 0.348 161 C C 0.064 174.637 174.990 -0.695 0.000 1.180 161 C CA -0.115 58.673 59.018 -0.382 0.000 1.273 161 C CB 1.098 28.809 27.740 -0.049 0.000 1.620 161 C HN 0.801 nan 8.230 nan 0.000 0.510 162 G N 0.642 108.660 108.800 -1.304 0.000 2.490 162 G HA2 0.580 4.540 3.960 0.000 0.000 0.308 162 G HA3 0.580 4.540 3.960 0.000 0.000 0.308 162 G C -2.321 172.344 174.900 -0.392 0.000 1.286 162 G CA -0.433 44.303 45.100 -0.607 0.000 0.825 162 G HN 1.077 nan 8.290 nan 0.000 0.479 163 Q N -0.093 119.675 119.800 -0.053 0.000 2.293 163 Q HA 0.650 4.990 4.340 0.000 0.000 0.261 163 Q C -0.813 175.305 176.000 0.196 0.000 0.960 163 Q CA -0.616 55.224 55.803 0.061 0.000 0.882 163 Q CB 1.420 30.171 28.738 0.021 0.000 1.275 163 Q HN 0.440 nan 8.270 nan 0.000 0.445 164 L N 4.126 125.481 121.223 0.219 0.000 2.292 164 L HA 0.308 4.648 4.340 0.000 0.000 0.284 164 L C 0.302 177.227 176.870 0.091 0.000 1.065 164 L CA -0.044 54.900 54.840 0.174 0.000 0.806 164 L CB 0.948 43.096 42.059 0.148 0.000 1.175 164 L HN 0.960 nan 8.230 nan 0.000 0.431 165 E N 0.000 120.240 120.200 0.066 0.000 2.725 165 E HA 0.000 4.350 4.350 0.000 0.000 0.291 165 E CA 0.000 56.425 56.400 0.041 0.000 0.976 165 E CB 0.000 29.717 29.700 0.029 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440