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 3k3c_1_A DATA FIRST_RESID -1 DATA SEQUENCE GAMAAEMDWD KTVGAAEDVR RIFEHIPAIL VGLEGPDHRF VAVNAAYRGF DATA SEQUENCE SPLLDTVGQP AREVYPELEG QQIYEMLDRV YQTGEPQSGS EWRLQTDYDG DATA SEQUENCE SGVEERYFDF VVTPRRRADG SIEGVQLIVD DVTSRVRARQ AAEARVEELS DATA SEQUENCE ER 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 -1 G C 0.000 174.897 174.900 -0.004 0.000 0.946 -1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 0 A N 0.599 123.417 122.820 -0.003 0.000 2.448 0 A HA 0.593 4.912 4.320 -0.001 0.000 0.239 0 A C 0.991 178.573 177.584 -0.004 0.000 1.080 0 A CA 0.098 52.133 52.037 -0.003 0.000 0.779 0 A CB -0.014 18.985 19.000 -0.002 0.000 1.026 0 A HN 0.759 nan 8.150 nan 0.000 0.499 1 M N 1.341 120.938 119.600 -0.004 0.000 2.249 1 M HA 0.231 4.711 4.480 -0.001 0.000 0.340 1 M C 0.870 177.167 176.300 -0.005 0.000 1.166 1 M CA 0.152 55.449 55.300 -0.005 0.000 1.115 1 M CB 0.343 32.941 32.600 -0.004 0.000 1.606 1 M HN 0.808 nan 8.290 nan 0.000 0.448 2 A N 2.711 125.525 122.820 -0.009 0.000 2.498 2 A HA 0.525 4.844 4.320 -0.001 0.000 0.239 2 A C 0.397 177.978 177.584 -0.005 0.000 1.068 2 A CA -0.214 51.816 52.037 -0.010 0.000 0.766 2 A CB 0.043 19.032 19.000 -0.019 0.000 1.003 2 A HN 0.937 nan 8.150 nan 0.000 0.497 3 A N 1.835 124.655 122.820 -0.001 0.000 2.292 3 A HA 0.475 4.794 4.320 -0.001 0.000 0.265 3 A C 0.691 178.281 177.584 0.010 0.000 1.133 3 A CA 0.083 52.124 52.037 0.007 0.000 0.807 3 A CB -0.155 18.852 19.000 0.011 0.000 1.102 3 A HN 1.020 nan 8.150 nan 0.000 0.502 4 E N 0.402 120.618 120.200 0.027 0.000 2.467 4 E HA 0.063 4.413 4.350 -0.001 0.000 0.264 4 E C 0.180 176.802 176.600 0.037 0.000 1.020 4 E CA -0.140 56.288 56.400 0.047 0.000 0.945 4 E CB 0.125 29.871 29.700 0.076 0.000 0.942 4 E HN 0.621 nan 8.360 nan 0.000 0.449 5 M N 2.829 122.438 119.600 0.016 0.000 2.251 5 M HA -0.066 4.413 4.480 -0.001 0.000 0.343 5 M C -0.188 176.128 176.300 0.027 0.000 1.245 5 M CA 0.341 55.591 55.300 -0.084 0.000 1.061 5 M CB 0.506 32.900 32.600 -0.344 0.000 1.723 5 M HN 0.573 nan 8.290 nan 0.000 0.449 6 D N 4.789 125.189 120.400 -0.000 0.000 2.411 6 D HA 0.050 4.689 4.640 -0.001 0.000 0.225 6 D C 0.060 176.406 176.300 0.076 0.000 1.156 6 D CA -0.047 54.001 54.000 0.080 0.000 0.874 6 D CB 0.246 41.071 40.800 0.043 0.000 1.034 6 D HN 0.708 nan 8.370 nan 0.000 0.502 7 W N 2.442 123.743 121.300 0.002 0.000 2.358 7 W HA -0.104 4.556 4.660 -0.000 0.000 0.303 7 W C 1.846 178.368 176.519 0.005 0.000 1.208 7 W CA 0.482 57.828 57.345 0.002 0.000 1.274 7 W CB -0.093 29.366 29.460 -0.001 0.000 1.138 7 W HN 0.403 nan 8.180 nan 0.000 0.515 8 D N -0.201 120.337 120.400 0.230 0.000 2.149 8 D HA -0.157 4.482 4.640 -0.001 0.000 0.198 8 D C 1.849 178.199 176.300 0.083 0.000 0.990 8 D CA 1.497 55.578 54.000 0.135 0.000 0.839 8 D CB -0.286 40.574 40.800 0.098 0.000 0.948 8 D HN 0.190 nan 8.370 nan 0.000 0.460 9 K N -0.625 119.810 120.400 0.059 0.000 2.186 9 K HA 0.048 4.368 4.320 -0.001 0.000 0.202 9 K C 1.923 178.523 176.600 -0.001 0.000 1.052 9 K CA 0.825 57.127 56.287 0.025 0.000 0.965 9 K CB 0.235 32.744 32.500 0.015 0.000 0.746 9 K HN 0.029 nan 8.250 nan 0.000 0.457 10 T N 0.258 114.793 114.554 -0.031 0.000 2.976 10 T HA 0.002 4.351 4.350 -0.001 0.000 0.257 10 T C 1.869 176.522 174.700 -0.077 0.000 1.051 10 T CA 0.699 62.748 62.100 -0.085 0.000 1.141 10 T CB 0.314 69.074 68.868 -0.179 0.000 0.881 10 T HN -0.087 nan 8.240 nan 0.000 0.461 11 V N -0.333 119.556 119.914 -0.042 0.000 2.806 11 V HA 0.567 4.686 4.120 -0.001 0.000 0.239 11 V C 1.089 177.225 176.094 0.070 0.000 1.113 11 V CA 0.760 63.066 62.300 0.009 0.000 1.137 11 V CB 0.145 32.005 31.823 0.063 0.000 0.865 11 V HN 0.634 nan 8.190 nan 0.000 0.482 12 G N -0.391 108.467 108.800 0.098 0.000 2.317 12 G HA2 0.449 4.408 3.960 -0.001 0.000 0.445 12 G HA3 0.449 4.408 3.960 -0.001 0.000 0.445 12 G C -0.615 174.354 174.900 0.115 0.000 1.486 12 G CA -0.412 44.744 45.100 0.094 0.000 0.991 12 G HN 0.707 nan 8.290 nan 0.000 0.660 13 A N 0.309 123.181 122.820 0.087 0.000 2.483 13 A HA 0.738 5.057 4.320 -0.001 0.000 0.238 13 A C 1.833 179.461 177.584 0.072 0.000 1.070 13 A CA 1.125 53.208 52.037 0.076 0.000 0.770 13 A CB 0.488 19.522 19.000 0.056 0.000 1.008 13 A HN 2.500 nan 8.150 nan 0.000 0.497 14 A N 1.136 123.987 122.820 0.052 0.000 1.883 14 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 14 A C 1.836 179.436 177.584 0.027 0.000 1.186 14 A CA 1.833 53.886 52.037 0.027 0.000 0.624 14 A CB -0.477 18.512 19.000 -0.018 0.000 0.822 14 A HN 0.828 nan 8.150 nan 0.000 0.444 15 E N 0.418 120.635 120.200 0.029 0.000 2.077 15 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 15 E C 1.568 178.202 176.600 0.057 0.000 0.989 15 E CA 1.346 57.767 56.400 0.036 0.000 0.800 15 E CB -0.484 29.235 29.700 0.032 0.000 0.746 15 E HN 0.580 nan 8.360 nan 0.000 0.452 16 D N 0.486 120.923 120.400 0.062 0.000 2.097 16 D HA -0.116 4.523 4.640 -0.001 0.000 0.195 16 D C 2.166 178.523 176.300 0.096 0.000 0.989 16 D CA 0.806 54.852 54.000 0.076 0.000 0.827 16 D CB -0.322 40.519 40.800 0.069 0.000 0.966 16 D HN -0.000 nan 8.370 nan 0.000 0.456 17 V N 0.831 120.801 119.914 0.093 0.000 2.407 17 V HA -0.228 3.891 4.120 -0.001 0.000 0.248 17 V C 2.536 178.712 176.094 0.136 0.000 1.055 17 V CA 1.655 64.024 62.300 0.116 0.000 1.049 17 V CB -0.443 31.446 31.823 0.110 0.000 0.662 17 V HN 0.136 nan 8.190 nan 0.000 0.455 18 R N -0.032 120.524 120.500 0.094 0.000 2.081 18 R HA -0.144 4.195 4.340 -0.001 0.000 0.235 18 R C 2.536 178.942 176.300 0.176 0.000 1.131 18 R CA 1.496 57.657 56.100 0.102 0.000 0.960 18 R CB -0.178 30.146 30.300 0.039 0.000 0.856 18 R HN 0.419 nan 8.270 nan 0.000 0.436 19 R N -0.074 120.517 120.500 0.152 0.000 2.081 19 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 19 R C 2.171 178.613 176.300 0.237 0.000 1.131 19 R CA 1.400 57.613 56.100 0.189 0.000 0.960 19 R CB -0.329 30.072 30.300 0.168 0.000 0.856 19 R HN 0.185 nan 8.270 nan 0.000 0.436 20 I N 0.280 120.971 120.570 0.202 0.000 2.142 20 I HA -0.265 3.904 4.170 -0.001 0.000 0.240 20 I C 2.133 178.370 176.117 0.199 0.000 1.078 20 I CA 1.052 62.467 61.300 0.192 0.000 1.343 20 I CB -1.039 37.055 38.000 0.157 0.000 1.046 20 I HN 0.044 nan 8.210 nan 0.000 0.405 21 F N 2.028 122.017 119.950 0.065 0.000 2.091 21 F HA -0.318 4.209 4.527 -0.001 0.000 0.299 21 F C 2.589 178.397 175.800 0.013 0.000 1.103 21 F CA 2.242 60.270 58.000 0.046 0.000 1.228 21 F CB -0.329 38.696 39.000 0.041 0.000 0.984 21 F HN 0.173 nan 8.300 nan 0.000 0.477 22 E N -0.499 119.763 120.200 0.104 0.000 2.171 22 E HA -0.254 4.095 4.350 -0.001 0.000 0.197 22 E C 1.536 177.906 176.600 -0.384 0.000 0.997 22 E CA 2.003 58.304 56.400 -0.165 0.000 0.810 22 E CB -0.495 29.081 29.700 -0.206 0.000 0.738 22 E HN 0.592 nan 8.360 nan 0.000 0.467 23 H N -0.743 118.327 119.070 0.001 0.000 2.672 23 H HA 0.180 4.735 4.556 -0.001 0.000 0.277 23 H C 0.008 175.327 175.328 -0.016 0.000 1.074 23 H CA -0.413 55.636 56.048 0.002 0.000 1.173 23 H CB 0.303 30.081 29.762 0.026 0.000 1.558 23 H HN 0.129 nan 8.280 nan 0.000 0.539 24 I N 4.690 125.264 120.570 0.007 0.000 2.668 24 I HA -0.027 4.142 4.170 -0.001 0.000 0.285 24 I C -1.601 174.516 176.117 0.002 0.000 1.168 24 I CA -1.404 59.893 61.300 -0.004 0.000 1.424 24 I CB 0.683 38.642 38.000 -0.067 0.000 1.377 24 I HN -0.036 nan 8.210 nan 0.000 0.560 25 P HA 0.274 nan 4.420 nan 0.000 0.226 25 P C -0.727 176.600 177.300 0.044 0.000 1.783 25 P CA 0.003 63.133 63.100 0.051 0.000 0.980 25 P CB 0.154 31.887 31.700 0.053 0.000 1.967 26 A N 1.758 124.593 122.820 0.025 0.000 2.594 26 A HA 0.486 4.805 4.320 -0.001 0.000 0.296 26 A C -0.754 176.826 177.584 -0.006 0.000 1.056 26 A CA -0.742 51.301 52.037 0.010 0.000 0.693 26 A CB 0.669 19.667 19.000 -0.004 0.000 1.278 26 A HN 0.130 nan 8.150 nan 0.000 0.408 27 I N 1.975 122.540 120.570 -0.008 0.000 2.436 27 I HA 0.234 4.403 4.170 -0.001 0.000 0.289 27 I C -0.598 175.527 176.117 0.013 0.000 1.083 27 I CA 0.494 61.811 61.300 0.027 0.000 1.372 27 I CB 0.121 38.114 38.000 -0.011 0.000 1.408 27 I HN 0.399 nan 8.210 nan 0.000 0.516 28 L N 7.599 128.810 121.223 -0.020 0.000 2.362 28 L HA 0.732 5.071 4.340 -0.001 0.000 0.275 28 L C -0.689 176.222 176.870 0.069 0.000 0.998 28 L CA -0.867 53.962 54.840 -0.018 0.000 0.820 28 L CB 2.242 44.184 42.059 -0.195 0.000 1.270 28 L HN 0.330 nan 8.230 nan 0.000 0.415 29 V N 1.797 121.777 119.914 0.111 0.000 2.733 29 V HA 0.858 4.978 4.120 -0.001 0.000 0.306 29 V C -0.509 175.648 176.094 0.106 0.000 1.084 29 V CA -0.032 62.329 62.300 0.102 0.000 0.905 29 V CB 2.123 33.936 31.823 -0.018 0.000 1.010 29 V HN 0.780 nan 8.190 nan 0.000 0.424 30 G N 6.086 114.958 108.800 0.120 0.000 2.415 30 G HA2 0.731 4.690 3.960 -0.001 0.000 0.327 30 G HA3 0.731 4.690 3.960 -0.001 0.000 0.327 30 G C -1.391 173.509 174.900 0.000 0.000 1.182 30 G CA -0.695 44.434 45.100 0.050 0.000 0.924 30 G HN 0.845 nan 8.290 nan 0.000 0.470 31 L N 0.732 121.936 121.223 -0.032 0.000 2.354 31 L HA 0.717 5.056 4.340 -0.001 0.000 0.264 31 L C -0.526 176.341 176.870 -0.005 0.000 1.008 31 L CA -1.150 53.646 54.840 -0.074 0.000 0.819 31 L CB 2.585 44.570 42.059 -0.124 0.000 1.339 31 L HN 0.760 nan 8.230 nan 0.000 0.420 32 E N 0.420 120.602 120.200 -0.030 0.000 2.293 32 E HA 0.787 5.136 4.350 -0.001 0.000 0.270 32 E C -0.179 176.365 176.600 -0.092 0.000 0.879 32 E CA -0.361 56.033 56.400 -0.010 0.000 0.756 32 E CB 2.023 31.718 29.700 -0.008 0.000 1.208 32 E HN 0.872 nan 8.360 nan 0.000 0.428 33 G N 2.631 111.396 108.800 -0.060 0.000 2.828 33 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.463 33 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.463 33 G C -1.774 172.649 174.900 -0.794 0.000 1.394 33 G CA -0.380 44.595 45.100 -0.207 0.000 0.862 33 G HN 0.571 nan 8.290 nan 0.000 0.540 34 P HA 0.078 nan 4.420 nan 0.000 0.226 34 P C 0.582 177.339 177.300 -0.904 0.000 1.153 34 P CA 1.466 63.946 63.100 -1.033 0.000 0.777 34 P CB 0.159 31.620 31.700 -0.399 0.000 0.794 35 D N -1.155 118.867 120.400 -0.630 0.000 2.340 35 D HA -0.006 4.633 4.640 -0.001 0.000 0.217 35 D C -0.015 176.046 176.300 -0.398 0.000 1.081 35 D CA 0.002 53.728 54.000 -0.457 0.000 0.842 35 D CB -0.452 40.197 40.800 -0.252 0.000 0.934 35 D HN 0.272 nan 8.370 nan 0.000 0.511 36 H N 0.409 119.317 119.070 -0.270 0.000 2.677 36 H HA -0.162 4.393 4.556 -0.001 0.000 0.321 36 H C 0.007 175.169 175.328 -0.276 0.000 1.171 36 H CA 0.544 56.443 56.048 -0.249 0.000 1.139 36 H CB -2.171 27.480 29.762 -0.186 0.000 1.515 36 H HN 0.296 nan 8.280 nan 0.000 0.423 37 R N -0.021 120.389 120.500 -0.150 0.000 2.442 37 R HA 0.175 4.514 4.340 -0.001 0.000 0.291 37 R C 0.428 176.663 176.300 -0.109 0.000 1.069 37 R CA -0.487 55.552 56.100 -0.103 0.000 1.022 37 R CB 0.367 30.635 30.300 -0.053 0.000 0.976 37 R HN -0.016 nan 8.270 nan 0.000 0.443 38 F N 2.331 122.278 119.950 -0.005 0.000 2.602 38 F HA -0.087 4.439 4.527 -0.002 0.000 0.385 38 F C 1.589 177.374 175.800 -0.025 0.000 1.063 38 F CA 0.269 58.254 58.000 -0.024 0.000 1.233 38 F CB 0.543 39.523 39.000 -0.033 0.000 1.067 38 F HN 0.361 nan 8.300 nan 0.000 0.564 39 V N 0.024 120.012 119.914 0.124 0.000 3.497 39 V HA 0.681 4.800 4.120 -0.001 0.000 0.272 39 V C 0.292 176.406 176.094 0.033 0.000 1.474 39 V CA 0.289 62.622 62.300 0.055 0.000 1.025 39 V CB -0.068 31.758 31.823 0.005 0.000 0.820 39 V HN 0.746 nan 8.190 nan 0.000 0.437 40 A N 1.006 123.868 122.820 0.071 0.000 2.488 40 A HA 0.853 5.173 4.320 -0.001 0.000 0.295 40 A C -0.922 176.807 177.584 0.241 0.000 1.045 40 A CA 0.042 52.116 52.037 0.062 0.000 0.703 40 A CB 2.006 20.903 19.000 -0.172 0.000 1.271 40 A HN 1.482 nan 8.150 nan 0.000 0.400 41 V N 0.496 120.593 119.914 0.306 0.000 3.012 41 V HA 0.854 4.974 4.120 -0.001 0.000 0.307 41 V C -0.838 175.431 176.094 0.292 0.000 1.166 41 V CA -0.885 61.554 62.300 0.231 0.000 0.974 41 V CB 1.903 33.704 31.823 -0.037 0.000 1.040 41 V HN 1.221 nan 8.190 nan 0.000 0.428 42 N N 2.846 121.607 118.700 0.102 0.000 2.563 42 N HA 0.708 5.447 4.740 -0.001 0.000 0.288 42 N C 0.954 176.487 175.510 0.039 0.000 1.246 42 N CA -0.254 52.760 53.050 -0.061 0.000 0.946 42 N CB 1.521 39.705 38.487 -0.505 0.000 1.213 42 N HN 0.978 nan 8.380 nan 0.000 0.578 43 A N -0.148 122.645 122.820 -0.044 0.000 1.933 43 A HA 0.048 4.367 4.320 -0.001 0.000 0.218 43 A C 2.131 179.754 177.584 0.064 0.000 1.175 43 A CA 2.253 54.291 52.037 0.001 0.000 0.628 43 A CB -1.457 17.516 19.000 -0.046 0.000 0.814 43 A HN 0.874 nan 8.150 nan 0.000 0.444 44 A N -1.087 121.784 122.820 0.085 0.000 1.883 44 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 44 A C 2.155 179.916 177.584 0.295 0.000 1.186 44 A CA 1.761 53.920 52.037 0.203 0.000 0.624 44 A CB -0.974 18.137 19.000 0.186 0.000 0.822 44 A HN 0.825 nan 8.150 nan 0.000 0.444 45 Y N 0.672 121.044 120.300 0.121 0.000 2.128 45 Y HA -0.244 4.305 4.550 -0.001 0.000 0.284 45 Y C 2.463 178.456 175.900 0.155 0.000 1.154 45 Y CA 2.272 60.454 58.100 0.137 0.000 1.149 45 Y CB -0.280 38.230 38.460 0.082 0.000 0.976 45 Y HN 0.238 nan 8.280 nan 0.000 0.505 46 R N -0.266 120.248 120.500 0.024 0.000 2.148 46 R HA -0.067 4.272 4.340 -0.001 0.000 0.227 46 R C 2.507 178.746 176.300 -0.101 0.000 1.103 46 R CA 0.915 56.957 56.100 -0.097 0.000 0.983 46 R CB -0.722 29.610 30.300 0.054 0.000 0.874 46 R HN 0.548 nan 8.270 nan 0.000 0.451 47 G N 0.148 108.924 108.800 -0.040 0.000 2.403 47 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.216 47 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.216 47 G C 1.097 175.903 174.900 -0.157 0.000 1.154 47 G CA 0.233 45.274 45.100 -0.098 0.000 0.784 47 G HN 0.155 nan 8.290 nan 0.000 0.538 48 F N 0.526 120.414 119.950 -0.103 0.000 2.293 48 F HA 0.241 4.767 4.527 -0.002 0.000 0.297 48 F C 1.757 177.506 175.800 -0.085 0.000 1.089 48 F CA 1.107 59.061 58.000 -0.075 0.000 1.377 48 F CB 0.400 39.376 39.000 -0.040 0.000 1.051 48 F HN 0.096 nan 8.300 nan 0.000 0.511 49 S N 0.246 115.911 115.700 -0.060 0.000 2.216 49 S HA 0.304 4.773 4.470 -0.001 0.000 0.156 49 S C -2.286 172.202 174.600 -0.186 0.000 1.665 49 S CA -1.294 56.862 58.200 -0.074 0.000 1.262 49 S CB 0.295 63.461 63.200 -0.058 0.000 1.207 49 S HN -0.202 nan 8.310 nan 0.000 0.427 50 P HA 0.114 nan 4.420 nan 0.000 0.247 50 P C 1.056 178.330 177.300 -0.042 0.000 1.225 50 P CA 0.119 63.179 63.100 -0.066 0.000 0.768 50 P CB -0.029 31.648 31.700 -0.038 0.000 1.020 51 L N -1.627 119.576 121.223 -0.034 0.000 2.291 51 L HA -0.043 4.297 4.340 -0.001 0.000 0.214 51 L C 1.083 177.905 176.870 -0.080 0.000 1.120 51 L CA 0.216 55.026 54.840 -0.050 0.000 0.799 51 L CB -0.317 41.705 42.059 -0.062 0.000 0.925 51 L HN 0.070 nan 8.230 nan 0.000 0.446 52 L N 0.451 121.633 121.223 -0.068 0.000 2.361 52 L HA 0.068 4.407 4.340 -0.001 0.000 0.278 52 L C 0.451 177.288 176.870 -0.055 0.000 1.113 52 L CA 0.411 55.193 54.840 -0.096 0.000 0.849 52 L CB 0.650 42.654 42.059 -0.091 0.000 1.155 52 L HN -0.054 nan 8.230 nan 0.000 0.452 53 D N 1.697 122.063 120.400 -0.056 0.000 2.142 53 D HA 0.053 4.693 4.640 -0.001 0.000 0.293 53 D C 0.012 176.299 176.300 -0.021 0.000 1.133 53 D CA 0.441 54.424 54.000 -0.029 0.000 1.023 53 D CB 0.336 41.122 40.800 -0.024 0.000 1.111 53 D HN 0.566 nan 8.370 nan 0.000 0.424 54 T N -0.090 114.458 114.554 -0.010 0.000 2.856 54 T HA 0.333 4.682 4.350 -0.001 0.000 0.306 54 T C 0.680 175.383 174.700 0.006 0.000 1.062 54 T CA -0.471 61.630 62.100 0.002 0.000 1.083 54 T CB 0.200 69.072 68.868 0.006 0.000 0.984 54 T HN 0.213 nan 8.240 nan 0.000 0.542 55 V N 2.141 122.069 119.914 0.023 0.000 3.484 55 V HA 0.568 4.687 4.120 -0.001 0.000 0.304 55 V C 1.619 177.755 176.094 0.070 0.000 1.116 55 V CA 0.423 62.760 62.300 0.062 0.000 1.187 55 V CB -0.089 31.777 31.823 0.072 0.000 1.062 55 V HN 1.585 nan 8.190 nan 0.000 0.489 56 G N 0.990 109.859 108.800 0.115 0.000 2.380 56 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.197 56 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.197 56 G C 0.167 175.116 174.900 0.081 0.000 1.001 56 G CA 0.127 45.271 45.100 0.074 0.000 0.668 56 G HN 0.955 nan 8.290 nan 0.000 0.483 57 Q N 1.543 121.424 119.800 0.136 0.000 2.293 57 Q HA 0.440 4.779 4.340 -0.001 0.000 0.251 57 Q C -2.510 173.568 176.000 0.131 0.000 0.930 57 Q CA -1.785 54.087 55.803 0.116 0.000 0.893 57 Q CB 1.146 29.958 28.738 0.124 0.000 1.215 57 Q HN 0.159 nan 8.270 nan 0.000 0.425 58 P HA -0.103 nan 4.420 nan 0.000 0.264 58 P C -0.272 177.036 177.300 0.012 0.000 1.193 58 P CA 0.339 63.416 63.100 -0.037 0.000 0.763 58 P CB 0.673 32.320 31.700 -0.089 0.000 0.810 59 A N 5.464 128.252 122.820 -0.054 0.000 1.948 59 A HA -0.262 4.058 4.320 -0.001 0.000 0.220 59 A C 2.036 179.704 177.584 0.139 0.000 1.177 59 A CA 1.863 53.959 52.037 0.098 0.000 0.636 59 A CB -0.958 18.040 19.000 -0.003 0.000 0.815 59 A HN 0.675 nan 8.150 nan 0.000 0.449 60 R N -0.131 120.225 120.500 -0.240 0.000 2.159 60 R HA -0.129 4.210 4.340 -0.001 0.000 0.237 60 R C 1.483 177.683 176.300 -0.166 0.000 1.131 60 R CA 1.699 57.489 56.100 -0.517 0.000 0.982 60 R CB -0.534 29.285 30.300 -0.801 0.000 0.868 60 R HN 0.616 nan 8.270 nan 0.000 0.453 61 E N 0.790 120.933 120.200 -0.095 0.000 2.285 61 E HA -0.054 4.296 4.350 -0.001 0.000 0.194 61 E C 1.828 178.381 176.600 -0.077 0.000 0.997 61 E CA 0.990 57.349 56.400 -0.068 0.000 0.845 61 E CB 0.285 29.957 29.700 -0.047 0.000 0.782 61 E HN 0.221 nan 8.360 nan 0.000 0.491 62 V N -0.120 119.738 119.914 -0.093 0.000 2.599 62 V HA -0.119 4.001 4.120 -0.001 0.000 0.245 62 V C 0.330 176.109 176.094 -0.525 0.000 1.046 62 V CA 1.064 63.157 62.300 -0.344 0.000 1.065 62 V CB -0.117 31.447 31.823 -0.432 0.000 0.703 62 V HN 0.207 nan 8.190 nan 0.000 0.464 63 Y N 0.420 120.798 120.300 0.131 0.000 2.562 63 Y HA 0.391 4.940 4.550 -0.001 0.000 0.363 63 Y C -1.790 174.197 175.900 0.146 0.000 0.991 63 Y CA -2.621 55.539 58.100 0.101 0.000 1.121 63 Y CB 0.334 38.857 38.460 0.105 0.000 1.159 63 Y HN 0.157 nan 8.280 nan 0.000 0.651 64 P HA -0.135 nan 4.420 nan 0.000 0.220 64 P C 0.666 178.059 177.300 0.155 0.000 1.148 64 P CA 1.336 64.502 63.100 0.110 0.000 0.803 64 P CB 0.600 32.316 31.700 0.028 0.000 0.782 65 E N 0.091 120.368 120.200 0.130 0.000 2.265 65 E HA -0.080 4.269 4.350 -0.001 0.000 0.196 65 E C 1.949 178.619 176.600 0.117 0.000 0.996 65 E CA 0.692 57.149 56.400 0.095 0.000 0.832 65 E CB -0.983 28.750 29.700 0.055 0.000 0.756 65 E HN 0.292 nan 8.360 nan 0.000 0.491 66 L N 0.956 122.285 121.223 0.177 0.000 2.551 66 L HA -0.069 4.270 4.340 -0.001 0.000 0.228 66 L C 1.695 178.645 176.870 0.134 0.000 1.153 66 L CA 0.492 55.383 54.840 0.085 0.000 0.851 66 L CB -0.300 41.712 42.059 -0.078 0.000 0.959 66 L HN 0.088 nan 8.230 nan 0.000 0.451 67 E N 0.693 121.079 120.200 0.310 0.000 2.338 67 E HA -0.115 4.234 4.350 -0.001 0.000 0.197 67 E C 1.983 178.661 176.600 0.130 0.000 1.007 67 E CA 1.088 57.655 56.400 0.278 0.000 0.849 67 E CB 0.014 29.834 29.700 0.199 0.000 0.774 67 E HN 0.517 nan 8.360 nan 0.000 0.506 68 G N 0.326 109.177 108.800 0.086 0.000 3.042 68 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.212 68 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.212 68 G C 0.893 175.803 174.900 0.018 0.000 1.166 68 G CA -0.147 44.980 45.100 0.044 0.000 0.767 68 G HN 0.132 nan 8.290 nan 0.000 0.546 69 Q N -0.685 119.122 119.800 0.012 0.000 2.088 69 Q HA 0.228 4.567 4.340 -0.001 0.000 0.270 69 Q C 0.439 176.419 176.000 -0.033 0.000 0.854 69 Q CA -0.218 55.571 55.803 -0.024 0.000 1.104 69 Q CB 0.615 29.343 28.738 -0.016 0.000 1.251 69 Q HN 0.470 nan 8.270 nan 0.000 0.436 70 Q N -1.028 118.766 119.800 -0.010 0.000 2.311 70 Q HA -0.262 4.078 4.340 -0.001 0.000 0.178 70 Q C 1.147 177.160 176.000 0.023 0.000 0.596 70 Q CA 1.235 57.048 55.803 0.016 0.000 1.377 70 Q CB -1.296 27.437 28.738 -0.008 0.000 1.372 70 Q HN 0.385 nan 8.270 nan 0.000 0.896 71 I N -0.235 120.276 120.570 -0.099 0.000 2.202 71 I HA -0.194 3.975 4.170 -0.001 0.000 0.242 71 I C 1.989 177.877 176.117 -0.381 0.000 1.091 71 I CA 1.956 63.084 61.300 -0.286 0.000 1.368 71 I CB -1.024 36.637 38.000 -0.566 0.000 1.058 71 I HN 0.248 nan 8.210 nan 0.000 0.410 72 Y N 1.397 121.691 120.300 -0.011 0.000 2.337 72 Y HA -0.094 4.455 4.550 -0.001 0.000 0.293 72 Y C 2.509 178.421 175.900 0.021 0.000 1.123 72 Y CA 0.537 58.625 58.100 -0.021 0.000 1.201 72 Y CB -0.746 37.730 38.460 0.026 0.000 1.011 72 Y HN 0.279 nan 8.280 nan 0.000 0.545 73 E N -0.214 120.068 120.200 0.136 0.000 2.058 73 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 73 E C 2.208 178.865 176.600 0.094 0.000 0.997 73 E CA 1.497 57.966 56.400 0.114 0.000 0.801 73 E CB -0.283 29.473 29.700 0.092 0.000 0.746 73 E HN 0.327 nan 8.360 nan 0.000 0.450 74 M N 0.919 120.560 119.600 0.068 0.000 2.067 74 M HA -0.157 4.322 4.480 -0.001 0.000 0.260 74 M C 2.180 178.487 176.300 0.012 0.000 1.069 74 M CA 1.615 56.957 55.300 0.070 0.000 1.117 74 M CB -0.332 32.333 32.600 0.108 0.000 1.334 74 M HN 0.163 nan 8.290 nan 0.000 0.407 75 L N 0.017 121.180 121.223 -0.100 0.000 2.046 75 L HA -0.257 4.082 4.340 -0.001 0.000 0.208 75 L C 2.088 178.970 176.870 0.020 0.000 1.077 75 L CA 1.285 55.986 54.840 -0.231 0.000 0.747 75 L CB -1.039 40.583 42.059 -0.729 0.000 0.896 75 L HN 0.252 nan 8.230 nan 0.000 0.432 76 D N -0.118 120.388 120.400 0.178 0.000 2.104 76 D HA -0.208 4.431 4.640 -0.001 0.000 0.194 76 D C 2.249 178.690 176.300 0.235 0.000 0.994 76 D CA 1.129 55.311 54.000 0.304 0.000 0.830 76 D CB -0.137 40.800 40.800 0.229 0.000 0.959 76 D HN 0.153 nan 8.370 nan 0.000 0.452 77 R N 0.412 121.003 120.500 0.152 0.000 2.096 77 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 77 R C 2.116 178.485 176.300 0.115 0.000 1.127 77 R CA 0.892 57.064 56.100 0.120 0.000 0.968 77 R CB -0.144 30.213 30.300 0.094 0.000 0.861 77 R HN 0.050 nan 8.270 nan 0.000 0.440 78 V N 0.043 120.027 119.914 0.116 0.000 2.343 78 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 78 V C 1.945 178.119 176.094 0.134 0.000 1.051 78 V CA 1.850 64.210 62.300 0.100 0.000 1.036 78 V CB -0.723 31.145 31.823 0.076 0.000 0.654 78 V HN 0.398 nan 8.190 nan 0.000 0.451 79 Y N 0.895 121.248 120.300 0.089 0.000 2.242 79 Y HA -0.242 4.307 4.550 -0.002 0.000 0.291 79 Y C 2.584 178.519 175.900 0.058 0.000 1.137 79 Y CA 1.975 60.133 58.100 0.097 0.000 1.181 79 Y CB -0.062 38.508 38.460 0.182 0.000 0.989 79 Y HN 0.315 nan 8.280 nan 0.000 0.527 80 Q N -1.293 118.577 119.800 0.118 0.000 2.089 80 Q HA -0.080 4.259 4.340 -0.001 0.000 0.195 80 Q C 2.154 178.142 176.000 -0.020 0.000 0.963 80 Q CA 2.000 57.822 55.803 0.032 0.000 0.834 80 Q CB -0.106 28.697 28.738 0.108 0.000 0.906 80 Q HN 0.549 nan 8.270 nan 0.000 0.452 81 T N -4.131 110.430 114.554 0.012 0.000 3.037 81 T HA 0.279 4.629 4.350 -0.001 0.000 0.251 81 T C 1.461 176.156 174.700 -0.008 0.000 1.079 81 T CA 0.524 62.627 62.100 0.004 0.000 1.067 81 T CB 0.622 69.504 68.868 0.024 0.000 0.948 81 T HN 0.433 nan 8.240 nan 0.000 0.496 82 G N 1.436 110.229 108.800 -0.012 0.000 2.184 82 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.264 82 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.264 82 G C -0.212 174.692 174.900 0.007 0.000 0.975 82 G CA 0.205 45.298 45.100 -0.011 0.000 0.642 82 G HN 0.667 nan 8.290 nan 0.000 0.536 83 E N 2.160 122.370 120.200 0.018 0.000 2.180 83 E HA 0.348 4.697 4.350 -0.001 0.000 0.283 83 E C -1.873 174.743 176.600 0.026 0.000 1.061 83 E CA -1.562 54.851 56.400 0.020 0.000 0.861 83 E CB 1.247 30.962 29.700 0.026 0.000 1.056 83 E HN 0.305 nan 8.360 nan 0.000 0.407 84 P HA 0.049 nan 4.420 nan 0.000 0.274 84 P C -0.667 176.640 177.300 0.013 0.000 1.246 84 P CA -0.300 62.809 63.100 0.016 0.000 0.795 84 P CB 0.918 32.621 31.700 0.005 0.000 1.006 85 Q N -0.457 119.348 119.800 0.009 0.000 2.456 85 Q HA 0.560 4.899 4.340 -0.001 0.000 0.284 85 Q C -0.607 175.331 176.000 -0.104 0.000 1.061 85 Q CA -0.548 55.249 55.803 -0.010 0.000 0.799 85 Q CB 2.423 31.192 28.738 0.052 0.000 1.445 85 Q HN 0.665 nan 8.270 nan 0.000 0.411 86 S N -1.232 114.308 115.700 -0.267 0.000 2.651 86 S HA 0.965 5.434 4.470 -0.001 0.000 0.279 86 S C -0.489 173.486 174.600 -1.042 0.000 1.148 86 S CA -0.577 57.238 58.200 -0.642 0.000 0.837 86 S CB 2.310 65.281 63.200 -0.381 0.000 1.138 86 S HN 0.731 nan 8.310 nan 0.000 0.478 87 G N -0.270 107.513 108.800 -1.694 0.000 2.706 87 G HA2 0.596 4.555 3.960 -0.001 0.000 0.297 87 G HA3 0.596 4.555 3.960 -0.001 0.000 0.297 87 G C -1.466 173.055 174.900 -0.632 0.000 1.403 87 G CA -0.591 43.692 45.100 -1.363 0.000 0.954 87 G HN 0.959 nan 8.290 nan 0.000 0.500 88 S N 0.654 116.303 115.700 -0.086 0.000 2.498 88 S HA 0.446 4.915 4.470 -0.001 0.000 0.317 88 S C 0.377 175.128 174.600 0.251 0.000 1.090 88 S CA -0.253 57.973 58.200 0.043 0.000 1.089 88 S CB 0.493 63.713 63.200 0.032 0.000 0.997 88 S HN 0.756 nan 8.310 nan 0.000 0.470 89 E N 1.979 122.323 120.200 0.239 0.000 2.360 89 E HA -0.187 4.162 4.350 -0.001 0.000 0.238 89 E C -1.248 175.660 176.600 0.513 0.000 1.186 89 E CA 0.505 57.107 56.400 0.336 0.000 0.719 89 E CB -1.173 28.654 29.700 0.212 0.000 1.236 89 E HN 0.619 nan 8.360 nan 0.000 0.386 90 W N 1.535 122.978 121.300 0.239 0.000 2.322 90 W HA 0.097 4.756 4.660 -0.001 0.000 0.328 90 W C 1.321 177.918 176.519 0.131 0.000 1.395 90 W CA -0.090 57.388 57.345 0.222 0.000 1.267 90 W CB 0.170 29.837 29.460 0.344 0.000 1.259 90 W HN 0.084 nan 8.180 nan 0.000 0.560 91 R N 4.873 125.421 120.500 0.081 0.000 2.198 91 R HA 0.506 4.845 4.340 -0.001 0.000 0.339 91 R C -1.077 175.178 176.300 -0.075 0.000 1.020 91 R CA -0.316 55.612 56.100 -0.286 0.000 0.864 91 R CB -0.027 29.996 30.300 -0.461 0.000 1.105 91 R HN 0.547 nan 8.270 nan 0.000 0.463 92 L N 3.840 125.091 121.223 0.047 0.000 2.381 92 L HA 0.414 4.753 4.340 -0.001 0.000 0.268 92 L C -0.634 176.357 176.870 0.201 0.000 0.997 92 L CA -0.878 54.064 54.840 0.169 0.000 0.818 92 L CB 2.215 44.463 42.059 0.315 0.000 1.310 92 L HN 0.600 nan 8.230 nan 0.000 0.416 93 Q N 2.491 122.365 119.800 0.124 0.000 2.341 93 Q HA 0.624 4.963 4.340 -0.001 0.000 0.268 93 Q C -1.136 174.888 176.000 0.040 0.000 1.013 93 Q CA -0.150 55.722 55.803 0.115 0.000 0.798 93 Q CB 2.186 30.959 28.738 0.059 0.000 1.253 93 Q HN 0.723 nan 8.270 nan 0.000 0.457 94 T N 1.482 116.005 114.554 -0.051 0.000 2.661 94 T HA 0.184 4.533 4.350 -0.001 0.000 0.305 94 T C -1.935 172.608 174.700 -0.261 0.000 1.441 94 T CA -0.571 61.416 62.100 -0.188 0.000 0.999 94 T CB 1.595 70.318 68.868 -0.243 0.000 1.650 94 T HN 0.633 nan 8.240 nan 0.000 0.489 95 D N 0.589 120.895 120.400 -0.156 0.000 2.317 95 D HA 0.370 5.009 4.640 -0.001 0.000 0.234 95 D C -0.068 176.213 176.300 -0.032 0.000 1.112 95 D CA -0.066 53.915 54.000 -0.031 0.000 0.840 95 D CB 0.594 41.404 40.800 0.017 0.000 1.078 95 D HN 0.524 nan 8.370 nan 0.000 0.486 96 Y N 1.345 121.770 120.300 0.207 0.000 2.479 96 Y HA 0.068 4.617 4.550 -0.001 0.000 0.283 96 Y C 1.432 177.426 175.900 0.157 0.000 1.109 96 Y CA 0.291 58.539 58.100 0.246 0.000 1.239 96 Y CB 0.510 39.090 38.460 0.200 0.000 1.108 96 Y HN 0.375 nan 8.280 nan 0.000 0.548 97 D N -2.552 117.999 120.400 0.251 0.000 2.539 97 D HA 0.241 4.880 4.640 -0.001 0.000 0.232 97 D C 1.526 177.872 176.300 0.078 0.000 1.256 97 D CA 0.470 54.550 54.000 0.133 0.000 0.810 97 D CB 0.348 41.214 40.800 0.110 0.000 1.090 97 D HN 0.221 nan 8.370 nan 0.000 0.519 98 G N 0.649 109.494 108.800 0.075 0.000 2.176 98 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.253 98 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.253 98 G C 1.109 176.036 174.900 0.045 0.000 0.979 98 G CA 0.692 45.818 45.100 0.043 0.000 0.641 98 G HN 0.794 nan 8.290 nan 0.000 0.530 99 S N -0.215 115.524 115.700 0.064 0.000 2.593 99 S HA 0.528 4.998 4.470 -0.001 0.000 0.217 99 S C 1.388 176.024 174.600 0.060 0.000 0.966 99 S CA 1.056 59.290 58.200 0.057 0.000 0.914 99 S CB 0.583 63.820 63.200 0.061 0.000 0.776 99 S HN 2.456 nan 8.310 nan 0.000 0.523 100 G N 0.153 108.994 108.800 0.068 0.000 2.459 100 G HA2 0.084 4.043 3.960 -0.001 0.000 0.685 100 G HA3 0.084 4.043 3.960 -0.001 0.000 0.685 100 G C -0.875 174.075 174.900 0.084 0.000 1.303 100 G CA -0.671 44.466 45.100 0.062 0.000 0.907 100 G HN 0.574 nan 8.290 nan 0.000 0.632 101 V N 1.727 121.680 119.914 0.065 0.000 2.617 101 V HA 0.425 4.544 4.120 -0.001 0.000 0.304 101 V C 0.819 176.979 176.094 0.109 0.000 1.040 101 V CA 1.554 63.898 62.300 0.074 0.000 1.149 101 V CB 0.632 32.483 31.823 0.046 0.000 0.914 101 V HN 1.090 nan 8.190 nan 0.000 0.487 102 E N 3.678 123.983 120.200 0.175 0.000 2.430 102 E HA 0.561 4.910 4.350 -0.001 0.000 0.279 102 E C -1.521 175.218 176.600 0.233 0.000 1.003 102 E CA -1.109 55.401 56.400 0.183 0.000 0.801 102 E CB 1.852 31.666 29.700 0.190 0.000 1.313 102 E HN 0.485 nan 8.360 nan 0.000 0.459 103 E N 1.364 121.640 120.200 0.127 0.000 2.197 103 E HA 0.406 4.755 4.350 -0.001 0.000 0.281 103 E C -0.552 176.031 176.600 -0.028 0.000 0.995 103 E CA -0.468 55.962 56.400 0.050 0.000 0.808 103 E CB 1.856 31.528 29.700 -0.045 0.000 1.093 103 E HN 0.335 nan 8.360 nan 0.000 0.394 104 R N 1.860 122.293 120.500 -0.111 0.000 2.854 104 R HA 0.483 4.822 4.340 -0.001 0.000 0.271 104 R C -0.970 175.009 176.300 -0.536 0.000 0.994 104 R CA -0.810 55.072 56.100 -0.365 0.000 0.945 104 R CB 1.572 31.460 30.300 -0.687 0.000 1.194 104 R HN 0.451 nan 8.270 nan 0.000 0.476 105 Y N 0.677 120.603 120.300 -0.623 0.000 2.393 105 Y HA 0.499 5.048 4.550 -0.001 0.000 0.341 105 Y C -0.649 174.811 175.900 -0.733 0.000 0.988 105 Y CA -0.642 57.205 58.100 -0.422 0.000 1.078 105 Y CB 1.517 39.865 38.460 -0.186 0.000 1.203 105 Y HN 0.341 nan 8.280 nan 0.000 0.453 106 F N 1.493 121.592 119.950 0.249 0.000 2.556 106 F HA 0.377 4.904 4.527 -0.001 0.000 0.314 106 F C -0.660 175.253 175.800 0.187 0.000 1.106 106 F CA -1.271 56.834 58.000 0.174 0.000 0.911 106 F CB 1.605 40.700 39.000 0.159 0.000 1.190 106 F HN 0.377 nan 8.300 nan 0.000 0.448 107 D N 3.102 123.658 120.400 0.261 0.000 2.175 107 D HA 0.582 5.221 4.640 -0.001 0.000 0.248 107 D C -0.711 175.666 176.300 0.129 0.000 1.047 107 D CA 0.166 54.217 54.000 0.085 0.000 0.883 107 D CB 1.576 42.384 40.800 0.013 0.000 1.180 107 D HN 0.330 nan 8.370 nan 0.000 0.438 108 F N -1.044 118.827 119.950 -0.132 0.000 2.713 108 F HA 0.705 5.231 4.527 -0.001 0.000 0.311 108 F C -1.795 173.898 175.800 -0.178 0.000 1.141 108 F CA -1.093 56.811 58.000 -0.160 0.000 0.939 108 F CB 0.931 39.793 39.000 -0.229 0.000 1.325 108 F HN 0.061 nan 8.300 nan 0.000 0.453 109 V N 2.385 122.320 119.914 0.033 0.000 2.709 109 V HA 0.756 4.875 4.120 -0.001 0.000 0.308 109 V C -1.322 174.832 176.094 0.100 0.000 1.062 109 V CA -0.865 61.425 62.300 -0.018 0.000 0.901 109 V CB 1.721 33.515 31.823 -0.049 0.000 1.003 109 V HN 0.918 nan 8.190 nan 0.000 0.425 110 V N 4.839 124.808 119.914 0.091 0.000 2.638 110 V HA 0.883 5.003 4.120 -0.001 0.000 0.306 110 V C -0.172 175.942 176.094 0.033 0.000 1.052 110 V CA 0.142 62.477 62.300 0.059 0.000 0.885 110 V CB 2.408 34.254 31.823 0.039 0.000 0.999 110 V HN 1.116 nan 8.190 nan 0.000 0.424 111 T N 5.493 120.066 114.554 0.031 0.000 2.916 111 T HA 0.719 5.069 4.350 -0.001 0.000 0.292 111 T C -3.037 171.688 174.700 0.041 0.000 1.055 111 T CA -2.087 60.031 62.100 0.030 0.000 1.009 111 T CB 2.085 70.969 68.868 0.026 0.000 1.118 111 T HN 0.573 nan 8.240 nan 0.000 0.497 112 P HA 0.368 nan 4.420 nan 0.000 0.276 112 P C -0.920 176.404 177.300 0.039 0.000 1.252 112 P CA -0.672 62.454 63.100 0.043 0.000 0.802 112 P CB 0.976 32.684 31.700 0.013 0.000 1.035 113 R N 0.975 121.501 120.500 0.044 0.000 2.532 113 R HA 0.419 4.758 4.340 -0.001 0.000 0.297 113 R C -0.376 175.939 176.300 0.025 0.000 0.984 113 R CA -0.695 55.432 56.100 0.045 0.000 0.884 113 R CB 1.443 31.779 30.300 0.060 0.000 1.182 113 R HN 0.456 nan 8.270 nan 0.000 0.442 114 R N 3.008 123.523 120.500 0.026 0.000 2.532 114 R HA 0.384 4.723 4.340 -0.001 0.000 0.295 114 R C -0.073 176.243 176.300 0.027 0.000 0.968 114 R CA -0.904 55.202 56.100 0.010 0.000 0.916 114 R CB 1.895 32.198 30.300 0.005 0.000 1.124 114 R HN 0.657 nan 8.270 nan 0.000 0.463 115 R N 0.934 121.440 120.500 0.011 0.000 2.531 115 R HA 0.418 4.758 4.340 -0.001 0.000 0.260 115 R C 0.835 177.149 176.300 0.023 0.000 1.144 115 R CA -0.168 55.941 56.100 0.016 0.000 1.171 115 R CB 0.212 30.513 30.300 0.002 0.000 1.199 115 R HN 0.606 nan 8.270 nan 0.000 0.594 116 A N 0.755 123.591 122.820 0.026 0.000 1.948 116 A HA -0.237 4.082 4.320 -0.001 0.000 0.220 116 A C 1.445 179.041 177.584 0.020 0.000 1.177 116 A CA 1.954 54.011 52.037 0.033 0.000 0.636 116 A CB -0.958 18.060 19.000 0.031 0.000 0.815 116 A HN 0.930 nan 8.150 nan 0.000 0.449 117 D N -2.336 118.069 120.400 0.008 0.000 2.349 117 D HA 0.271 4.910 4.640 -0.001 0.000 0.224 117 D C 1.174 177.471 176.300 -0.004 0.000 1.029 117 D CA 1.078 55.079 54.000 0.002 0.000 0.879 117 D CB -0.511 40.288 40.800 -0.003 0.000 0.906 117 D HN 0.836 nan 8.370 nan 0.000 0.528 118 G N -0.009 108.789 108.800 -0.003 0.000 2.213 118 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.236 118 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.236 118 G C 0.415 175.298 174.900 -0.028 0.000 0.991 118 G CA 0.318 45.411 45.100 -0.011 0.000 0.629 118 G HN 0.820 nan 8.290 nan 0.000 0.517 119 S N 0.141 115.820 115.700 -0.034 0.000 2.592 119 S HA 0.687 5.157 4.470 -0.001 0.000 0.271 119 S C 0.381 174.931 174.600 -0.083 0.000 1.326 119 S CA -0.587 57.575 58.200 -0.063 0.000 1.024 119 S CB 1.629 64.796 63.200 -0.054 0.000 0.921 119 S HN 0.551 nan 8.310 nan 0.000 0.527 120 I N 2.191 122.664 120.570 -0.162 0.000 2.371 120 I HA 0.176 4.345 4.170 -0.001 0.000 0.290 120 I C 1.464 177.462 176.117 -0.198 0.000 1.028 120 I CA -0.222 60.951 61.300 -0.211 0.000 1.345 120 I CB 1.047 38.834 38.000 -0.355 0.000 1.407 120 I HN 0.987 nan 8.210 nan 0.000 0.501 121 E N 4.574 124.759 120.200 -0.026 0.000 2.473 121 E HA 0.406 4.755 4.350 -0.001 0.000 0.204 121 E C 0.693 177.443 176.600 0.249 0.000 0.994 121 E CA -0.107 56.352 56.400 0.098 0.000 0.945 121 E CB 0.783 30.514 29.700 0.052 0.000 0.990 121 E HN 0.767 nan 8.360 nan 0.000 0.493 122 G N 0.333 109.288 108.800 0.257 0.000 2.335 122 G HA2 0.392 4.351 3.960 -0.001 0.000 0.291 122 G HA3 0.392 4.351 3.960 -0.001 0.000 0.291 122 G C -1.379 173.665 174.900 0.241 0.000 1.261 122 G CA -0.294 44.989 45.100 0.305 0.000 0.871 122 G HN 0.533 nan 8.290 nan 0.000 0.491 123 V N -2.354 117.661 119.914 0.169 0.000 3.159 123 V HA 0.964 5.084 4.120 -0.001 0.000 0.308 123 V C -1.198 174.926 176.094 0.051 0.000 1.190 123 V CA -0.495 61.867 62.300 0.105 0.000 1.037 123 V CB 1.814 33.693 31.823 0.093 0.000 1.060 123 V HN 1.510 nan 8.190 nan 0.000 0.437 124 Q N 2.044 121.867 119.800 0.039 0.000 2.501 124 Q HA 0.814 5.153 4.340 -0.001 0.000 0.288 124 Q C -2.099 173.919 176.000 0.029 0.000 1.051 124 Q CA -0.796 55.029 55.803 0.036 0.000 0.788 124 Q CB 2.553 31.332 28.738 0.067 0.000 1.469 124 Q HN 0.799 nan 8.270 nan 0.000 0.416 125 L N 0.727 121.969 121.223 0.032 0.000 2.424 125 L HA 0.620 4.959 4.340 -0.001 0.000 0.258 125 L C -0.742 176.155 176.870 0.044 0.000 0.995 125 L CA -0.672 54.184 54.840 0.026 0.000 0.821 125 L CB 2.117 44.159 42.059 -0.029 0.000 1.383 125 L HN 0.818 nan 8.230 nan 0.000 0.410 126 I N 1.285 121.883 120.570 0.047 0.000 2.412 126 I HA 0.746 4.915 4.170 -0.001 0.000 0.296 126 I C -1.131 175.017 176.117 0.052 0.000 0.987 126 I CA -0.526 60.798 61.300 0.040 0.000 1.180 126 I CB 1.403 39.422 38.000 0.031 0.000 1.340 126 I HN 0.321 nan 8.210 nan 0.000 0.455 127 V N 5.952 125.886 119.914 0.033 0.000 2.604 127 V HA 0.465 4.584 4.120 -0.001 0.000 0.305 127 V C -0.985 175.130 176.094 0.035 0.000 1.043 127 V CA -0.599 61.733 62.300 0.052 0.000 0.888 127 V CB 1.802 33.610 31.823 -0.025 0.000 0.995 127 V HN 0.649 nan 8.190 nan 0.000 0.429 128 D N 2.245 122.698 120.400 0.089 0.000 2.481 128 D HA 0.212 4.851 4.640 -0.001 0.000 0.246 128 D C -0.866 175.469 176.300 0.059 0.000 1.109 128 D CA -0.342 53.669 54.000 0.018 0.000 0.845 128 D CB 1.563 42.370 40.800 0.012 0.000 1.160 128 D HN 0.560 nan 8.370 nan 0.000 0.534 129 D N 3.451 123.793 120.400 -0.097 0.000 2.359 129 D HA 0.015 4.654 4.640 -0.001 0.000 0.250 129 D C 0.950 177.144 176.300 -0.178 0.000 1.264 129 D CA -0.188 53.688 54.000 -0.207 0.000 0.911 129 D CB 0.747 41.325 40.800 -0.370 0.000 1.056 129 D HN 0.230 nan 8.370 nan 0.000 0.499 130 V N 1.495 121.301 119.914 -0.180 0.000 3.342 130 V HA 0.093 4.212 4.120 -0.001 0.000 0.322 130 V C 1.648 177.667 176.094 -0.125 0.000 1.370 130 V CA -0.099 62.136 62.300 -0.108 0.000 1.170 130 V CB -0.219 31.566 31.823 -0.063 0.000 1.101 130 V HN 0.318 nan 8.190 nan 0.000 0.442 131 T N 2.187 116.657 114.554 -0.140 0.000 2.635 131 T HA -0.222 4.127 4.350 -0.001 0.000 0.267 131 T C 2.130 176.785 174.700 -0.074 0.000 1.040 131 T CA 2.542 64.609 62.100 -0.054 0.000 1.156 131 T CB -0.448 68.375 68.868 -0.074 0.000 0.863 131 T HN 0.869 nan 8.240 nan 0.000 0.430 132 S N 1.476 117.144 115.700 -0.053 0.000 2.423 132 S HA -0.019 4.450 4.470 -0.001 0.000 0.231 132 S C 2.057 176.620 174.600 -0.063 0.000 1.014 132 S CA 0.538 58.714 58.200 -0.040 0.000 0.965 132 S CB -0.300 62.894 63.200 -0.009 0.000 0.785 132 S HN 0.414 nan 8.310 nan 0.000 0.495 133 R N 0.501 120.954 120.500 -0.078 0.000 2.073 133 R HA 0.108 4.448 4.340 -0.001 0.000 0.229 133 R C 2.311 178.533 176.300 -0.130 0.000 1.120 133 R CA 1.225 57.276 56.100 -0.083 0.000 0.967 133 R CB -0.641 29.619 30.300 -0.068 0.000 0.862 133 R HN 0.324 nan 8.270 nan 0.000 0.436 134 V N 1.238 121.023 119.914 -0.214 0.000 2.343 134 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 134 V C 2.367 178.313 176.094 -0.246 0.000 1.051 134 V CA 1.644 63.747 62.300 -0.329 0.000 1.036 134 V CB -0.437 30.943 31.823 -0.739 0.000 0.654 134 V HN 0.265 nan 8.190 nan 0.000 0.451 135 R N 0.219 120.607 120.500 -0.186 0.000 2.096 135 R HA -0.061 4.279 4.340 -0.001 0.000 0.235 135 R C 2.372 178.627 176.300 -0.075 0.000 1.127 135 R CA 1.548 57.586 56.100 -0.103 0.000 0.968 135 R CB -1.082 29.185 30.300 -0.055 0.000 0.861 135 R HN 0.548 nan 8.270 nan 0.000 0.440 136 A N 1.136 123.913 122.820 -0.071 0.000 1.898 136 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 136 A C 2.291 179.843 177.584 -0.054 0.000 1.181 136 A CA 1.409 53.415 52.037 -0.051 0.000 0.620 136 A CB -0.452 18.521 19.000 -0.044 0.000 0.819 136 A HN 0.250 nan 8.150 nan 0.000 0.442 137 R N -0.359 120.098 120.500 -0.072 0.000 2.073 137 R HA -0.195 4.144 4.340 -0.001 0.000 0.234 137 R C 2.323 178.588 176.300 -0.059 0.000 1.134 137 R CA 1.934 57.994 56.100 -0.066 0.000 0.952 137 R CB -0.340 29.911 30.300 -0.083 0.000 0.850 137 R HN 0.686 nan 8.270 nan 0.000 0.433 138 Q N -0.412 119.346 119.800 -0.071 0.000 2.084 138 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 138 Q C 2.140 178.119 176.000 -0.034 0.000 0.978 138 Q CA 1.696 57.467 55.803 -0.053 0.000 0.844 138 Q CB -0.113 28.589 28.738 -0.059 0.000 0.898 138 Q HN 0.464 nan 8.270 nan 0.000 0.426 139 A N 0.933 123.733 122.820 -0.033 0.000 1.930 139 A HA -0.071 4.249 4.320 -0.001 0.000 0.217 139 A C 2.264 179.836 177.584 -0.021 0.000 1.175 139 A CA 1.461 53.484 52.037 -0.023 0.000 0.627 139 A CB -0.658 18.330 19.000 -0.021 0.000 0.815 139 A HN 0.390 nan 8.150 nan 0.000 0.443 140 A N -0.221 122.584 122.820 -0.025 0.000 1.930 140 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 140 A C 1.899 179.472 177.584 -0.019 0.000 1.175 140 A CA 1.599 53.624 52.037 -0.021 0.000 0.627 140 A CB -0.451 18.535 19.000 -0.023 0.000 0.815 140 A HN 0.613 nan 8.150 nan 0.000 0.443 141 E N -0.198 119.989 120.200 -0.022 0.000 2.077 141 E HA -0.096 4.254 4.350 -0.001 0.000 0.193 141 E C 2.308 178.900 176.600 -0.014 0.000 0.989 141 E CA 0.970 57.359 56.400 -0.018 0.000 0.800 141 E CB -0.291 29.396 29.700 -0.021 0.000 0.746 141 E HN 0.607 nan 8.360 nan 0.000 0.452 142 A N 1.204 124.016 122.820 -0.014 0.000 1.940 142 A HA -0.243 4.076 4.320 -0.001 0.000 0.219 142 A C 2.079 179.658 177.584 -0.008 0.000 1.176 142 A CA 1.747 53.778 52.037 -0.010 0.000 0.631 142 A CB -0.429 18.566 19.000 -0.009 0.000 0.814 142 A HN 0.062 nan 8.150 nan 0.000 0.446 143 R N -0.994 119.500 120.500 -0.010 0.000 2.066 143 R HA -0.049 4.290 4.340 -0.001 0.000 0.232 143 R C 2.054 178.349 176.300 -0.008 0.000 1.131 143 R CA 1.545 57.640 56.100 -0.008 0.000 0.955 143 R CB -0.508 29.787 30.300 -0.009 0.000 0.851 143 R HN 0.293 nan 8.270 nan 0.000 0.432 144 V N 0.876 120.785 119.914 -0.009 0.000 2.427 144 V HA -0.191 3.928 4.120 -0.001 0.000 0.248 144 V C 1.476 177.566 176.094 -0.007 0.000 1.051 144 V CA 1.944 64.239 62.300 -0.008 0.000 1.048 144 V CB -0.179 31.639 31.823 -0.009 0.000 0.666 144 V HN 0.426 nan 8.190 nan 0.000 0.456 145 E N -0.290 119.906 120.200 -0.007 0.000 2.070 145 E HA -0.303 4.046 4.350 -0.001 0.000 0.197 145 E C 2.150 178.747 176.600 -0.004 0.000 1.004 145 E CA 1.949 58.346 56.400 -0.006 0.000 0.805 145 E CB -0.125 29.572 29.700 -0.005 0.000 0.744 145 E HN 0.652 nan 8.360 nan 0.000 0.451 146 E N 0.531 120.728 120.200 -0.005 0.000 2.072 146 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 146 E C 2.055 178.653 176.600 -0.004 0.000 0.985 146 E CA 0.708 57.105 56.400 -0.004 0.000 0.801 146 E CB -0.032 29.666 29.700 -0.004 0.000 0.750 146 E HN 0.184 nan 8.360 nan 0.000 0.452 147 L N 0.590 121.811 121.223 -0.004 0.000 2.083 147 L HA -0.179 4.161 4.340 -0.001 0.000 0.209 147 L C 2.409 179.277 176.870 -0.004 0.000 1.083 147 L CA 1.458 56.296 54.840 -0.004 0.000 0.752 147 L CB -0.572 41.484 42.059 -0.005 0.000 0.899 147 L HN 0.236 nan 8.230 nan 0.000 0.433 148 S N -1.185 114.513 115.700 -0.004 0.000 2.461 148 S HA -0.121 4.349 4.470 -0.001 0.000 0.228 148 S C 1.582 176.180 174.600 -0.003 0.000 1.005 148 S CA 0.588 58.786 58.200 -0.003 0.000 0.942 148 S CB -0.136 63.062 63.200 -0.004 0.000 0.776 148 S HN 0.457 nan 8.310 nan 0.000 0.514 149 E N 0.913 121.111 120.200 -0.003 0.000 2.478 149 E HA 0.114 4.464 4.350 -0.001 0.000 0.194 149 E C 0.931 177.530 176.600 -0.002 0.000 1.045 149 E CA -0.027 56.372 56.400 -0.002 0.000 0.868 149 E CB 0.279 29.977 29.700 -0.002 0.000 0.885 149 E HN 0.728 nan 8.360 nan 0.000 0.505 150 R N 0.000 120.499 120.500 -0.002 0.000 2.786 150 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 150 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 150 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 150 R HN 0.000 nan 8.270 nan 0.000 0.535