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 2x82_1_A DATA FIRST_RESID 2 DATA SEQUENCE PVQHVGGTYT HIPLSPRTLN AWVKLVEEKK FGAEVVPGFQ ALSEGCTPYD DATA SEQUENCE INQMLNCVGD HQAAMQIIRE IINEEAAEWD VQHPIPAGPL PAGQLREPRG DATA SEQUENCE SDIAGTTSTV EEQIQWMFRP QNPVPVGNIY RRWIQIGLQK CVRMY 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.372 177.300 0.119 0.000 1.155 2 P CA 0.000 63.163 63.100 0.106 0.000 0.800 2 P CB 0.000 31.718 31.700 0.029 0.000 0.726 3 V N 0.312 120.286 119.914 0.099 0.000 2.925 3 V HA 0.769 4.890 4.120 0.002 0.000 0.311 3 V C -1.160 174.942 176.094 0.013 0.000 1.104 3 V CA -0.481 61.863 62.300 0.072 0.000 0.954 3 V CB 2.115 33.977 31.823 0.065 0.000 1.022 3 V HN 0.783 nan 8.190 nan 0.000 0.427 4 Q N 2.337 122.137 119.800 0.000 0.000 2.309 4 Q HA 0.497 4.838 4.340 0.002 0.000 0.273 4 Q C -1.451 174.535 176.000 -0.024 0.000 1.040 4 Q CA -0.775 55.023 55.803 -0.008 0.000 0.834 4 Q CB 2.140 30.864 28.738 -0.024 0.000 1.345 4 Q HN 0.878 nan 8.270 nan 0.000 0.414 5 H N 2.722 121.683 119.070 -0.182 0.000 2.604 5 H HA 0.483 5.040 4.556 0.002 0.000 0.306 5 H C -1.105 174.084 175.328 -0.232 0.000 1.075 5 H CA -0.483 55.359 56.048 -0.343 0.000 1.357 5 H CB 1.301 30.752 29.762 -0.518 0.000 1.426 5 H HN 0.558 nan 8.280 nan 0.000 0.470 6 V N 1.981 121.542 119.914 -0.588 0.000 2.443 6 V HA 0.405 4.526 4.120 0.002 0.000 0.272 6 V C 0.426 176.238 176.094 -0.471 0.000 1.002 6 V CA -0.375 61.659 62.300 -0.443 0.000 0.840 6 V CB 0.838 32.523 31.823 -0.230 0.000 1.042 6 V HN 1.043 nan 8.190 nan 0.000 0.446 7 G N 2.453 110.935 108.800 -0.530 0.000 2.694 7 G HA2 0.265 4.226 3.960 0.002 0.000 0.247 7 G HA3 0.265 4.226 3.960 0.002 0.000 0.247 7 G C 0.950 175.629 174.900 -0.368 0.000 0.989 7 G CA -0.034 44.863 45.100 -0.338 0.000 1.252 7 G HN 2.543 nan 8.290 nan 0.000 0.483 8 G N 0.620 109.223 108.800 -0.328 0.000 2.483 8 G HA2 0.063 4.024 3.960 0.002 0.000 0.309 8 G HA3 0.063 4.024 3.960 0.002 0.000 0.309 8 G C 0.510 175.344 174.900 -0.110 0.000 0.908 8 G CA 1.382 46.446 45.100 -0.059 0.000 0.943 8 G HN 1.857 nan 8.290 nan 0.000 0.511 9 T N -0.515 113.832 114.554 -0.345 0.000 3.170 9 T HA 0.390 4.741 4.350 0.002 0.000 0.315 9 T C -0.749 173.828 174.700 -0.204 0.000 0.967 9 T CA -0.579 61.410 62.100 -0.185 0.000 1.024 9 T CB 0.816 69.594 68.868 -0.151 0.000 1.018 9 T HN 0.178 nan 8.240 nan 0.000 0.449 10 Y N 2.785 123.100 120.300 0.026 0.000 2.335 10 Y HA 0.491 5.042 4.550 0.003 0.000 0.331 10 Y C 1.420 177.275 175.900 -0.075 0.000 1.094 10 Y CA -0.216 57.853 58.100 -0.052 0.000 1.253 10 Y CB 0.862 39.221 38.460 -0.168 0.000 1.203 10 Y HN 0.595 nan 8.280 nan 0.000 0.508 11 T N -0.523 114.068 114.554 0.062 0.000 2.903 11 T HA 0.254 4.605 4.350 0.002 0.000 0.299 11 T C -1.219 173.520 174.700 0.065 0.000 1.093 11 T CA -1.024 61.099 62.100 0.038 0.000 1.002 11 T CB 1.228 70.088 68.868 -0.014 0.000 1.127 11 T HN 0.573 nan 8.240 nan 0.000 0.488 12 H N 1.562 120.608 119.070 -0.041 0.000 2.848 12 H HA 0.562 5.118 4.556 0.001 0.000 0.317 12 H C -0.393 174.917 175.328 -0.030 0.000 1.046 12 H CA -0.927 55.096 56.048 -0.041 0.000 1.470 12 H CB 0.212 29.912 29.762 -0.103 0.000 1.483 12 H HN 0.757 nan 8.280 nan 0.000 0.548 13 I N 7.694 128.034 120.570 -0.384 0.000 2.406 13 I HA 0.492 4.663 4.170 0.002 0.000 0.290 13 I C -2.760 173.009 176.117 -0.580 0.000 0.999 13 I CA -2.661 58.396 61.300 -0.404 0.000 1.124 13 I CB 2.197 40.096 38.000 -0.168 0.000 1.289 13 I HN 0.501 nan 8.210 nan 0.000 0.441 14 P HA 0.114 nan 4.420 nan 0.000 0.272 14 P C -0.577 176.679 177.300 -0.074 0.000 1.240 14 P CA -0.262 62.711 63.100 -0.212 0.000 0.791 14 P CB 0.871 32.547 31.700 -0.039 0.000 0.978 15 L N 0.958 122.187 121.223 0.009 0.000 2.485 15 L HA 0.035 4.376 4.340 0.002 0.000 0.275 15 L C 1.554 178.431 176.870 0.012 0.000 1.207 15 L CA 0.072 54.917 54.840 0.009 0.000 0.855 15 L CB 0.164 42.235 42.059 0.020 0.000 1.114 15 L HN 0.533 nan 8.230 nan 0.000 0.485 16 S N 3.431 119.135 115.700 0.006 0.000 2.579 16 S HA 0.162 4.633 4.470 0.002 0.000 0.275 16 S C -1.697 172.921 174.600 0.030 0.000 1.345 16 S CA -1.066 57.141 58.200 0.011 0.000 1.031 16 S CB 1.082 64.286 63.200 0.006 0.000 0.892 16 S HN 0.429 nan 8.310 nan 0.000 0.529 17 P HA -0.112 nan 4.420 nan 0.000 0.216 17 P C 1.549 178.876 177.300 0.045 0.000 1.150 17 P CA 0.986 64.111 63.100 0.042 0.000 0.837 17 P CB 0.044 31.764 31.700 0.033 0.000 0.786 18 R N -0.573 119.948 120.500 0.034 0.000 2.094 18 R HA -0.088 4.254 4.340 0.002 0.000 0.239 18 R C 2.190 178.520 176.300 0.050 0.000 1.137 18 R CA 1.893 58.014 56.100 0.034 0.000 0.943 18 R CB -2.343 27.971 30.300 0.023 0.000 0.850 18 R HN 0.254 nan 8.270 nan 0.000 0.433 19 T N 2.380 116.963 114.554 0.049 0.000 2.674 19 T HA -0.068 4.283 4.350 0.002 0.000 0.265 19 T C 2.188 176.958 174.700 0.117 0.000 1.039 19 T CA 1.195 63.334 62.100 0.064 0.000 1.150 19 T CB -0.367 68.521 68.868 0.033 0.000 0.864 19 T HN 0.097 nan 8.240 nan 0.000 0.427 20 L N 1.148 122.439 121.223 0.113 0.000 2.042 20 L HA -0.165 4.176 4.340 0.002 0.000 0.210 20 L C 2.631 179.616 176.870 0.190 0.000 1.076 20 L CA 1.137 56.084 54.840 0.178 0.000 0.749 20 L CB -0.714 41.426 42.059 0.135 0.000 0.893 20 L HN 0.209 nan 8.230 nan 0.000 0.432 21 N N 0.182 118.951 118.700 0.114 0.000 2.104 21 N HA -0.187 4.555 4.740 0.002 0.000 0.190 21 N C 1.820 177.376 175.510 0.077 0.000 1.024 21 N CA 1.623 54.720 53.050 0.079 0.000 0.853 21 N CB -0.393 38.124 38.487 0.050 0.000 1.008 21 N HN 0.360 nan 8.380 nan 0.000 0.424 22 A N 0.754 123.634 122.820 0.099 0.000 1.930 22 A HA -0.140 4.181 4.320 0.002 0.000 0.217 22 A C 2.077 179.733 177.584 0.119 0.000 1.175 22 A CA 1.052 53.142 52.037 0.087 0.000 0.627 22 A CB -1.042 18.008 19.000 0.083 0.000 0.815 22 A HN 0.634 nan 8.150 nan 0.000 0.443 23 W N 0.826 122.123 121.300 -0.005 0.000 2.358 23 W HA -0.161 4.496 4.660 -0.004 0.000 0.303 23 W C 1.549 178.048 176.519 -0.034 0.000 1.208 23 W CA 1.972 59.313 57.345 -0.006 0.000 1.274 23 W CB -0.274 29.203 29.460 0.029 0.000 1.138 23 W HN 0.178 nan 8.180 nan 0.000 0.515 24 V N 2.167 121.974 119.914 -0.179 0.000 2.295 24 V HA -0.324 3.797 4.120 0.002 0.000 0.246 24 V C 2.678 178.605 176.094 -0.278 0.000 1.049 24 V CA 2.139 64.262 62.300 -0.295 0.000 1.024 24 V CB -0.923 30.855 31.823 -0.076 0.000 0.648 24 V HN 0.008 nan 8.190 nan 0.000 0.447 25 K N -0.349 119.959 120.400 -0.154 0.000 2.032 25 K HA -0.152 4.169 4.320 0.002 0.000 0.209 25 K C 2.083 178.567 176.600 -0.192 0.000 1.048 25 K CA 1.266 57.475 56.287 -0.130 0.000 0.927 25 K CB -0.951 31.512 32.500 -0.063 0.000 0.712 25 K HN 0.304 nan 8.250 nan 0.000 0.441 26 L N 1.133 122.232 121.223 -0.208 0.000 2.013 26 L HA -0.172 4.169 4.340 0.002 0.000 0.212 26 L C 2.217 178.839 176.870 -0.413 0.000 1.073 26 L CA 1.473 56.175 54.840 -0.230 0.000 0.753 26 L CB -0.641 41.344 42.059 -0.124 0.000 0.890 26 L HN -0.114 nan 8.230 nan 0.000 0.432 27 V N 0.562 120.060 119.914 -0.692 0.000 2.307 27 V HA -0.272 3.849 4.120 0.002 0.000 0.245 27 V C 2.446 178.120 176.094 -0.699 0.000 1.045 27 V CA 1.921 63.635 62.300 -0.976 0.000 1.024 27 V CB -0.924 30.099 31.823 -1.334 0.000 0.651 27 V HN 0.709 nan 8.190 nan 0.000 0.449 28 E N 0.247 120.198 120.200 -0.416 0.000 2.478 28 E HA -0.225 4.126 4.350 0.002 0.000 0.198 28 E C 1.835 178.345 176.600 -0.150 0.000 1.046 28 E CA 0.900 57.177 56.400 -0.205 0.000 0.870 28 E CB -0.149 29.514 29.700 -0.063 0.000 0.818 28 E HN 0.585 nan 8.360 nan 0.000 0.527 29 E N 1.737 121.828 120.200 -0.182 0.000 2.031 29 E HA -0.148 4.203 4.350 0.002 0.000 0.193 29 E C 1.253 177.803 176.600 -0.082 0.000 0.994 29 E CA 1.368 57.699 56.400 -0.114 0.000 0.800 29 E CB 0.219 29.852 29.700 -0.113 0.000 0.752 29 E HN -0.020 nan 8.360 nan 0.000 0.447 30 K N -0.181 120.158 120.400 -0.101 0.000 2.438 30 K HA 0.241 4.562 4.320 0.002 0.000 0.206 30 K C -0.753 175.832 176.600 -0.026 0.000 1.081 30 K CA -0.151 56.108 56.287 -0.047 0.000 1.053 30 K CB 0.754 33.233 32.500 -0.036 0.000 0.908 30 K HN 0.062 nan 8.250 nan 0.000 0.556 31 K N 0.567 120.906 120.400 -0.102 0.000 5.946 31 K HA -0.165 4.156 4.320 0.002 0.000 0.541 31 K C -1.086 175.499 176.600 -0.026 0.000 1.298 31 K CA 0.308 56.556 56.287 -0.066 0.000 1.487 31 K CB -1.482 31.131 32.500 0.187 0.000 1.783 31 K HN 0.214 nan 8.250 nan 0.000 0.380 32 F N -1.853 117.866 119.950 -0.385 0.000 2.969 32 F HA -0.249 4.283 4.527 0.009 0.000 0.273 32 F C 1.279 176.958 175.800 -0.202 0.000 0.986 32 F CA 1.135 58.897 58.000 -0.397 0.000 0.926 32 F CB -1.523 37.046 39.000 -0.718 0.000 0.887 32 F HN 0.554 nan 8.300 nan 0.000 0.816 33 G N 0.142 108.890 108.800 -0.086 0.000 2.606 33 G HA2 0.438 4.399 3.960 0.002 0.000 0.252 33 G HA3 0.438 4.399 3.960 0.002 0.000 0.252 33 G C 0.971 175.864 174.900 -0.011 0.000 1.206 33 G CA -0.299 44.783 45.100 -0.029 0.000 0.861 33 G HN 0.734 nan 8.290 nan 0.000 0.561 34 A N 0.299 123.126 122.820 0.012 0.000 2.042 34 A HA -0.139 4.182 4.320 0.002 0.000 0.222 34 A C 2.145 179.746 177.584 0.029 0.000 1.167 34 A CA 2.093 54.145 52.037 0.026 0.000 0.649 34 A CB -0.304 18.711 19.000 0.026 0.000 0.809 34 A HN 0.774 nan 8.150 nan 0.000 0.457 35 E N 0.769 120.974 120.200 0.009 0.000 2.409 35 E HA -0.118 4.233 4.350 0.002 0.000 0.198 35 E C 1.744 178.370 176.600 0.043 0.000 1.024 35 E CA 1.509 57.919 56.400 0.017 0.000 0.861 35 E CB -1.147 28.550 29.700 -0.006 0.000 0.788 35 E HN 0.764 nan 8.360 nan 0.000 0.521 36 V N -1.019 118.913 119.914 0.030 0.000 2.667 36 V HA -0.130 3.991 4.120 0.002 0.000 0.252 36 V C 2.288 178.536 176.094 0.256 0.000 1.065 36 V CA 0.958 63.313 62.300 0.091 0.000 1.083 36 V CB -0.529 31.241 31.823 -0.089 0.000 0.692 36 V HN 0.079 nan 8.190 nan 0.000 0.468 37 V N 1.589 121.611 119.914 0.180 0.000 2.229 37 V HA -0.077 4.044 4.120 0.002 0.000 0.243 37 V C 0.769 176.985 176.094 0.204 0.000 1.042 37 V CA 2.663 65.084 62.300 0.202 0.000 1.000 37 V CB -2.042 29.859 31.823 0.131 0.000 0.637 37 V HN 0.506 nan 8.190 nan 0.000 0.446 38 P HA -0.122 nan 4.420 nan 0.000 0.217 38 P C 1.819 179.178 177.300 0.100 0.000 1.150 38 P CA 2.081 65.237 63.100 0.092 0.000 0.832 38 P CB -0.357 31.379 31.700 0.061 0.000 0.787 39 G N 0.191 109.075 108.800 0.140 0.000 2.529 39 G HA2 -0.322 3.639 3.960 0.002 0.000 0.219 39 G HA3 -0.322 3.639 3.960 0.002 0.000 0.219 39 G C 1.431 176.451 174.900 0.200 0.000 1.177 39 G CA 0.831 46.034 45.100 0.171 0.000 0.773 39 G HN 0.242 nan 8.290 nan 0.000 0.573 40 F N 1.133 121.180 119.950 0.161 0.000 2.171 40 F HA -0.055 4.475 4.527 0.006 0.000 0.300 40 F C 2.706 178.451 175.800 -0.091 0.000 1.090 40 F CA 1.939 59.925 58.000 -0.023 0.000 1.293 40 F CB -0.147 38.834 39.000 -0.032 0.000 1.013 40 F HN 0.180 nan 8.300 nan 0.000 0.486 41 Q N 0.601 120.282 119.800 -0.199 0.000 2.119 41 Q HA -0.004 4.337 4.340 0.002 0.000 0.201 41 Q C 2.237 178.075 176.000 -0.270 0.000 0.972 41 Q CA 1.740 57.375 55.803 -0.281 0.000 0.847 41 Q CB -0.622 28.078 28.738 -0.064 0.000 0.903 41 Q HN 0.485 nan 8.270 nan 0.000 0.433 42 A N -0.420 122.301 122.820 -0.164 0.000 1.874 42 A HA -0.036 4.285 4.320 0.002 0.000 0.214 42 A C 1.863 179.347 177.584 -0.167 0.000 1.189 42 A CA 0.945 52.907 52.037 -0.124 0.000 0.615 42 A CB -0.551 18.419 19.000 -0.050 0.000 0.830 42 A HN 0.384 nan 8.150 nan 0.000 0.443 43 L N 0.693 121.800 121.223 -0.192 0.000 2.551 43 L HA -0.038 4.303 4.340 0.002 0.000 0.228 43 L C 1.906 178.592 176.870 -0.307 0.000 1.153 43 L CA 1.091 55.822 54.840 -0.182 0.000 0.851 43 L CB -0.042 41.967 42.059 -0.082 0.000 0.959 43 L HN 0.545 nan 8.230 nan 0.000 0.451 44 S N -2.996 112.417 115.700 -0.479 0.000 2.629 44 S HA 0.088 4.559 4.470 0.002 0.000 0.236 44 S C 0.596 175.000 174.600 -0.326 0.000 1.010 44 S CA -0.543 57.353 58.200 -0.506 0.000 0.981 44 S CB 0.052 62.657 63.200 -0.992 0.000 0.919 44 S HN 0.213 nan 8.310 nan 0.000 0.514 45 E N 1.802 121.854 120.200 -0.246 0.000 2.465 45 E HA 0.270 4.621 4.350 0.002 0.000 0.260 45 E C 1.142 177.691 176.600 -0.086 0.000 0.980 45 E CA 1.350 57.662 56.400 -0.147 0.000 0.927 45 E CB 0.326 29.961 29.700 -0.108 0.000 0.934 45 E HN 0.701 nan 8.360 nan 0.000 0.459 46 G N 3.480 112.250 108.800 -0.050 0.000 2.159 46 G HA2 -0.278 3.683 3.960 0.002 0.000 0.256 46 G HA3 -0.278 3.683 3.960 0.002 0.000 0.256 46 G C 0.398 175.323 174.900 0.042 0.000 0.977 46 G CA 0.171 45.280 45.100 0.015 0.000 0.652 46 G HN 0.616 nan 8.290 nan 0.000 0.531 47 C N 1.618 120.916 119.300 -0.003 0.000 2.534 47 C HA 0.722 5.183 4.460 0.002 0.000 0.385 47 C C 1.365 176.397 174.990 0.070 0.000 1.264 47 C CA 0.425 59.464 59.018 0.034 0.000 2.342 47 C CB 0.677 28.401 27.740 -0.028 0.000 2.564 47 C HN 0.801 nan 8.230 nan 0.000 0.603 48 T N 0.156 114.788 114.554 0.130 0.000 2.934 48 T HA 0.319 4.670 4.350 0.002 0.000 0.283 48 T C -2.040 172.743 174.700 0.139 0.000 1.005 48 T CA -1.418 60.755 62.100 0.122 0.000 1.041 48 T CB 1.161 70.109 68.868 0.133 0.000 1.042 48 T HN 0.363 nan 8.240 nan 0.000 0.505 49 P HA -0.146 nan 4.420 nan 0.000 0.216 49 P C 1.162 178.565 177.300 0.172 0.000 1.153 49 P CA 0.994 64.198 63.100 0.174 0.000 0.858 49 P CB -0.225 31.440 31.700 -0.059 0.000 0.789 50 Y N 1.099 121.403 120.300 0.006 0.000 2.096 50 Y HA -0.299 4.253 4.550 0.003 0.000 0.278 50 Y C 1.869 177.806 175.900 0.061 0.000 1.192 50 Y CA 1.987 60.079 58.100 -0.014 0.000 1.143 50 Y CB -0.738 37.620 38.460 -0.171 0.000 0.963 50 Y HN -0.032 nan 8.280 nan 0.000 0.505 51 D N -0.171 120.357 120.400 0.213 0.000 2.123 51 D HA -0.140 4.501 4.640 0.002 0.000 0.200 51 D C 2.272 178.595 176.300 0.039 0.000 0.976 51 D CA 1.697 55.797 54.000 0.166 0.000 0.831 51 D CB -0.303 40.622 40.800 0.208 0.000 0.974 51 D HN 0.458 nan 8.370 nan 0.000 0.469 52 I N 1.531 122.135 120.570 0.055 0.000 2.226 52 I HA -0.243 3.928 4.170 0.002 0.000 0.245 52 I C 1.955 178.083 176.117 0.018 0.000 1.100 52 I CA 0.805 62.115 61.300 0.018 0.000 1.374 52 I CB -0.235 37.771 38.000 0.011 0.000 1.057 52 I HN -0.097 nan 8.210 nan 0.000 0.413 53 N N 0.527 119.268 118.700 0.068 0.000 2.244 53 N HA -0.174 4.567 4.740 0.002 0.000 0.183 53 N C 1.833 177.317 175.510 -0.043 0.000 1.016 53 N CA 1.067 54.135 53.050 0.030 0.000 0.866 53 N CB -0.244 38.246 38.487 0.006 0.000 0.980 53 N HN 0.500 nan 8.380 nan 0.000 0.430 54 Q N 0.137 119.871 119.800 -0.110 0.000 2.079 54 Q HA -0.002 4.339 4.340 0.002 0.000 0.200 54 Q C 2.074 178.091 176.000 0.028 0.000 0.974 54 Q CA 0.995 56.759 55.803 -0.065 0.000 0.840 54 Q CB -0.068 28.628 28.738 -0.070 0.000 0.898 54 Q HN 0.418 nan 8.270 nan 0.000 0.430 55 M N 0.236 119.834 119.600 -0.002 0.000 2.065 55 M HA -0.230 4.252 4.480 0.002 0.000 0.259 55 M C 2.177 178.618 176.300 0.234 0.000 1.069 55 M CA 1.587 56.874 55.300 -0.022 0.000 1.110 55 M CB -0.420 31.958 32.600 -0.371 0.000 1.328 55 M HN 0.211 nan 8.290 nan 0.000 0.405 56 L N -0.056 121.257 121.223 0.150 0.000 2.083 56 L HA -0.234 4.107 4.340 0.002 0.000 0.209 56 L C 2.219 179.209 176.870 0.199 0.000 1.083 56 L CA 0.894 55.866 54.840 0.220 0.000 0.752 56 L CB -0.931 41.199 42.059 0.118 0.000 0.899 56 L HN 0.334 nan 8.230 nan 0.000 0.433 57 N N -0.248 118.529 118.700 0.128 0.000 2.069 57 N HA -0.197 4.544 4.740 0.002 0.000 0.191 57 N C 1.881 177.468 175.510 0.128 0.000 1.031 57 N CA 1.700 54.810 53.050 0.100 0.000 0.852 57 N CB -0.910 37.605 38.487 0.048 0.000 1.018 57 N HN 0.321 nan 8.380 nan 0.000 0.423 58 C N 0.309 119.707 119.300 0.163 0.000 2.397 58 C HA -0.101 4.361 4.460 0.002 0.000 0.282 58 C C 2.102 177.199 174.990 0.177 0.000 1.252 58 C CA 1.150 60.280 59.018 0.186 0.000 1.811 58 C CB -1.134 26.774 27.740 0.282 0.000 2.027 58 C HN 0.431 nan 8.230 nan 0.000 0.503 59 V N -2.232 117.822 119.914 0.233 0.000 3.070 59 V HA 0.488 4.609 4.120 0.002 0.000 0.345 59 V C 1.468 177.714 176.094 0.253 0.000 1.403 59 V CA 0.795 63.241 62.300 0.243 0.000 1.155 59 V CB -0.466 31.491 31.823 0.222 0.000 1.140 59 V HN 0.248 nan 8.190 nan 0.000 0.505 60 G N 1.614 110.506 108.800 0.154 0.000 2.679 60 G HA2 -0.156 3.805 3.960 0.002 0.000 0.212 60 G HA3 -0.156 3.805 3.960 0.002 0.000 0.212 60 G C 1.032 175.972 174.900 0.066 0.000 1.137 60 G CA 0.928 46.101 45.100 0.122 0.000 0.787 60 G HN 0.736 nan 8.290 nan 0.000 0.534 61 D N -0.285 120.104 120.400 -0.018 0.000 2.355 61 D HA -0.081 4.560 4.640 0.002 0.000 0.218 61 D C 0.172 176.378 176.300 -0.157 0.000 1.004 61 D CA 0.077 54.015 54.000 -0.102 0.000 0.880 61 D CB -0.553 40.156 40.800 -0.152 0.000 0.911 61 D HN 0.312 nan 8.370 nan 0.000 0.528 62 H N 1.768 120.917 119.070 0.132 0.000 2.855 62 H HA 0.158 4.716 4.556 0.003 0.000 0.238 62 H C 1.004 176.420 175.328 0.147 0.000 1.847 62 H CA -0.156 56.011 56.048 0.199 0.000 1.368 62 H CB 0.729 30.708 29.762 0.362 0.000 1.758 62 H HN 0.143 nan 8.280 nan 0.000 0.546 63 Q N 1.049 120.943 119.800 0.156 0.000 2.291 63 Q HA -0.048 4.293 4.340 0.002 0.000 0.205 63 Q C 2.168 178.222 176.000 0.090 0.000 0.970 63 Q CA 0.753 56.617 55.803 0.103 0.000 0.876 63 Q CB 0.135 28.907 28.738 0.057 0.000 0.935 63 Q HN 0.638 nan 8.270 nan 0.000 0.455 64 A N 0.785 123.670 122.820 0.108 0.000 1.902 64 A HA -0.067 4.254 4.320 0.002 0.000 0.217 64 A C 2.258 179.899 177.584 0.095 0.000 1.181 64 A CA 1.714 53.792 52.037 0.067 0.000 0.623 64 A CB -0.473 18.507 19.000 -0.033 0.000 0.818 64 A HN 0.350 nan 8.150 nan 0.000 0.443 65 A N -1.280 121.600 122.820 0.102 0.000 2.014 65 A HA 0.019 4.340 4.320 0.002 0.000 0.218 65 A C 2.050 179.575 177.584 -0.099 0.000 1.163 65 A CA 1.556 53.463 52.037 -0.218 0.000 0.652 65 A CB -0.396 18.017 19.000 -0.979 0.000 0.808 65 A HN 0.398 nan 8.150 nan 0.000 0.449 66 M N -0.382 119.231 119.600 0.022 0.000 2.229 66 M HA -0.121 4.360 4.480 0.002 0.000 0.264 66 M C 2.078 178.391 176.300 0.021 0.000 1.063 66 M CA 1.272 56.599 55.300 0.044 0.000 1.114 66 M CB -1.299 31.350 32.600 0.081 0.000 1.387 66 M HN 0.536 nan 8.290 nan 0.000 0.420 67 Q N -0.285 119.524 119.800 0.015 0.000 2.096 67 Q HA 0.001 4.342 4.340 0.002 0.000 0.197 67 Q C 2.156 178.153 176.000 -0.006 0.000 0.964 67 Q CA 0.909 56.717 55.803 0.009 0.000 0.838 67 Q CB 0.064 28.807 28.738 0.009 0.000 0.906 67 Q HN 0.443 nan 8.270 nan 0.000 0.444 68 I N 0.584 121.141 120.570 -0.022 0.000 2.163 68 I HA -0.321 3.850 4.170 0.002 0.000 0.243 68 I C 2.113 178.208 176.117 -0.037 0.000 1.085 68 I CA 1.309 62.588 61.300 -0.036 0.000 1.347 68 I CB -0.180 37.786 38.000 -0.057 0.000 1.044 68 I HN 0.181 nan 8.210 nan 0.000 0.408 69 I N -0.068 120.475 120.570 -0.045 0.000 2.226 69 I HA -0.277 3.894 4.170 0.002 0.000 0.245 69 I C 2.670 178.796 176.117 0.015 0.000 1.100 69 I CA 0.949 62.234 61.300 -0.026 0.000 1.374 69 I CB -0.277 37.702 38.000 -0.036 0.000 1.057 69 I HN 0.139 nan 8.210 nan 0.000 0.413 70 R N 1.151 121.666 120.500 0.025 0.000 2.091 70 R HA -0.225 4.116 4.340 0.002 0.000 0.238 70 R C 2.024 178.336 176.300 0.020 0.000 1.136 70 R CA 1.773 57.898 56.100 0.041 0.000 0.959 70 R CB -0.552 29.770 30.300 0.035 0.000 0.856 70 R HN 0.449 nan 8.270 nan 0.000 0.437 71 E N -0.525 119.675 120.200 0.000 0.000 2.051 71 E HA -0.137 4.214 4.350 0.002 0.000 0.192 71 E C 1.745 178.325 176.600 -0.033 0.000 0.991 71 E CA 1.390 57.782 56.400 -0.015 0.000 0.799 71 E CB -0.047 29.643 29.700 -0.017 0.000 0.748 71 E HN 0.194 nan 8.360 nan 0.000 0.449 72 I N 1.136 121.687 120.570 -0.033 0.000 2.226 72 I HA -0.253 3.918 4.170 0.002 0.000 0.245 72 I C 2.406 178.466 176.117 -0.096 0.000 1.100 72 I CA 1.186 62.451 61.300 -0.058 0.000 1.374 72 I CB -1.060 36.922 38.000 -0.029 0.000 1.057 72 I HN 0.279 nan 8.210 nan 0.000 0.413 73 I N 1.234 121.800 120.570 -0.007 0.000 2.163 73 I HA -0.344 3.827 4.170 0.002 0.000 0.243 73 I C 2.228 178.270 176.117 -0.125 0.000 1.085 73 I CA 1.430 62.753 61.300 0.039 0.000 1.347 73 I CB -0.522 37.628 38.000 0.250 0.000 1.044 73 I HN 0.279 nan 8.210 nan 0.000 0.408 74 N N 0.483 119.142 118.700 -0.068 0.000 2.166 74 N HA -0.207 4.534 4.740 0.002 0.000 0.186 74 N C 1.773 177.197 175.510 -0.143 0.000 1.019 74 N CA 1.183 54.184 53.050 -0.083 0.000 0.856 74 N CB -0.328 38.138 38.487 -0.037 0.000 0.993 74 N HN 0.430 nan 8.380 nan 0.000 0.426 75 E N 0.925 121.032 120.200 -0.155 0.000 2.031 75 E HA -0.133 4.218 4.350 0.002 0.000 0.193 75 E C 1.565 178.009 176.600 -0.261 0.000 0.994 75 E CA 1.085 57.389 56.400 -0.160 0.000 0.800 75 E CB 0.166 29.788 29.700 -0.131 0.000 0.752 75 E HN 0.268 nan 8.360 nan 0.000 0.447 76 E N -0.084 119.834 120.200 -0.470 0.000 2.106 76 E HA -0.141 4.210 4.350 0.002 0.000 0.192 76 E C 1.996 178.070 176.600 -0.878 0.000 0.984 76 E CA 0.925 56.849 56.400 -0.794 0.000 0.806 76 E CB -0.216 28.597 29.700 -1.478 0.000 0.750 76 E HN 0.316 nan 8.360 nan 0.000 0.458 77 A N 1.686 123.984 122.820 -0.869 0.000 1.930 77 A HA -0.023 4.298 4.320 0.002 0.000 0.217 77 A C 2.433 179.998 177.584 -0.033 0.000 1.175 77 A CA 1.747 53.567 52.037 -0.361 0.000 0.627 77 A CB -0.460 18.462 19.000 -0.130 0.000 0.815 77 A HN 0.258 nan 8.150 nan 0.000 0.443 78 A N -0.305 122.469 122.820 -0.077 0.000 1.877 78 A HA -0.173 4.148 4.320 0.002 0.000 0.216 78 A C 1.935 179.535 177.584 0.026 0.000 1.186 78 A CA 1.726 53.759 52.037 -0.007 0.000 0.620 78 A CB -0.533 18.448 19.000 -0.032 0.000 0.822 78 A HN 0.598 nan 8.150 nan 0.000 0.443 79 E N -1.238 118.957 120.200 -0.009 0.000 2.153 79 E HA -0.192 4.159 4.350 0.002 0.000 0.194 79 E C 1.777 178.446 176.600 0.115 0.000 0.988 79 E CA 0.994 57.406 56.400 0.020 0.000 0.811 79 E CB -0.184 29.506 29.700 -0.017 0.000 0.746 79 E HN 0.849 nan 8.360 nan 0.000 0.466 80 W N 1.997 123.312 121.300 0.025 0.000 2.378 80 W HA -0.192 4.467 4.660 -0.002 0.000 0.313 80 W C 1.092 177.747 176.519 0.227 0.000 1.197 80 W CA 1.481 58.946 57.345 0.200 0.000 1.304 80 W CB -0.263 29.330 29.460 0.222 0.000 1.148 80 W HN 0.058 nan 8.180 nan 0.000 0.494 81 D N 0.624 121.228 120.400 0.340 0.000 2.123 81 D HA -0.185 4.456 4.640 0.002 0.000 0.196 81 D C 2.225 178.544 176.300 0.031 0.000 0.992 81 D CA 1.574 55.682 54.000 0.180 0.000 0.833 81 D CB -0.793 40.104 40.800 0.162 0.000 0.954 81 D HN 0.056 nan 8.370 nan 0.000 0.455 82 V N 0.620 120.540 119.914 0.010 0.000 2.720 82 V HA -0.183 3.938 4.120 0.002 0.000 0.256 82 V C 1.800 177.817 176.094 -0.129 0.000 1.082 82 V CA 1.527 63.799 62.300 -0.046 0.000 1.101 82 V CB -0.249 31.552 31.823 -0.036 0.000 0.693 82 V HN 0.259 nan 8.190 nan 0.000 0.479 83 Q N -1.490 118.179 119.800 -0.218 0.000 2.159 83 Q HA 0.202 4.543 4.340 0.002 0.000 0.217 83 Q C -0.353 175.099 176.000 -0.915 0.000 0.818 83 Q CA 0.053 55.578 55.803 -0.464 0.000 1.008 83 Q CB 0.621 29.088 28.738 -0.451 0.000 1.148 83 Q HN 0.750 nan 8.270 nan 0.000 0.491 84 H N -1.283 117.570 119.070 -0.361 0.000 2.823 84 H HA 0.147 4.703 4.556 0.000 0.000 0.222 84 H C -1.981 173.244 175.328 -0.172 0.000 1.414 84 H CA -1.350 54.483 56.048 -0.359 0.000 1.289 84 H CB 0.695 30.058 29.762 -0.664 0.000 1.970 84 H HN 0.004 nan 8.280 nan 0.000 0.517 85 P HA -0.270 nan 4.420 nan 0.000 0.229 85 P C -0.233 177.068 177.300 0.002 0.000 1.152 85 P CA 1.596 64.673 63.100 -0.038 0.000 0.915 85 P CB 0.514 32.184 31.700 -0.051 0.000 0.784 86 I N -3.045 117.533 120.570 0.014 0.000 7.806 86 I HA -0.115 4.056 4.170 0.002 0.000 0.126 86 I C -2.256 173.868 176.117 0.011 0.000 1.846 86 I CA -0.887 60.428 61.300 0.025 0.000 2.037 86 I CB -0.662 37.358 38.000 0.033 0.000 3.716 86 I HN 0.039 nan 8.210 nan 0.000 0.169 87 P HA 0.452 nan 4.420 nan 0.000 0.279 87 P C -0.498 176.810 177.300 0.012 0.000 1.252 87 P CA -0.573 62.531 63.100 0.007 0.000 0.811 87 P CB 1.156 32.861 31.700 0.008 0.000 1.035 88 A N 1.987 124.812 122.820 0.008 0.000 2.906 88 A HA 0.511 4.832 4.320 0.002 0.000 0.289 88 A C 1.150 178.741 177.584 0.013 0.000 1.675 88 A CA 0.422 52.465 52.037 0.010 0.000 1.372 88 A CB -1.784 17.220 19.000 0.006 0.000 1.091 88 A HN 0.895 nan 8.150 nan 0.000 0.579 89 G N 2.844 111.655 108.800 0.018 0.000 2.649 89 G HA2 -0.179 3.782 3.960 0.002 0.000 0.281 89 G HA3 -0.179 3.782 3.960 0.002 0.000 0.281 89 G C -2.104 172.807 174.900 0.019 0.000 1.325 89 G CA -0.135 44.978 45.100 0.021 0.000 0.916 89 G HN 0.737 nan 8.290 nan 0.000 0.562 90 P HA 0.660 nan 4.420 nan 0.000 0.276 90 P C -0.639 176.678 177.300 0.029 0.000 1.244 90 P CA -0.403 62.710 63.100 0.022 0.000 0.801 90 P CB 1.388 33.100 31.700 0.020 0.000 1.006 91 L N 2.476 123.717 121.223 0.031 0.000 2.639 91 L HA 0.400 4.741 4.340 0.002 0.000 0.264 91 L C -2.549 174.341 176.870 0.034 0.000 0.948 91 L CA -1.248 53.614 54.840 0.038 0.000 0.912 91 L CB 1.920 44.008 42.059 0.048 0.000 1.294 91 L HN 0.317 nan 8.230 nan 0.000 0.412 92 P HA 0.468 nan 4.420 nan 0.000 0.287 92 P C -0.603 176.713 177.300 0.026 0.000 1.281 92 P CA -0.449 62.667 63.100 0.027 0.000 0.781 92 P CB 1.370 33.084 31.700 0.024 0.000 0.903 93 A N 2.437 125.270 122.820 0.022 0.000 2.567 93 A HA 0.393 4.714 4.320 0.002 0.000 0.240 93 A C 1.509 179.103 177.584 0.017 0.000 1.053 93 A CA 0.818 52.867 52.037 0.020 0.000 0.755 93 A CB -1.149 17.861 19.000 0.017 0.000 0.978 93 A HN 1.078 nan 8.150 nan 0.000 0.507 94 G N 0.736 109.546 108.800 0.016 0.000 2.195 94 G HA2 -0.197 3.764 3.960 0.002 0.000 0.246 94 G HA3 -0.197 3.764 3.960 0.002 0.000 0.246 94 G C 0.204 175.110 174.900 0.011 0.000 0.984 94 G CA 0.662 45.768 45.100 0.010 0.000 0.633 94 G HN 1.421 nan 8.290 nan 0.000 0.525 95 Q N 0.390 120.203 119.800 0.022 0.000 2.293 95 Q HA 0.723 5.064 4.340 0.002 0.000 0.261 95 Q C 0.094 176.121 176.000 0.046 0.000 0.960 95 Q CA -0.980 54.840 55.803 0.029 0.000 0.882 95 Q CB 1.269 30.029 28.738 0.036 0.000 1.275 95 Q HN 0.518 nan 8.270 nan 0.000 0.445 96 L N 4.909 126.157 121.223 0.042 0.000 2.534 96 L HA 0.114 4.455 4.340 0.002 0.000 0.271 96 L C 0.136 177.125 176.870 0.199 0.000 1.178 96 L CA 0.595 55.480 54.840 0.076 0.000 0.907 96 L CB 0.150 42.190 42.059 -0.032 0.000 1.164 96 L HN 0.796 nan 8.230 nan 0.000 0.482 97 R N 3.913 124.551 120.500 0.230 0.000 2.740 97 R HA 0.009 4.350 4.340 0.002 0.000 0.263 97 R C -0.463 176.049 176.300 0.354 0.000 0.997 97 R CA -0.481 55.768 56.100 0.248 0.000 1.108 97 R CB 0.058 30.488 30.300 0.216 0.000 0.969 97 R HN 0.497 nan 8.270 nan 0.000 0.431 98 E N 2.752 123.056 120.200 0.174 0.000 2.415 98 E HA 0.122 4.473 4.350 0.002 0.000 0.262 98 E C -1.926 174.576 176.600 -0.164 0.000 1.038 98 E CA -1.964 54.446 56.400 0.017 0.000 0.921 98 E CB 0.246 29.954 29.700 0.013 0.000 0.950 98 E HN 0.527 nan 8.360 nan 0.000 0.438 99 P HA 0.163 nan 4.420 nan 0.000 0.275 99 P C -0.224 176.925 177.300 -0.252 0.000 1.227 99 P CA -0.309 62.291 63.100 -0.834 0.000 0.781 99 P CB 0.862 31.550 31.700 -1.686 0.000 0.906 100 R N 1.333 121.741 120.500 -0.153 0.000 2.700 100 R HA 0.384 4.725 4.340 0.002 0.000 0.253 100 R C 1.930 178.158 176.300 -0.121 0.000 1.091 100 R CA -0.666 55.462 56.100 0.047 0.000 1.104 100 R CB -0.779 29.567 30.300 0.077 0.000 1.202 100 R HN 0.580 nan 8.270 nan 0.000 0.532 101 G N -0.023 108.806 108.800 0.049 0.000 2.479 101 G HA2 -0.283 3.678 3.960 0.002 0.000 0.220 101 G HA3 -0.283 3.678 3.960 0.002 0.000 0.220 101 G C 1.254 176.163 174.900 0.015 0.000 1.115 101 G CA 1.289 46.400 45.100 0.018 0.000 0.757 101 G HN 0.598 nan 8.290 nan 0.000 0.560 102 S N 0.141 115.831 115.700 -0.018 0.000 2.439 102 S HA -0.025 4.446 4.470 0.002 0.000 0.224 102 S C 1.733 176.280 174.600 -0.088 0.000 1.029 102 S CA 1.109 59.292 58.200 -0.029 0.000 0.946 102 S CB -0.085 63.120 63.200 0.008 0.000 0.797 102 S HN 0.265 nan 8.310 nan 0.000 0.504 103 D N 1.845 122.182 120.400 -0.105 0.000 2.178 103 D HA -0.008 4.633 4.640 0.002 0.000 0.201 103 D C 1.879 178.046 176.300 -0.222 0.000 0.980 103 D CA 1.145 55.096 54.000 -0.081 0.000 0.842 103 D CB -0.230 40.514 40.800 -0.093 0.000 0.948 103 D HN 0.474 nan 8.370 nan 0.000 0.472 104 I N 1.172 121.473 120.570 -0.447 0.000 2.353 104 I HA -0.178 3.993 4.170 0.002 0.000 0.248 104 I C 2.383 177.999 176.117 -0.834 0.000 1.119 104 I CA 0.706 61.605 61.300 -0.668 0.000 1.417 104 I CB -0.112 37.267 38.000 -1.036 0.000 1.078 104 I HN -0.106 nan 8.210 nan 0.000 0.421 105 A N 0.321 122.684 122.820 -0.761 0.000 2.168 105 A HA 0.159 4.480 4.320 0.002 0.000 0.215 105 A C 1.895 179.080 177.584 -0.665 0.000 1.152 105 A CA 0.949 52.342 52.037 -1.074 0.000 0.716 105 A CB -0.752 18.058 19.000 -0.316 0.000 0.794 105 A HN 0.590 nan 8.150 nan 0.000 0.465 106 G N -2.101 106.485 108.800 -0.357 0.000 2.143 106 G HA2 -0.280 3.681 3.960 0.002 0.000 0.248 106 G HA3 -0.280 3.681 3.960 0.002 0.000 0.248 106 G C 0.791 175.663 174.900 -0.046 0.000 0.991 106 G CA 1.011 46.032 45.100 -0.131 0.000 0.689 106 G HN 0.448 nan 8.290 nan 0.000 0.522 107 T N 0.044 114.567 114.554 -0.053 0.000 2.852 107 T HA 0.076 4.427 4.350 0.002 0.000 0.256 107 T C 2.392 177.102 174.700 0.017 0.000 1.038 107 T CA 2.217 64.314 62.100 -0.005 0.000 1.141 107 T CB -0.130 68.737 68.868 -0.002 0.000 0.869 107 T HN 0.961 nan 8.240 nan 0.000 0.439 108 T N 0.324 114.892 114.554 0.022 0.000 3.134 108 T HA 0.364 4.715 4.350 0.002 0.000 0.260 108 T C 0.466 175.212 174.700 0.076 0.000 1.027 108 T CA -0.454 61.673 62.100 0.046 0.000 0.913 108 T CB -0.098 68.800 68.868 0.049 0.000 1.046 108 T HN 0.318 nan 8.240 nan 0.000 0.553 109 S N 0.927 116.676 115.700 0.081 0.000 2.599 109 S HA 0.728 5.199 4.470 0.002 0.000 0.294 109 S C -0.145 174.480 174.600 0.042 0.000 1.094 109 S CA -0.679 57.583 58.200 0.103 0.000 0.931 109 S CB 1.759 65.108 63.200 0.248 0.000 1.093 109 S HN 0.463 nan 8.310 nan 0.000 0.488 110 T N -1.557 112.983 114.554 -0.023 0.000 2.927 110 T HA 0.468 4.819 4.350 0.002 0.000 0.281 110 T C 1.184 175.825 174.700 -0.098 0.000 0.998 110 T CA -0.247 61.823 62.100 -0.050 0.000 1.019 110 T CB 1.142 69.960 68.868 -0.084 0.000 1.061 110 T HN 0.849 nan 8.240 nan 0.000 0.518 111 V N 1.080 120.893 119.914 -0.168 0.000 2.324 111 V HA -0.189 3.932 4.120 0.002 0.000 0.250 111 V C 2.405 178.366 176.094 -0.222 0.000 1.060 111 V CA 2.458 64.595 62.300 -0.273 0.000 1.042 111 V CB -1.004 30.397 31.823 -0.704 0.000 0.650 111 V HN 0.981 nan 8.190 nan 0.000 0.450 112 E N 0.147 120.219 120.200 -0.213 0.000 2.077 112 E HA -0.213 4.138 4.350 0.002 0.000 0.193 112 E C 2.143 178.593 176.600 -0.250 0.000 0.989 112 E CA 1.854 58.146 56.400 -0.180 0.000 0.800 112 E CB -0.232 29.378 29.700 -0.150 0.000 0.746 112 E HN 0.778 nan 8.360 nan 0.000 0.452 113 E N 0.489 120.487 120.200 -0.337 0.000 2.072 113 E HA -0.199 4.152 4.350 0.002 0.000 0.191 113 E C 2.146 178.276 176.600 -0.782 0.000 0.985 113 E CA 0.896 56.897 56.400 -0.664 0.000 0.801 113 E CB -0.133 29.126 29.700 -0.736 0.000 0.750 113 E HN 0.305 nan 8.360 nan 0.000 0.452 114 Q N 0.615 120.219 119.800 -0.328 0.000 2.096 114 Q HA -0.156 4.185 4.340 0.002 0.000 0.204 114 Q C 2.180 178.178 176.000 -0.003 0.000 0.982 114 Q CA 1.250 57.048 55.803 -0.008 0.000 0.850 114 Q CB -0.143 28.624 28.738 0.048 0.000 0.901 114 Q HN 0.323 nan 8.270 nan 0.000 0.422 115 I N 0.224 120.766 120.570 -0.047 0.000 2.394 115 I HA -0.283 3.889 4.170 0.002 0.000 0.251 115 I C 2.574 178.699 176.117 0.015 0.000 1.136 115 I CA 1.005 62.341 61.300 0.061 0.000 1.425 115 I CB -0.184 37.847 38.000 0.051 0.000 1.079 115 I HN 0.290 nan 8.210 nan 0.000 0.425 116 Q N 0.531 120.237 119.800 -0.156 0.000 2.050 116 Q HA -0.221 4.120 4.340 0.002 0.000 0.202 116 Q C 2.152 178.089 176.000 -0.105 0.000 0.980 116 Q CA 1.858 57.550 55.803 -0.185 0.000 0.840 116 Q CB -0.094 28.437 28.738 -0.346 0.000 0.898 116 Q HN 0.480 nan 8.270 nan 0.000 0.424 117 W N -0.066 121.208 121.300 -0.042 0.000 2.388 117 W HA -0.082 4.580 4.660 0.003 0.000 0.294 117 W C 2.004 178.438 176.519 -0.143 0.000 1.212 117 W CA 0.605 57.904 57.345 -0.075 0.000 1.271 117 W CB -0.542 28.866 29.460 -0.086 0.000 1.126 117 W HN 0.342 nan 8.180 nan 0.000 0.535 118 M N -1.869 117.736 119.600 0.008 0.000 2.236 118 M HA -0.083 4.399 4.480 0.002 0.000 0.266 118 M C 0.923 176.848 176.300 -0.625 0.000 1.070 118 M CA 1.597 56.706 55.300 -0.320 0.000 1.137 118 M CB -0.332 32.046 32.600 -0.369 0.000 1.378 118 M HN -0.230 nan 8.290 nan 0.000 0.426 119 F N -0.356 119.464 119.950 -0.216 0.000 2.724 119 F HA 0.232 4.760 4.527 0.003 0.000 0.310 119 F C 0.749 176.412 175.800 -0.230 0.000 1.107 119 F CA -0.782 56.992 58.000 -0.378 0.000 1.218 119 F CB 0.173 38.570 39.000 -1.004 0.000 1.042 119 F HN -0.028 nan 8.300 nan 0.000 0.540 120 R N 2.674 123.181 120.500 0.013 0.000 2.537 120 R HA 0.135 4.476 4.340 0.002 0.000 0.280 120 R C -1.914 174.415 176.300 0.048 0.000 1.058 120 R CA -0.968 55.161 56.100 0.048 0.000 1.057 120 R CB -0.055 30.280 30.300 0.059 0.000 0.973 120 R HN -0.052 nan 8.270 nan 0.000 0.438 121 P HA -0.164 nan 4.420 nan 0.000 0.222 121 P C -0.209 177.117 177.300 0.043 0.000 1.147 121 P CA 1.256 64.390 63.100 0.056 0.000 0.790 121 P CB 0.268 32.005 31.700 0.063 0.000 0.780 122 Q N 1.222 121.050 119.800 0.047 0.000 2.571 122 Q HA 0.191 4.532 4.340 0.002 0.000 0.222 122 Q C -0.498 175.531 176.000 0.048 0.000 1.167 122 Q CA -0.495 55.335 55.803 0.045 0.000 0.966 122 Q CB -0.197 28.570 28.738 0.048 0.000 1.274 122 Q HN 0.060 nan 8.270 nan 0.000 0.552 123 N N 1.670 120.391 118.700 0.036 0.000 2.648 123 N HA -0.117 4.624 4.740 0.002 0.000 0.265 123 N C -2.622 172.911 175.510 0.038 0.000 1.100 123 N CA 0.287 53.356 53.050 0.033 0.000 0.715 123 N CB -0.987 37.523 38.487 0.039 0.000 0.881 123 N HN 0.450 nan 8.380 nan 0.000 0.548 124 P HA 0.017 nan 4.420 nan 0.000 0.269 124 P C -0.075 177.223 177.300 -0.004 0.000 1.211 124 P CA 0.046 63.144 63.100 -0.003 0.000 0.781 124 P CB 0.773 32.422 31.700 -0.085 0.000 0.877 125 V N 3.877 123.794 119.914 0.005 0.000 2.409 125 V HA 0.233 4.354 4.120 0.002 0.000 0.290 125 V C -1.973 174.071 176.094 -0.084 0.000 1.017 125 V CA -1.666 60.614 62.300 -0.033 0.000 0.841 125 V CB 1.783 33.555 31.823 -0.084 0.000 1.003 125 V HN 0.504 nan 8.190 nan 0.000 0.426 126 P HA 0.072 nan 4.420 nan 0.000 0.237 126 P C 1.133 178.323 177.300 -0.183 0.000 1.788 126 P CA 0.080 63.083 63.100 -0.162 0.000 1.061 126 P CB 0.768 32.383 31.700 -0.143 0.000 1.967 127 V N 1.051 120.852 119.914 -0.188 0.000 2.392 127 V HA -0.142 3.979 4.120 0.002 0.000 0.249 127 V C 2.294 178.239 176.094 -0.248 0.000 1.059 127 V CA 2.284 64.411 62.300 -0.288 0.000 1.051 127 V CB -2.086 29.601 31.823 -0.227 0.000 0.658 127 V HN 0.299 nan 8.190 nan 0.000 0.455 128 G N 0.471 109.194 108.800 -0.129 0.000 2.418 128 G HA2 -0.255 3.706 3.960 0.002 0.000 0.217 128 G HA3 -0.255 3.706 3.960 0.002 0.000 0.217 128 G C 1.368 176.210 174.900 -0.096 0.000 1.158 128 G CA 1.046 46.108 45.100 -0.064 0.000 0.771 128 G HN 0.577 nan 8.290 nan 0.000 0.545 129 N N 0.380 119.003 118.700 -0.129 0.000 2.331 129 N HA 0.035 4.776 4.740 0.002 0.000 0.180 129 N C 2.123 177.546 175.510 -0.146 0.000 1.019 129 N CA 0.417 53.396 53.050 -0.118 0.000 0.881 129 N CB -0.117 38.311 38.487 -0.098 0.000 0.972 129 N HN 0.370 nan 8.380 nan 0.000 0.435 130 I N -0.369 120.054 120.570 -0.244 0.000 2.233 130 I HA -0.268 3.903 4.170 0.002 0.000 0.243 130 I C 2.054 177.785 176.117 -0.644 0.000 1.093 130 I CA 0.881 61.957 61.300 -0.373 0.000 1.380 130 I CB -0.262 37.423 38.000 -0.524 0.000 1.067 130 I HN 0.041 nan 8.210 nan 0.000 0.413 131 Y N 2.150 121.936 120.300 -0.857 0.000 2.165 131 Y HA -0.252 4.299 4.550 0.002 0.000 0.286 131 Y C 2.647 178.393 175.900 -0.257 0.000 1.155 131 Y CA 1.504 59.141 58.100 -0.771 0.000 1.164 131 Y CB -0.515 37.644 38.460 -0.502 0.000 0.978 131 Y HN 0.026 nan 8.280 nan 0.000 0.513 132 R N -0.483 119.948 120.500 -0.115 0.000 2.105 132 R HA -0.175 4.166 4.340 0.002 0.000 0.239 132 R C 2.503 178.861 176.300 0.096 0.000 1.135 132 R CA 1.426 57.534 56.100 0.014 0.000 0.967 132 R CB -0.272 30.008 30.300 -0.034 0.000 0.861 132 R HN 0.279 nan 8.270 nan 0.000 0.442 133 R N -0.322 120.210 120.500 0.054 0.000 2.083 133 R HA -0.181 4.160 4.340 0.002 0.000 0.237 133 R C 1.886 178.351 176.300 0.276 0.000 1.137 133 R CA 1.680 57.877 56.100 0.161 0.000 0.951 133 R CB -0.191 30.228 30.300 0.198 0.000 0.851 133 R HN 0.296 nan 8.270 nan 0.000 0.434 134 W N 0.455 121.780 121.300 0.042 0.000 2.363 134 W HA -0.099 4.564 4.660 0.006 0.000 0.296 134 W C 1.934 178.426 176.519 -0.045 0.000 1.212 134 W CA 0.193 57.557 57.345 0.033 0.000 1.260 134 W CB -0.554 28.970 29.460 0.106 0.000 1.131 134 W HN 0.082 nan 8.180 nan 0.000 0.530 135 I N -0.055 120.564 120.570 0.082 0.000 2.277 135 I HA -0.228 3.943 4.170 0.002 0.000 0.243 135 I C 2.370 178.394 176.117 -0.154 0.000 1.094 135 I CA 1.333 62.528 61.300 -0.174 0.000 1.393 135 I CB -1.660 36.026 38.000 -0.524 0.000 1.078 135 I HN 0.110 nan 8.210 nan 0.000 0.417 136 Q N 1.564 121.362 119.800 -0.003 0.000 2.029 136 Q HA -0.243 4.099 4.340 0.002 0.000 0.209 136 Q C 2.314 178.338 176.000 0.041 0.000 0.999 136 Q CA 2.527 58.371 55.803 0.068 0.000 0.857 136 Q CB -0.276 28.562 28.738 0.167 0.000 0.926 136 Q HN 0.481 nan 8.270 nan 0.000 0.415 137 I N 0.442 121.052 120.570 0.066 0.000 2.248 137 I HA -0.245 3.926 4.170 0.002 0.000 0.248 137 I C 2.369 178.492 176.117 0.011 0.000 1.107 137 I CA 1.210 62.538 61.300 0.047 0.000 1.373 137 I CB -0.711 37.324 38.000 0.059 0.000 1.055 137 I HN 0.454 nan 8.210 nan 0.000 0.418 138 G N 0.844 109.640 108.800 -0.007 0.000 2.408 138 G HA2 -0.155 3.806 3.960 0.002 0.000 0.217 138 G HA3 -0.155 3.806 3.960 0.002 0.000 0.217 138 G C 1.721 176.582 174.900 -0.066 0.000 1.150 138 G CA 0.397 45.473 45.100 -0.040 0.000 0.776 138 G HN 0.279 nan 8.290 nan 0.000 0.542 139 L N -0.254 120.930 121.223 -0.065 0.000 2.141 139 L HA -0.069 4.272 4.340 0.002 0.000 0.209 139 L C 3.109 179.980 176.870 0.000 0.000 1.094 139 L CA 0.911 55.733 54.840 -0.029 0.000 0.763 139 L CB -0.261 41.792 42.059 -0.010 0.000 0.908 139 L HN 0.277 nan 8.230 nan 0.000 0.437 140 Q N -0.405 119.400 119.800 0.010 0.000 2.167 140 Q HA -0.229 4.112 4.340 0.002 0.000 0.202 140 Q C 2.124 178.127 176.000 0.005 0.000 0.970 140 Q CA 1.260 57.076 55.803 0.022 0.000 0.855 140 Q CB 0.048 28.805 28.738 0.032 0.000 0.911 140 Q HN 0.349 nan 8.270 nan 0.000 0.438 141 K N 0.083 120.475 120.400 -0.014 0.000 2.076 141 K HA -0.097 4.224 4.320 0.002 0.000 0.204 141 K C 2.097 178.676 176.600 -0.035 0.000 1.051 141 K CA 1.012 57.288 56.287 -0.018 0.000 0.949 141 K CB -0.032 32.454 32.500 -0.023 0.000 0.726 141 K HN 0.197 nan 8.250 nan 0.000 0.443 142 C N 0.352 119.587 119.300 -0.108 0.000 2.385 142 C HA -0.150 4.311 4.460 0.002 0.000 0.275 142 C C 2.536 177.458 174.990 -0.115 0.000 1.207 142 C CA 0.873 59.746 59.018 -0.242 0.000 1.760 142 C CB -0.816 26.556 27.740 -0.612 0.000 2.051 142 C HN 0.325 nan 8.230 nan 0.000 0.467 143 V N 0.563 120.453 119.914 -0.041 0.000 2.343 143 V HA -0.212 3.909 4.120 0.002 0.000 0.247 143 V C 2.739 178.866 176.094 0.055 0.000 1.051 143 V CA 1.921 64.239 62.300 0.029 0.000 1.036 143 V CB -0.774 31.075 31.823 0.043 0.000 0.654 143 V HN 0.483 nan 8.190 nan 0.000 0.451 144 R N -0.351 120.172 120.500 0.039 0.000 2.070 144 R HA -0.105 4.236 4.340 0.002 0.000 0.233 144 R C 2.189 178.522 176.300 0.056 0.000 1.137 144 R CA 1.928 58.052 56.100 0.040 0.000 0.945 144 R CB -0.201 30.114 30.300 0.024 0.000 0.845 144 R HN 0.446 nan 8.270 nan 0.000 0.430 145 M N -1.222 118.419 119.600 0.068 0.000 2.476 145 M HA 0.018 4.499 4.480 0.002 0.000 0.262 145 M C 0.521 176.884 176.300 0.104 0.000 1.111 145 M CA 0.305 55.646 55.300 0.068 0.000 1.127 145 M CB 0.015 32.642 32.600 0.046 0.000 1.376 145 M HN 0.035 nan 8.290 nan 0.000 0.465 146 Y N 0.000 120.273 120.300 -0.044 0.000 2.660 146 Y HA 0.000 4.545 4.550 -0.009 0.000 0.201 146 Y CA 0.000 58.081 58.100 -0.031 0.000 1.940 146 Y CB 0.000 38.453 38.460 -0.012 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758