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 2z10_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWAFPERFEG RHVRLEPLAL AHLPAFLRHY DPEVYRFLSR APVAPTEEAL DATA SEQUENCE RAHLEGLLGE PGRVNWAILF GKEVAGRISV IAPEPEHAKL ELGTMLFKPF DATA SEQUENCE WGSPANKEAK XLLLRHAFEV LRAERVQFKV DLRNERSQRA LEALGAVREG DATA SEQUENCE VLRKNRRLPD GAFRDDVVYS VLKEEWPGVK ARLEARLY 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 0.000 176.386 176.300 0.144 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 W N 2.440 123.751 121.300 0.019 0.000 2.261 2 W HA 0.696 5.357 4.660 0.002 0.000 0.323 2 W C -0.045 176.453 176.519 -0.036 0.000 1.243 2 W CA -0.594 56.711 57.345 -0.066 0.000 1.210 2 W CB 1.110 30.477 29.460 -0.155 0.000 1.149 2 W HN 0.746 nan 8.180 nan 0.000 0.562 3 A N 4.151 127.035 122.820 0.108 0.000 2.317 3 A HA 0.812 5.133 4.320 0.002 0.000 0.327 3 A C -1.421 176.150 177.584 -0.021 0.000 1.178 3 A CA -0.422 51.681 52.037 0.110 0.000 0.817 3 A CB 0.470 19.522 19.000 0.086 0.000 1.189 3 A HN 0.427 nan 8.150 nan 0.000 0.489 4 F N 1.408 121.466 119.950 0.179 0.000 2.556 4 F HA 0.586 5.115 4.527 0.002 0.000 0.327 4 F C -1.951 173.837 175.800 -0.021 0.000 1.059 4 F CA -1.995 56.046 58.000 0.068 0.000 0.953 4 F CB 1.526 40.752 39.000 0.377 0.000 1.227 4 F HN 0.351 nan 8.300 nan 0.000 0.478 5 P HA 0.191 nan 4.420 nan 0.000 0.275 5 P C -0.018 177.374 177.300 0.154 0.000 1.228 5 P CA -0.168 62.809 63.100 -0.205 0.000 0.786 5 P CB 0.823 32.025 31.700 -0.829 0.000 0.927 6 E N 0.879 121.156 120.200 0.128 0.000 2.107 6 E HA -0.058 4.294 4.350 0.002 0.000 0.191 6 E C 0.241 177.059 176.600 0.363 0.000 0.982 6 E CA 0.909 57.459 56.400 0.249 0.000 0.809 6 E CB 0.153 29.922 29.700 0.114 0.000 0.756 6 E HN 0.380 nan 8.360 nan 0.000 0.459 7 R N -0.275 120.295 120.500 0.118 0.000 2.750 7 R HA 0.488 4.829 4.340 0.002 0.000 0.281 7 R C -1.196 175.044 176.300 -0.101 0.000 0.972 7 R CA -0.537 55.641 56.100 0.130 0.000 0.912 7 R CB 1.524 31.886 30.300 0.104 0.000 1.187 7 R HN -0.124 nan 8.270 nan 0.000 0.464 8 F N 0.225 120.172 119.950 -0.004 0.000 2.563 8 F HA 0.333 4.861 4.527 0.002 0.000 0.316 8 F C -0.020 175.777 175.800 -0.005 0.000 1.076 8 F CA -0.857 57.114 58.000 -0.048 0.000 0.921 8 F CB 2.425 41.336 39.000 -0.147 0.000 1.209 8 F HN 0.346 nan 8.300 nan 0.000 0.462 9 E N 1.088 121.405 120.200 0.195 0.000 2.191 9 E HA 0.613 4.965 4.350 0.002 0.000 0.263 9 E C -0.392 176.282 176.600 0.123 0.000 0.881 9 E CA -0.339 56.137 56.400 0.127 0.000 0.757 9 E CB 1.483 31.228 29.700 0.075 0.000 1.147 9 E HN 0.735 nan 8.360 nan 0.000 0.414 10 G N 2.627 111.500 108.800 0.122 0.000 2.887 10 G HA2 0.202 4.164 3.960 0.002 0.000 0.277 10 G HA3 0.202 4.164 3.960 0.002 0.000 0.277 10 G C 0.218 175.173 174.900 0.090 0.000 1.346 10 G CA -0.581 44.599 45.100 0.134 0.000 1.058 10 G HN 0.562 nan 8.290 nan 0.000 0.535 11 R N -1.705 118.850 120.500 0.091 0.000 2.127 11 R HA 0.061 4.402 4.340 0.002 0.000 0.217 11 R C 1.589 177.804 176.300 -0.142 0.000 1.074 11 R CA 1.033 57.085 56.100 -0.079 0.000 0.991 11 R CB -0.097 30.113 30.300 -0.151 0.000 0.895 11 R HN 0.670 nan 8.270 nan 0.000 0.450 12 H N -1.052 118.141 119.070 0.205 0.000 2.615 12 H HA 0.147 4.704 4.556 0.002 0.000 0.275 12 H C 0.659 176.140 175.328 0.254 0.000 0.981 12 H CA 0.835 57.022 56.048 0.232 0.000 1.252 12 H CB 0.762 30.709 29.762 0.309 0.000 1.447 12 H HN 0.117 nan 8.280 nan 0.000 0.498 13 V N 0.042 120.152 119.914 0.328 0.000 3.141 13 V HA 0.652 4.774 4.120 0.002 0.000 0.312 13 V C -0.433 175.752 176.094 0.152 0.000 1.157 13 V CA -1.302 61.145 62.300 0.245 0.000 1.041 13 V CB 3.169 35.111 31.823 0.198 0.000 1.071 13 V HN 0.337 nan 8.190 nan 0.000 0.441 14 R N 1.784 122.360 120.500 0.126 0.000 2.744 14 R HA 0.842 5.183 4.340 0.002 0.000 0.279 14 R C -1.728 174.644 176.300 0.120 0.000 0.977 14 R CA -0.947 55.226 56.100 0.122 0.000 0.906 14 R CB 2.128 32.497 30.300 0.114 0.000 1.197 14 R HN 0.749 nan 8.270 nan 0.000 0.463 15 L N 1.632 122.949 121.223 0.156 0.000 2.334 15 L HA 0.553 4.895 4.340 0.002 0.000 0.276 15 L C -0.189 176.878 176.870 0.329 0.000 1.014 15 L CA -0.782 54.172 54.840 0.191 0.000 0.815 15 L CB 1.886 43.975 42.059 0.051 0.000 1.268 15 L HN 0.866 nan 8.230 nan 0.000 0.428 16 E N 2.032 122.460 120.200 0.380 0.000 2.408 16 E HA 0.539 4.890 4.350 0.002 0.000 0.275 16 E C -2.911 173.901 176.600 0.352 0.000 0.935 16 E CA -2.499 54.125 56.400 0.373 0.000 0.775 16 E CB 2.152 32.010 29.700 0.264 0.000 1.277 16 E HN 0.161 nan 8.360 nan 0.000 0.455 17 P HA -0.023 nan 4.420 nan 0.000 0.264 17 P C -0.586 176.765 177.300 0.085 0.000 1.193 17 P CA -0.265 62.809 63.100 -0.043 0.000 0.763 17 P CB 0.243 31.911 31.700 -0.053 0.000 0.810 18 L N 3.719 124.929 121.223 -0.022 0.000 2.456 18 L HA 0.460 4.801 4.340 0.002 0.000 0.272 18 L C 0.099 177.096 176.870 0.212 0.000 1.189 18 L CA 0.639 55.539 54.840 0.100 0.000 0.846 18 L CB -0.326 41.754 42.059 0.036 0.000 1.111 18 L HN 0.528 nan 8.230 nan 0.000 0.475 19 A N 4.082 127.185 122.820 0.472 0.000 2.588 19 A HA 0.457 4.778 4.320 0.002 0.000 0.290 19 A C 0.437 178.107 177.584 0.143 0.000 1.136 19 A CA -0.619 51.532 52.037 0.191 0.000 0.681 19 A CB 0.571 19.617 19.000 0.076 0.000 1.282 19 A HN 0.743 nan 8.150 nan 0.000 0.421 20 L N 0.358 121.602 121.223 0.035 0.000 2.191 20 L HA -0.174 4.167 4.340 0.002 0.000 0.212 20 L C 2.738 179.613 176.870 0.009 0.000 1.103 20 L CA 1.617 56.464 54.840 0.013 0.000 0.769 20 L CB -0.426 41.626 42.059 -0.013 0.000 0.908 20 L HN 0.899 nan 8.230 nan 0.000 0.438 21 A N -0.825 121.958 122.820 -0.061 0.000 2.125 21 A HA -0.211 4.111 4.320 0.002 0.000 0.219 21 A C 1.693 179.202 177.584 -0.124 0.000 1.156 21 A CA 1.277 53.241 52.037 -0.122 0.000 0.671 21 A CB -0.788 18.090 19.000 -0.203 0.000 0.794 21 A HN 0.511 nan 8.150 nan 0.000 0.459 22 H N -1.785 117.385 119.070 0.166 0.000 2.548 22 H HA 0.138 4.696 4.556 0.002 0.000 0.265 22 H C 1.682 177.250 175.328 0.400 0.000 0.969 22 H CA 0.345 56.563 56.048 0.283 0.000 1.155 22 H CB 0.162 30.149 29.762 0.374 0.000 1.394 22 H HN 0.394 nan 8.280 nan 0.000 0.570 23 L N 1.825 123.244 121.223 0.326 0.000 2.051 23 L HA -0.117 4.225 4.340 0.002 0.000 0.214 23 L C -0.924 176.140 176.870 0.324 0.000 1.076 23 L CA 1.822 56.835 54.840 0.288 0.000 0.758 23 L CB -0.829 41.285 42.059 0.092 0.000 0.890 23 L HN 0.124 nan 8.230 nan 0.000 0.433 24 P HA -0.194 nan 4.420 nan 0.000 0.216 24 P C 1.554 178.931 177.300 0.129 0.000 1.150 24 P CA 2.034 65.215 63.100 0.135 0.000 0.843 24 P CB -0.213 31.541 31.700 0.090 0.000 0.787 25 A N -1.612 121.338 122.820 0.217 0.000 1.933 25 A HA -0.175 4.146 4.320 0.002 0.000 0.218 25 A C 1.939 179.442 177.584 -0.136 0.000 1.175 25 A CA 1.397 53.499 52.037 0.108 0.000 0.628 25 A CB -1.779 17.377 19.000 0.259 0.000 0.814 25 A HN 0.121 nan 8.150 nan 0.000 0.444 26 F N 0.017 119.999 119.950 0.053 0.000 2.234 26 F HA -0.053 4.475 4.527 0.002 0.000 0.299 26 F C 2.003 177.799 175.800 -0.006 0.000 1.087 26 F CA 1.064 59.102 58.000 0.063 0.000 1.340 26 F CB -0.217 38.983 39.000 0.334 0.000 1.031 26 F HN 0.101 nan 8.300 nan 0.000 0.500 27 L N -0.652 120.673 121.223 0.171 0.000 2.240 27 L HA -0.060 4.282 4.340 0.002 0.000 0.211 27 L C 2.209 179.047 176.870 -0.054 0.000 1.106 27 L CA 0.896 55.774 54.840 0.063 0.000 0.793 27 L CB -0.526 41.556 42.059 0.039 0.000 0.927 27 L HN 0.036 nan 8.230 nan 0.000 0.446 28 R N -0.898 119.481 120.500 -0.201 0.000 2.193 28 R HA 0.027 4.369 4.340 0.002 0.000 0.213 28 R C 0.176 176.094 176.300 -0.637 0.000 1.055 28 R CA 0.586 56.430 56.100 -0.428 0.000 0.995 28 R CB 0.154 30.107 30.300 -0.580 0.000 0.893 28 R HN 0.403 nan 8.270 nan 0.000 0.459 29 H N -0.872 118.063 119.070 -0.225 0.000 2.439 29 H HA 0.083 4.640 4.556 0.002 0.000 0.230 29 H C -1.461 173.795 175.328 -0.120 0.000 1.420 29 H CA -0.668 55.231 56.048 -0.248 0.000 1.305 29 H CB -0.167 29.317 29.762 -0.463 0.000 1.667 29 H HN 0.057 nan 8.280 nan 0.000 0.515 30 Y N 2.170 122.479 120.300 0.015 0.000 2.313 30 Y HA 0.350 4.902 4.550 0.002 0.000 0.332 30 Y C -0.476 175.485 175.900 0.101 0.000 1.071 30 Y CA -0.432 57.741 58.100 0.123 0.000 1.169 30 Y CB 0.883 39.389 38.460 0.076 0.000 1.192 30 Y HN 0.288 nan 8.280 nan 0.000 0.487 31 D N 8.462 128.351 120.400 -0.853 0.000 2.764 31 D HA 0.206 4.848 4.640 0.002 0.000 0.227 31 D C -2.328 173.578 176.300 -0.658 0.000 1.347 31 D CA -1.901 51.726 54.000 -0.621 0.000 0.953 31 D CB 2.530 43.127 40.800 -0.338 0.000 1.476 31 D HN 0.328 nan 8.370 nan 0.000 0.585 32 P HA -0.159 nan 4.420 nan 0.000 0.219 32 P C 1.069 178.324 177.300 -0.074 0.000 1.146 32 P CA 0.851 63.856 63.100 -0.158 0.000 0.808 32 P CB 0.575 32.273 31.700 -0.002 0.000 0.779 33 E N 0.104 120.234 120.200 -0.117 0.000 2.153 33 E HA -0.102 4.250 4.350 0.002 0.000 0.194 33 E C 1.851 178.463 176.600 0.021 0.000 0.988 33 E CA 0.655 57.018 56.400 -0.062 0.000 0.811 33 E CB -0.226 29.465 29.700 -0.015 0.000 0.746 33 E HN -0.011 nan 8.360 nan 0.000 0.466 34 V N 0.235 120.127 119.914 -0.036 0.000 2.594 34 V HA -0.221 3.901 4.120 0.002 0.000 0.253 34 V C 1.164 177.123 176.094 -0.224 0.000 1.069 34 V CA 1.596 63.872 62.300 -0.041 0.000 1.082 34 V CB -0.421 31.250 31.823 -0.253 0.000 0.680 34 V HN 0.383 nan 8.190 nan 0.000 0.469 35 Y N -0.256 120.050 120.300 0.010 0.000 2.444 35 Y HA 0.161 4.713 4.550 0.002 0.000 0.249 35 Y C 2.307 178.168 175.900 -0.064 0.000 1.134 35 Y CA -0.120 57.980 58.100 0.001 0.000 1.261 35 Y CB -0.178 38.267 38.460 -0.025 0.000 1.143 35 Y HN 0.210 nan 8.280 nan 0.000 0.523 36 R N -0.215 120.225 120.500 -0.100 0.000 2.200 36 R HA -0.128 4.213 4.340 0.002 0.000 0.234 36 R C 0.137 176.210 176.300 -0.378 0.000 1.127 36 R CA 1.643 57.544 56.100 -0.330 0.000 0.989 36 R CB -0.785 29.148 30.300 -0.612 0.000 0.869 36 R HN 0.200 nan 8.270 nan 0.000 0.459 37 F N 1.184 121.199 119.950 0.109 0.000 2.684 37 F HA 0.445 4.973 4.527 0.002 0.000 0.298 37 F C 0.074 175.935 175.800 0.102 0.000 1.120 37 F CA -0.591 57.462 58.000 0.089 0.000 1.332 37 F CB 0.365 39.401 39.000 0.060 0.000 0.986 37 F HN -0.143 nan 8.300 nan 0.000 0.524 38 L N -0.224 121.142 121.223 0.239 0.000 2.333 38 L HA 0.516 4.858 4.340 0.002 0.000 0.269 38 L C 0.489 177.485 176.870 0.210 0.000 1.010 38 L CA -1.113 53.869 54.840 0.237 0.000 0.818 38 L CB 2.060 44.288 42.059 0.281 0.000 1.306 38 L HN 0.043 nan 8.230 nan 0.000 0.430 39 S N 1.002 116.819 115.700 0.195 0.000 2.603 39 S HA 0.349 4.820 4.470 0.002 0.000 0.268 39 S C 0.448 175.163 174.600 0.191 0.000 1.317 39 S CA -0.588 57.706 58.200 0.157 0.000 1.012 39 S CB 0.869 64.143 63.200 0.125 0.000 0.926 39 S HN 0.689 nan 8.310 nan 0.000 0.539 40 R N -0.350 120.236 120.500 0.143 0.000 3.333 40 R HA -0.169 4.172 4.340 0.002 0.000 0.256 40 R C 0.402 176.847 176.300 0.242 0.000 1.010 40 R CA 0.507 56.701 56.100 0.157 0.000 0.680 40 R CB -2.546 27.836 30.300 0.137 0.000 1.102 40 R HN 0.930 nan 8.270 nan 0.000 0.440 41 A N 1.219 124.131 122.820 0.153 0.000 2.425 41 A HA 0.381 4.702 4.320 0.002 0.000 0.242 41 A C -1.724 175.832 177.584 -0.047 0.000 1.077 41 A CA -0.955 51.117 52.037 0.059 0.000 0.781 41 A CB 0.105 19.154 19.000 0.081 0.000 1.020 41 A HN 0.007 nan 8.150 nan 0.000 0.494 42 P HA 0.064 nan 4.420 nan 0.000 0.262 42 P C 0.955 178.182 177.300 -0.122 0.000 1.182 42 P CA 0.194 63.157 63.100 -0.228 0.000 0.761 42 P CB 0.461 31.900 31.700 -0.436 0.000 0.795 43 V N 0.985 120.847 119.914 -0.087 0.000 3.380 43 V HA 0.374 4.495 4.120 0.002 0.000 0.268 43 V C 0.589 176.638 176.094 -0.076 0.000 1.168 43 V CA 1.138 63.403 62.300 -0.058 0.000 1.156 43 V CB -1.148 30.649 31.823 -0.043 0.000 0.785 43 V HN 0.567 nan 8.190 nan 0.000 0.487 44 A N 0.489 123.225 122.820 -0.139 0.000 2.608 44 A HA 0.729 5.051 4.320 0.002 0.000 0.292 44 A C -3.032 174.333 177.584 -0.365 0.000 1.066 44 A CA -0.886 51.049 52.037 -0.170 0.000 0.676 44 A CB 0.997 19.920 19.000 -0.128 0.000 1.277 44 A HN 0.039 nan 8.150 nan 0.000 0.413 45 P HA 0.161 nan 4.420 nan 0.000 0.228 45 P C -0.028 177.007 177.300 -0.442 0.000 1.748 45 P CA 0.530 63.168 63.100 -0.770 0.000 0.909 45 P CB -0.615 30.858 31.700 -0.377 0.000 1.882 46 T N -4.102 110.236 114.554 -0.360 0.000 2.916 46 T HA 0.259 4.610 4.350 0.002 0.000 0.292 46 T C 1.058 175.658 174.700 -0.166 0.000 1.064 46 T CA -0.743 61.234 62.100 -0.205 0.000 1.011 46 T CB 2.360 71.141 68.868 -0.146 0.000 1.152 46 T HN 0.032 nan 8.240 nan 0.000 0.510 47 E N 0.390 120.528 120.200 -0.104 0.000 2.110 47 E HA -0.200 4.151 4.350 0.002 0.000 0.193 47 E C 1.480 178.039 176.600 -0.069 0.000 0.988 47 E CA 1.535 57.893 56.400 -0.069 0.000 0.804 47 E CB -0.076 29.597 29.700 -0.044 0.000 0.745 47 E HN 0.769 nan 8.360 nan 0.000 0.458 48 E N 0.492 120.649 120.200 -0.072 0.000 2.077 48 E HA -0.160 4.191 4.350 0.002 0.000 0.193 48 E C 1.896 178.452 176.600 -0.072 0.000 0.989 48 E CA 1.421 57.783 56.400 -0.063 0.000 0.800 48 E CB -0.248 29.418 29.700 -0.057 0.000 0.746 48 E HN 0.415 nan 8.360 nan 0.000 0.452 49 A N 0.312 123.072 122.820 -0.099 0.000 1.930 49 A HA -0.099 4.222 4.320 0.002 0.000 0.217 49 A C 2.151 179.675 177.584 -0.101 0.000 1.175 49 A CA 0.985 52.958 52.037 -0.108 0.000 0.627 49 A CB -0.519 18.387 19.000 -0.157 0.000 0.815 49 A HN 0.175 nan 8.150 nan 0.000 0.443 50 L N -1.161 119.992 121.223 -0.117 0.000 2.109 50 L HA -0.091 4.250 4.340 0.002 0.000 0.207 50 L C 2.720 179.558 176.870 -0.054 0.000 1.086 50 L CA 1.422 56.220 54.840 -0.069 0.000 0.760 50 L CB -0.376 41.671 42.059 -0.020 0.000 0.910 50 L HN 0.444 nan 8.230 nan 0.000 0.437 51 R N 0.407 120.870 120.500 -0.062 0.000 2.083 51 R HA -0.206 4.136 4.340 0.002 0.000 0.237 51 R C 2.314 178.572 176.300 -0.070 0.000 1.137 51 R CA 1.565 57.622 56.100 -0.072 0.000 0.951 51 R CB -0.271 29.997 30.300 -0.053 0.000 0.851 51 R HN 0.336 nan 8.270 nan 0.000 0.434 52 A N 0.089 122.880 122.820 -0.048 0.000 1.883 52 A HA -0.255 4.066 4.320 0.002 0.000 0.217 52 A C 1.992 179.557 177.584 -0.031 0.000 1.186 52 A CA 1.944 53.958 52.037 -0.038 0.000 0.624 52 A CB -0.957 18.027 19.000 -0.026 0.000 0.822 52 A HN 0.677 nan 8.150 nan 0.000 0.444 53 H N -0.666 118.348 119.070 -0.094 0.000 2.319 53 H HA -0.116 4.441 4.556 0.002 0.000 0.299 53 H C 1.794 177.070 175.328 -0.087 0.000 1.092 53 H CA 1.936 57.942 56.048 -0.069 0.000 1.302 53 H CB -0.278 29.438 29.762 -0.077 0.000 1.373 53 H HN 0.315 nan 8.280 nan 0.000 0.497 54 L N 0.943 122.030 121.223 -0.225 0.000 2.046 54 L HA -0.099 4.242 4.340 0.002 0.000 0.208 54 L C 1.973 178.710 176.870 -0.223 0.000 1.077 54 L CA 1.908 56.546 54.840 -0.337 0.000 0.747 54 L CB -0.687 41.106 42.059 -0.445 0.000 0.896 54 L HN 0.411 nan 8.230 nan 0.000 0.432 55 E N -0.637 119.470 120.200 -0.156 0.000 2.153 55 E HA -0.168 4.184 4.350 0.002 0.000 0.194 55 E C 2.072 178.604 176.600 -0.114 0.000 0.988 55 E CA 0.909 57.243 56.400 -0.110 0.000 0.811 55 E CB -0.480 29.173 29.700 -0.078 0.000 0.746 55 E HN 0.700 nan 8.360 nan 0.000 0.466 56 G N 1.280 109.994 108.800 -0.143 0.000 2.418 56 G HA2 -0.233 3.729 3.960 0.002 0.000 0.217 56 G HA3 -0.233 3.729 3.960 0.002 0.000 0.217 56 G C 1.568 176.383 174.900 -0.143 0.000 1.158 56 G CA 0.463 45.486 45.100 -0.130 0.000 0.771 56 G HN 0.087 nan 8.290 nan 0.000 0.545 57 L N -0.017 121.079 121.223 -0.212 0.000 2.017 57 L HA -0.026 4.315 4.340 0.002 0.000 0.208 57 L C 2.841 179.649 176.870 -0.104 0.000 1.073 57 L CA 0.716 55.465 54.840 -0.152 0.000 0.745 57 L CB -0.454 41.513 42.059 -0.153 0.000 0.894 57 L HN 0.177 nan 8.230 nan 0.000 0.432 58 L N -0.569 120.592 121.223 -0.103 0.000 2.291 58 L HA -0.051 4.291 4.340 0.002 0.000 0.214 58 L C 2.319 179.145 176.870 -0.074 0.000 1.120 58 L CA 0.940 55.730 54.840 -0.084 0.000 0.799 58 L CB -0.776 41.240 42.059 -0.071 0.000 0.925 58 L HN 0.301 nan 8.230 nan 0.000 0.446 59 G N -0.886 107.872 108.800 -0.070 0.000 2.986 59 G HA2 -0.063 3.898 3.960 0.002 0.000 0.213 59 G HA3 -0.063 3.898 3.960 0.002 0.000 0.213 59 G C 0.503 175.375 174.900 -0.046 0.000 1.156 59 G CA -0.341 44.727 45.100 -0.054 0.000 0.763 59 G HN 0.299 nan 8.290 nan 0.000 0.547 60 E N 1.709 121.879 120.200 -0.050 0.000 2.351 60 E HA 0.183 4.534 4.350 0.002 0.000 0.266 60 E C -2.205 174.375 176.600 -0.034 0.000 1.031 60 E CA -1.791 54.587 56.400 -0.037 0.000 0.911 60 E CB 0.719 30.398 29.700 -0.034 0.000 0.986 60 E HN 0.015 nan 8.360 nan 0.000 0.446 61 P HA 0.007 nan 4.420 nan 0.000 0.262 61 P C 0.446 177.734 177.300 -0.020 0.000 1.182 61 P CA 1.089 64.176 63.100 -0.021 0.000 0.761 61 P CB 0.667 32.358 31.700 -0.015 0.000 0.795 62 G N 2.290 111.078 108.800 -0.019 0.000 2.245 62 G HA2 -0.340 3.622 3.960 0.002 0.000 0.264 62 G HA3 -0.340 3.622 3.960 0.002 0.000 0.264 62 G C 0.503 175.390 174.900 -0.021 0.000 0.985 62 G CA 0.107 45.202 45.100 -0.009 0.000 0.625 62 G HN 0.701 nan 8.290 nan 0.000 0.536 63 R N 0.279 120.753 120.500 -0.043 0.000 2.491 63 R HA 0.478 4.820 4.340 0.002 0.000 0.283 63 R C -0.323 175.895 176.300 -0.138 0.000 1.072 63 R CA -0.064 55.993 56.100 -0.071 0.000 1.048 63 R CB 0.608 30.872 30.300 -0.061 0.000 0.983 63 R HN 0.115 nan 8.270 nan 0.000 0.450 64 V N 5.366 125.152 119.914 -0.213 0.000 2.448 64 V HA 0.359 4.481 4.120 0.002 0.000 0.295 64 V C -0.467 175.309 176.094 -0.530 0.000 1.025 64 V CA -0.917 61.118 62.300 -0.442 0.000 0.859 64 V CB 1.672 33.148 31.823 -0.579 0.000 0.988 64 V HN 0.835 nan 8.190 nan 0.000 0.431 65 N N 3.607 121.949 118.700 -0.597 0.000 2.269 65 N HA 0.523 5.264 4.740 0.002 0.000 0.304 65 N C -1.484 173.757 175.510 -0.448 0.000 1.072 65 N CA -0.519 52.331 53.050 -0.332 0.000 0.802 65 N CB 2.700 41.106 38.487 -0.134 0.000 1.348 65 N HN 0.589 nan 8.380 nan 0.000 0.484 66 W N 0.282 121.558 121.300 -0.041 0.000 2.819 66 W HA 0.536 5.197 4.660 0.002 0.000 0.337 66 W C -0.312 176.156 176.519 -0.085 0.000 1.077 66 W CA -0.845 56.482 57.345 -0.031 0.000 1.226 66 W CB 1.933 31.386 29.460 -0.012 0.000 1.419 66 W HN 0.389 nan 8.180 nan 0.000 0.502 67 A N 3.072 125.927 122.820 0.057 0.000 2.354 67 A HA 0.651 4.973 4.320 0.002 0.000 0.269 67 A C -0.593 176.980 177.584 -0.018 0.000 1.109 67 A CA -0.350 51.602 52.037 -0.142 0.000 0.800 67 A CB 0.466 19.080 19.000 -0.643 0.000 1.045 67 A HN 0.566 nan 8.150 nan 0.000 0.489 68 I N 2.689 123.214 120.570 -0.074 0.000 2.321 68 I HA 0.246 4.418 4.170 0.002 0.000 0.291 68 I C -0.600 175.485 176.117 -0.054 0.000 0.998 68 I CA -0.017 61.246 61.300 -0.060 0.000 1.227 68 I CB 1.068 38.989 38.000 -0.131 0.000 1.368 68 I HN 0.458 nan 8.210 nan 0.000 0.466 69 L N 6.623 127.864 121.223 0.030 0.000 2.296 69 L HA 0.457 4.798 4.340 0.002 0.000 0.286 69 L C -0.896 176.056 176.870 0.136 0.000 1.023 69 L CA -0.513 54.365 54.840 0.064 0.000 0.812 69 L CB 1.371 43.487 42.059 0.094 0.000 1.223 69 L HN 0.466 nan 8.230 nan 0.000 0.421 70 F N 3.231 123.132 119.950 -0.082 0.000 2.513 70 F HA 0.651 5.180 4.527 0.003 0.000 0.358 70 F C 0.713 176.539 175.800 0.043 0.000 1.118 70 F CA 0.087 58.072 58.000 -0.025 0.000 1.037 70 F CB 0.835 39.778 39.000 -0.095 0.000 1.276 70 F HN 0.710 nan 8.300 nan 0.000 0.446 71 G N 5.624 114.283 108.800 -0.235 0.000 2.556 71 G HA2 -0.385 3.576 3.960 0.002 0.000 0.283 71 G HA3 -0.385 3.576 3.960 0.002 0.000 0.283 71 G C 0.613 175.499 174.900 -0.024 0.000 1.177 71 G CA 0.385 45.374 45.100 -0.184 0.000 0.978 71 G HN 0.790 nan 8.290 nan 0.000 0.554 72 K N 1.512 121.926 120.400 0.022 0.000 2.446 72 K HA 0.217 4.539 4.320 0.002 0.000 0.203 72 K C 0.007 176.678 176.600 0.118 0.000 1.027 72 K CA 0.367 56.694 56.287 0.068 0.000 1.166 72 K CB -0.082 32.456 32.500 0.064 0.000 0.869 72 K HN 0.481 nan 8.250 nan 0.000 0.504 73 E N 0.368 120.650 120.200 0.136 0.000 2.299 73 E HA 0.192 4.543 4.350 0.002 0.000 0.265 73 E C -0.943 175.694 176.600 0.062 0.000 0.911 73 E CA -0.932 55.570 56.400 0.172 0.000 0.789 73 E CB 2.417 32.311 29.700 0.322 0.000 1.246 73 E HN -0.173 nan 8.360 nan 0.000 0.427 74 V N 1.774 121.744 119.914 0.092 0.000 2.385 74 V HA 0.187 4.308 4.120 0.002 0.000 0.269 74 V C 0.906 176.907 176.094 -0.156 0.000 1.043 74 V CA 0.185 62.509 62.300 0.040 0.000 0.906 74 V CB 0.836 32.780 31.823 0.202 0.000 0.995 74 V HN 0.884 nan 8.190 nan 0.000 0.467 75 A N 3.880 126.404 122.820 -0.494 0.000 2.147 75 A HA 0.663 4.985 4.320 0.002 0.000 0.211 75 A C 1.134 178.307 177.584 -0.685 0.000 1.160 75 A CA 0.946 52.366 52.037 -1.028 0.000 0.781 75 A CB 0.024 18.411 19.000 -1.021 0.000 0.842 75 A HN 1.286 nan 8.150 nan 0.000 0.475 76 G N -0.912 107.503 108.800 -0.642 0.000 2.398 76 G HA2 0.455 4.417 3.960 0.002 0.000 0.251 76 G HA3 0.455 4.417 3.960 0.002 0.000 0.251 76 G C -1.415 173.228 174.900 -0.429 0.000 1.277 76 G CA -0.279 44.287 45.100 -0.890 0.000 0.927 76 G HN 0.957 nan 8.290 nan 0.000 0.477 77 R N -1.134 119.202 120.500 -0.272 0.000 2.774 77 R HA 0.870 5.212 4.340 0.002 0.000 0.272 77 R C -1.193 175.093 176.300 -0.025 0.000 1.000 77 R CA -0.849 55.211 56.100 -0.067 0.000 0.906 77 R CB 1.595 31.942 30.300 0.078 0.000 1.227 77 R HN 1.148 nan 8.270 nan 0.000 0.468 78 I N 0.321 120.926 120.570 0.058 0.000 2.647 78 I HA 0.677 4.849 4.170 0.002 0.000 0.295 78 I C -1.316 174.912 176.117 0.185 0.000 1.078 78 I CA -0.511 60.826 61.300 0.061 0.000 1.048 78 I CB 2.533 40.511 38.000 -0.036 0.000 1.239 78 I HN 0.820 nan 8.210 nan 0.000 0.421 79 S N 5.114 120.889 115.700 0.125 0.000 2.547 79 S HA 0.508 4.980 4.470 0.002 0.000 0.281 79 S C -1.042 173.602 174.600 0.073 0.000 1.118 79 S CA -0.557 57.717 58.200 0.123 0.000 0.947 79 S CB 2.112 65.343 63.200 0.052 0.000 1.053 79 S HN 0.389 nan 8.310 nan 0.000 0.482 80 V N 3.865 123.819 119.914 0.067 0.000 2.383 80 V HA 0.444 4.565 4.120 0.002 0.000 0.275 80 V C -0.429 175.645 176.094 -0.032 0.000 1.036 80 V CA -0.268 62.014 62.300 -0.031 0.000 0.889 80 V CB 0.651 32.361 31.823 -0.188 0.000 0.985 80 V HN 0.735 nan 8.190 nan 0.000 0.459 81 I N 3.923 124.483 120.570 -0.017 0.000 2.404 81 I HA 0.568 4.740 4.170 0.002 0.000 0.293 81 I C 0.784 176.905 176.117 0.006 0.000 0.992 81 I CA -0.786 60.510 61.300 -0.008 0.000 1.149 81 I CB 1.695 39.692 38.000 -0.005 0.000 1.315 81 I HN 0.775 nan 8.210 nan 0.000 0.446 82 A N 5.871 128.695 122.820 0.007 0.000 2.466 82 A HA -0.122 4.200 4.320 0.002 0.000 0.295 82 A C -2.297 175.300 177.584 0.021 0.000 1.465 82 A CA -0.342 51.700 52.037 0.009 0.000 0.744 82 A CB -1.902 17.101 19.000 0.005 0.000 1.098 82 A HN 0.466 nan 8.150 nan 0.000 0.402 83 P HA 0.326 nan 4.420 nan 0.000 0.276 83 P C -0.320 176.914 177.300 -0.110 0.000 1.230 83 P CA 0.344 63.487 63.100 0.073 0.000 0.776 83 P CB 0.763 32.623 31.700 0.267 0.000 0.888 84 E N 4.438 124.499 120.200 -0.233 0.000 2.873 84 E HA 0.188 4.540 4.350 0.002 0.000 0.232 84 E C -1.982 174.283 176.600 -0.559 0.000 1.123 84 E CA -1.791 54.443 56.400 -0.276 0.000 0.809 84 E CB 1.238 30.914 29.700 -0.041 0.000 1.366 84 E HN 0.298 nan 8.360 nan 0.000 0.400 85 P HA -0.225 nan 4.420 nan 0.000 0.216 85 P C 1.056 178.056 177.300 -0.500 0.000 1.150 85 P CA 1.117 63.464 63.100 -1.254 0.000 0.843 85 P CB 0.369 31.354 31.700 -1.192 0.000 0.787 86 E N -1.592 118.365 120.200 -0.405 0.000 2.265 86 E HA -0.159 4.192 4.350 0.002 0.000 0.196 86 E C 1.091 177.433 176.600 -0.430 0.000 0.996 86 E CA 1.092 57.263 56.400 -0.381 0.000 0.832 86 E CB -0.514 28.918 29.700 -0.445 0.000 0.756 86 E HN 0.534 nan 8.360 nan 0.000 0.491 87 H N -0.777 118.230 119.070 -0.106 0.000 2.674 87 H HA 0.390 4.948 4.556 0.002 0.000 0.274 87 H C 0.415 175.757 175.328 0.023 0.000 1.121 87 H CA 0.282 56.311 56.048 -0.033 0.000 1.132 87 H CB 0.660 30.402 29.762 -0.033 0.000 1.606 87 H HN 0.025 nan 8.280 nan 0.000 0.558 88 A N 2.019 124.904 122.820 0.109 0.000 2.640 88 A HA -0.261 4.060 4.320 0.002 0.000 0.300 88 A C 0.549 178.350 177.584 0.362 0.000 1.499 88 A CA 1.529 53.761 52.037 0.325 0.000 0.759 88 A CB -2.012 17.160 19.000 0.287 0.000 1.048 88 A HN 0.676 nan 8.150 nan 0.000 0.450 89 K N -1.356 119.198 120.400 0.258 0.000 2.533 89 K HA 0.895 5.216 4.320 0.002 0.000 0.272 89 K C -0.665 176.056 176.600 0.201 0.000 0.985 89 K CA -0.651 55.769 56.287 0.221 0.000 0.876 89 K CB 1.625 34.200 32.500 0.125 0.000 1.452 89 K HN 1.186 nan 8.250 nan 0.000 0.439 90 L N -2.737 118.571 121.223 0.142 0.000 2.765 90 L HA 0.616 4.957 4.340 0.002 0.000 0.263 90 L C -1.356 175.495 176.870 -0.031 0.000 1.068 90 L CA -0.755 54.149 54.840 0.106 0.000 0.903 90 L CB 1.728 43.942 42.059 0.258 0.000 1.512 90 L HN 0.897 nan 8.230 nan 0.000 0.404 91 E N 0.361 120.526 120.200 -0.057 0.000 2.227 91 E HA 0.721 5.072 4.350 0.002 0.000 0.268 91 E C -1.932 174.553 176.600 -0.191 0.000 0.907 91 E CA -0.846 55.463 56.400 -0.151 0.000 0.786 91 E CB 2.212 31.868 29.700 -0.074 0.000 1.191 91 E HN 0.707 nan 8.360 nan 0.000 0.411 92 L N 2.735 123.744 121.223 -0.357 0.000 2.386 92 L HA 0.793 5.135 4.340 0.002 0.000 0.271 92 L C -0.716 176.106 176.870 -0.079 0.000 0.993 92 L CA -0.186 54.506 54.840 -0.248 0.000 0.819 92 L CB 2.022 43.862 42.059 -0.366 0.000 1.294 92 L HN 0.603 nan 8.230 nan 0.000 0.414 93 G N 1.134 109.947 108.800 0.022 0.000 2.682 93 G HA2 0.642 4.604 3.960 0.002 0.000 0.300 93 G HA3 0.642 4.604 3.960 0.002 0.000 0.300 93 G C -1.259 173.678 174.900 0.061 0.000 1.391 93 G CA -0.059 45.091 45.100 0.084 0.000 0.990 93 G HN 0.712 nan 8.290 nan 0.000 0.501 94 T N -1.066 113.515 114.554 0.044 0.000 2.906 94 T HA 0.810 5.161 4.350 0.002 0.000 0.295 94 T C -0.453 174.228 174.700 -0.031 0.000 1.075 94 T CA -0.864 61.230 62.100 -0.010 0.000 1.005 94 T CB 2.239 71.075 68.868 -0.054 0.000 1.136 94 T HN 0.730 nan 8.240 nan 0.000 0.498 95 M N 3.078 122.633 119.600 -0.074 0.000 2.238 95 M HA 0.442 4.923 4.480 0.002 0.000 0.278 95 M C -2.322 173.831 176.300 -0.244 0.000 1.040 95 M CA -0.904 54.330 55.300 -0.111 0.000 0.969 95 M CB 1.507 34.071 32.600 -0.060 0.000 1.694 95 M HN 0.512 nan 8.290 nan 0.000 0.472 96 L N 4.531 125.662 121.223 -0.152 0.000 2.334 96 L HA 0.605 4.947 4.340 0.002 0.000 0.276 96 L C -0.592 176.293 176.870 0.026 0.000 1.014 96 L CA -0.353 54.393 54.840 -0.156 0.000 0.815 96 L CB 1.607 43.692 42.059 0.044 0.000 1.268 96 L HN 0.616 nan 8.230 nan 0.000 0.428 97 F N 1.352 121.379 119.950 0.128 0.000 2.459 97 F HA 0.102 4.630 4.527 0.003 0.000 0.346 97 F C 1.569 177.274 175.800 -0.158 0.000 1.128 97 F CA -0.311 57.703 58.000 0.023 0.000 1.268 97 F CB 0.197 39.237 39.000 0.066 0.000 1.161 97 F HN 0.469 nan 8.300 nan 0.000 0.583 98 K N 2.824 122.997 120.400 -0.379 0.000 2.077 98 K HA -0.182 4.139 4.320 0.002 0.000 0.213 98 K C -0.946 175.255 176.600 -0.665 0.000 1.051 98 K CA 1.944 57.614 56.287 -1.028 0.000 0.929 98 K CB -1.373 30.636 32.500 -0.819 0.000 0.715 98 K HN 0.347 nan 8.250 nan 0.000 0.451 99 P HA -0.103 nan 4.420 nan 0.000 0.221 99 P C 0.312 177.185 177.300 -0.711 0.000 1.145 99 P CA 1.133 63.827 63.100 -0.676 0.000 0.795 99 P CB 0.007 31.129 31.700 -0.964 0.000 0.775 100 F N -4.324 115.569 119.950 -0.095 0.000 2.695 100 F HA 0.202 4.730 4.527 0.002 0.000 0.303 100 F C 0.797 176.612 175.800 0.025 0.000 1.091 100 F CA -0.850 57.099 58.000 -0.085 0.000 1.300 100 F CB -0.630 38.285 39.000 -0.141 0.000 1.071 100 F HN -0.190 nan 8.300 nan 0.000 0.578 101 W N 1.330 122.584 121.300 -0.077 0.000 2.223 101 W HA 0.405 5.067 4.660 0.003 0.000 0.334 101 W C 1.425 177.876 176.519 -0.114 0.000 1.334 101 W CA 0.470 57.758 57.345 -0.095 0.000 1.246 101 W CB -0.226 29.184 29.460 -0.083 0.000 1.184 101 W HN 0.333 nan 8.180 nan 0.000 0.563 102 G N 1.447 110.273 108.800 0.044 0.000 2.205 102 G HA2 -0.309 3.652 3.960 0.002 0.000 0.261 102 G HA3 -0.309 3.652 3.960 0.002 0.000 0.261 102 G C 0.535 175.391 174.900 -0.074 0.000 0.980 102 G CA 0.420 45.505 45.100 -0.024 0.000 0.632 102 G HN 0.824 nan 8.290 nan 0.000 0.533 103 S N 0.075 115.705 115.700 -0.116 0.000 2.661 103 S HA 0.649 5.120 4.470 0.002 0.000 0.265 103 S C -1.118 173.308 174.600 -0.290 0.000 1.225 103 S CA -0.400 57.665 58.200 -0.225 0.000 0.986 103 S CB 1.756 64.663 63.200 -0.487 0.000 1.008 103 S HN -0.008 nan 8.310 nan 0.000 0.565 104 P HA 0.282 nan 4.420 nan 0.000 0.245 104 P C 1.112 178.229 177.300 -0.305 0.000 1.212 104 P CA 0.526 63.403 63.100 -0.371 0.000 0.774 104 P CB -0.290 31.006 31.700 -0.673 0.000 0.999 105 A N 0.745 123.329 122.820 -0.393 0.000 1.865 105 A HA -0.276 4.045 4.320 0.002 0.000 0.217 105 A C 2.362 179.829 177.584 -0.195 0.000 1.191 105 A CA 2.033 53.894 52.037 -0.293 0.000 0.623 105 A CB -1.487 17.251 19.000 -0.436 0.000 0.826 105 A HN 0.154 nan 8.150 nan 0.000 0.444 106 N N -0.076 118.502 118.700 -0.205 0.000 2.058 106 N HA -0.148 4.594 4.740 0.002 0.000 0.191 106 N C 1.679 177.099 175.510 -0.150 0.000 1.037 106 N CA 1.861 54.806 53.050 -0.176 0.000 0.848 106 N CB -0.312 38.056 38.487 -0.199 0.000 1.021 106 N HN 0.564 nan 8.380 nan 0.000 0.422 107 K N 0.467 120.772 120.400 -0.159 0.000 2.057 107 K HA -0.141 4.181 4.320 0.002 0.000 0.207 107 K C 1.948 178.498 176.600 -0.083 0.000 1.049 107 K CA 1.137 57.347 56.287 -0.129 0.000 0.931 107 K CB -0.142 32.264 32.500 -0.157 0.000 0.714 107 K HN 0.365 nan 8.250 nan 0.000 0.440 108 E N 0.556 120.711 120.200 -0.075 0.000 2.152 108 E HA -0.126 4.226 4.350 0.002 0.000 0.192 108 E C 1.911 178.491 176.600 -0.034 0.000 0.983 108 E CA 0.702 57.107 56.400 0.008 0.000 0.818 108 E CB 0.052 29.825 29.700 0.121 0.000 0.758 108 E HN 0.310 nan 8.360 nan 0.000 0.467 109 A N 1.455 124.219 122.820 -0.093 0.000 1.877 109 A HA -0.137 4.184 4.320 0.002 0.000 0.216 109 A C 1.308 178.771 177.584 -0.200 0.000 1.186 109 A CA 0.998 52.928 52.037 -0.178 0.000 0.620 109 A CB -0.263 18.637 19.000 -0.168 0.000 0.822 109 A HN 0.087 nan 8.150 nan 0.000 0.443 113 L N 0.799 121.708 121.223 -0.523 0.000 2.072 113 L HA -0.041 4.300 4.340 0.002 0.000 0.205 113 L C 2.395 179.114 176.870 -0.253 0.000 1.079 113 L CA 1.931 56.496 54.840 -0.459 0.000 0.752 113 L CB -0.687 41.080 42.059 -0.486 0.000 0.906 113 L HN 0.312 nan 8.230 nan 0.000 0.436 114 L N -0.777 120.288 121.223 -0.262 0.000 2.083 114 L HA -0.226 4.116 4.340 0.002 0.000 0.209 114 L C 2.770 179.235 176.870 -0.674 0.000 1.083 114 L CA 1.056 55.614 54.840 -0.470 0.000 0.752 114 L CB -0.466 41.384 42.059 -0.350 0.000 0.899 114 L HN 0.251 nan 8.230 nan 0.000 0.433 115 R N -0.718 119.577 120.500 -0.341 0.000 2.081 115 R HA -0.236 4.106 4.340 0.002 0.000 0.235 115 R C 2.419 178.673 176.300 -0.077 0.000 1.131 115 R CA 1.785 57.837 56.100 -0.080 0.000 0.960 115 R CB -0.237 30.232 30.300 0.282 0.000 0.856 115 R HN 0.364 nan 8.270 nan 0.000 0.436 116 H N -0.167 118.851 119.070 -0.087 0.000 2.326 116 H HA 0.032 4.590 4.556 0.003 0.000 0.301 116 H C 1.745 176.912 175.328 -0.268 0.000 1.081 116 H CA 1.992 57.998 56.048 -0.069 0.000 1.334 116 H CB -0.136 29.710 29.762 0.140 0.000 1.385 116 H HN 0.345 nan 8.280 nan 0.000 0.504 117 A N -0.076 122.551 122.820 -0.322 0.000 1.883 117 A HA -0.134 4.187 4.320 0.002 0.000 0.217 117 A C 2.089 179.276 177.584 -0.663 0.000 1.186 117 A CA 1.728 53.414 52.037 -0.586 0.000 0.624 117 A CB -0.980 17.626 19.000 -0.657 0.000 0.822 117 A HN 0.446 nan 8.150 nan 0.000 0.444 118 F N -0.197 119.451 119.950 -0.503 0.000 2.187 118 F HA 0.042 4.570 4.527 0.002 0.000 0.295 118 F C 2.473 178.096 175.800 -0.294 0.000 1.091 118 F CA 1.412 59.150 58.000 -0.436 0.000 1.308 118 F CB -0.470 38.102 39.000 -0.712 0.000 1.030 118 F HN 0.278 nan 8.300 nan 0.000 0.487 119 E N -0.519 119.639 120.200 -0.071 0.000 2.230 119 E HA -0.034 4.317 4.350 0.002 0.000 0.192 119 E C 2.011 178.532 176.600 -0.132 0.000 0.987 119 E CA 0.851 57.244 56.400 -0.012 0.000 0.841 119 E CB 0.136 29.899 29.700 0.105 0.000 0.783 119 E HN 0.202 nan 8.360 nan 0.000 0.481 120 V N 0.432 120.156 119.914 -0.318 0.000 2.806 120 V HA -0.019 4.102 4.120 0.002 0.000 0.239 120 V C 1.836 177.622 176.094 -0.513 0.000 1.113 120 V CA 0.537 62.586 62.300 -0.419 0.000 1.137 120 V CB 0.051 31.490 31.823 -0.639 0.000 0.865 120 V HN 0.166 nan 8.190 nan 0.000 0.482 121 L N -0.350 120.424 121.223 -0.748 0.000 2.558 121 L HA 0.218 4.559 4.340 0.002 0.000 0.225 121 L C 0.964 177.503 176.870 -0.553 0.000 1.128 121 L CA 0.275 54.589 54.840 -0.876 0.000 0.868 121 L CB -0.249 40.847 42.059 -1.605 0.000 1.006 121 L HN 0.331 nan 8.230 nan 0.000 0.454 122 R N -0.343 119.957 120.500 -0.333 0.000 3.525 122 R HA -0.158 4.184 4.340 0.002 0.000 0.276 122 R C 0.397 176.683 176.300 -0.024 0.000 1.116 122 R CA 0.297 56.334 56.100 -0.105 0.000 0.745 122 R CB -2.097 28.180 30.300 -0.038 0.000 1.185 122 R HN 0.359 nan 8.270 nan 0.000 0.454 123 A N 0.802 123.533 122.820 -0.148 0.000 2.483 123 A HA 0.146 4.468 4.320 0.002 0.000 0.238 123 A C 1.234 178.950 177.584 0.220 0.000 1.070 123 A CA 0.390 52.432 52.037 0.009 0.000 0.770 123 A CB 0.499 19.325 19.000 -0.290 0.000 1.008 123 A HN 0.398 nan 8.150 nan 0.000 0.497 124 E N 0.551 120.902 120.200 0.252 0.000 2.307 124 E HA 0.058 4.410 4.350 0.002 0.000 0.195 124 E C 0.705 177.503 176.600 0.330 0.000 0.975 124 E CA 0.758 57.321 56.400 0.270 0.000 0.878 124 E CB 0.194 30.009 29.700 0.192 0.000 0.845 124 E HN 0.613 nan 8.360 nan 0.000 0.488 125 R N -0.058 120.600 120.500 0.264 0.000 2.538 125 R HA 0.482 4.824 4.340 0.002 0.000 0.292 125 R C -1.821 174.542 176.300 0.106 0.000 1.008 125 R CA -0.589 55.649 56.100 0.229 0.000 0.896 125 R CB 1.684 32.075 30.300 0.152 0.000 1.187 125 R HN -0.048 nan 8.270 nan 0.000 0.440 126 V N 5.286 125.263 119.914 0.104 0.000 2.409 126 V HA 0.292 4.414 4.120 0.002 0.000 0.291 126 V C -0.353 175.664 176.094 -0.127 0.000 1.020 126 V CA -0.638 61.585 62.300 -0.127 0.000 0.848 126 V CB 1.596 33.238 31.823 -0.301 0.000 0.990 126 V HN 0.826 nan 8.190 nan 0.000 0.430 127 Q N 3.980 123.645 119.800 -0.224 0.000 2.297 127 Q HA 0.815 5.156 4.340 0.002 0.000 0.268 127 Q C -1.736 174.017 176.000 -0.412 0.000 1.045 127 Q CA -0.653 55.067 55.803 -0.139 0.000 0.861 127 Q CB 2.364 31.103 28.738 0.002 0.000 1.344 127 Q HN 0.472 nan 8.270 nan 0.000 0.452 128 F N -0.159 119.859 119.950 0.112 0.000 2.563 128 F HA 0.565 5.093 4.527 0.002 0.000 0.316 128 F C -0.305 175.574 175.800 0.133 0.000 1.076 128 F CA -0.875 57.177 58.000 0.087 0.000 0.921 128 F CB 2.603 41.627 39.000 0.040 0.000 1.209 128 F HN 0.494 nan 8.300 nan 0.000 0.462 129 K N 2.522 123.084 120.400 0.270 0.000 2.471 129 K HA 0.768 5.089 4.320 0.002 0.000 0.252 129 K C -1.773 174.934 176.600 0.177 0.000 0.938 129 K CA -0.687 55.725 56.287 0.208 0.000 0.796 129 K CB 2.010 34.589 32.500 0.131 0.000 1.161 129 K HN 0.557 nan 8.250 nan 0.000 0.425 130 V N -0.486 119.530 119.914 0.170 0.000 3.007 130 V HA 0.454 4.576 4.120 0.002 0.000 0.311 130 V C -0.461 175.672 176.094 0.065 0.000 1.120 130 V CA -1.132 61.225 62.300 0.096 0.000 0.980 130 V CB 1.761 33.605 31.823 0.035 0.000 1.033 130 V HN 0.797 nan 8.190 nan 0.000 0.429 131 D N 1.400 121.818 120.400 0.029 0.000 2.455 131 D HA 0.024 4.665 4.640 0.002 0.000 0.241 131 D C 0.901 177.162 176.300 -0.066 0.000 1.138 131 D CA 0.075 54.089 54.000 0.023 0.000 0.877 131 D CB 1.626 42.484 40.800 0.096 0.000 1.187 131 D HN 0.756 nan 8.370 nan 0.000 0.451 132 L N 5.012 126.229 121.223 -0.010 0.000 2.261 132 L HA -0.130 4.211 4.340 0.002 0.000 0.216 132 L C 2.057 178.878 176.870 -0.083 0.000 1.114 132 L CA 1.592 56.416 54.840 -0.027 0.000 0.777 132 L CB -0.114 41.950 42.059 0.008 0.000 0.910 132 L HN 0.396 nan 8.230 nan 0.000 0.440 133 R N -0.902 119.532 120.500 -0.109 0.000 2.275 133 R HA 0.040 4.381 4.340 0.002 0.000 0.199 133 R C 0.512 176.474 176.300 -0.564 0.000 0.989 133 R CA 0.155 56.169 56.100 -0.143 0.000 1.016 133 R CB -0.314 30.070 30.300 0.140 0.000 0.918 133 R HN 0.243 nan 8.270 nan 0.000 0.473 134 N N 1.958 120.110 118.700 -0.913 0.000 2.895 134 N HA -0.037 4.704 4.740 0.002 0.000 0.277 134 N C 0.464 175.679 175.510 -0.491 0.000 1.185 134 N CA 0.187 52.528 53.050 -1.181 0.000 1.106 134 N CB 0.464 38.336 38.487 -1.026 0.000 1.422 134 N HN 0.070 nan 8.380 nan 0.000 0.521 135 E N 1.620 121.620 120.200 -0.334 0.000 2.077 135 E HA -0.214 4.137 4.350 0.002 0.000 0.193 135 E C 1.552 178.038 176.600 -0.191 0.000 0.989 135 E CA 0.731 57.019 56.400 -0.185 0.000 0.800 135 E CB 0.013 29.649 29.700 -0.107 0.000 0.746 135 E HN 0.606 nan 8.360 nan 0.000 0.452 136 R N 0.717 121.088 120.500 -0.215 0.000 2.096 136 R HA -0.117 4.225 4.340 0.002 0.000 0.240 136 R C 2.351 178.477 176.300 -0.290 0.000 1.139 136 R CA 1.890 57.843 56.100 -0.244 0.000 0.952 136 R CB -0.089 30.024 30.300 -0.312 0.000 0.854 136 R HN -0.002 nan 8.270 nan 0.000 0.436 137 S N 0.395 115.908 115.700 -0.313 0.000 2.406 137 S HA -0.093 4.378 4.470 0.002 0.000 0.228 137 S C 1.760 176.170 174.600 -0.316 0.000 1.020 137 S CA 0.929 58.941 58.200 -0.314 0.000 0.965 137 S CB -0.005 63.032 63.200 -0.273 0.000 0.798 137 S HN 0.433 nan 8.310 nan 0.000 0.488 138 Q N 0.733 120.386 119.800 -0.245 0.000 2.079 138 Q HA 0.010 4.351 4.340 0.002 0.000 0.200 138 Q C 2.351 178.226 176.000 -0.208 0.000 0.974 138 Q CA 0.973 56.661 55.803 -0.192 0.000 0.840 138 Q CB -0.108 28.619 28.738 -0.018 0.000 0.898 138 Q HN 0.417 nan 8.270 nan 0.000 0.430 139 R N 0.140 120.533 120.500 -0.179 0.000 2.096 139 R HA -0.083 4.258 4.340 0.002 0.000 0.235 139 R C 2.263 178.439 176.300 -0.207 0.000 1.127 139 R CA 1.069 57.075 56.100 -0.158 0.000 0.968 139 R CB -0.306 29.914 30.300 -0.133 0.000 0.861 139 R HN 0.196 nan 8.270 nan 0.000 0.440 140 A N 1.172 123.835 122.820 -0.263 0.000 1.902 140 A HA -0.121 4.200 4.320 0.002 0.000 0.217 140 A C 2.135 179.512 177.584 -0.344 0.000 1.181 140 A CA 1.139 53.005 52.037 -0.286 0.000 0.623 140 A CB -0.457 18.353 19.000 -0.316 0.000 0.818 140 A HN 0.179 nan 8.150 nan 0.000 0.443 141 L N -0.893 120.045 121.223 -0.474 0.000 2.156 141 L HA -0.159 4.183 4.340 0.002 0.000 0.208 141 L C 2.515 179.141 176.870 -0.408 0.000 1.095 141 L CA 1.294 55.756 54.840 -0.630 0.000 0.770 141 L CB -0.512 40.867 42.059 -1.134 0.000 0.914 141 L HN 0.467 nan 8.230 nan 0.000 0.439 142 E N 0.362 120.396 120.200 -0.277 0.000 2.077 142 E HA -0.204 4.148 4.350 0.002 0.000 0.193 142 E C 2.339 178.872 176.600 -0.112 0.000 0.989 142 E CA 1.185 57.520 56.400 -0.108 0.000 0.800 142 E CB -0.191 29.476 29.700 -0.054 0.000 0.746 142 E HN 0.481 nan 8.360 nan 0.000 0.452 143 A N 1.141 123.875 122.820 -0.143 0.000 1.972 143 A HA -0.161 4.160 4.320 0.002 0.000 0.219 143 A C 2.169 179.679 177.584 -0.123 0.000 1.169 143 A CA 1.013 52.976 52.037 -0.123 0.000 0.635 143 A CB -0.482 18.437 19.000 -0.135 0.000 0.810 143 A HN 0.244 nan 8.150 nan 0.000 0.446 144 L N -1.112 120.013 121.223 -0.164 0.000 2.141 144 L HA 0.144 4.486 4.340 0.002 0.000 0.209 144 L C 1.617 178.440 176.870 -0.079 0.000 1.094 144 L CA 2.228 56.984 54.840 -0.140 0.000 0.763 144 L CB -0.229 41.692 42.059 -0.230 0.000 0.908 144 L HN 0.764 nan 8.230 nan 0.000 0.437 145 G N -2.086 106.669 108.800 -0.076 0.000 2.168 145 G HA2 -0.125 3.836 3.960 0.002 0.000 0.197 145 G HA3 -0.125 3.836 3.960 0.002 0.000 0.197 145 G C 0.449 175.367 174.900 0.029 0.000 0.997 145 G CA 0.086 45.175 45.100 -0.019 0.000 0.658 145 G HN 0.821 nan 8.290 nan 0.000 0.513 146 A N -0.152 122.669 122.820 0.003 0.000 2.445 146 A HA 0.644 4.965 4.320 0.002 0.000 0.242 146 A C 0.687 178.408 177.584 0.228 0.000 1.075 146 A CA 0.425 52.534 52.037 0.120 0.000 0.777 146 A CB 0.807 19.814 19.000 0.012 0.000 1.013 146 A HN 1.153 nan 8.150 nan 0.000 0.493 147 V N 3.156 123.217 119.914 0.246 0.000 2.432 147 V HA 0.237 4.358 4.120 0.002 0.000 0.275 147 V C 0.927 177.095 176.094 0.124 0.000 1.043 147 V CA -0.387 62.015 62.300 0.170 0.000 0.925 147 V CB 1.016 32.904 31.823 0.107 0.000 0.985 147 V HN 0.900 nan 8.190 nan 0.000 0.466 148 R N 3.649 124.121 120.500 -0.046 0.000 2.288 148 R HA 0.160 4.501 4.340 0.002 0.000 0.330 148 R C 0.743 176.896 176.300 -0.245 0.000 1.069 148 R CA -0.004 55.814 56.100 -0.471 0.000 0.941 148 R CB 0.466 30.496 30.300 -0.449 0.000 0.998 148 R HN 0.804 nan 8.270 nan 0.000 0.452 149 E N 2.310 122.377 120.200 -0.222 0.000 2.190 149 E HA 0.138 4.489 4.350 0.002 0.000 0.191 149 E C 0.566 177.101 176.600 -0.108 0.000 0.978 149 E CA 0.510 56.847 56.400 -0.105 0.000 0.839 149 E CB 0.608 30.281 29.700 -0.044 0.000 0.787 149 E HN 0.879 nan 8.360 nan 0.000 0.473 150 G N -0.277 108.432 108.800 -0.151 0.000 2.327 150 G HA2 0.212 4.173 3.960 0.002 0.000 0.291 150 G HA3 0.212 4.173 3.960 0.002 0.000 0.291 150 G C -1.770 173.069 174.900 -0.101 0.000 1.290 150 G CA -0.888 44.147 45.100 -0.108 0.000 0.857 150 G HN -0.047 nan 8.290 nan 0.000 0.520 151 V N 0.879 120.755 119.914 -0.063 0.000 2.444 151 V HA 0.475 4.597 4.120 0.002 0.000 0.294 151 V C 0.176 176.258 176.094 -0.019 0.000 1.022 151 V CA -0.570 61.706 62.300 -0.039 0.000 0.850 151 V CB 1.384 33.188 31.823 -0.033 0.000 0.992 151 V HN 0.623 nan 8.190 nan 0.000 0.426 152 L N 5.933 127.154 121.223 -0.004 0.000 2.363 152 L HA 0.438 4.779 4.340 0.002 0.000 0.286 152 L C 0.704 177.582 176.870 0.012 0.000 1.106 152 L CA -0.243 54.600 54.840 0.005 0.000 0.859 152 L CB 0.057 42.127 42.059 0.019 0.000 1.223 152 L HN 0.569 nan 8.230 nan 0.000 0.446 153 R N 4.274 124.773 120.500 -0.002 0.000 2.442 153 R HA 0.125 4.466 4.340 0.002 0.000 0.291 153 R C 0.195 176.489 176.300 -0.010 0.000 1.069 153 R CA -0.515 55.583 56.100 -0.004 0.000 1.022 153 R CB 0.244 30.531 30.300 -0.022 0.000 0.976 153 R HN 0.418 nan 8.270 nan 0.000 0.443 154 K N 1.519 121.930 120.400 0.018 0.000 3.278 154 K HA -0.270 4.051 4.320 0.002 0.000 0.270 154 K C 0.050 176.697 176.600 0.077 0.000 0.955 154 K CA 0.633 56.937 56.287 0.028 0.000 0.723 154 K CB -0.985 31.381 32.500 -0.223 0.000 1.382 154 K HN 0.603 nan 8.250 nan 0.000 0.461 155 N N 0.599 119.366 118.700 0.111 0.000 2.422 155 N HA 0.027 4.768 4.740 0.002 0.000 0.181 155 N C -0.307 175.293 175.510 0.150 0.000 1.080 155 N CA 0.524 53.637 53.050 0.105 0.000 0.893 155 N CB 0.487 39.018 38.487 0.074 0.000 0.973 155 N HN 0.293 nan 8.380 nan 0.000 0.456 156 R N -0.520 120.105 120.500 0.209 0.000 2.668 156 R HA 0.382 4.723 4.340 0.002 0.000 0.272 156 R C -1.167 175.251 176.300 0.198 0.000 1.019 156 R CA -0.800 55.409 56.100 0.181 0.000 0.894 156 R CB 2.160 32.536 30.300 0.127 0.000 1.228 156 R HN -0.054 nan 8.270 nan 0.000 0.460 157 R N 2.531 123.063 120.500 0.053 0.000 2.514 157 R HA 0.477 4.819 4.340 0.002 0.000 0.301 157 R C -0.727 175.481 176.300 -0.153 0.000 0.962 157 R CA -0.518 55.437 56.100 -0.243 0.000 0.882 157 R CB 1.019 31.089 30.300 -0.384 0.000 1.143 157 R HN 0.471 nan 8.270 nan 0.000 0.452 158 L N 5.254 126.366 121.223 -0.185 0.000 2.454 158 L HA 0.386 4.727 4.340 0.002 0.000 0.256 158 L C -1.474 175.332 176.870 -0.106 0.000 1.136 158 L CA -2.193 52.591 54.840 -0.093 0.000 0.804 158 L CB 1.000 43.023 42.059 -0.060 0.000 1.181 158 L HN 0.531 nan 8.230 nan 0.000 0.469 159 P HA -0.186 nan 4.420 nan 0.000 0.216 159 P C 0.556 177.820 177.300 -0.060 0.000 1.150 159 P CA 1.204 64.274 63.100 -0.049 0.000 0.843 159 P CB 0.001 31.685 31.700 -0.026 0.000 0.787 160 D N -2.138 118.225 120.400 -0.061 0.000 2.363 160 D HA 0.063 4.704 4.640 0.002 0.000 0.226 160 D C 1.421 177.671 176.300 -0.084 0.000 1.020 160 D CA 0.805 54.772 54.000 -0.055 0.000 0.892 160 D CB -0.961 39.818 40.800 -0.036 0.000 0.900 160 D HN 0.247 nan 8.370 nan 0.000 0.531 161 G N -0.769 107.942 108.800 -0.148 0.000 2.175 161 G HA2 -0.153 3.809 3.960 0.002 0.000 0.244 161 G HA3 -0.153 3.809 3.960 0.002 0.000 0.244 161 G C 0.492 175.174 174.900 -0.363 0.000 0.982 161 G CA 0.139 45.096 45.100 -0.238 0.000 0.641 161 G HN 0.824 nan 8.290 nan 0.000 0.527 162 A N -0.401 122.273 122.820 -0.244 0.000 2.304 162 A HA 0.793 5.115 4.320 0.002 0.000 0.271 162 A C -0.203 177.193 177.584 -0.314 0.000 1.091 162 A CA -0.053 51.887 52.037 -0.163 0.000 0.812 162 A CB 0.463 19.445 19.000 -0.029 0.000 1.056 162 A HN 0.620 nan 8.150 nan 0.000 0.489 163 F N 0.561 120.535 119.950 0.041 0.000 2.470 163 F HA 0.635 5.163 4.527 0.003 0.000 0.329 163 F C 0.819 176.651 175.800 0.054 0.000 1.072 163 F CA -0.366 57.661 58.000 0.044 0.000 0.989 163 F CB 1.618 40.639 39.000 0.035 0.000 1.193 163 F HN 0.398 nan 8.300 nan 0.000 0.481 164 R N 0.837 121.493 120.500 0.260 0.000 2.807 164 R HA 0.400 4.742 4.340 0.002 0.000 0.276 164 R C -1.550 174.847 176.300 0.161 0.000 0.979 164 R CA -1.058 55.152 56.100 0.183 0.000 0.928 164 R CB 1.736 32.132 30.300 0.160 0.000 1.191 164 R HN 0.515 nan 8.270 nan 0.000 0.471 165 D N 0.744 121.214 120.400 0.117 0.000 2.175 165 D HA 0.291 4.932 4.640 0.002 0.000 0.248 165 D C -0.691 175.653 176.300 0.074 0.000 1.047 165 D CA -0.125 53.923 54.000 0.080 0.000 0.883 165 D CB 1.350 42.182 40.800 0.052 0.000 1.180 165 D HN 0.140 nan 8.370 nan 0.000 0.438 166 D N 0.551 120.990 120.400 0.064 0.000 2.308 166 D HA 0.280 4.922 4.640 0.002 0.000 0.242 166 D C -0.397 175.929 176.300 0.044 0.000 1.059 166 D CA -0.451 53.589 54.000 0.067 0.000 0.830 166 D CB 2.122 42.967 40.800 0.076 0.000 1.161 166 D HN -0.055 nan 8.370 nan 0.000 0.494 167 V N 2.571 122.518 119.914 0.054 0.000 2.432 167 V HA 0.255 4.376 4.120 0.002 0.000 0.275 167 V C 0.384 176.506 176.094 0.046 0.000 1.043 167 V CA -0.666 61.636 62.300 0.004 0.000 0.925 167 V CB 1.668 33.508 31.823 0.028 0.000 0.985 167 V HN 0.242 nan 8.190 nan 0.000 0.466 168 V N 5.937 125.822 119.914 -0.048 0.000 2.427 168 V HA 0.500 4.621 4.120 0.002 0.000 0.286 168 V C -0.756 175.309 176.094 -0.049 0.000 1.034 168 V CA -0.541 61.781 62.300 0.037 0.000 0.893 168 V CB 1.186 33.023 31.823 0.022 0.000 0.982 168 V HN 0.744 nan 8.190 nan 0.000 0.452 169 Y N 2.002 122.384 120.300 0.137 0.000 2.570 169 Y HA 0.742 5.293 4.550 0.003 0.000 0.345 169 Y C 0.405 176.457 175.900 0.253 0.000 1.014 169 Y CA -0.533 57.666 58.100 0.166 0.000 1.063 169 Y CB 2.525 41.080 38.460 0.160 0.000 1.272 169 Y HN 0.705 nan 8.280 nan 0.000 0.477 170 S N -0.112 115.835 115.700 0.411 0.000 2.570 170 S HA 0.824 5.295 4.470 0.002 0.000 0.270 170 S C -2.053 172.766 174.600 0.365 0.000 1.149 170 S CA -0.832 57.589 58.200 0.368 0.000 0.837 170 S CB 1.576 64.908 63.200 0.219 0.000 1.124 170 S HN 0.364 nan 8.310 nan 0.000 0.465 171 V N 2.222 122.380 119.914 0.407 0.000 2.531 171 V HA 0.485 4.606 4.120 0.002 0.000 0.301 171 V C -0.496 175.827 176.094 0.383 0.000 1.034 171 V CA -0.648 61.884 62.300 0.386 0.000 0.865 171 V CB 1.324 33.466 31.823 0.530 0.000 0.995 171 V HN 0.875 nan 8.190 nan 0.000 0.424 172 L N 3.625 124.969 121.223 0.202 0.000 2.375 172 L HA 0.473 4.814 4.340 0.002 0.000 0.268 172 L C 1.688 178.518 176.870 -0.066 0.000 1.058 172 L CA -0.546 54.391 54.840 0.162 0.000 0.803 172 L CB 1.018 43.141 42.059 0.106 0.000 1.212 172 L HN 0.678 nan 8.230 nan 0.000 0.451 173 K N 1.063 121.457 120.400 -0.010 0.000 2.113 173 K HA -0.219 4.103 4.320 0.002 0.000 0.208 173 K C 1.336 177.839 176.600 -0.161 0.000 1.047 173 K CA 2.095 58.245 56.287 -0.228 0.000 0.928 173 K CB 0.191 32.741 32.500 0.084 0.000 0.716 173 K HN 0.633 nan 8.250 nan 0.000 0.446 174 E N 0.578 120.747 120.200 -0.052 0.000 2.268 174 E HA -0.131 4.221 4.350 0.002 0.000 0.195 174 E C 1.282 177.853 176.600 -0.049 0.000 0.995 174 E CA 1.219 57.600 56.400 -0.031 0.000 0.836 174 E CB 0.113 29.812 29.700 -0.002 0.000 0.763 174 E HN 0.498 nan 8.360 nan 0.000 0.491 175 E N -0.323 119.840 120.200 -0.061 0.000 2.447 175 E HA -0.035 4.317 4.350 0.002 0.000 0.195 175 E C 1.246 177.813 176.600 -0.054 0.000 1.028 175 E CA -0.176 56.199 56.400 -0.041 0.000 0.876 175 E CB -0.108 29.600 29.700 0.013 0.000 0.885 175 E HN 0.413 nan 8.360 nan 0.000 0.500 176 W N 2.683 123.743 121.300 -0.401 0.000 2.338 176 W HA -0.097 4.564 4.660 0.002 0.000 0.304 176 W C -1.300 175.106 176.519 -0.189 0.000 1.212 176 W CA 0.929 58.013 57.345 -0.435 0.000 1.264 176 W CB -0.826 28.112 29.460 -0.870 0.000 1.142 176 W HN 0.038 nan 8.180 nan 0.000 0.512 177 P HA -0.162 nan 4.420 nan 0.000 0.216 177 P C 1.790 178.843 177.300 -0.412 0.000 1.153 177 P CA 3.116 65.917 63.100 -0.498 0.000 0.858 177 P CB -0.787 30.768 31.700 -0.241 0.000 0.789 178 G N -0.604 108.043 108.800 -0.255 0.000 2.402 178 G HA2 -0.203 3.758 3.960 0.002 0.000 0.216 178 G HA3 -0.203 3.758 3.960 0.002 0.000 0.216 178 G C 1.635 176.416 174.900 -0.198 0.000 1.162 178 G CA 0.579 45.570 45.100 -0.181 0.000 0.777 178 G HN 0.155 nan 8.290 nan 0.000 0.539 179 V N 0.767 120.565 119.914 -0.194 0.000 2.358 179 V HA -0.135 3.987 4.120 0.002 0.000 0.246 179 V C 2.674 178.600 176.094 -0.281 0.000 1.047 179 V CA 2.207 64.434 62.300 -0.122 0.000 1.035 179 V CB -0.335 31.556 31.823 0.114 0.000 0.658 179 V HN 0.433 nan 8.190 nan 0.000 0.452 180 K N 0.251 120.208 120.400 -0.740 0.000 2.057 180 K HA -0.182 4.140 4.320 0.002 0.000 0.207 180 K C 2.184 178.561 176.600 -0.372 0.000 1.049 180 K CA 1.563 57.326 56.287 -0.874 0.000 0.931 180 K CB -0.306 31.294 32.500 -1.500 0.000 0.714 180 K HN 0.426 nan 8.250 nan 0.000 0.440 181 A N 1.462 124.090 122.820 -0.320 0.000 1.877 181 A HA -0.165 4.156 4.320 0.002 0.000 0.216 181 A C 2.087 179.598 177.584 -0.121 0.000 1.186 181 A CA 1.505 53.436 52.037 -0.176 0.000 0.620 181 A CB -0.455 18.452 19.000 -0.154 0.000 0.822 181 A HN 0.343 nan 8.150 nan 0.000 0.443 182 R N -0.584 119.841 120.500 -0.125 0.000 2.081 182 R HA -0.017 4.324 4.340 0.002 0.000 0.235 182 R C 2.079 178.323 176.300 -0.094 0.000 1.131 182 R CA 1.434 57.477 56.100 -0.095 0.000 0.960 182 R CB -0.518 29.730 30.300 -0.087 0.000 0.856 182 R HN 0.489 nan 8.270 nan 0.000 0.436 183 L N 0.677 121.843 121.223 -0.095 0.000 2.046 183 L HA -0.177 4.164 4.340 0.002 0.000 0.208 183 L C 2.262 179.059 176.870 -0.122 0.000 1.077 183 L CA 1.445 56.231 54.840 -0.090 0.000 0.747 183 L CB -0.337 41.709 42.059 -0.022 0.000 0.896 183 L HN 0.250 nan 8.230 nan 0.000 0.432 184 E N -0.032 120.137 120.200 -0.051 0.000 2.110 184 E HA -0.216 4.135 4.350 0.002 0.000 0.193 184 E C 2.286 178.880 176.600 -0.010 0.000 0.988 184 E CA 1.081 57.510 56.400 0.048 0.000 0.804 184 E CB -0.160 29.646 29.700 0.176 0.000 0.745 184 E HN 0.503 nan 8.360 nan 0.000 0.458 185 A N 1.491 124.292 122.820 -0.032 0.000 1.902 185 A HA -0.191 4.130 4.320 0.002 0.000 0.217 185 A C 2.059 179.606 177.584 -0.061 0.000 1.181 185 A CA 1.310 53.331 52.037 -0.028 0.000 0.623 185 A CB -0.341 18.636 19.000 -0.038 0.000 0.818 185 A HN 0.078 nan 8.150 nan 0.000 0.443 186 R N -1.012 119.424 120.500 -0.107 0.000 2.153 186 R HA 0.143 4.484 4.340 0.002 0.000 0.218 186 R C 1.768 177.958 176.300 -0.182 0.000 1.072 186 R CA 1.016 57.040 56.100 -0.127 0.000 0.990 186 R CB -0.231 29.989 30.300 -0.134 0.000 0.889 186 R HN 0.488 nan 8.270 nan 0.000 0.452 187 L N -1.122 119.907 121.223 -0.323 0.000 2.316 187 L HA 0.115 4.456 4.340 0.002 0.000 0.207 187 L C 0.154 176.803 176.870 -0.367 0.000 1.070 187 L CA 0.397 54.935 54.840 -0.503 0.000 0.820 187 L CB 0.140 41.577 42.059 -1.037 0.000 0.992 187 L HN 0.014 nan 8.230 nan 0.000 0.466 188 Y N 0.000 120.366 120.300 0.110 0.000 2.660 188 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 188 Y CA 0.000 58.149 58.100 0.081 0.000 1.940 188 Y CB 0.000 38.488 38.460 0.047 0.000 1.050 188 Y HN 0.000 nan 8.280 nan 0.000 0.758