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 2fe3_1_A DATA FIRST_RESID 4 DATA SEQUENCE HELKEALETL KETGVRITPQ RHAILEYLVN SMAHPTADDI YKALEGKFPN DATA SEQUENCE MSVATVYNNL RVFRESGLVK ELTYGDASSR FDFVTSDHYH AICENCGKIV DATA SEQUENCE DFHYPGLDEV EQLAAHVTGF KVSHHRLEIY GVCQECSKKE N 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.327 175.328 -0.002 0.000 0.993 4 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 4 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 5 E N 3.020 122.973 120.200 -0.411 0.000 2.072 5 E HA -0.126 4.218 4.350 -0.009 0.000 0.190 5 E C 1.805 178.274 176.600 -0.217 0.000 0.982 5 E CA 1.074 57.342 56.400 -0.221 0.000 0.803 5 E CB 0.435 30.011 29.700 -0.208 0.000 0.755 5 E HN 0.367 nan 8.360 nan 0.000 0.453 6 L N 1.982 122.947 121.223 -0.431 0.000 1.994 6 L HA -0.210 4.125 4.340 -0.009 0.000 0.208 6 L C 2.247 179.117 176.870 0.000 0.000 1.071 6 L CA 1.919 56.624 54.840 -0.226 0.000 0.745 6 L CB -0.483 41.478 42.059 -0.164 0.000 0.892 6 L HN -0.060 nan 8.230 nan 0.000 0.431 7 K N -0.362 120.180 120.400 0.236 0.000 2.059 7 K HA -0.266 4.048 4.320 -0.009 0.000 0.212 7 K C 1.900 178.555 176.600 0.091 0.000 1.050 7 K CA 2.257 58.657 56.287 0.188 0.000 0.927 7 K CB -0.275 32.366 32.500 0.235 0.000 0.714 7 K HN 0.542 nan 8.250 nan 0.000 0.447 8 E N -0.195 120.050 120.200 0.074 0.000 2.106 8 E HA -0.148 4.197 4.350 -0.009 0.000 0.192 8 E C 2.000 178.626 176.600 0.043 0.000 0.984 8 E CA 0.854 57.287 56.400 0.054 0.000 0.806 8 E CB -0.083 29.648 29.700 0.051 0.000 0.750 8 E HN 0.489 nan 8.360 nan 0.000 0.458 9 A N 1.256 124.107 122.820 0.052 0.000 1.902 9 A HA -0.155 4.159 4.320 -0.009 0.000 0.217 9 A C 2.182 179.756 177.584 -0.017 0.000 1.181 9 A CA 1.022 53.080 52.037 0.036 0.000 0.623 9 A CB -0.624 18.410 19.000 0.058 0.000 0.818 9 A HN 0.129 nan 8.150 nan 0.000 0.443 10 L N -0.826 120.391 121.223 -0.009 0.000 2.131 10 L HA -0.196 4.139 4.340 -0.009 0.000 0.210 10 L C 2.601 179.490 176.870 0.031 0.000 1.092 10 L CA 1.717 56.567 54.840 0.016 0.000 0.759 10 L CB -0.502 41.589 42.059 0.054 0.000 0.903 10 L HN 0.577 nan 8.230 nan 0.000 0.435 11 E N -0.096 120.123 120.200 0.032 0.000 2.077 11 E HA -0.205 4.140 4.350 -0.009 0.000 0.193 11 E C 2.007 178.621 176.600 0.024 0.000 0.989 11 E CA 1.793 58.212 56.400 0.031 0.000 0.800 11 E CB 0.105 29.825 29.700 0.033 0.000 0.746 11 E HN 0.391 nan 8.360 nan 0.000 0.452 12 T N 1.597 116.160 114.554 0.015 0.000 2.708 12 T HA -0.147 4.197 4.350 -0.009 0.000 0.266 12 T C 1.893 176.605 174.700 0.019 0.000 1.037 12 T CA 1.167 63.272 62.100 0.008 0.000 1.146 12 T CB -0.215 68.646 68.868 -0.011 0.000 0.865 12 T HN 0.154 nan 8.240 nan 0.000 0.435 13 L N 0.467 121.704 121.223 0.023 0.000 1.989 13 L HA -0.175 4.159 4.340 -0.009 0.000 0.211 13 L C 2.700 179.600 176.870 0.050 0.000 1.071 13 L CA 1.467 56.337 54.840 0.051 0.000 0.749 13 L CB -0.529 41.568 42.059 0.064 0.000 0.890 13 L HN 0.183 nan 8.230 nan 0.000 0.431 14 K N 0.640 121.065 120.400 0.043 0.000 2.032 14 K HA -0.258 4.056 4.320 -0.009 0.000 0.209 14 K C 2.023 178.642 176.600 0.033 0.000 1.048 14 K CA 1.882 58.192 56.287 0.040 0.000 0.927 14 K CB -0.191 32.332 32.500 0.037 0.000 0.712 14 K HN 0.361 nan 8.250 nan 0.000 0.441 15 E N -0.641 119.575 120.200 0.028 0.000 2.110 15 E HA -0.149 4.195 4.350 -0.009 0.000 0.193 15 E C 0.976 177.589 176.600 0.022 0.000 0.988 15 E CA 1.675 58.089 56.400 0.023 0.000 0.804 15 E CB -0.131 29.580 29.700 0.018 0.000 0.745 15 E HN 0.466 nan 8.360 nan 0.000 0.458 16 T N -3.203 111.367 114.554 0.027 0.000 3.144 16 T HA 0.315 4.659 4.350 -0.009 0.000 0.249 16 T C 1.295 176.015 174.700 0.033 0.000 1.089 16 T CA 0.310 62.427 62.100 0.029 0.000 0.989 16 T CB 0.428 69.316 68.868 0.034 0.000 0.992 16 T HN 0.362 nan 8.240 nan 0.000 0.540 17 G N 0.789 109.610 108.800 0.034 0.000 2.143 17 G HA2 -0.221 3.734 3.960 -0.009 0.000 0.248 17 G HA3 -0.221 3.734 3.960 -0.009 0.000 0.248 17 G C -0.019 174.905 174.900 0.041 0.000 0.991 17 G CA -0.042 45.078 45.100 0.033 0.000 0.689 17 G HN 0.688 nan 8.290 nan 0.000 0.522 18 V N 1.028 120.976 119.914 0.057 0.000 2.498 18 V HA 0.379 4.493 4.120 -0.009 0.000 0.279 18 V C 1.284 177.422 176.094 0.074 0.000 1.048 18 V CA -0.622 61.722 62.300 0.073 0.000 0.967 18 V CB 1.450 33.343 31.823 0.116 0.000 0.988 18 V HN 0.504 nan 8.190 nan 0.000 0.473 19 R N 4.590 125.128 120.500 0.063 0.000 2.489 19 R HA 0.225 4.559 4.340 -0.009 0.000 0.287 19 R C -0.296 176.054 176.300 0.084 0.000 1.053 19 R CA -0.250 55.885 56.100 0.059 0.000 1.036 19 R CB 0.266 30.591 30.300 0.042 0.000 0.966 19 R HN 0.694 nan 8.270 nan 0.000 0.432 20 I N 5.942 126.563 120.570 0.085 0.000 2.227 20 I HA 0.029 4.194 4.170 -0.009 0.000 0.297 20 I C 0.713 176.891 176.117 0.101 0.000 1.173 20 I CA -0.288 61.079 61.300 0.112 0.000 1.356 20 I CB 0.141 38.209 38.000 0.113 0.000 1.485 20 I HN 0.682 nan 8.210 nan 0.000 0.604 21 T N 2.079 116.691 114.554 0.098 0.000 2.882 21 T HA 0.251 4.596 4.350 -0.009 0.000 0.287 21 T C -1.668 173.095 174.700 0.105 0.000 1.014 21 T CA -1.612 60.533 62.100 0.075 0.000 1.049 21 T CB 1.386 70.275 68.868 0.036 0.000 1.001 21 T HN 0.148 nan 8.240 nan 0.000 0.525 22 P HA -0.153 nan 4.420 nan 0.000 0.215 22 P C 1.788 179.170 177.300 0.137 0.000 1.157 22 P CA 1.153 64.376 63.100 0.204 0.000 0.874 22 P CB 0.057 31.948 31.700 0.318 0.000 0.790 23 Q N -0.461 119.228 119.800 -0.185 0.000 2.050 23 Q HA -0.207 4.127 4.340 -0.009 0.000 0.202 23 Q C 2.276 178.164 176.000 -0.187 0.000 0.980 23 Q CA 1.573 57.008 55.803 -0.613 0.000 0.840 23 Q CB -0.168 28.207 28.738 -0.604 0.000 0.898 23 Q HN 0.110 nan 8.270 nan 0.000 0.424 24 R N -0.626 119.878 120.500 0.007 0.000 2.091 24 R HA -0.183 4.151 4.340 -0.009 0.000 0.238 24 R C 2.564 179.026 176.300 0.271 0.000 1.136 24 R CA 1.542 57.789 56.100 0.244 0.000 0.959 24 R CB -0.580 29.898 30.300 0.298 0.000 0.856 24 R HN 0.451 nan 8.270 nan 0.000 0.437 25 H N 0.536 119.671 119.070 0.108 0.000 2.319 25 H HA -0.086 4.465 4.556 -0.009 0.000 0.299 25 H C 1.810 177.190 175.328 0.087 0.000 1.092 25 H CA 1.961 58.058 56.048 0.082 0.000 1.302 25 H CB 0.066 29.881 29.762 0.087 0.000 1.373 25 H HN 0.267 nan 8.280 nan 0.000 0.497 26 A N 0.959 123.941 122.820 0.270 0.000 1.933 26 A HA -0.085 4.229 4.320 -0.009 0.000 0.218 26 A C 2.782 180.447 177.584 0.136 0.000 1.175 26 A CA 1.322 53.504 52.037 0.241 0.000 0.628 26 A CB -0.678 18.552 19.000 0.384 0.000 0.814 26 A HN 0.445 nan 8.150 nan 0.000 0.444 27 I N -0.525 120.105 120.570 0.100 0.000 2.252 27 I HA -0.228 3.936 4.170 -0.009 0.000 0.245 27 I C 2.373 178.572 176.117 0.137 0.000 1.102 27 I CA 0.944 62.324 61.300 0.132 0.000 1.385 27 I CB -0.306 37.794 38.000 0.166 0.000 1.064 27 I HN 0.280 nan 8.210 nan 0.000 0.414 28 L N 0.419 121.654 121.223 0.020 0.000 2.046 28 L HA -0.238 4.097 4.340 -0.009 0.000 0.208 28 L C 2.650 179.361 176.870 -0.265 0.000 1.077 28 L CA 1.503 56.209 54.840 -0.224 0.000 0.747 28 L CB -0.548 41.279 42.059 -0.387 0.000 0.896 28 L HN 0.324 nan 8.230 nan 0.000 0.432 29 E N -0.369 119.709 120.200 -0.204 0.000 2.058 29 E HA -0.312 4.033 4.350 -0.009 0.000 0.194 29 E C 2.204 178.746 176.600 -0.096 0.000 0.997 29 E CA 1.660 57.957 56.400 -0.172 0.000 0.801 29 E CB -0.244 29.405 29.700 -0.085 0.000 0.746 29 E HN 0.434 nan 8.360 nan 0.000 0.450 30 Y N 1.065 121.310 120.300 -0.091 0.000 2.128 30 Y HA -0.247 4.297 4.550 -0.010 0.000 0.284 30 Y C 2.071 177.924 175.900 -0.079 0.000 1.154 30 Y CA 1.944 60.012 58.100 -0.054 0.000 1.149 30 Y CB -0.238 38.216 38.460 -0.009 0.000 0.976 30 Y HN 0.045 nan 8.280 nan 0.000 0.505 31 L N -1.302 119.938 121.223 0.028 0.000 2.046 31 L HA -0.231 4.103 4.340 -0.009 0.000 0.208 31 L C 2.317 179.019 176.870 -0.281 0.000 1.077 31 L CA 1.095 55.907 54.840 -0.045 0.000 0.747 31 L CB -0.675 41.407 42.059 0.038 0.000 0.896 31 L HN 0.124 nan 8.230 nan 0.000 0.432 32 V N 0.046 119.659 119.914 -0.501 0.000 2.427 32 V HA -0.252 3.863 4.120 -0.009 0.000 0.248 32 V C 1.735 177.639 176.094 -0.317 0.000 1.051 32 V CA 2.064 64.011 62.300 -0.588 0.000 1.048 32 V CB -0.682 30.727 31.823 -0.689 0.000 0.666 32 V HN 0.538 nan 8.190 nan 0.000 0.456 33 N N -0.610 117.920 118.700 -0.283 0.000 2.424 33 N HA -0.000 4.734 4.740 -0.009 0.000 0.178 33 N C 0.852 176.220 175.510 -0.236 0.000 1.060 33 N CA 0.222 53.136 53.050 -0.226 0.000 0.901 33 N CB 0.205 38.571 38.487 -0.201 0.000 0.979 33 N HN 0.313 nan 8.380 nan 0.000 0.451 34 S N 0.947 116.465 115.700 -0.302 0.000 2.537 34 S HA 0.145 4.610 4.470 -0.009 0.000 0.275 34 S C 1.405 175.943 174.600 -0.105 0.000 1.272 34 S CA -0.804 57.233 58.200 -0.272 0.000 1.050 34 S CB 0.580 63.529 63.200 -0.418 0.000 0.961 34 S HN 0.080 nan 8.310 nan 0.000 0.496 35 M N 3.846 123.399 119.600 -0.078 0.000 2.287 35 M HA 0.272 4.747 4.480 -0.009 0.000 0.266 35 M C 1.010 177.287 176.300 -0.038 0.000 1.079 35 M CA 0.560 55.835 55.300 -0.041 0.000 1.146 35 M CB -2.302 30.265 32.600 -0.055 0.000 1.374 35 M HN 0.573 nan 8.290 nan 0.000 0.435 36 A N 1.343 124.144 122.820 -0.032 0.000 2.296 36 A HA 0.347 4.661 4.320 -0.009 0.000 0.264 36 A C -0.685 176.971 177.584 0.120 0.000 1.097 36 A CA -0.322 51.693 52.037 -0.036 0.000 0.811 36 A CB -0.148 18.855 19.000 0.004 0.000 1.072 36 A HN 0.498 nan 8.150 nan 0.000 0.495 37 H N 1.481 120.599 119.070 0.079 0.000 2.787 37 H HA 0.360 4.913 4.556 -0.004 0.000 0.275 37 H C -2.257 173.161 175.328 0.150 0.000 1.183 37 H CA -2.182 53.936 56.048 0.118 0.000 1.290 37 H CB -0.113 29.697 29.762 0.080 0.000 1.438 37 H HN 0.429 nan 8.280 nan 0.000 0.487 38 P HA 0.063 nan 4.420 nan 0.000 0.276 38 P C 0.287 177.780 177.300 0.321 0.000 1.244 38 P CA -0.453 62.831 63.100 0.308 0.000 0.801 38 P CB 1.195 33.138 31.700 0.404 0.000 1.006 39 T N -2.569 112.125 114.554 0.234 0.000 2.847 39 T HA 0.426 4.770 4.350 -0.009 0.000 0.279 39 T C 1.527 176.299 174.700 0.120 0.000 0.984 39 T CA -0.082 62.161 62.100 0.239 0.000 0.988 39 T CB 0.396 69.356 68.868 0.155 0.000 1.040 39 T HN 0.383 nan 8.240 nan 0.000 0.528 40 A N 0.742 123.545 122.820 -0.028 0.000 1.908 40 A HA -0.088 4.226 4.320 -0.009 0.000 0.218 40 A C 1.942 179.406 177.584 -0.200 0.000 1.181 40 A CA 1.897 53.695 52.037 -0.398 0.000 0.627 40 A CB -1.213 17.043 19.000 -1.241 0.000 0.818 40 A HN 0.899 nan 8.150 nan 0.000 0.445 41 D N 0.286 120.640 120.400 -0.076 0.000 2.123 41 D HA -0.125 4.509 4.640 -0.009 0.000 0.196 41 D C 1.436 177.767 176.300 0.052 0.000 0.992 41 D CA 1.407 55.417 54.000 0.017 0.000 0.833 41 D CB -0.330 40.496 40.800 0.044 0.000 0.954 41 D HN 0.395 nan 8.370 nan 0.000 0.455 42 D N -0.019 120.397 120.400 0.027 0.000 2.104 42 D HA -0.111 4.524 4.640 -0.009 0.000 0.194 42 D C 2.273 178.482 176.300 -0.152 0.000 0.994 42 D CA 0.578 54.587 54.000 0.016 0.000 0.830 42 D CB -0.234 40.626 40.800 0.099 0.000 0.959 42 D HN 0.279 nan 8.370 nan 0.000 0.452 43 I N -0.085 120.333 120.570 -0.253 0.000 2.202 43 I HA -0.285 3.880 4.170 -0.009 0.000 0.242 43 I C 2.401 178.330 176.117 -0.314 0.000 1.091 43 I CA 0.862 61.845 61.300 -0.529 0.000 1.368 43 I CB -0.356 37.413 38.000 -0.386 0.000 1.058 43 I HN -0.010 nan 8.210 nan 0.000 0.410 44 Y N 2.146 122.298 120.300 -0.246 0.000 2.081 44 Y HA -0.348 4.196 4.550 -0.010 0.000 0.280 44 Y C 2.549 178.389 175.900 -0.100 0.000 1.163 44 Y CA 1.871 59.880 58.100 -0.151 0.000 1.135 44 Y CB -0.190 38.201 38.460 -0.117 0.000 0.970 44 Y HN -0.034 nan 8.280 nan 0.000 0.498 45 K N -0.123 120.243 120.400 -0.056 0.000 2.063 45 K HA -0.203 4.112 4.320 -0.009 0.000 0.208 45 K C 2.313 178.822 176.600 -0.153 0.000 1.048 45 K CA 1.247 57.477 56.287 -0.094 0.000 0.928 45 K CB -0.427 32.095 32.500 0.036 0.000 0.713 45 K HN 0.465 nan 8.250 nan 0.000 0.442 46 A N 0.708 123.434 122.820 -0.157 0.000 1.969 46 A HA -0.070 4.245 4.320 -0.009 0.000 0.218 46 A C 1.908 179.436 177.584 -0.094 0.000 1.169 46 A CA 1.214 53.190 52.037 -0.102 0.000 0.635 46 A CB -0.192 18.729 19.000 -0.131 0.000 0.810 46 A HN 0.178 nan 8.150 nan 0.000 0.445 47 L N -1.177 119.953 121.223 -0.154 0.000 2.642 47 L HA 0.049 4.384 4.340 -0.009 0.000 0.233 47 L C 2.212 179.081 176.870 -0.002 0.000 1.077 47 L CA 0.777 55.608 54.840 -0.016 0.000 0.879 47 L CB -0.210 41.875 42.059 0.043 0.000 1.151 47 L HN 0.518 nan 8.230 nan 0.000 0.495 48 E N 1.058 121.106 120.200 -0.253 0.000 2.160 48 E HA -0.160 4.185 4.350 -0.009 0.000 0.195 48 E C 2.064 178.588 176.600 -0.126 0.000 0.991 48 E CA 1.457 57.687 56.400 -0.284 0.000 0.810 48 E CB -0.800 28.404 29.700 -0.826 0.000 0.742 48 E HN 0.269 nan 8.360 nan 0.000 0.466 49 G N 1.493 110.213 108.800 -0.133 0.000 2.479 49 G HA2 -0.339 3.615 3.960 -0.009 0.000 0.220 49 G HA3 -0.339 3.615 3.960 -0.009 0.000 0.220 49 G C 1.455 176.281 174.900 -0.123 0.000 1.115 49 G CA 1.086 46.125 45.100 -0.101 0.000 0.757 49 G HN 0.550 nan 8.290 nan 0.000 0.560 50 K N -1.294 119.001 120.400 -0.176 0.000 2.358 50 K HA 0.363 4.678 4.320 -0.009 0.000 0.197 50 K C -0.512 175.700 176.600 -0.646 0.000 1.025 50 K CA -0.276 55.772 56.287 -0.399 0.000 1.104 50 K CB 0.237 32.443 32.500 -0.489 0.000 0.855 50 K HN 0.139 nan 8.250 nan 0.000 0.531 51 F N 1.414 121.332 119.950 -0.052 0.000 2.646 51 F HA 0.359 4.880 4.527 -0.010 0.000 0.364 51 F C -2.085 173.699 175.800 -0.026 0.000 1.137 51 F CA -2.626 55.355 58.000 -0.033 0.000 1.085 51 F CB 2.022 41.004 39.000 -0.031 0.000 1.331 51 F HN -0.164 nan 8.300 nan 0.000 0.472 52 P HA -0.136 nan 4.420 nan 0.000 0.218 52 P C 0.831 178.193 177.300 0.103 0.000 1.148 52 P CA 1.344 64.492 63.100 0.079 0.000 0.822 52 P CB 0.326 32.053 31.700 0.046 0.000 0.784 53 N N -1.363 117.411 118.700 0.125 0.000 2.270 53 N HA 0.075 4.810 4.740 -0.009 0.000 0.198 53 N C 0.605 176.170 175.510 0.093 0.000 1.117 53 N CA 0.003 53.110 53.050 0.095 0.000 0.845 53 N CB -0.183 38.349 38.487 0.074 0.000 0.980 53 N HN 0.285 nan 8.380 nan 0.000 0.486 54 M N 1.463 121.141 119.600 0.130 0.000 2.217 54 M HA 0.114 4.589 4.480 -0.009 0.000 0.354 54 M C -0.044 176.391 176.300 0.225 0.000 1.225 54 M CA 0.071 55.438 55.300 0.111 0.000 1.137 54 M CB 0.577 33.226 32.600 0.081 0.000 1.576 54 M HN 0.049 nan 8.290 nan 0.000 0.461 55 S N 2.911 118.712 115.700 0.167 0.000 2.704 55 S HA 0.452 4.917 4.470 -0.009 0.000 0.296 55 S C 0.437 175.037 174.600 -0.000 0.000 1.138 55 S CA -1.033 57.228 58.200 0.102 0.000 0.875 55 S CB 1.434 64.641 63.200 0.010 0.000 1.151 55 S HN 0.567 nan 8.310 nan 0.000 0.500 56 V N 1.261 121.014 119.914 -0.268 0.000 2.392 56 V HA -0.146 3.969 4.120 -0.009 0.000 0.249 56 V C 2.949 179.050 176.094 0.012 0.000 1.059 56 V CA 2.499 64.686 62.300 -0.188 0.000 1.051 56 V CB -1.666 30.019 31.823 -0.231 0.000 0.658 56 V HN 0.985 nan 8.190 nan 0.000 0.455 57 A N -0.698 122.142 122.820 0.033 0.000 1.883 57 A HA -0.265 4.049 4.320 -0.009 0.000 0.217 57 A C 2.425 180.030 177.584 0.034 0.000 1.186 57 A CA 2.634 54.715 52.037 0.072 0.000 0.624 57 A CB -1.051 17.960 19.000 0.018 0.000 0.822 57 A HN 0.456 nan 8.150 nan 0.000 0.444 58 T N -0.510 114.037 114.554 -0.012 0.000 2.788 58 T HA -0.106 4.238 4.350 -0.009 0.000 0.268 58 T C 1.877 176.509 174.700 -0.114 0.000 1.044 58 T CA 1.551 63.618 62.100 -0.056 0.000 1.139 58 T CB -0.362 68.480 68.868 -0.042 0.000 0.867 58 T HN 0.160 nan 8.240 nan 0.000 0.454 59 V N -0.029 119.814 119.914 -0.119 0.000 2.261 59 V HA -0.175 3.939 4.120 -0.009 0.000 0.246 59 V C 1.972 177.894 176.094 -0.287 0.000 1.047 59 V CA 1.660 63.822 62.300 -0.229 0.000 1.015 59 V CB -0.754 30.925 31.823 -0.240 0.000 0.642 59 V HN 0.569 nan 8.190 nan 0.000 0.446 60 Y N 0.880 121.061 120.300 -0.198 0.000 2.165 60 Y HA -0.254 4.290 4.550 -0.009 0.000 0.286 60 Y C 2.501 178.275 175.900 -0.209 0.000 1.155 60 Y CA 2.109 60.088 58.100 -0.202 0.000 1.164 60 Y CB -0.428 37.975 38.460 -0.095 0.000 0.978 60 Y HN 0.375 nan 8.280 nan 0.000 0.513 61 N N -0.097 118.594 118.700 -0.014 0.000 2.120 61 N HA -0.198 4.536 4.740 -0.009 0.000 0.188 61 N C 1.267 176.651 175.510 -0.210 0.000 1.024 61 N CA 1.363 54.362 53.050 -0.085 0.000 0.852 61 N CB -0.322 38.119 38.487 -0.077 0.000 1.003 61 N HN 0.466 nan 8.380 nan 0.000 0.424 62 N N 0.625 119.126 118.700 -0.332 0.000 2.216 62 N HA -0.009 4.725 4.740 -0.009 0.000 0.183 62 N C 1.596 176.553 175.510 -0.923 0.000 1.017 62 N CA 0.486 53.152 53.050 -0.641 0.000 0.861 62 N CB 0.035 38.133 38.487 -0.649 0.000 0.986 62 N HN 0.125 nan 8.380 nan 0.000 0.428 63 L N 0.745 121.606 121.223 -0.603 0.000 2.083 63 L HA -0.137 4.198 4.340 -0.009 0.000 0.209 63 L C 2.577 179.344 176.870 -0.171 0.000 1.083 63 L CA 0.945 55.520 54.840 -0.442 0.000 0.752 63 L CB -0.298 41.356 42.059 -0.676 0.000 0.899 63 L HN 0.209 nan 8.230 nan 0.000 0.433 64 R N 0.015 120.441 120.500 -0.125 0.000 2.073 64 R HA -0.141 4.193 4.340 -0.009 0.000 0.234 64 R C 2.238 178.525 176.300 -0.022 0.000 1.134 64 R CA 1.519 57.611 56.100 -0.013 0.000 0.952 64 R CB -0.189 30.107 30.300 -0.007 0.000 0.850 64 R HN 0.138 nan 8.270 nan 0.000 0.433 65 V N 1.099 120.944 119.914 -0.114 0.000 2.287 65 V HA -0.266 3.848 4.120 -0.009 0.000 0.248 65 V C 2.210 178.382 176.094 0.130 0.000 1.053 65 V CA 1.798 64.072 62.300 -0.044 0.000 1.027 65 V CB -0.650 31.103 31.823 -0.116 0.000 0.646 65 V HN 0.230 nan 8.190 nan 0.000 0.447 66 F N 0.480 120.436 119.950 0.011 0.000 2.134 66 F HA -0.126 4.395 4.527 -0.010 0.000 0.299 66 F C 2.544 178.361 175.800 0.028 0.000 1.097 66 F CA 1.629 59.644 58.000 0.024 0.000 1.264 66 F CB -1.168 37.853 39.000 0.035 0.000 1.001 66 F HN 0.080 nan 8.300 nan 0.000 0.479 67 R N 0.791 121.434 120.500 0.238 0.000 2.081 67 R HA -0.176 4.158 4.340 -0.009 0.000 0.235 67 R C 1.949 178.308 176.300 0.099 0.000 1.131 67 R CA 1.833 58.026 56.100 0.156 0.000 0.960 67 R CB -0.290 30.107 30.300 0.161 0.000 0.856 67 R HN 0.322 nan 8.270 nan 0.000 0.436 68 E N -0.401 119.853 120.200 0.090 0.000 2.268 68 E HA -0.084 4.261 4.350 -0.009 0.000 0.195 68 E C 1.366 178.000 176.600 0.056 0.000 0.995 68 E CA 1.140 57.575 56.400 0.059 0.000 0.836 68 E CB 0.187 29.914 29.700 0.045 0.000 0.763 68 E HN 0.251 nan 8.360 nan 0.000 0.491 69 S N -0.707 115.043 115.700 0.083 0.000 2.575 69 S HA 0.146 4.610 4.470 -0.009 0.000 0.215 69 S C 1.227 175.838 174.600 0.020 0.000 0.966 69 S CA 0.448 58.684 58.200 0.061 0.000 0.911 69 S CB 0.816 64.076 63.200 0.099 0.000 0.780 69 S HN 0.490 nan 8.310 nan 0.000 0.514 70 G N 1.342 110.150 108.800 0.014 0.000 2.143 70 G HA2 -0.242 3.712 3.960 -0.009 0.000 0.248 70 G HA3 -0.242 3.712 3.960 -0.009 0.000 0.248 70 G C 0.541 175.383 174.900 -0.097 0.000 0.991 70 G CA 0.418 45.497 45.100 -0.035 0.000 0.689 70 G HN 0.519 nan 8.290 nan 0.000 0.522 71 L N -1.101 120.079 121.223 -0.071 0.000 2.513 71 L HA 0.370 4.704 4.340 -0.009 0.000 0.222 71 L C 0.710 177.465 176.870 -0.193 0.000 1.096 71 L CA 0.364 55.085 54.840 -0.199 0.000 0.857 71 L CB 0.501 42.487 42.059 -0.122 0.000 1.026 71 L HN 0.158 nan 8.230 nan 0.000 0.469 72 V N -0.083 119.834 119.914 0.006 0.000 2.841 72 V HA 0.419 4.534 4.120 -0.009 0.000 0.310 72 V C -0.647 175.504 176.094 0.095 0.000 1.090 72 V CA -0.936 61.429 62.300 0.108 0.000 0.930 72 V CB 2.624 34.630 31.823 0.305 0.000 1.014 72 V HN -0.084 nan 8.190 nan 0.000 0.425 73 K N 2.486 122.925 120.400 0.064 0.000 2.221 73 K HA 0.489 4.804 4.320 -0.009 0.000 0.258 73 K C -0.492 176.124 176.600 0.026 0.000 0.944 73 K CA -0.539 55.767 56.287 0.031 0.000 0.823 73 K CB 2.313 34.792 32.500 -0.035 0.000 1.113 73 K HN 0.816 nan 8.250 nan 0.000 0.431 74 E N 3.691 123.890 120.200 -0.002 0.000 2.167 74 E HA 0.224 4.568 4.350 -0.009 0.000 0.284 74 E C -0.811 175.673 176.600 -0.194 0.000 1.016 74 E CA -0.434 55.851 56.400 -0.191 0.000 0.817 74 E CB 0.567 30.227 29.700 -0.067 0.000 1.080 74 E HN 0.353 nan 8.360 nan 0.000 0.397 75 L N 4.693 125.749 121.223 -0.279 0.000 2.272 75 L HA 0.376 4.710 4.340 -0.009 0.000 0.289 75 L C 0.237 177.045 176.870 -0.104 0.000 1.032 75 L CA -0.689 54.072 54.840 -0.131 0.000 0.810 75 L CB 1.307 43.323 42.059 -0.072 0.000 1.205 75 L HN 0.580 nan 8.230 nan 0.000 0.422 76 T N -0.439 114.102 114.554 -0.022 0.000 2.888 76 T HA 0.604 4.948 4.350 -0.009 0.000 0.284 76 T C -1.025 173.748 174.700 0.123 0.000 1.017 76 T CA -0.774 61.338 62.100 0.020 0.000 1.022 76 T CB 1.981 70.847 68.868 -0.003 0.000 1.013 76 T HN 0.441 nan 8.240 nan 0.000 0.465 77 Y N 0.887 121.178 120.300 -0.016 0.000 2.399 77 Y HA 0.499 5.047 4.550 -0.003 0.000 0.327 77 Y C 0.705 176.605 175.900 0.001 0.000 1.111 77 Y CA 0.325 58.423 58.100 -0.003 0.000 1.047 77 Y CB 1.197 39.660 38.460 0.005 0.000 1.259 77 Y HN 1.287 nan 8.280 nan 0.000 0.434 78 G N 4.502 112.956 108.800 -0.576 0.000 2.684 78 G HA2 -0.377 3.577 3.960 -0.009 0.000 0.332 78 G HA3 -0.377 3.577 3.960 -0.009 0.000 0.332 78 G C 0.350 175.159 174.900 -0.152 0.000 1.306 78 G CA 1.048 45.878 45.100 -0.450 0.000 1.002 78 G HN 0.728 nan 8.290 nan 0.000 0.545 79 D N 2.021 122.376 120.400 -0.075 0.000 2.342 79 D HA 0.465 5.099 4.640 -0.009 0.000 0.221 79 D C 1.174 177.501 176.300 0.044 0.000 1.101 79 D CA 0.763 54.756 54.000 -0.011 0.000 0.837 79 D CB 0.091 40.888 40.800 -0.005 0.000 0.938 79 D HN 0.722 nan 8.370 nan 0.000 0.508 80 A N 0.354 123.229 122.820 0.091 0.000 2.304 80 A HA 0.413 4.728 4.320 -0.009 0.000 0.271 80 A C 0.753 178.398 177.584 0.102 0.000 1.091 80 A CA -0.319 51.795 52.037 0.128 0.000 0.812 80 A CB 0.738 19.866 19.000 0.212 0.000 1.056 80 A HN 0.011 nan 8.150 nan 0.000 0.489 81 S N 0.669 116.435 115.700 0.111 0.000 2.579 81 S HA 0.242 4.706 4.470 -0.009 0.000 0.275 81 S C 0.792 175.463 174.600 0.118 0.000 1.345 81 S CA -0.318 57.965 58.200 0.139 0.000 1.031 81 S CB 0.427 63.736 63.200 0.182 0.000 0.892 81 S HN 0.744 nan 8.310 nan 0.000 0.529 82 S N 1.668 117.440 115.700 0.120 0.000 2.579 82 S HA 0.260 4.724 4.470 -0.009 0.000 0.275 82 S C 0.459 174.961 174.600 -0.164 0.000 1.345 82 S CA -0.258 57.897 58.200 -0.074 0.000 1.031 82 S CB 0.347 63.446 63.200 -0.168 0.000 0.892 82 S HN 0.496 nan 8.310 nan 0.000 0.529 83 R N 0.010 120.300 120.500 -0.349 0.000 2.873 83 R HA 0.618 4.952 4.340 -0.009 0.000 0.264 83 R C -1.495 174.439 176.300 -0.610 0.000 1.026 83 R CA -0.550 55.410 56.100 -0.234 0.000 1.002 83 R CB 1.126 31.432 30.300 0.010 0.000 1.174 83 R HN 0.482 nan 8.270 nan 0.000 0.488 84 F N 0.036 120.039 119.950 0.088 0.000 2.539 84 F HA 0.226 4.747 4.527 -0.010 0.000 0.318 84 F C -0.385 175.389 175.800 -0.043 0.000 1.135 84 F CA -0.891 57.135 58.000 0.043 0.000 0.915 84 F CB 1.915 40.971 39.000 0.092 0.000 1.176 84 F HN 0.317 nan 8.300 nan 0.000 0.440 85 D N 3.228 123.597 120.400 -0.052 0.000 2.381 85 D HA 0.213 4.848 4.640 -0.009 0.000 0.235 85 D C -0.970 175.340 176.300 0.016 0.000 1.068 85 D CA -0.411 53.413 54.000 -0.292 0.000 0.832 85 D CB 0.780 41.225 40.800 -0.591 0.000 1.101 85 D HN 0.255 nan 8.370 nan 0.000 0.515 86 F N 4.221 124.161 119.950 -0.016 0.000 2.484 86 F HA 0.303 4.824 4.527 -0.011 0.000 0.360 86 F C -0.562 175.218 175.800 -0.032 0.000 1.101 86 F CA -0.300 57.694 58.000 -0.010 0.000 1.251 86 F CB 0.720 39.710 39.000 -0.017 0.000 1.132 86 F HN 0.118 nan 8.300 nan 0.000 0.570 87 V N 5.874 125.265 119.914 -0.872 0.000 2.383 87 V HA 0.255 4.369 4.120 -0.009 0.000 0.275 87 V C 0.042 175.705 176.094 -0.719 0.000 1.036 87 V CA -0.528 61.424 62.300 -0.581 0.000 0.889 87 V CB 1.211 32.795 31.823 -0.397 0.000 0.985 87 V HN 0.846 nan 8.190 nan 0.000 0.459 88 T N 3.733 118.052 114.554 -0.391 0.000 2.799 88 T HA 0.272 4.616 4.350 -0.009 0.000 0.286 88 T C 0.388 174.865 174.700 -0.372 0.000 0.973 88 T CA -0.226 61.637 62.100 -0.395 0.000 1.035 88 T CB 1.195 69.761 68.868 -0.504 0.000 0.932 88 T HN 0.657 nan 8.240 nan 0.000 0.469 89 S N 3.158 118.642 115.700 -0.360 0.000 2.560 89 S HA 0.096 4.561 4.470 -0.009 0.000 0.284 89 S C 0.368 174.665 174.600 -0.505 0.000 1.327 89 S CA -0.468 57.497 58.200 -0.392 0.000 1.055 89 S CB 0.239 63.206 63.200 -0.389 0.000 0.868 89 S HN 0.565 nan 8.310 nan 0.000 0.506 90 D N 1.499 121.569 120.400 -0.550 0.000 2.348 90 D HA 0.316 4.951 4.640 -0.009 0.000 0.249 90 D C -0.152 175.559 176.300 -0.982 0.000 1.110 90 D CA 0.006 53.566 54.000 -0.733 0.000 0.967 90 D CB 0.526 40.777 40.800 -0.915 0.000 1.139 90 D HN 0.501 nan 8.370 nan 0.000 0.466 91 H N 0.153 118.812 119.070 -0.685 0.000 2.771 91 H HA 0.303 4.853 4.556 -0.009 0.000 0.361 91 H C -1.026 173.647 175.328 -1.091 0.000 1.108 91 H CA -0.373 55.271 56.048 -0.675 0.000 1.201 91 H CB 1.191 30.738 29.762 -0.357 0.000 1.681 91 H HN 0.332 nan 8.280 nan 0.000 0.534 92 Y N 1.297 121.193 120.300 -0.674 0.000 2.373 92 Y HA 0.366 4.910 4.550 -0.009 0.000 0.336 92 Y C -0.165 175.164 175.900 -0.951 0.000 0.979 92 Y CA -0.656 56.904 58.100 -0.901 0.000 1.080 92 Y CB 1.588 39.176 38.460 -1.454 0.000 1.190 92 Y HN 0.576 nan 8.280 nan 0.000 0.446 93 H N 0.854 119.903 119.070 -0.034 0.000 2.679 93 H HA 0.788 5.338 4.556 -0.009 0.000 0.360 93 H C -0.995 174.499 175.328 0.277 0.000 1.105 93 H CA -1.137 54.991 56.048 0.133 0.000 1.196 93 H CB 1.810 31.582 29.762 0.017 0.000 1.636 93 H HN 0.800 nan 8.280 nan 0.000 0.531 94 A N 3.511 126.576 122.820 0.409 0.000 2.292 94 A HA 0.624 4.938 4.320 -0.009 0.000 0.319 94 A C -0.621 177.000 177.584 0.061 0.000 1.206 94 A CA -0.530 51.608 52.037 0.168 0.000 0.835 94 A CB 0.213 19.266 19.000 0.089 0.000 1.164 94 A HN 0.670 nan 8.150 nan 0.000 0.505 95 I N 2.110 122.651 120.570 -0.049 0.000 2.447 95 I HA 0.219 4.383 4.170 -0.009 0.000 0.287 95 I C -0.317 175.833 176.117 0.055 0.000 1.023 95 I CA -0.473 60.809 61.300 -0.030 0.000 1.083 95 I CB 1.695 39.612 38.000 -0.138 0.000 1.245 95 I HN 0.667 nan 8.210 nan 0.000 0.434 96 C N 6.517 125.856 119.300 0.065 0.000 2.566 96 C HA 0.152 4.607 4.460 -0.009 0.000 0.393 96 C C 1.644 176.692 174.990 0.098 0.000 1.309 96 C CA -0.205 58.857 59.018 0.074 0.000 1.801 96 C CB -0.395 27.374 27.740 0.049 0.000 2.493 96 C HN 0.875 nan 8.230 nan 0.000 0.575 97 E N 2.931 123.197 120.200 0.110 0.000 2.347 97 E HA -0.113 4.232 4.350 -0.009 0.000 0.196 97 E C 0.998 177.631 176.600 0.055 0.000 1.008 97 E CA 0.944 57.401 56.400 0.096 0.000 0.852 97 E CB 0.195 29.945 29.700 0.084 0.000 0.783 97 E HN 0.709 nan 8.360 nan 0.000 0.505 98 N N -0.078 118.650 118.700 0.046 0.000 2.436 98 N HA -0.052 4.683 4.740 -0.009 0.000 0.178 98 N C 1.807 177.334 175.510 0.028 0.000 1.026 98 N CA 1.080 54.149 53.050 0.031 0.000 0.880 98 N CB 0.058 38.560 38.487 0.026 0.000 1.061 98 N HN 0.303 nan 8.380 nan 0.000 0.434 99 C N -2.525 116.794 119.300 0.032 0.000 3.392 99 C HA 0.681 5.135 4.460 -0.009 0.000 0.301 99 C C 1.505 176.513 174.990 0.029 0.000 1.354 99 C CA 0.178 59.212 59.018 0.026 0.000 1.732 99 C CB 0.026 27.780 27.740 0.023 0.000 2.269 99 C HN 0.427 nan 8.230 nan 0.000 0.673 100 G N 1.530 110.354 108.800 0.039 0.000 2.159 100 G HA2 -0.284 3.671 3.960 -0.009 0.000 0.256 100 G HA3 -0.284 3.671 3.960 -0.009 0.000 0.256 100 G C 0.090 175.011 174.900 0.034 0.000 0.977 100 G CA 0.514 45.639 45.100 0.042 0.000 0.652 100 G HN 0.923 nan 8.290 nan 0.000 0.531 101 K N 0.491 120.910 120.400 0.033 0.000 2.489 101 K HA 0.402 4.717 4.320 -0.009 0.000 0.278 101 K C 0.233 176.852 176.600 0.032 0.000 1.000 101 K CA 0.040 56.345 56.287 0.030 0.000 1.012 101 K CB 0.034 32.553 32.500 0.032 0.000 0.903 101 K HN 0.317 nan 8.250 nan 0.000 0.485 102 I N 4.502 125.088 120.570 0.027 0.000 2.433 102 I HA 0.235 4.400 4.170 -0.009 0.000 0.292 102 I C -0.829 175.333 176.117 0.075 0.000 1.001 102 I CA -1.172 60.147 61.300 0.032 0.000 1.119 102 I CB 2.032 40.013 38.000 -0.032 0.000 1.289 102 I HN 0.256 nan 8.210 nan 0.000 0.438 103 V N 4.958 124.952 119.914 0.133 0.000 2.444 103 V HA 0.292 4.407 4.120 -0.009 0.000 0.294 103 V C -0.449 175.822 176.094 0.295 0.000 1.022 103 V CA -0.818 61.585 62.300 0.172 0.000 0.850 103 V CB 1.920 33.824 31.823 0.135 0.000 0.992 103 V HN 0.608 nan 8.190 nan 0.000 0.426 104 D N 4.732 125.303 120.400 0.284 0.000 2.345 104 D HA 0.478 5.113 4.640 -0.009 0.000 0.247 104 D C -0.345 176.162 176.300 0.345 0.000 1.108 104 D CA 0.388 54.569 54.000 0.302 0.000 0.894 104 D CB 1.624 42.567 40.800 0.239 0.000 1.203 104 D HN 0.447 nan 8.370 nan 0.000 0.430 105 F N -0.939 119.094 119.950 0.139 0.000 2.650 105 F HA 0.507 5.028 4.527 -0.009 0.000 0.320 105 F C -0.659 175.226 175.800 0.141 0.000 1.091 105 F CA -1.356 56.714 58.000 0.116 0.000 0.962 105 F CB 1.312 40.352 39.000 0.067 0.000 1.363 105 F HN 0.217 nan 8.300 nan 0.000 0.482 106 H N 0.196 119.334 119.070 0.113 0.000 2.457 106 H HA 0.558 5.108 4.556 -0.009 0.000 0.335 106 H C -2.161 173.084 175.328 -0.137 0.000 1.115 106 H CA -0.922 55.082 56.048 -0.073 0.000 1.219 106 H CB 1.403 31.158 29.762 -0.012 0.000 1.471 106 H HN 0.721 nan 8.280 nan 0.000 0.491 107 Y N 5.388 124.752 120.300 -1.561 0.000 2.470 107 Y HA 0.330 4.874 4.550 -0.010 0.000 0.341 107 Y C -2.437 172.824 175.900 -1.065 0.000 1.021 107 Y CA -2.749 54.641 58.100 -1.183 0.000 1.025 107 Y CB 2.401 40.274 38.460 -0.979 0.000 1.266 107 Y HN 0.595 nan 8.280 nan 0.000 0.448 108 P HA 0.250 nan 4.420 nan 0.000 0.228 108 P C 0.103 177.325 177.300 -0.131 0.000 1.748 108 P CA 1.112 63.983 63.100 -0.382 0.000 0.909 108 P CB -0.369 31.149 31.700 -0.305 0.000 1.882 109 G N 0.616 109.488 108.800 0.119 0.000 2.746 109 G HA2 -0.173 3.781 3.960 -0.009 0.000 0.685 109 G HA3 -0.173 3.781 3.960 -0.009 0.000 0.685 109 G C -0.696 174.422 174.900 0.364 0.000 1.350 109 G CA -0.855 44.441 45.100 0.327 0.000 0.837 109 G HN 0.321 nan 8.290 nan 0.000 0.564 110 L N 1.654 123.044 121.223 0.278 0.000 2.913 110 L HA 0.248 4.582 4.340 -0.009 0.000 0.283 110 L C 1.695 178.602 176.870 0.061 0.000 1.336 110 L CA 0.000 54.889 54.840 0.081 0.000 0.815 110 L CB 0.591 42.514 42.059 -0.226 0.000 1.188 110 L HN 0.840 nan 8.230 nan 0.000 0.551 111 D N 0.307 120.767 120.400 0.099 0.000 2.133 111 D HA -0.319 4.316 4.640 -0.009 0.000 0.195 111 D C 1.426 177.755 176.300 0.048 0.000 0.997 111 D CA 1.660 55.705 54.000 0.076 0.000 0.840 111 D CB 0.219 41.061 40.800 0.069 0.000 0.947 111 D HN 0.586 nan 8.370 nan 0.000 0.452 112 E N 0.577 120.801 120.200 0.039 0.000 2.058 112 E HA -0.159 4.185 4.350 -0.009 0.000 0.194 112 E C 2.275 178.881 176.600 0.011 0.000 0.997 112 E CA 1.424 57.839 56.400 0.024 0.000 0.801 112 E CB 0.150 29.864 29.700 0.023 0.000 0.746 112 E HN 0.209 nan 8.360 nan 0.000 0.450 113 V N 1.204 121.115 119.914 -0.006 0.000 2.358 113 V HA -0.216 3.899 4.120 -0.009 0.000 0.246 113 V C 2.178 178.260 176.094 -0.019 0.000 1.047 113 V CA 2.078 64.361 62.300 -0.028 0.000 1.035 113 V CB -0.619 31.160 31.823 -0.074 0.000 0.658 113 V HN 0.265 nan 8.190 nan 0.000 0.452 114 E N 0.073 120.269 120.200 -0.007 0.000 2.077 114 E HA -0.281 4.064 4.350 -0.009 0.000 0.193 114 E C 2.369 178.995 176.600 0.044 0.000 0.989 114 E CA 1.525 57.939 56.400 0.024 0.000 0.800 114 E CB -0.177 29.565 29.700 0.070 0.000 0.746 114 E HN 0.673 nan 8.360 nan 0.000 0.452 115 Q N 0.244 120.073 119.800 0.047 0.000 2.084 115 Q HA -0.171 4.163 4.340 -0.009 0.000 0.202 115 Q C 2.244 178.285 176.000 0.068 0.000 0.978 115 Q CA 0.944 56.782 55.803 0.057 0.000 0.844 115 Q CB -0.072 28.692 28.738 0.044 0.000 0.898 115 Q HN 0.165 nan 8.270 nan 0.000 0.426 116 L N 0.350 121.603 121.223 0.050 0.000 2.072 116 L HA -0.046 4.288 4.340 -0.009 0.000 0.205 116 L C 2.126 179.045 176.870 0.082 0.000 1.079 116 L CA 1.836 56.719 54.840 0.071 0.000 0.752 116 L CB -0.731 41.352 42.059 0.040 0.000 0.906 116 L HN 0.124 nan 8.230 nan 0.000 0.436 117 A N -0.371 122.466 122.820 0.029 0.000 1.908 117 A HA -0.152 4.162 4.320 -0.009 0.000 0.218 117 A C 2.468 180.060 177.584 0.013 0.000 1.181 117 A CA 1.885 53.914 52.037 -0.013 0.000 0.627 117 A CB -1.216 17.747 19.000 -0.062 0.000 0.818 117 A HN 0.558 nan 8.150 nan 0.000 0.445 118 A N -1.040 121.817 122.820 0.062 0.000 1.892 118 A HA -0.276 4.039 4.320 -0.009 0.000 0.218 118 A C 2.172 179.825 177.584 0.115 0.000 1.188 118 A CA 1.933 54.034 52.037 0.107 0.000 0.631 118 A CB -1.058 18.010 19.000 0.115 0.000 0.822 118 A HN 0.797 nan 8.150 nan 0.000 0.447 119 H N 0.130 119.223 119.070 0.038 0.000 2.293 119 H HA -0.116 4.434 4.556 -0.010 0.000 0.300 119 H C 2.117 177.464 175.328 0.032 0.000 1.082 119 H CA 2.651 58.719 56.048 0.033 0.000 1.308 119 H CB -0.109 29.667 29.762 0.023 0.000 1.375 119 H HN 0.398 nan 8.280 nan 0.000 0.495 120 V N -0.134 119.721 119.914 -0.099 0.000 2.719 120 V HA -0.076 4.039 4.120 -0.009 0.000 0.252 120 V C 2.347 178.381 176.094 -0.099 0.000 1.065 120 V CA 1.891 64.100 62.300 -0.151 0.000 1.086 120 V CB -0.794 31.013 31.823 -0.027 0.000 0.700 120 V HN 0.603 nan 8.190 nan 0.000 0.467 121 T N -3.770 110.761 114.554 -0.037 0.000 3.014 121 T HA 0.414 4.758 4.350 -0.009 0.000 0.250 121 T C 1.798 176.610 174.700 0.187 0.000 1.060 121 T CA 0.996 63.120 62.100 0.040 0.000 1.040 121 T CB 0.369 69.184 68.868 -0.088 0.000 0.971 121 T HN 1.563 nan 8.240 nan 0.000 0.497 122 G N 1.042 109.915 108.800 0.121 0.000 2.184 122 G HA2 -0.223 3.732 3.960 -0.009 0.000 0.264 122 G HA3 -0.223 3.732 3.960 -0.009 0.000 0.264 122 G C -0.097 174.917 174.900 0.190 0.000 0.975 122 G CA 0.014 45.184 45.100 0.116 0.000 0.642 122 G HN 0.516 nan 8.290 nan 0.000 0.536 123 F N 1.147 121.087 119.950 -0.018 0.000 2.450 123 F HA 0.437 4.962 4.527 -0.004 0.000 0.339 123 F C 1.340 177.140 175.800 0.000 0.000 1.146 123 F CA -0.217 57.777 58.000 -0.010 0.000 1.267 123 F CB 0.683 39.678 39.000 -0.008 0.000 1.178 123 F HN -0.113 nan 8.300 nan 0.000 0.585 124 K N 2.160 122.641 120.400 0.135 0.000 2.248 124 K HA 0.402 4.716 4.320 -0.009 0.000 0.281 124 K C -0.980 175.711 176.600 0.152 0.000 1.054 124 K CA -0.536 55.812 56.287 0.101 0.000 0.903 124 K CB 1.415 33.923 32.500 0.015 0.000 1.077 124 K HN 0.269 nan 8.250 nan 0.000 0.474 125 V N 2.342 122.346 119.914 0.150 0.000 2.498 125 V HA 0.005 4.120 4.120 -0.009 0.000 0.279 125 V C 1.225 177.408 176.094 0.148 0.000 1.048 125 V CA 0.147 62.533 62.300 0.144 0.000 0.967 125 V CB 1.401 33.295 31.823 0.119 0.000 0.988 125 V HN 0.895 nan 8.190 nan 0.000 0.473 126 S N 2.964 118.750 115.700 0.144 0.000 2.438 126 S HA 0.148 4.613 4.470 -0.009 0.000 0.220 126 S C 0.459 175.193 174.600 0.223 0.000 1.045 126 S CA 0.538 58.867 58.200 0.215 0.000 0.940 126 S CB 0.064 63.469 63.200 0.342 0.000 0.863 126 S HN 1.008 nan 8.310 nan 0.000 0.539 127 H N -0.396 118.690 119.070 0.027 0.000 2.902 127 H HA 0.413 4.964 4.556 -0.010 0.000 0.297 127 H C -1.300 174.007 175.328 -0.035 0.000 1.406 127 H CA -0.659 55.340 56.048 -0.082 0.000 1.134 127 H CB 0.315 29.991 29.762 -0.143 0.000 1.833 127 H HN 0.563 nan 8.280 nan 0.000 0.527 128 H N -0.201 118.831 119.070 -0.063 0.000 2.985 128 H HA 0.596 5.146 4.556 -0.010 0.000 0.360 128 H C -1.120 174.122 175.328 -0.143 0.000 1.221 128 H CA -1.036 54.923 56.048 -0.149 0.000 1.121 128 H CB 2.976 32.661 29.762 -0.128 0.000 1.854 128 H HN 0.669 nan 8.280 nan 0.000 0.551 129 R N 2.003 122.527 120.500 0.040 0.000 2.513 129 R HA 0.377 4.711 4.340 -0.009 0.000 0.301 129 R C -1.767 174.528 176.300 -0.008 0.000 0.968 129 R CA -0.931 55.158 56.100 -0.017 0.000 0.872 129 R CB 1.854 32.196 30.300 0.070 0.000 1.177 129 R HN 0.543 nan 8.270 nan 0.000 0.444 130 L N 3.530 124.699 121.223 -0.090 0.000 2.313 130 L HA 0.457 4.791 4.340 -0.009 0.000 0.283 130 L C -0.911 175.973 176.870 0.023 0.000 1.013 130 L CA -0.031 54.804 54.840 -0.008 0.000 0.816 130 L CB 1.695 43.788 42.059 0.056 0.000 1.236 130 L HN 0.615 nan 8.230 nan 0.000 0.419 131 E N 6.204 126.426 120.200 0.037 0.000 2.145 131 E HA 0.449 4.794 4.350 -0.009 0.000 0.270 131 E C -1.044 175.464 176.600 -0.154 0.000 0.906 131 E CA -0.361 55.997 56.400 -0.070 0.000 0.761 131 E CB 1.916 31.526 29.700 -0.150 0.000 1.116 131 E HN 0.535 nan 8.360 nan 0.000 0.408 132 I N 3.618 124.118 120.570 -0.117 0.000 2.354 132 I HA 0.276 4.441 4.170 -0.009 0.000 0.292 132 I C -0.735 175.240 176.117 -0.236 0.000 0.989 132 I CA -0.781 60.471 61.300 -0.080 0.000 1.188 132 I CB 0.591 38.623 38.000 0.053 0.000 1.342 132 I HN 0.431 nan 8.210 nan 0.000 0.457 133 Y N 4.189 124.526 120.300 0.063 0.000 2.361 133 Y HA 0.741 5.285 4.550 -0.010 0.000 0.332 133 Y C 0.844 176.759 175.900 0.026 0.000 1.101 133 Y CA -0.105 58.022 58.100 0.045 0.000 1.137 133 Y CB 1.957 40.437 38.460 0.034 0.000 1.207 133 Y HN 0.729 nan 8.280 nan 0.000 0.463 134 G N 0.390 109.289 108.800 0.164 0.000 2.435 134 G HA2 0.411 4.365 3.960 -0.009 0.000 0.228 134 G HA3 0.411 4.365 3.960 -0.009 0.000 0.228 134 G C -2.120 172.822 174.900 0.069 0.000 1.198 134 G CA -0.680 44.475 45.100 0.092 0.000 0.948 134 G HN 0.391 nan 8.290 nan 0.000 0.487 135 V N 0.865 120.802 119.914 0.039 0.000 2.531 135 V HA 0.451 4.565 4.120 -0.009 0.000 0.301 135 V C 0.954 177.059 176.094 0.019 0.000 1.034 135 V CA -0.622 61.697 62.300 0.031 0.000 0.865 135 V CB 0.783 32.620 31.823 0.024 0.000 0.995 135 V HN 1.356 nan 8.190 nan 0.000 0.424 136 C N 3.120 122.433 119.300 0.021 0.000 2.705 136 C HA 0.217 4.672 4.460 -0.009 0.000 0.382 136 C C 1.891 176.887 174.990 0.009 0.000 1.322 136 C CA -0.013 59.013 59.018 0.014 0.000 2.290 136 C CB 0.181 27.934 27.740 0.021 0.000 2.650 136 C HN 1.041 nan 8.230 nan 0.000 0.695 137 Q N 0.262 120.065 119.800 0.005 0.000 2.096 137 Q HA -0.182 4.153 4.340 -0.009 0.000 0.204 137 Q C 2.278 178.282 176.000 0.006 0.000 0.982 137 Q CA 2.405 58.210 55.803 0.003 0.000 0.850 137 Q CB -0.050 28.689 28.738 0.002 0.000 0.901 137 Q HN 0.896 nan 8.270 nan 0.000 0.422 138 E N -0.844 119.362 120.200 0.010 0.000 2.072 138 E HA -0.175 4.169 4.350 -0.009 0.000 0.191 138 E C 2.125 178.732 176.600 0.010 0.000 0.985 138 E CA 1.148 57.554 56.400 0.010 0.000 0.801 138 E CB 0.003 29.710 29.700 0.012 0.000 0.750 138 E HN 0.434 nan 8.360 nan 0.000 0.452 139 C N 0.671 119.978 119.300 0.012 0.000 2.457 139 C HA -0.084 4.370 4.460 -0.009 0.000 0.278 139 C C 3.197 178.193 174.990 0.010 0.000 1.309 139 C CA 1.103 60.128 59.018 0.013 0.000 1.735 139 C CB -0.864 26.886 27.740 0.017 0.000 1.992 139 C HN 0.541 nan 8.230 nan 0.000 0.493 140 S N 1.191 116.897 115.700 0.009 0.000 2.368 140 S HA -0.236 4.228 4.470 -0.009 0.000 0.225 140 S C 1.881 176.484 174.600 0.005 0.000 1.030 140 S CA 1.649 59.853 58.200 0.006 0.000 0.999 140 S CB -0.523 62.680 63.200 0.004 0.000 0.844 140 S HN 0.715 nan 8.310 nan 0.000 0.459 141 K N 1.541 121.944 120.400 0.005 0.000 2.026 141 K HA -0.131 4.184 4.320 -0.009 0.000 0.208 141 K C 2.409 179.012 176.600 0.005 0.000 1.048 141 K CA 1.510 57.800 56.287 0.004 0.000 0.929 141 K CB -0.293 32.210 32.500 0.005 0.000 0.713 141 K HN 0.442 nan 8.250 nan 0.000 0.439 142 K N 0.721 121.124 120.400 0.006 0.000 2.063 142 K HA -0.161 4.153 4.320 -0.009 0.000 0.208 142 K C 1.218 177.821 176.600 0.006 0.000 1.048 142 K CA 1.826 58.117 56.287 0.006 0.000 0.928 142 K CB 0.101 32.605 32.500 0.007 0.000 0.713 142 K HN 0.258 nan 8.250 nan 0.000 0.442 143 E N 0.327 120.531 120.200 0.006 0.000 2.479 143 E HA 0.001 4.345 4.350 -0.009 0.000 0.193 143 E C -0.267 176.336 176.600 0.004 0.000 1.049 143 E CA -0.334 56.069 56.400 0.005 0.000 0.870 143 E CB 0.061 29.765 29.700 0.007 0.000 0.944 143 E HN 0.280 nan 8.360 nan 0.000 0.492 144 N N 0.000 118.702 118.700 0.004 0.000 1.763 144 N HA 0.000 4.734 4.740 -0.009 0.000 0.220 144 N CA 0.000 53.052 53.050 0.003 0.000 0.885 144 N CB 0.000 38.488 38.487 0.002 0.000 1.341 144 N HN 0.000 nan 8.380 nan 0.000 0.667