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 3pwq_1_I DATA FIRST_RESID 1 DATA SEQUENCE SNQLTAYTLR LGDNCLVLSQ RLGEWCGHAP ELEIDLALAN IGLDLLGQAR DATA SEQUENCE NFLSYAAELA GEGDEDTLAF TRDERQFSNL LLVEQPNGNF ADTIARQYFI DATA SEQUENCE DAWHVALFTR LMESRDPQLA AISAKAIKEA RYHLRFSRGW LERLGNGTDV DATA SEQUENCE SGQKMQQAIN KLWRFTAELF DADEIDIALS EEGIAVDPRT LRAAWEAEVF DATA SEQUENCE AGINEATLNV PQEQAYRTGG KKGLHTEHLG PMLAEMQY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.589 174.600 -0.018 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 2 N N 0.450 119.143 118.700 -0.010 0.000 2.336 2 N HA 0.049 4.790 4.740 0.002 0.000 0.177 2 N C 1.508 177.018 175.510 0.000 0.000 1.018 2 N CA 0.618 53.662 53.050 -0.009 0.000 0.878 2 N CB -0.012 38.471 38.487 -0.006 0.000 0.997 2 N HN 0.468 nan 8.380 nan 0.000 0.433 3 Q N 0.412 120.217 119.800 0.008 0.000 2.187 3 Q HA -0.071 4.270 4.340 0.002 0.000 0.199 3 Q C 2.086 178.114 176.000 0.047 0.000 0.957 3 Q CA 0.560 56.377 55.803 0.023 0.000 0.857 3 Q CB 0.047 28.795 28.738 0.016 0.000 0.929 3 Q HN 0.283 nan 8.270 nan 0.000 0.453 4 L N 0.825 122.067 121.223 0.031 0.000 2.046 4 L HA -0.150 4.191 4.340 0.002 0.000 0.208 4 L C 2.024 178.935 176.870 0.069 0.000 1.077 4 L CA 1.933 56.808 54.840 0.058 0.000 0.747 4 L CB -0.821 41.259 42.059 0.034 0.000 0.896 4 L HN 0.091 nan 8.230 nan 0.000 0.432 5 T N 0.081 114.634 114.554 -0.001 0.000 2.684 5 T HA -0.213 4.138 4.350 0.002 0.000 0.267 5 T C 1.933 176.639 174.700 0.009 0.000 1.036 5 T CA 1.563 63.641 62.100 -0.036 0.000 1.148 5 T CB -0.724 68.110 68.868 -0.057 0.000 0.863 5 T HN 0.539 nan 8.240 nan 0.000 0.436 6 A N 0.365 123.204 122.820 0.031 0.000 1.933 6 A HA -0.102 4.219 4.320 0.002 0.000 0.218 6 A C 2.114 179.734 177.584 0.060 0.000 1.175 6 A CA 1.536 53.591 52.037 0.030 0.000 0.628 6 A CB -1.031 17.989 19.000 0.034 0.000 0.814 6 A HN 0.584 nan 8.150 nan 0.000 0.444 7 Y N 1.360 121.659 120.300 -0.002 0.000 2.145 7 Y HA -0.194 4.357 4.550 0.002 0.000 0.286 7 Y C 2.712 178.622 175.900 0.015 0.000 1.145 7 Y CA 2.364 60.473 58.100 0.015 0.000 1.148 7 Y CB -0.537 37.948 38.460 0.042 0.000 0.981 7 Y HN 0.345 nan 8.280 nan 0.000 0.507 8 T N 0.820 115.472 114.554 0.164 0.000 2.746 8 T HA -0.186 4.166 4.350 0.002 0.000 0.267 8 T C 1.784 176.480 174.700 -0.007 0.000 1.039 8 T CA 1.324 63.521 62.100 0.162 0.000 1.142 8 T CB -0.645 68.384 68.868 0.268 0.000 0.866 8 T HN 0.198 nan 8.240 nan 0.000 0.444 9 L N 1.604 122.807 121.223 -0.032 0.000 2.012 9 L HA -0.049 4.292 4.340 0.002 0.000 0.210 9 L C 2.468 179.247 176.870 -0.152 0.000 1.073 9 L CA 1.647 56.436 54.840 -0.085 0.000 0.748 9 L CB -0.666 41.337 42.059 -0.093 0.000 0.891 9 L HN 0.146 nan 8.230 nan 0.000 0.431 10 R N -1.025 119.370 120.500 -0.175 0.000 2.091 10 R HA -0.164 4.177 4.340 0.002 0.000 0.238 10 R C 2.251 178.415 176.300 -0.226 0.000 1.136 10 R CA 1.645 57.634 56.100 -0.184 0.000 0.959 10 R CB -0.597 29.580 30.300 -0.205 0.000 0.856 10 R HN 0.352 nan 8.270 nan 0.000 0.437 11 L N -0.284 120.701 121.223 -0.397 0.000 2.093 11 L HA -0.071 4.270 4.340 0.002 0.000 0.208 11 L C 2.596 179.173 176.870 -0.490 0.000 1.085 11 L CA 1.301 55.804 54.840 -0.561 0.000 0.755 11 L CB -0.793 40.598 42.059 -1.114 0.000 0.904 11 L HN 0.390 nan 8.230 nan 0.000 0.435 12 G N -0.292 108.293 108.800 -0.358 0.000 2.418 12 G HA2 -0.248 3.713 3.960 0.002 0.000 0.217 12 G HA3 -0.248 3.713 3.960 0.002 0.000 0.217 12 G C 1.131 176.036 174.900 0.009 0.000 1.158 12 G CA 0.776 45.879 45.100 0.005 0.000 0.771 12 G HN 0.272 nan 8.290 nan 0.000 0.545 13 D N 0.984 121.349 120.400 -0.058 0.000 2.104 13 D HA -0.109 4.532 4.640 0.002 0.000 0.194 13 D C 2.423 178.773 176.300 0.084 0.000 0.994 13 D CA 0.826 54.829 54.000 0.006 0.000 0.830 13 D CB -0.248 40.529 40.800 -0.038 0.000 0.959 13 D HN 0.141 nan 8.370 nan 0.000 0.452 14 N N 0.330 119.057 118.700 0.044 0.000 2.036 14 N HA -0.141 4.601 4.740 0.002 0.000 0.195 14 N C 2.084 177.680 175.510 0.144 0.000 1.037 14 N CA 1.011 54.104 53.050 0.072 0.000 0.855 14 N CB -0.903 37.640 38.487 0.094 0.000 1.033 14 N HN 0.271 nan 8.380 nan 0.000 0.423 15 C N 0.545 119.962 119.300 0.196 0.000 2.446 15 C HA 0.031 4.492 4.460 0.002 0.000 0.277 15 C C 2.770 177.855 174.990 0.158 0.000 1.275 15 C CA -0.161 58.995 59.018 0.232 0.000 1.727 15 C CB -1.235 26.667 27.740 0.269 0.000 2.010 15 C HN 0.381 nan 8.230 nan 0.000 0.486 16 L N 1.113 122.416 121.223 0.133 0.000 2.017 16 L HA -0.068 4.273 4.340 0.002 0.000 0.208 16 L C 2.516 179.442 176.870 0.093 0.000 1.073 16 L CA 1.915 56.820 54.840 0.108 0.000 0.745 16 L CB -0.745 41.380 42.059 0.110 0.000 0.894 16 L HN 0.193 nan 8.230 nan 0.000 0.432 17 V N -0.552 119.423 119.914 0.101 0.000 2.295 17 V HA -0.254 3.867 4.120 0.002 0.000 0.246 17 V C 2.478 178.591 176.094 0.031 0.000 1.049 17 V CA 1.682 64.005 62.300 0.039 0.000 1.024 17 V CB -0.695 31.138 31.823 0.016 0.000 0.648 17 V HN 0.479 nan 8.190 nan 0.000 0.447 18 L N 1.098 122.356 121.223 0.058 0.000 2.083 18 L HA -0.130 4.211 4.340 0.002 0.000 0.209 18 L C 2.730 179.642 176.870 0.069 0.000 1.083 18 L CA 2.409 57.287 54.840 0.063 0.000 0.752 18 L CB -0.787 41.327 42.059 0.092 0.000 0.899 18 L HN 0.531 nan 8.230 nan 0.000 0.433 19 S N -1.830 113.915 115.700 0.075 0.000 2.368 19 S HA -0.230 4.241 4.470 0.002 0.000 0.225 19 S C 1.914 176.548 174.600 0.057 0.000 1.030 19 S CA 0.915 59.154 58.200 0.065 0.000 0.999 19 S CB -0.613 62.630 63.200 0.071 0.000 0.844 19 S HN 0.519 nan 8.310 nan 0.000 0.459 20 Q N 1.065 120.893 119.800 0.047 0.000 2.084 20 Q HA 0.032 4.373 4.340 0.002 0.000 0.202 20 Q C 2.480 178.499 176.000 0.032 0.000 0.978 20 Q CA 1.148 56.971 55.803 0.034 0.000 0.844 20 Q CB -0.438 28.305 28.738 0.009 0.000 0.898 20 Q HN 0.475 nan 8.270 nan 0.000 0.426 21 R N 0.462 120.982 120.500 0.034 0.000 2.080 21 R HA -0.060 4.281 4.340 0.002 0.000 0.236 21 R C 2.463 178.837 176.300 0.122 0.000 1.137 21 R CA 0.938 57.066 56.100 0.047 0.000 0.943 21 R CB -0.973 29.355 30.300 0.047 0.000 0.846 21 R HN 0.304 nan 8.270 nan 0.000 0.431 22 L N -0.455 120.860 121.223 0.152 0.000 2.131 22 L HA -0.095 4.246 4.340 0.002 0.000 0.210 22 L C 2.475 179.454 176.870 0.181 0.000 1.092 22 L CA 1.361 56.333 54.840 0.220 0.000 0.759 22 L CB -0.849 41.275 42.059 0.108 0.000 0.903 22 L HN 0.325 nan 8.230 nan 0.000 0.435 23 G N -0.143 108.717 108.800 0.099 0.000 2.450 23 G HA2 -0.248 3.713 3.960 0.002 0.000 0.220 23 G HA3 -0.248 3.713 3.960 0.002 0.000 0.220 23 G C 1.367 176.297 174.900 0.049 0.000 1.130 23 G CA 0.577 45.717 45.100 0.066 0.000 0.760 23 G HN 0.463 nan 8.290 nan 0.000 0.557 24 E N -0.736 119.481 120.200 0.028 0.000 2.338 24 E HA -0.100 4.252 4.350 0.002 0.000 0.197 24 E C 1.923 178.447 176.600 -0.126 0.000 1.007 24 E CA 0.289 56.665 56.400 -0.039 0.000 0.849 24 E CB -0.145 29.501 29.700 -0.091 0.000 0.774 24 E HN 0.741 nan 8.360 nan 0.000 0.506 25 W N 0.716 121.938 121.300 -0.131 0.000 2.519 25 W HA -0.006 4.654 4.660 0.001 0.000 0.266 25 W C 0.970 177.187 176.519 -0.503 0.000 1.253 25 W CA -0.256 56.889 57.345 -0.333 0.000 1.274 25 W CB 0.032 29.392 29.460 -0.166 0.000 1.114 25 W HN -0.033 nan 8.180 nan 0.000 0.596 26 C N 1.891 121.159 119.300 -0.053 0.000 2.421 26 C HA 0.287 4.749 4.460 0.002 0.000 0.401 26 C C 1.611 176.544 174.990 -0.096 0.000 1.493 26 C CA 1.663 60.651 59.018 -0.049 0.000 1.416 26 C CB -1.393 26.343 27.740 -0.007 0.000 2.451 26 C HN 0.783 nan 8.230 nan 0.000 0.624 27 G N 4.661 113.419 108.800 -0.070 0.000 2.376 27 G HA2 -0.163 3.798 3.960 0.002 0.000 0.208 27 G HA3 -0.163 3.798 3.960 0.002 0.000 0.208 27 G C 0.395 175.324 174.900 0.048 0.000 1.032 27 G CA 0.272 45.370 45.100 -0.004 0.000 0.641 27 G HN 1.293 nan 8.290 nan 0.000 0.503 28 H N 0.512 119.655 119.070 0.122 0.000 2.502 28 H HA 0.780 5.337 4.556 0.002 0.000 0.268 28 H C 0.635 176.136 175.328 0.288 0.000 1.177 28 H CA 0.255 56.385 56.048 0.137 0.000 0.961 28 H CB -0.186 29.619 29.762 0.072 0.000 1.737 28 H HN 0.770 nan 8.280 nan 0.000 0.569 29 A N 2.102 125.011 122.820 0.149 0.000 2.332 29 A HA 0.325 4.647 4.320 0.002 0.000 0.258 29 A C -1.166 176.358 177.584 -0.100 0.000 1.087 29 A CA -1.314 50.703 52.037 -0.034 0.000 0.802 29 A CB 0.506 19.343 19.000 -0.271 0.000 1.042 29 A HN 0.214 nan 8.150 nan 0.000 0.489 30 P HA -0.016 nan 4.420 nan 0.000 0.220 30 P C 0.051 177.246 177.300 -0.175 0.000 1.148 30 P CA 1.271 64.236 63.100 -0.224 0.000 0.803 30 P CB 0.282 31.750 31.700 -0.387 0.000 0.782 31 E N -2.500 117.567 120.200 -0.221 0.000 2.408 31 E HA 0.202 4.553 4.350 0.002 0.000 0.275 31 E C 0.091 176.641 176.600 -0.084 0.000 0.935 31 E CA -0.817 55.517 56.400 -0.109 0.000 0.775 31 E CB 1.657 31.316 29.700 -0.068 0.000 1.277 31 E HN -0.245 nan 8.360 nan 0.000 0.455 32 L N 1.977 123.182 121.223 -0.029 0.000 2.017 32 L HA -0.163 4.178 4.340 0.002 0.000 0.208 32 L C 2.126 178.995 176.870 -0.002 0.000 1.073 32 L CA 2.228 57.060 54.840 -0.014 0.000 0.745 32 L CB -0.383 41.679 42.059 0.005 0.000 0.894 32 L HN 0.688 nan 8.230 nan 0.000 0.432 33 E N 0.184 120.404 120.200 0.034 0.000 2.065 33 E HA -0.281 4.070 4.350 0.002 0.000 0.201 33 E C 2.037 178.687 176.600 0.083 0.000 1.016 33 E CA 2.610 59.063 56.400 0.088 0.000 0.818 33 E CB -0.555 29.245 29.700 0.167 0.000 0.749 33 E HN 0.636 nan 8.360 nan 0.000 0.453 34 I N 0.587 121.173 120.570 0.028 0.000 2.226 34 I HA -0.236 3.935 4.170 0.002 0.000 0.245 34 I C 2.222 178.260 176.117 -0.132 0.000 1.100 34 I CA 1.334 62.600 61.300 -0.058 0.000 1.374 34 I CB -0.408 37.318 38.000 -0.457 0.000 1.057 34 I HN 0.183 nan 8.210 nan 0.000 0.413 35 D N 1.013 121.333 120.400 -0.133 0.000 2.104 35 D HA -0.151 4.491 4.640 0.002 0.000 0.194 35 D C 2.348 178.605 176.300 -0.072 0.000 0.994 35 D CA 1.427 55.364 54.000 -0.104 0.000 0.830 35 D CB -0.030 40.730 40.800 -0.067 0.000 0.959 35 D HN 0.273 nan 8.370 nan 0.000 0.452 36 L N 0.404 121.599 121.223 -0.047 0.000 2.093 36 L HA -0.116 4.225 4.340 0.002 0.000 0.208 36 L C 2.658 179.484 176.870 -0.074 0.000 1.085 36 L CA 0.995 55.811 54.840 -0.040 0.000 0.755 36 L CB -0.377 41.674 42.059 -0.013 0.000 0.904 36 L HN -0.040 nan 8.230 nan 0.000 0.435 37 A N 0.342 123.103 122.820 -0.098 0.000 1.877 37 A HA -0.155 4.166 4.320 0.002 0.000 0.216 37 A C 2.253 179.628 177.584 -0.348 0.000 1.186 37 A CA 1.395 53.289 52.037 -0.239 0.000 0.620 37 A CB -0.695 18.129 19.000 -0.294 0.000 0.822 37 A HN 0.336 nan 8.150 nan 0.000 0.443 38 L N -0.787 120.267 121.223 -0.282 0.000 2.046 38 L HA -0.191 4.150 4.340 0.002 0.000 0.208 38 L C 3.126 179.924 176.870 -0.119 0.000 1.077 38 L CA 1.029 55.738 54.840 -0.218 0.000 0.747 38 L CB -0.648 41.302 42.059 -0.182 0.000 0.896 38 L HN 0.444 nan 8.230 nan 0.000 0.432 39 A N 0.310 123.082 122.820 -0.081 0.000 1.883 39 A HA -0.277 4.044 4.320 0.002 0.000 0.217 39 A C 2.061 179.617 177.584 -0.047 0.000 1.186 39 A CA 2.400 54.413 52.037 -0.040 0.000 0.624 39 A CB -0.726 18.257 19.000 -0.028 0.000 0.822 39 A HN 0.424 nan 8.150 nan 0.000 0.444 40 N N -0.161 118.496 118.700 -0.072 0.000 2.120 40 N HA -0.065 4.676 4.740 0.002 0.000 0.188 40 N C 1.532 177.017 175.510 -0.041 0.000 1.024 40 N CA 1.567 54.583 53.050 -0.057 0.000 0.852 40 N CB -0.373 38.071 38.487 -0.072 0.000 1.003 40 N HN 0.548 nan 8.380 nan 0.000 0.424 41 I N -0.225 120.283 120.570 -0.103 0.000 2.208 41 I HA -0.198 3.973 4.170 0.002 0.000 0.245 41 I C 2.350 178.399 176.117 -0.113 0.000 1.097 41 I CA 1.269 62.469 61.300 -0.167 0.000 1.363 41 I CB -0.805 36.983 38.000 -0.354 0.000 1.051 41 I HN 0.198 nan 8.210 nan 0.000 0.413 42 G N 1.347 110.107 108.800 -0.065 0.000 2.491 42 G HA2 -0.257 3.705 3.960 0.002 0.000 0.218 42 G HA3 -0.257 3.705 3.960 0.002 0.000 0.218 42 G C 1.625 176.536 174.900 0.020 0.000 1.180 42 G CA 0.833 45.929 45.100 -0.007 0.000 0.774 42 G HN 0.215 nan 8.290 nan 0.000 0.562 43 L N 0.862 122.093 121.223 0.015 0.000 2.042 43 L HA -0.064 4.277 4.340 0.002 0.000 0.210 43 L C 2.557 179.451 176.870 0.041 0.000 1.076 43 L CA 1.732 56.587 54.840 0.025 0.000 0.749 43 L CB -0.376 41.689 42.059 0.010 0.000 0.893 43 L HN 0.113 nan 8.230 nan 0.000 0.432 44 D N -0.301 120.138 120.400 0.065 0.000 2.092 44 D HA -0.200 4.442 4.640 0.002 0.000 0.193 44 D C 2.352 178.724 176.300 0.120 0.000 0.994 44 D CA 1.426 55.494 54.000 0.113 0.000 0.828 44 D CB -0.325 40.646 40.800 0.284 0.000 0.963 44 D HN 0.272 nan 8.370 nan 0.000 0.450 45 L N 0.103 121.403 121.223 0.129 0.000 2.083 45 L HA -0.152 4.190 4.340 0.002 0.000 0.209 45 L C 2.440 179.381 176.870 0.119 0.000 1.083 45 L CA 0.304 55.231 54.840 0.146 0.000 0.752 45 L CB -0.349 41.795 42.059 0.141 0.000 0.899 45 L HN 0.047 nan 8.230 nan 0.000 0.433 46 L N 0.348 121.622 121.223 0.084 0.000 1.989 46 L HA -0.123 4.218 4.340 0.002 0.000 0.211 46 L C 2.440 179.347 176.870 0.061 0.000 1.071 46 L CA 2.279 57.162 54.840 0.072 0.000 0.749 46 L CB -1.266 40.828 42.059 0.058 0.000 0.890 46 L HN 0.171 nan 8.230 nan 0.000 0.431 47 G N -1.550 107.275 108.800 0.041 0.000 2.476 47 G HA2 -0.333 3.628 3.960 0.002 0.000 0.218 47 G HA3 -0.333 3.628 3.960 0.002 0.000 0.218 47 G C 1.449 176.346 174.900 -0.006 0.000 1.164 47 G CA 0.953 46.059 45.100 0.010 0.000 0.768 47 G HN 0.575 nan 8.290 nan 0.000 0.560 48 Q N 0.187 119.997 119.800 0.017 0.000 2.061 48 Q HA -0.075 4.267 4.340 0.002 0.000 0.204 48 Q C 3.046 179.135 176.000 0.148 0.000 0.984 48 Q CA 1.383 57.195 55.803 0.014 0.000 0.846 48 Q CB -0.319 28.477 28.738 0.097 0.000 0.902 48 Q HN 0.498 nan 8.270 nan 0.000 0.421 49 A N 1.282 124.218 122.820 0.194 0.000 1.902 49 A HA -0.202 4.119 4.320 0.002 0.000 0.217 49 A C 2.007 179.681 177.584 0.149 0.000 1.181 49 A CA 1.332 53.503 52.037 0.223 0.000 0.623 49 A CB -0.431 18.653 19.000 0.140 0.000 0.818 49 A HN 0.218 nan 8.150 nan 0.000 0.443 50 R N -0.240 120.305 120.500 0.075 0.000 2.105 50 R HA -0.157 4.184 4.340 0.002 0.000 0.239 50 R C 2.002 178.314 176.300 0.021 0.000 1.135 50 R CA 1.739 57.865 56.100 0.042 0.000 0.967 50 R CB -0.509 29.806 30.300 0.026 0.000 0.861 50 R HN 0.724 nan 8.270 nan 0.000 0.442 51 N N -0.208 118.465 118.700 -0.044 0.000 2.058 51 N HA -0.142 4.599 4.740 0.002 0.000 0.191 51 N C 1.516 176.972 175.510 -0.090 0.000 1.037 51 N CA 1.189 54.151 53.050 -0.147 0.000 0.848 51 N CB -0.194 38.086 38.487 -0.345 0.000 1.021 51 N HN 0.041 nan 8.380 nan 0.000 0.422 52 F N 0.869 120.849 119.950 0.049 0.000 2.134 52 F HA -0.088 4.440 4.527 0.002 0.000 0.299 52 F C 1.963 177.810 175.800 0.079 0.000 1.097 52 F CA 0.712 58.768 58.000 0.094 0.000 1.264 52 F CB -0.503 38.540 39.000 0.071 0.000 1.001 52 F HN -0.013 nan 8.300 nan 0.000 0.479 53 L N -0.674 120.680 121.223 0.218 0.000 2.056 53 L HA -0.175 4.166 4.340 0.002 0.000 0.207 53 L C 2.519 179.436 176.870 0.078 0.000 1.078 53 L CA 1.518 56.416 54.840 0.098 0.000 0.749 53 L CB -1.401 40.681 42.059 0.037 0.000 0.901 53 L HN -0.015 nan 8.230 nan 0.000 0.433 54 S N -1.638 114.113 115.700 0.085 0.000 2.365 54 S HA -0.269 4.202 4.470 0.002 0.000 0.225 54 S C 1.959 176.635 174.600 0.126 0.000 1.039 54 S CA 1.546 59.794 58.200 0.080 0.000 1.033 54 S CB -0.516 62.720 63.200 0.060 0.000 0.887 54 S HN 0.467 nan 8.310 nan 0.000 0.447 55 Y N 2.162 122.472 120.300 0.017 0.000 2.242 55 Y HA -0.002 4.550 4.550 0.002 0.000 0.291 55 Y C 2.364 178.294 175.900 0.050 0.000 1.137 55 Y CA 0.661 58.778 58.100 0.028 0.000 1.181 55 Y CB -0.961 37.516 38.460 0.028 0.000 0.989 55 Y HN 0.200 nan 8.280 nan 0.000 0.527 56 A N 0.333 123.133 122.820 -0.034 0.000 1.933 56 A HA -0.085 4.236 4.320 0.002 0.000 0.218 56 A C 2.461 179.979 177.584 -0.110 0.000 1.175 56 A CA 1.884 53.850 52.037 -0.119 0.000 0.628 56 A CB -1.395 17.592 19.000 -0.021 0.000 0.814 56 A HN 0.548 nan 8.150 nan 0.000 0.444 57 A N -0.300 122.491 122.820 -0.048 0.000 1.898 57 A HA -0.177 4.145 4.320 0.002 0.000 0.216 57 A C 2.065 179.624 177.584 -0.041 0.000 1.181 57 A CA 1.726 53.743 52.037 -0.034 0.000 0.620 57 A CB -0.537 18.461 19.000 -0.003 0.000 0.819 57 A HN 0.672 nan 8.150 nan 0.000 0.442 58 E N 0.002 120.179 120.200 -0.038 0.000 2.110 58 E HA -0.177 4.174 4.350 0.002 0.000 0.193 58 E C 1.898 178.452 176.600 -0.076 0.000 0.988 58 E CA 1.180 57.564 56.400 -0.026 0.000 0.804 58 E CB -0.213 29.511 29.700 0.040 0.000 0.745 58 E HN 0.636 nan 8.360 nan 0.000 0.458 59 L N 0.322 121.438 121.223 -0.180 0.000 2.093 59 L HA -0.103 4.238 4.340 0.002 0.000 0.208 59 L C 2.640 179.448 176.870 -0.102 0.000 1.085 59 L CA 1.032 55.760 54.840 -0.187 0.000 0.755 59 L CB -0.332 41.532 42.059 -0.324 0.000 0.904 59 L HN 0.183 nan 8.230 nan 0.000 0.435 60 A N -0.603 122.165 122.820 -0.086 0.000 2.016 60 A HA 0.145 4.466 4.320 0.002 0.000 0.217 60 A C 1.923 179.486 177.584 -0.034 0.000 1.162 60 A CA 1.088 53.094 52.037 -0.053 0.000 0.662 60 A CB -0.497 18.474 19.000 -0.047 0.000 0.812 60 A HN 0.528 nan 8.150 nan 0.000 0.450 61 G N -0.867 107.914 108.800 -0.031 0.000 2.176 61 G HA2 -0.229 3.732 3.960 0.002 0.000 0.253 61 G HA3 -0.229 3.732 3.960 0.002 0.000 0.253 61 G C -0.148 174.747 174.900 -0.009 0.000 0.979 61 G CA 0.497 45.587 45.100 -0.016 0.000 0.641 61 G HN 1.000 nan 8.290 nan 0.000 0.530 62 E N -0.936 119.257 120.200 -0.011 0.000 2.413 62 E HA 0.605 4.956 4.350 0.002 0.000 0.277 62 E C 0.570 177.169 176.600 -0.002 0.000 0.958 62 E CA -0.684 55.714 56.400 -0.004 0.000 0.779 62 E CB 1.590 31.288 29.700 -0.003 0.000 1.278 62 E HN 1.756 nan 8.360 nan 0.000 0.456 63 G N 1.648 110.452 108.800 0.006 0.000 2.752 63 G HA2 -0.115 3.846 3.960 0.002 0.000 0.234 63 G HA3 -0.115 3.846 3.960 0.002 0.000 0.234 63 G C -0.810 174.099 174.900 0.016 0.000 1.367 63 G CA 0.438 45.546 45.100 0.013 0.000 0.879 63 G HN 1.034 nan 8.290 nan 0.000 0.563 64 D N -2.596 117.819 120.400 0.025 0.000 2.895 64 D HA 0.449 5.090 4.640 0.002 0.000 0.320 64 D C 1.373 177.692 176.300 0.031 0.000 1.249 64 D CA 0.233 54.251 54.000 0.030 0.000 0.997 64 D CB -0.163 40.661 40.800 0.039 0.000 1.430 64 D HN 0.753 nan 8.370 nan 0.000 0.558 65 E N -0.159 120.065 120.200 0.039 0.000 2.209 65 E HA -0.248 4.104 4.350 0.002 0.000 0.196 65 E C 0.234 176.860 176.600 0.043 0.000 0.993 65 E CA 1.355 57.774 56.400 0.031 0.000 0.819 65 E CB -0.282 29.443 29.700 0.043 0.000 0.745 65 E HN 0.353 nan 8.360 nan 0.000 0.477 66 D N 1.149 121.615 120.400 0.111 0.000 2.137 66 D HA -0.116 4.526 4.640 0.002 0.000 0.202 66 D C 2.310 178.750 176.300 0.233 0.000 0.970 66 D CA 2.336 56.484 54.000 0.247 0.000 0.837 66 D CB -0.527 40.420 40.800 0.244 0.000 0.981 66 D HN 0.458 nan 8.370 nan 0.000 0.475 67 T N -0.401 114.229 114.554 0.126 0.000 2.746 67 T HA -0.089 4.262 4.350 0.002 0.000 0.267 67 T C 2.327 177.057 174.700 0.050 0.000 1.039 67 T CA 0.710 62.868 62.100 0.097 0.000 1.142 67 T CB -0.681 68.221 68.868 0.056 0.000 0.866 67 T HN 0.095 nan 8.240 nan 0.000 0.444 68 L N 1.001 122.219 121.223 -0.008 0.000 2.046 68 L HA 0.044 4.385 4.340 0.002 0.000 0.208 68 L C 3.372 180.153 176.870 -0.147 0.000 1.077 68 L CA 1.300 56.085 54.840 -0.090 0.000 0.747 68 L CB -0.798 41.196 42.059 -0.108 0.000 0.896 68 L HN 0.413 nan 8.230 nan 0.000 0.432 69 A N -0.412 122.293 122.820 -0.192 0.000 1.897 69 A HA -0.111 4.210 4.320 0.002 0.000 0.215 69 A C 1.700 179.025 177.584 -0.431 0.000 1.181 69 A CA 1.465 53.239 52.037 -0.437 0.000 0.620 69 A CB -0.384 18.088 19.000 -0.880 0.000 0.821 69 A HN 0.392 nan 8.150 nan 0.000 0.443 70 F N -1.056 118.957 119.950 0.104 0.000 2.728 70 F HA 0.143 4.671 4.527 0.002 0.000 0.314 70 F C 1.940 177.787 175.800 0.078 0.000 1.094 70 F CA 0.874 58.928 58.000 0.089 0.000 1.217 70 F CB 0.334 39.367 39.000 0.055 0.000 1.056 70 F HN 0.229 nan 8.300 nan 0.000 0.577 71 T N -2.693 111.984 114.554 0.205 0.000 3.040 71 T HA 0.329 4.681 4.350 0.002 0.000 0.266 71 T C 0.658 175.426 174.700 0.115 0.000 1.005 71 T CA -0.240 61.944 62.100 0.141 0.000 0.906 71 T CB 0.084 69.015 68.868 0.106 0.000 1.082 71 T HN -0.067 nan 8.240 nan 0.000 0.531 72 R N 2.251 122.840 120.500 0.148 0.000 2.428 72 R HA 0.525 4.866 4.340 0.002 0.000 0.294 72 R C -0.529 175.912 176.300 0.235 0.000 1.000 72 R CA -0.666 55.534 56.100 0.166 0.000 0.960 72 R CB 0.930 31.296 30.300 0.110 0.000 1.076 72 R HN 0.493 nan 8.270 nan 0.000 0.475 73 D N 0.050 120.551 120.400 0.169 0.000 2.478 73 D HA -0.019 4.622 4.640 0.002 0.000 0.263 73 D C 0.771 177.162 176.300 0.152 0.000 1.153 73 D CA -0.609 53.458 54.000 0.112 0.000 1.038 73 D CB 0.443 41.276 40.800 0.055 0.000 1.120 73 D HN 0.600 nan 8.370 nan 0.000 0.564 74 E N 0.049 120.256 120.200 0.011 0.000 2.130 74 E HA -0.319 4.032 4.350 0.002 0.000 0.196 74 E C 1.634 178.321 176.600 0.146 0.000 0.998 74 E CA 1.079 57.443 56.400 -0.060 0.000 0.806 74 E CB -0.504 29.104 29.700 -0.153 0.000 0.738 74 E HN 0.561 nan 8.360 nan 0.000 0.459 75 R N 0.760 121.356 120.500 0.160 0.000 2.237 75 R HA -0.054 4.287 4.340 0.002 0.000 0.219 75 R C 1.923 178.323 176.300 0.165 0.000 1.080 75 R CA 1.254 57.460 56.100 0.176 0.000 0.995 75 R CB -0.299 30.063 30.300 0.103 0.000 0.875 75 R HN 0.282 nan 8.270 nan 0.000 0.462 76 Q N 0.143 120.045 119.800 0.170 0.000 2.398 76 Q HA 0.144 4.485 4.340 0.002 0.000 0.204 76 Q C -0.287 175.764 176.000 0.084 0.000 0.932 76 Q CA 0.096 55.962 55.803 0.106 0.000 0.916 76 Q CB 0.257 29.037 28.738 0.069 0.000 1.024 76 Q HN 0.196 nan 8.270 nan 0.000 0.504 77 F N 0.746 120.714 119.950 0.029 0.000 2.429 77 F HA 0.022 4.550 4.527 0.003 0.000 0.348 77 F C 0.777 176.674 175.800 0.161 0.000 1.109 77 F CA 0.096 58.109 58.000 0.022 0.000 1.232 77 F CB 1.230 40.157 39.000 -0.122 0.000 1.157 77 F HN -0.118 nan 8.300 nan 0.000 0.564 78 S N 1.162 116.980 115.700 0.196 0.000 2.977 78 S HA 0.116 4.587 4.470 0.002 0.000 0.250 78 S C -0.346 174.305 174.600 0.086 0.000 1.005 78 S CA -0.992 57.288 58.200 0.133 0.000 1.081 78 S CB -0.770 62.440 63.200 0.016 0.000 1.018 78 S HN 0.646 nan 8.310 nan 0.000 0.539 79 N N 1.809 120.620 118.700 0.185 0.000 2.381 79 N HA 0.151 4.892 4.740 0.002 0.000 0.241 79 N C -0.202 175.313 175.510 0.009 0.000 1.279 79 N CA -0.337 52.763 53.050 0.083 0.000 0.896 79 N CB 0.611 39.173 38.487 0.126 0.000 1.118 79 N HN 0.291 nan 8.380 nan 0.000 0.438 80 L N 0.876 122.023 121.223 -0.127 0.000 2.426 80 L HA 0.048 4.389 4.340 0.002 0.000 0.271 80 L C 1.991 178.760 176.870 -0.168 0.000 1.169 80 L CA -0.449 54.257 54.840 -0.222 0.000 0.836 80 L CB 0.419 42.226 42.059 -0.421 0.000 1.112 80 L HN 0.481 nan 8.230 nan 0.000 0.465 81 L N 2.129 123.250 121.223 -0.169 0.000 2.187 81 L HA -0.235 4.106 4.340 0.002 0.000 0.213 81 L C 2.174 178.780 176.870 -0.439 0.000 1.100 81 L CA 0.684 55.396 54.840 -0.214 0.000 0.765 81 L CB -0.392 41.598 42.059 -0.115 0.000 0.904 81 L HN 0.643 nan 8.230 nan 0.000 0.437 82 L N 0.282 121.289 121.223 -0.360 0.000 2.083 82 L HA -0.137 4.204 4.340 0.002 0.000 0.209 82 L C 2.434 179.165 176.870 -0.231 0.000 1.083 82 L CA 1.816 56.465 54.840 -0.318 0.000 0.752 82 L CB -0.381 41.583 42.059 -0.158 0.000 0.899 82 L HN 0.203 nan 8.230 nan 0.000 0.433 83 V N -1.920 117.883 119.914 -0.185 0.000 3.041 83 V HA -0.080 4.041 4.120 0.002 0.000 0.260 83 V C 1.962 177.995 176.094 -0.102 0.000 1.105 83 V CA 1.347 63.583 62.300 -0.106 0.000 1.125 83 V CB -1.104 30.681 31.823 -0.063 0.000 0.730 83 V HN 0.750 nan 8.190 nan 0.000 0.479 84 E N -0.462 119.652 120.200 -0.144 0.000 2.479 84 E HA 0.065 4.416 4.350 0.002 0.000 0.193 84 E C 0.416 176.917 176.600 -0.165 0.000 1.049 84 E CA -0.483 55.843 56.400 -0.124 0.000 0.870 84 E CB -0.069 29.578 29.700 -0.088 0.000 0.944 84 E HN 0.564 nan 8.360 nan 0.000 0.492 85 Q N 2.595 122.247 119.800 -0.248 0.000 2.395 85 Q HA 0.158 4.500 4.340 0.002 0.000 0.271 85 Q C -2.066 173.767 176.000 -0.279 0.000 1.026 85 Q CA -1.910 53.703 55.803 -0.318 0.000 0.900 85 Q CB 0.181 28.753 28.738 -0.275 0.000 1.266 85 Q HN 0.188 nan 8.270 nan 0.000 0.430 86 P HA 0.043 nan 4.420 nan 0.000 0.270 86 P C 0.355 177.587 177.300 -0.112 0.000 1.223 86 P CA -0.244 62.691 63.100 -0.274 0.000 0.785 86 P CB 0.630 32.134 31.700 -0.325 0.000 0.923 87 N N 0.618 119.274 118.700 -0.073 0.000 2.104 87 N HA -0.128 4.613 4.740 0.002 0.000 0.190 87 N C 1.498 177.071 175.510 0.104 0.000 1.024 87 N CA 1.693 54.772 53.050 0.048 0.000 0.853 87 N CB -1.063 37.333 38.487 -0.152 0.000 1.008 87 N HN 0.729 nan 8.380 nan 0.000 0.424 88 G N 1.170 109.971 108.800 0.002 0.000 2.596 88 G HA2 -0.383 3.578 3.960 0.002 0.000 0.295 88 G HA3 -0.383 3.578 3.960 0.002 0.000 0.295 88 G C 0.070 175.055 174.900 0.142 0.000 1.240 88 G CA 0.680 45.807 45.100 0.046 0.000 0.985 88 G HN 0.677 nan 8.290 nan 0.000 0.555 89 N N -0.320 118.499 118.700 0.198 0.000 2.413 89 N HA 0.525 5.266 4.740 0.002 0.000 0.266 89 N C 0.955 176.731 175.510 0.444 0.000 1.238 89 N CA 0.116 53.355 53.050 0.314 0.000 0.972 89 N CB 0.185 38.791 38.487 0.199 0.000 1.210 89 N HN 0.621 nan 8.380 nan 0.000 0.547 90 F N 0.115 120.212 119.950 0.246 0.000 2.161 90 F HA -0.078 4.450 4.527 0.001 0.000 0.300 90 F C 2.181 177.942 175.800 -0.065 0.000 1.089 90 F CA 1.700 59.676 58.000 -0.040 0.000 1.282 90 F CB -0.936 37.909 39.000 -0.258 0.000 1.010 90 F HN 0.625 nan 8.300 nan 0.000 0.485 91 A N 0.220 122.959 122.820 -0.135 0.000 1.883 91 A HA -0.220 4.101 4.320 0.002 0.000 0.217 91 A C 2.087 179.581 177.584 -0.149 0.000 1.186 91 A CA 1.993 53.902 52.037 -0.214 0.000 0.624 91 A CB -1.095 17.867 19.000 -0.062 0.000 0.822 91 A HN 0.456 nan 8.150 nan 0.000 0.444 92 D N -0.516 119.877 120.400 -0.012 0.000 2.123 92 D HA -0.123 4.518 4.640 0.002 0.000 0.196 92 D C 1.972 178.281 176.300 0.015 0.000 0.992 92 D CA 1.932 55.952 54.000 0.033 0.000 0.833 92 D CB -0.782 40.073 40.800 0.091 0.000 0.954 92 D HN 0.410 nan 8.370 nan 0.000 0.455 93 T N 1.505 116.087 114.554 0.048 0.000 2.708 93 T HA -0.098 4.253 4.350 0.002 0.000 0.266 93 T C 2.013 176.650 174.700 -0.104 0.000 1.037 93 T CA 0.410 62.544 62.100 0.057 0.000 1.146 93 T CB -0.011 68.975 68.868 0.196 0.000 0.865 93 T HN 0.057 nan 8.240 nan 0.000 0.435 94 I N 1.717 122.094 120.570 -0.321 0.000 2.179 94 I HA -0.119 4.052 4.170 0.002 0.000 0.242 94 I C 2.919 178.917 176.117 -0.198 0.000 1.088 94 I CA 1.127 62.234 61.300 -0.321 0.000 1.357 94 I CB -1.685 35.979 38.000 -0.560 0.000 1.051 94 I HN 0.178 nan 8.210 nan 0.000 0.409 95 A N 0.746 123.422 122.820 -0.241 0.000 1.883 95 A HA -0.270 4.051 4.320 0.002 0.000 0.217 95 A C 2.572 179.847 177.584 -0.516 0.000 1.186 95 A CA 2.089 53.883 52.037 -0.406 0.000 0.624 95 A CB -0.758 18.078 19.000 -0.273 0.000 0.822 95 A HN 0.383 nan 8.150 nan 0.000 0.444 96 R N -1.076 119.315 120.500 -0.181 0.000 2.073 96 R HA -0.224 4.117 4.340 0.002 0.000 0.234 96 R C 2.395 178.709 176.300 0.022 0.000 1.134 96 R CA 1.996 58.082 56.100 -0.024 0.000 0.952 96 R CB -0.308 30.012 30.300 0.033 0.000 0.850 96 R HN 0.521 nan 8.270 nan 0.000 0.433 97 Q N -0.340 119.480 119.800 0.033 0.000 2.050 97 Q HA -0.217 4.125 4.340 0.002 0.000 0.202 97 Q C 1.760 177.874 176.000 0.191 0.000 0.980 97 Q CA 1.955 57.831 55.803 0.121 0.000 0.840 97 Q CB -0.634 28.195 28.738 0.153 0.000 0.898 97 Q HN 0.463 nan 8.270 nan 0.000 0.424 98 Y N -0.217 120.075 120.300 -0.012 0.000 2.097 98 Y HA -0.260 4.291 4.550 0.002 0.000 0.282 98 Y C 1.682 177.725 175.900 0.239 0.000 1.152 98 Y CA 1.751 59.878 58.100 0.046 0.000 1.136 98 Y CB -0.571 37.840 38.460 -0.082 0.000 0.975 98 Y HN 0.156 nan 8.280 nan 0.000 0.498 99 F N -0.662 119.405 119.950 0.195 0.000 2.126 99 F HA -0.199 4.329 4.527 0.001 0.000 0.299 99 F C 2.402 178.387 175.800 0.308 0.000 1.096 99 F CA 1.097 59.274 58.000 0.295 0.000 1.255 99 F CB -1.528 37.695 39.000 0.373 0.000 0.997 99 F HN 0.153 nan 8.300 nan 0.000 0.479 100 I N 0.436 121.197 120.570 0.319 0.000 2.252 100 I HA -0.230 3.941 4.170 0.002 0.000 0.245 100 I C 1.979 178.187 176.117 0.152 0.000 1.102 100 I CA 1.560 62.935 61.300 0.124 0.000 1.385 100 I CB -0.666 37.331 38.000 -0.005 0.000 1.064 100 I HN -0.059 nan 8.210 nan 0.000 0.414 101 D N 0.938 121.480 120.400 0.237 0.000 2.097 101 D HA -0.169 4.473 4.640 0.002 0.000 0.195 101 D C 2.273 178.728 176.300 0.259 0.000 0.989 101 D CA 1.653 55.845 54.000 0.320 0.000 0.827 101 D CB -0.520 40.489 40.800 0.348 0.000 0.966 101 D HN 0.456 nan 8.370 nan 0.000 0.456 102 A N 0.362 123.267 122.820 0.141 0.000 1.908 102 A HA -0.200 4.122 4.320 0.002 0.000 0.218 102 A C 2.181 179.979 177.584 0.357 0.000 1.181 102 A CA 1.651 53.740 52.037 0.087 0.000 0.627 102 A CB -1.293 17.523 19.000 -0.307 0.000 0.818 102 A HN 0.405 nan 8.150 nan 0.000 0.445 103 W N 0.046 121.549 121.300 0.340 0.000 2.358 103 W HA -0.177 4.485 4.660 0.003 0.000 0.303 103 W C 2.218 178.740 176.519 0.004 0.000 1.208 103 W CA 2.054 59.504 57.345 0.175 0.000 1.274 103 W CB -0.517 28.877 29.460 -0.109 0.000 1.138 103 W HN 0.604 nan 8.180 nan 0.000 0.515 104 H N -1.688 117.410 119.070 0.047 0.000 2.321 104 H HA -0.202 4.356 4.556 0.002 0.000 0.300 104 H C 2.232 177.380 175.328 -0.301 0.000 1.087 104 H CA 1.945 57.800 56.048 -0.321 0.000 1.319 104 H CB -0.294 29.523 29.762 0.093 0.000 1.379 104 H HN -0.061 nan 8.280 nan 0.000 0.501 105 V N 0.894 120.884 119.914 0.126 0.000 2.255 105 V HA -0.319 3.802 4.120 0.002 0.000 0.247 105 V C 2.684 178.785 176.094 0.012 0.000 1.051 105 V CA 1.729 64.095 62.300 0.111 0.000 1.018 105 V CB -0.970 30.928 31.823 0.126 0.000 0.641 105 V HN 0.567 nan 8.190 nan 0.000 0.445 106 A N -0.308 122.498 122.820 -0.023 0.000 1.892 106 A HA -0.267 4.054 4.320 0.002 0.000 0.218 106 A C 2.191 179.671 177.584 -0.174 0.000 1.188 106 A CA 2.540 54.540 52.037 -0.061 0.000 0.631 106 A CB -0.660 18.341 19.000 0.002 0.000 0.822 106 A HN 0.486 nan 8.150 nan 0.000 0.447 107 L N -1.735 119.238 121.223 -0.417 0.000 1.988 107 L HA -0.020 4.321 4.340 0.002 0.000 0.207 107 L C 2.235 178.975 176.870 -0.216 0.000 1.071 107 L CA 2.028 56.560 54.840 -0.513 0.000 0.744 107 L CB -0.696 40.714 42.059 -1.081 0.000 0.893 107 L HN 0.303 nan 8.230 nan 0.000 0.433 108 F N 0.079 119.984 119.950 -0.074 0.000 2.171 108 F HA -0.159 4.369 4.527 0.002 0.000 0.300 108 F C 2.525 178.321 175.800 -0.005 0.000 1.090 108 F CA 1.417 59.411 58.000 -0.011 0.000 1.293 108 F CB -1.907 37.097 39.000 0.007 0.000 1.013 108 F HN 0.085 nan 8.300 nan 0.000 0.486 109 T N -0.026 114.621 114.554 0.154 0.000 2.624 109 T HA -0.254 4.098 4.350 0.002 0.000 0.268 109 T C 2.203 176.941 174.700 0.063 0.000 1.041 109 T CA 1.763 63.915 62.100 0.087 0.000 1.159 109 T CB -0.237 68.661 68.868 0.050 0.000 0.863 109 T HN 0.210 nan 8.240 nan 0.000 0.434 110 R N -0.102 120.423 120.500 0.043 0.000 2.153 110 R HA 0.140 4.481 4.340 0.002 0.000 0.218 110 R C 2.177 178.511 176.300 0.056 0.000 1.072 110 R CA 0.505 56.624 56.100 0.033 0.000 0.990 110 R CB -0.308 29.997 30.300 0.008 0.000 0.889 110 R HN 0.241 nan 8.270 nan 0.000 0.452 111 L N 1.363 122.646 121.223 0.101 0.000 2.478 111 L HA -0.014 4.327 4.340 0.002 0.000 0.223 111 L C 2.131 179.069 176.870 0.112 0.000 1.140 111 L CA 1.062 55.986 54.840 0.139 0.000 0.842 111 L CB -0.087 42.122 42.059 0.251 0.000 0.953 111 L HN 0.130 nan 8.230 nan 0.000 0.452 112 M N -1.942 117.711 119.600 0.088 0.000 2.476 112 M HA 0.121 4.603 4.480 0.002 0.000 0.262 112 M C 1.122 177.435 176.300 0.021 0.000 1.079 112 M CA 1.431 56.754 55.300 0.040 0.000 1.104 112 M CB -0.987 31.628 32.600 0.024 0.000 1.409 112 M HN 0.180 nan 8.290 nan 0.000 0.467 113 E N 1.833 122.049 120.200 0.027 0.000 2.364 113 E HA 0.366 4.718 4.350 0.002 0.000 0.270 113 E C -0.069 176.540 176.600 0.015 0.000 1.398 113 E CA -0.034 56.376 56.400 0.015 0.000 1.721 113 E CB -0.270 29.438 29.700 0.013 0.000 1.525 113 E HN 0.500 nan 8.360 nan 0.000 0.446 114 S N -0.413 115.298 115.700 0.018 0.000 2.509 114 S HA 0.396 4.867 4.470 0.002 0.000 0.297 114 S C 0.991 175.595 174.600 0.007 0.000 1.118 114 S CA -0.601 57.609 58.200 0.017 0.000 1.074 114 S CB 1.096 64.319 63.200 0.039 0.000 1.038 114 S HN 0.512 nan 8.310 nan 0.000 0.498 115 R N 1.770 122.272 120.500 0.003 0.000 2.293 115 R HA 0.009 4.350 4.340 0.002 0.000 0.219 115 R C 0.217 176.522 176.300 0.008 0.000 1.091 115 R CA 0.738 56.840 56.100 0.002 0.000 1.004 115 R CB -0.064 30.236 30.300 -0.001 0.000 0.865 115 R HN 0.612 nan 8.270 nan 0.000 0.469 116 D N 0.872 121.282 120.400 0.017 0.000 2.359 116 D HA 0.070 4.712 4.640 0.002 0.000 0.230 116 D C -1.653 174.636 176.300 -0.018 0.000 1.118 116 D CA -2.192 51.824 54.000 0.027 0.000 0.844 116 D CB 1.650 42.499 40.800 0.082 0.000 1.059 116 D HN -0.070 nan 8.370 nan 0.000 0.493 117 P HA -0.154 nan 4.420 nan 0.000 0.218 117 P C 1.019 178.232 177.300 -0.145 0.000 1.149 117 P CA 1.062 64.118 63.100 -0.072 0.000 0.817 117 P CB 0.648 32.313 31.700 -0.057 0.000 0.785 118 Q N -0.290 119.362 119.800 -0.247 0.000 2.079 118 Q HA -0.042 4.299 4.340 0.002 0.000 0.200 118 Q C 2.470 178.225 176.000 -0.408 0.000 0.974 118 Q CA 1.186 56.707 55.803 -0.471 0.000 0.840 118 Q CB -1.058 27.044 28.738 -1.059 0.000 0.898 118 Q HN 0.221 nan 8.270 nan 0.000 0.430 119 L N -0.210 120.859 121.223 -0.256 0.000 2.017 119 L HA -0.208 4.134 4.340 0.002 0.000 0.208 119 L C 2.330 179.178 176.870 -0.037 0.000 1.073 119 L CA 1.068 55.884 54.840 -0.039 0.000 0.745 119 L CB -0.738 41.408 42.059 0.144 0.000 0.894 119 L HN 0.278 nan 8.230 nan 0.000 0.432 120 A N 0.139 122.932 122.820 -0.045 0.000 1.873 120 A HA -0.278 4.044 4.320 0.002 0.000 0.218 120 A C 2.516 180.048 177.584 -0.087 0.000 1.193 120 A CA 2.160 54.172 52.037 -0.041 0.000 0.629 120 A CB -0.848 18.129 19.000 -0.038 0.000 0.826 120 A HN 0.446 nan 8.150 nan 0.000 0.447 121 A N -0.316 122.425 122.820 -0.132 0.000 1.877 121 A HA -0.097 4.225 4.320 0.002 0.000 0.216 121 A C 2.153 179.615 177.584 -0.204 0.000 1.186 121 A CA 1.640 53.585 52.037 -0.155 0.000 0.620 121 A CB -0.646 18.253 19.000 -0.168 0.000 0.822 121 A HN 0.517 nan 8.150 nan 0.000 0.443 122 I N -0.067 120.339 120.570 -0.274 0.000 2.179 122 I HA -0.224 3.947 4.170 0.002 0.000 0.242 122 I C 2.652 178.523 176.117 -0.411 0.000 1.088 122 I CA 1.492 62.548 61.300 -0.408 0.000 1.357 122 I CB -0.309 37.309 38.000 -0.637 0.000 1.051 122 I HN 0.223 nan 8.210 nan 0.000 0.409 123 S N 0.898 116.434 115.700 -0.274 0.000 2.383 123 S HA -0.188 4.283 4.470 0.002 0.000 0.229 123 S C 2.254 176.730 174.600 -0.207 0.000 1.030 123 S CA 1.278 59.333 58.200 -0.242 0.000 1.002 123 S CB -0.450 62.779 63.200 0.049 0.000 0.829 123 S HN 0.549 nan 8.310 nan 0.000 0.467 124 A N 1.940 124.672 122.820 -0.145 0.000 1.877 124 A HA -0.129 4.192 4.320 0.002 0.000 0.216 124 A C 2.091 179.601 177.584 -0.124 0.000 1.186 124 A CA 1.526 53.502 52.037 -0.102 0.000 0.620 124 A CB -0.451 18.499 19.000 -0.084 0.000 0.822 124 A HN 0.447 nan 8.150 nan 0.000 0.443 125 K N -0.426 119.871 120.400 -0.171 0.000 2.097 125 K HA -0.021 4.301 4.320 0.002 0.000 0.206 125 K C 2.240 178.725 176.600 -0.192 0.000 1.049 125 K CA 1.096 57.285 56.287 -0.164 0.000 0.933 125 K CB -0.268 32.124 32.500 -0.181 0.000 0.717 125 K HN 0.447 nan 8.250 nan 0.000 0.442 126 A N 1.163 123.793 122.820 -0.317 0.000 1.929 126 A HA -0.105 4.217 4.320 0.002 0.000 0.216 126 A C 2.064 179.505 177.584 -0.238 0.000 1.176 126 A CA 0.847 52.635 52.037 -0.414 0.000 0.628 126 A CB -0.355 18.084 19.000 -0.936 0.000 0.816 126 A HN 0.252 nan 8.150 nan 0.000 0.444 127 I N -0.023 120.464 120.570 -0.139 0.000 2.335 127 I HA -0.221 3.951 4.170 0.002 0.000 0.251 127 I C 2.038 178.189 176.117 0.058 0.000 1.129 127 I CA 1.671 63.014 61.300 0.072 0.000 1.402 127 I CB -0.234 37.826 38.000 0.100 0.000 1.069 127 I HN 0.258 nan 8.210 nan 0.000 0.424 128 K N 0.213 120.622 120.400 0.016 0.000 2.026 128 K HA -0.183 4.138 4.320 0.002 0.000 0.208 128 K C 2.031 178.701 176.600 0.116 0.000 1.048 128 K CA 1.966 58.294 56.287 0.068 0.000 0.929 128 K CB -0.245 32.281 32.500 0.043 0.000 0.713 128 K HN 0.416 nan 8.250 nan 0.000 0.439 129 E N 0.559 120.746 120.200 -0.020 0.000 2.051 129 E HA -0.180 4.171 4.350 0.002 0.000 0.192 129 E C 2.083 178.428 176.600 -0.425 0.000 0.991 129 E CA 1.060 57.351 56.400 -0.181 0.000 0.799 129 E CB -0.159 29.436 29.700 -0.175 0.000 0.748 129 E HN 0.338 nan 8.360 nan 0.000 0.449 130 A N 1.578 124.297 122.820 -0.169 0.000 1.948 130 A HA -0.265 4.056 4.320 0.002 0.000 0.220 130 A C 2.048 179.686 177.584 0.091 0.000 1.177 130 A CA 1.592 53.653 52.037 0.039 0.000 0.636 130 A CB -0.499 18.695 19.000 0.324 0.000 0.815 130 A HN 0.103 nan 8.150 nan 0.000 0.449 131 R N -2.035 118.516 120.500 0.084 0.000 2.081 131 R HA -0.167 4.174 4.340 0.002 0.000 0.235 131 R C 2.049 178.382 176.300 0.056 0.000 1.131 131 R CA 1.833 57.973 56.100 0.066 0.000 0.960 131 R CB -0.532 29.771 30.300 0.005 0.000 0.856 131 R HN 0.703 nan 8.270 nan 0.000 0.436 132 Y N 0.040 120.336 120.300 -0.007 0.000 2.181 132 Y HA -0.232 4.319 4.550 0.002 0.000 0.288 132 Y C 2.354 178.389 175.900 0.225 0.000 1.146 132 Y CA 1.821 59.963 58.100 0.069 0.000 1.164 132 Y CB -0.430 38.039 38.460 0.015 0.000 0.982 132 Y HN 0.271 nan 8.280 nan 0.000 0.515 133 H N -1.397 117.894 119.070 0.368 0.000 2.319 133 H HA -0.213 4.345 4.556 0.002 0.000 0.299 133 H C 2.099 177.657 175.328 0.383 0.000 1.092 133 H CA 1.067 57.327 56.048 0.353 0.000 1.302 133 H CB -0.307 29.645 29.762 0.315 0.000 1.373 133 H HN 0.198 nan 8.280 nan 0.000 0.497 134 L N 1.380 122.861 121.223 0.430 0.000 2.042 134 L HA -0.175 4.166 4.340 0.002 0.000 0.210 134 L C 2.447 179.504 176.870 0.312 0.000 1.076 134 L CA 1.570 56.620 54.840 0.351 0.000 0.749 134 L CB -0.612 41.595 42.059 0.248 0.000 0.893 134 L HN 0.084 nan 8.230 nan 0.000 0.432 135 R N -1.617 119.030 120.500 0.244 0.000 2.083 135 R HA -0.247 4.094 4.340 0.002 0.000 0.237 135 R C 2.386 178.818 176.300 0.221 0.000 1.137 135 R CA 2.093 58.296 56.100 0.172 0.000 0.951 135 R CB -0.569 29.785 30.300 0.091 0.000 0.851 135 R HN 0.453 nan 8.270 nan 0.000 0.434 136 F N 0.968 121.040 119.950 0.203 0.000 2.113 136 F HA -0.195 4.333 4.527 0.002 0.000 0.297 136 F C 2.464 178.431 175.800 0.278 0.000 1.103 136 F CA 1.927 60.076 58.000 0.247 0.000 1.248 136 F CB -0.380 38.805 39.000 0.309 0.000 0.999 136 F HN 0.090 nan 8.300 nan 0.000 0.475 137 S N 0.239 116.135 115.700 0.327 0.000 2.387 137 S HA -0.153 4.318 4.470 0.002 0.000 0.226 137 S C 2.232 176.837 174.600 0.009 0.000 1.026 137 S CA 0.813 59.120 58.200 0.178 0.000 0.972 137 S CB -0.737 62.683 63.200 0.367 0.000 0.814 137 S HN 0.520 nan 8.310 nan 0.000 0.477 138 R N 1.466 122.010 120.500 0.073 0.000 2.081 138 R HA -0.025 4.316 4.340 0.002 0.000 0.235 138 R C 2.519 178.692 176.300 -0.212 0.000 1.131 138 R CA 1.504 57.498 56.100 -0.175 0.000 0.960 138 R CB -1.129 29.220 30.300 0.082 0.000 0.856 138 R HN 0.536 nan 8.270 nan 0.000 0.436 139 G N -0.227 108.476 108.800 -0.161 0.000 2.446 139 G HA2 -0.284 3.678 3.960 0.002 0.000 0.217 139 G HA3 -0.284 3.678 3.960 0.002 0.000 0.217 139 G C 1.009 175.686 174.900 -0.373 0.000 1.168 139 G CA 0.783 45.720 45.100 -0.272 0.000 0.771 139 G HN 0.485 nan 8.290 nan 0.000 0.551 140 W N -0.117 120.975 121.300 -0.346 0.000 2.467 140 W HA 0.197 4.858 4.660 0.002 0.000 0.275 140 W C 2.359 178.696 176.519 -0.304 0.000 1.239 140 W CA 0.012 57.155 57.345 -0.337 0.000 1.266 140 W CB -0.091 29.079 29.460 -0.482 0.000 1.112 140 W HN 0.201 nan 8.180 nan 0.000 0.576 141 L N 0.967 122.106 121.223 -0.140 0.000 2.017 141 L HA -0.198 4.143 4.340 0.002 0.000 0.208 141 L C 2.010 178.784 176.870 -0.159 0.000 1.073 141 L CA 2.129 56.838 54.840 -0.218 0.000 0.745 141 L CB -0.922 40.864 42.059 -0.454 0.000 0.894 141 L HN -0.123 nan 8.230 nan 0.000 0.432 142 E N -0.402 119.691 120.200 -0.179 0.000 2.017 142 E HA -0.194 4.157 4.350 0.002 0.000 0.193 142 E C 2.377 178.914 176.600 -0.106 0.000 0.997 142 E CA 1.492 57.809 56.400 -0.139 0.000 0.804 142 E CB -0.234 29.376 29.700 -0.150 0.000 0.757 142 E HN 0.327 nan 8.360 nan 0.000 0.448 143 R N -0.067 120.348 120.500 -0.142 0.000 2.133 143 R HA -0.187 4.154 4.340 0.002 0.000 0.247 143 R C 2.294 178.611 176.300 0.028 0.000 1.151 143 R CA 1.322 57.356 56.100 -0.110 0.000 0.971 143 R CB -0.343 29.777 30.300 -0.300 0.000 0.866 143 R HN 0.212 nan 8.270 nan 0.000 0.447 144 L N -1.738 119.533 121.223 0.080 0.000 2.095 144 L HA 0.004 4.346 4.340 0.002 0.000 0.204 144 L C 2.499 179.387 176.870 0.029 0.000 1.080 144 L CA 1.155 56.052 54.840 0.094 0.000 0.759 144 L CB -0.446 41.662 42.059 0.083 0.000 0.914 144 L HN 0.324 nan 8.230 nan 0.000 0.439 145 G N -0.781 108.014 108.800 -0.009 0.000 2.421 145 G HA2 -0.197 3.764 3.960 0.002 0.000 0.217 145 G HA3 -0.197 3.764 3.960 0.002 0.000 0.217 145 G C 1.332 176.222 174.900 -0.016 0.000 1.143 145 G CA 0.245 45.335 45.100 -0.018 0.000 0.784 145 G HN 0.235 nan 8.290 nan 0.000 0.541 146 N N 0.894 119.580 118.700 -0.022 0.000 2.398 146 N HA 0.063 4.805 4.740 0.002 0.000 0.188 146 N C 1.634 177.138 175.510 -0.010 0.000 1.122 146 N CA 0.529 53.565 53.050 -0.023 0.000 0.866 146 N CB 0.366 38.830 38.487 -0.040 0.000 0.970 146 N HN 0.301 nan 8.380 nan 0.000 0.462 147 G N 0.092 108.896 108.800 0.007 0.000 3.022 147 G HA2 0.040 4.001 3.960 0.002 0.000 0.157 147 G HA3 0.040 4.001 3.960 0.002 0.000 0.157 147 G C 0.515 175.427 174.900 0.020 0.000 1.691 147 G CA 0.273 45.386 45.100 0.022 0.000 1.079 147 G HN 0.281 nan 8.290 nan 0.000 0.549 148 T N -1.958 112.615 114.554 0.032 0.000 2.689 148 T HA 0.167 4.518 4.350 0.002 0.000 0.308 148 T C 0.814 175.527 174.700 0.022 0.000 1.021 148 T CA 0.644 62.760 62.100 0.026 0.000 0.973 148 T CB 0.642 69.529 68.868 0.033 0.000 1.113 148 T HN 0.194 nan 8.240 nan 0.000 0.522 149 D N -0.247 120.164 120.400 0.018 0.000 2.137 149 D HA -0.007 4.634 4.640 0.002 0.000 0.202 149 D C 2.353 178.665 176.300 0.020 0.000 0.970 149 D CA 0.698 54.707 54.000 0.015 0.000 0.837 149 D CB -0.574 40.233 40.800 0.011 0.000 0.981 149 D HN 0.364 nan 8.370 nan 0.000 0.475 150 V N 1.690 121.619 119.914 0.025 0.000 2.252 150 V HA -0.283 3.839 4.120 0.002 0.000 0.249 150 V C 2.637 178.753 176.094 0.036 0.000 1.056 150 V CA 2.284 64.603 62.300 0.031 0.000 1.022 150 V CB -1.013 30.831 31.823 0.035 0.000 0.641 150 V HN 0.252 nan 8.190 nan 0.000 0.445 151 S N 0.982 116.708 115.700 0.044 0.000 2.383 151 S HA -0.079 4.392 4.470 0.002 0.000 0.227 151 S C 2.090 176.710 174.600 0.034 0.000 1.026 151 S CA 1.282 59.513 58.200 0.051 0.000 0.981 151 S CB -0.999 62.246 63.200 0.075 0.000 0.818 151 S HN 0.582 nan 8.310 nan 0.000 0.472 152 G N 0.857 109.672 108.800 0.025 0.000 2.422 152 G HA2 -0.165 3.797 3.960 0.002 0.000 0.218 152 G HA3 -0.165 3.797 3.960 0.002 0.000 0.218 152 G C 1.462 176.368 174.900 0.009 0.000 1.140 152 G CA 0.716 45.823 45.100 0.011 0.000 0.775 152 G HN 0.590 nan 8.290 nan 0.000 0.545 153 Q N -0.098 119.711 119.800 0.015 0.000 2.062 153 Q HA -0.000 4.341 4.340 0.002 0.000 0.196 153 Q C 2.487 178.500 176.000 0.021 0.000 0.967 153 Q CA 1.072 56.883 55.803 0.015 0.000 0.832 153 Q CB -0.073 28.674 28.738 0.016 0.000 0.899 153 Q HN 0.371 nan 8.270 nan 0.000 0.442 154 K N -0.086 120.331 120.400 0.028 0.000 2.103 154 K HA -0.183 4.138 4.320 0.002 0.000 0.207 154 K C 1.948 178.563 176.600 0.025 0.000 1.048 154 K CA 1.653 57.961 56.287 0.034 0.000 0.930 154 K CB -0.076 32.450 32.500 0.044 0.000 0.716 154 K HN 0.158 nan 8.250 nan 0.000 0.444 155 M N 0.600 120.207 119.600 0.012 0.000 2.200 155 M HA -0.135 4.346 4.480 0.002 0.000 0.265 155 M C 2.047 178.356 176.300 0.015 0.000 1.066 155 M CA 1.581 56.877 55.300 -0.005 0.000 1.127 155 M CB -0.083 32.504 32.600 -0.021 0.000 1.379 155 M HN -0.017 nan 8.290 nan 0.000 0.420 156 Q N 0.146 119.956 119.800 0.017 0.000 2.050 156 Q HA -0.201 4.140 4.340 0.002 0.000 0.202 156 Q C 2.004 178.030 176.000 0.044 0.000 0.980 156 Q CA 2.193 58.009 55.803 0.022 0.000 0.840 156 Q CB -0.351 28.388 28.738 0.002 0.000 0.898 156 Q HN 0.683 nan 8.270 nan 0.000 0.424 157 Q N -0.644 119.182 119.800 0.043 0.000 2.096 157 Q HA -0.190 4.152 4.340 0.002 0.000 0.204 157 Q C 2.039 178.094 176.000 0.091 0.000 0.982 157 Q CA 1.579 57.417 55.803 0.058 0.000 0.850 157 Q CB -0.357 28.411 28.738 0.050 0.000 0.901 157 Q HN 0.529 nan 8.270 nan 0.000 0.422 158 A N 0.835 123.706 122.820 0.086 0.000 1.883 158 A HA -0.206 4.115 4.320 0.002 0.000 0.217 158 A C 2.032 179.733 177.584 0.195 0.000 1.186 158 A CA 1.401 53.502 52.037 0.108 0.000 0.624 158 A CB -0.720 18.306 19.000 0.044 0.000 0.822 158 A HN 0.340 nan 8.150 nan 0.000 0.444 159 I N 0.187 120.885 120.570 0.213 0.000 2.226 159 I HA -0.280 3.891 4.170 0.002 0.000 0.245 159 I C 2.122 178.493 176.117 0.423 0.000 1.100 159 I CA 1.255 62.805 61.300 0.417 0.000 1.374 159 I CB -0.488 37.715 38.000 0.338 0.000 1.057 159 I HN 0.326 nan 8.210 nan 0.000 0.413 160 N N 1.022 119.857 118.700 0.225 0.000 2.106 160 N HA -0.180 4.561 4.740 0.002 0.000 0.188 160 N C 1.772 177.410 175.510 0.214 0.000 1.029 160 N CA 1.136 54.286 53.050 0.168 0.000 0.848 160 N CB -0.402 38.127 38.487 0.071 0.000 1.007 160 N HN 0.288 nan 8.380 nan 0.000 0.423 161 K N 0.596 121.115 120.400 0.199 0.000 2.089 161 K HA -0.068 4.254 4.320 0.002 0.000 0.210 161 K C 1.553 178.320 176.600 0.278 0.000 1.048 161 K CA 1.153 57.561 56.287 0.202 0.000 0.926 161 K CB -0.077 32.538 32.500 0.191 0.000 0.714 161 K HN 0.138 nan 8.250 nan 0.000 0.448 162 L N -0.770 120.695 121.223 0.403 0.000 2.616 162 L HA 0.014 4.355 4.340 0.002 0.000 0.229 162 L C 1.829 178.998 176.870 0.498 0.000 1.110 162 L CA -0.381 54.790 54.840 0.552 0.000 0.884 162 L CB -0.112 42.312 42.059 0.607 0.000 1.115 162 L HN 0.411 nan 8.230 nan 0.000 0.481 163 W N 2.725 124.151 121.300 0.211 0.000 2.374 163 W HA -0.190 4.471 4.660 0.002 0.000 0.288 163 W C 2.254 178.810 176.519 0.060 0.000 1.218 163 W CA 1.455 58.868 57.345 0.114 0.000 1.245 163 W CB 0.060 29.584 29.460 0.108 0.000 1.126 163 W HN 0.285 nan 8.180 nan 0.000 0.545 164 R N -0.486 119.997 120.500 -0.028 0.000 2.293 164 R HA -0.165 4.176 4.340 0.002 0.000 0.219 164 R C 1.239 177.339 176.300 -0.335 0.000 1.091 164 R CA 1.184 57.163 56.100 -0.201 0.000 1.004 164 R CB -1.366 28.680 30.300 -0.424 0.000 0.865 164 R HN 0.142 nan 8.270 nan 0.000 0.469 165 F N 1.674 121.607 119.950 -0.028 0.000 2.727 165 F HA 0.148 4.676 4.527 0.002 0.000 0.302 165 F C 2.104 177.670 175.800 -0.389 0.000 1.097 165 F CA 0.661 58.569 58.000 -0.154 0.000 1.330 165 F CB 0.256 39.202 39.000 -0.091 0.000 1.084 165 F HN 0.072 nan 8.300 nan 0.000 0.578 166 T N -2.905 111.380 114.554 -0.449 0.000 3.014 166 T HA 0.102 4.453 4.350 0.002 0.000 0.263 166 T C 2.228 176.360 174.700 -0.946 0.000 1.078 166 T CA 0.789 62.375 62.100 -0.857 0.000 1.135 166 T CB -0.362 67.751 68.868 -1.259 0.000 0.895 166 T HN 0.136 nan 8.240 nan 0.000 0.480 167 A N 1.753 124.066 122.820 -0.844 0.000 2.019 167 A HA -0.051 4.270 4.320 0.002 0.000 0.219 167 A C 2.256 179.483 177.584 -0.595 0.000 1.164 167 A CA 1.568 53.119 52.037 -0.810 0.000 0.644 167 A CB -0.775 17.449 19.000 -1.293 0.000 0.805 167 A HN 0.649 nan 8.150 nan 0.000 0.449 168 E N -0.062 119.810 120.200 -0.548 0.000 2.265 168 E HA -0.131 4.220 4.350 0.002 0.000 0.196 168 E C 1.670 177.887 176.600 -0.639 0.000 0.996 168 E CA 0.620 56.747 56.400 -0.455 0.000 0.832 168 E CB -0.221 29.278 29.700 -0.336 0.000 0.756 168 E HN 0.692 nan 8.360 nan 0.000 0.491 169 L N -0.327 120.260 121.223 -1.061 0.000 2.187 169 L HA -0.165 4.176 4.340 0.002 0.000 0.213 169 L C 1.231 177.483 176.870 -1.029 0.000 1.100 169 L CA 0.958 54.915 54.840 -1.472 0.000 0.765 169 L CB -0.177 40.526 42.059 -2.259 0.000 0.904 169 L HN 0.200 nan 8.230 nan 0.000 0.437 170 F N -2.349 117.432 119.950 -0.282 0.000 2.706 170 F HA 0.205 4.733 4.527 0.002 0.000 0.313 170 F C 0.970 176.699 175.800 -0.118 0.000 1.096 170 F CA -1.257 56.655 58.000 -0.147 0.000 1.219 170 F CB -0.227 38.658 39.000 -0.192 0.000 1.051 170 F HN -0.081 nan 8.300 nan 0.000 0.568 171 D N 2.152 122.508 120.400 -0.074 0.000 2.424 171 D HA 0.353 4.995 4.640 0.002 0.000 0.244 171 D C -0.430 175.864 176.300 -0.010 0.000 1.134 171 D CA 0.351 54.317 54.000 -0.056 0.000 0.881 171 D CB 1.407 42.136 40.800 -0.117 0.000 1.191 171 D HN 0.183 nan 8.370 nan 0.000 0.445 172 A N 3.536 126.362 122.820 0.011 0.000 2.343 172 A HA 0.470 4.791 4.320 0.002 0.000 0.308 172 A C -0.664 176.932 177.584 0.020 0.000 1.092 172 A CA -0.832 51.225 52.037 0.032 0.000 0.751 172 A CB 1.399 20.426 19.000 0.045 0.000 1.203 172 A HN 0.664 nan 8.150 nan 0.000 0.452 173 D N 0.991 121.408 120.400 0.028 0.000 2.506 173 D HA 0.258 4.899 4.640 0.002 0.000 0.254 173 D C 1.059 177.375 176.300 0.025 0.000 1.089 173 D CA -0.185 53.827 54.000 0.019 0.000 1.050 173 D CB 0.356 41.163 40.800 0.013 0.000 1.221 173 D HN 0.483 nan 8.370 nan 0.000 0.589 174 E N 0.264 120.475 120.200 0.018 0.000 2.160 174 E HA -0.198 4.153 4.350 0.002 0.000 0.195 174 E C 1.881 178.493 176.600 0.020 0.000 0.991 174 E CA 1.022 57.430 56.400 0.015 0.000 0.810 174 E CB -0.480 29.225 29.700 0.009 0.000 0.742 174 E HN 0.629 nan 8.360 nan 0.000 0.466 175 I N 2.042 122.633 120.570 0.034 0.000 2.202 175 I HA -0.245 3.926 4.170 0.002 0.000 0.242 175 I C 2.267 178.415 176.117 0.052 0.000 1.091 175 I CA 1.621 62.951 61.300 0.050 0.000 1.368 175 I CB -0.307 37.743 38.000 0.084 0.000 1.058 175 I HN -0.035 nan 8.210 nan 0.000 0.410 176 D N 0.969 121.419 120.400 0.084 0.000 2.092 176 D HA -0.175 4.466 4.640 0.002 0.000 0.193 176 D C 2.293 178.598 176.300 0.008 0.000 0.994 176 D CA 1.644 55.694 54.000 0.082 0.000 0.828 176 D CB -0.261 40.611 40.800 0.119 0.000 0.963 176 D HN 0.313 nan 8.370 nan 0.000 0.450 177 I N 1.467 122.045 120.570 0.013 0.000 2.127 177 I HA -0.282 3.890 4.170 0.002 0.000 0.241 177 I C 2.653 178.759 176.117 -0.018 0.000 1.075 177 I CA 1.249 62.549 61.300 -0.001 0.000 1.334 177 I CB -0.349 37.655 38.000 0.005 0.000 1.040 177 I HN -0.083 nan 8.210 nan 0.000 0.405 178 A N 0.944 123.754 122.820 -0.016 0.000 1.892 178 A HA -0.194 4.128 4.320 0.002 0.000 0.218 178 A C 2.292 179.850 177.584 -0.044 0.000 1.188 178 A CA 1.735 53.758 52.037 -0.023 0.000 0.631 178 A CB -1.004 17.988 19.000 -0.014 0.000 0.822 178 A HN 0.431 nan 8.150 nan 0.000 0.447 179 L N -0.668 120.510 121.223 -0.075 0.000 2.313 179 L HA -0.073 4.268 4.340 0.002 0.000 0.214 179 L C 2.814 179.605 176.870 -0.132 0.000 1.119 179 L CA 1.076 55.840 54.840 -0.126 0.000 0.809 179 L CB -0.270 41.651 42.059 -0.229 0.000 0.933 179 L HN 0.530 nan 8.230 nan 0.000 0.449 180 S N 0.227 115.864 115.700 -0.105 0.000 2.368 180 S HA -0.182 4.289 4.470 0.002 0.000 0.224 180 S C 1.790 176.363 174.600 -0.045 0.000 1.029 180 S CA 1.296 59.452 58.200 -0.073 0.000 0.988 180 S CB -0.014 63.161 63.200 -0.041 0.000 0.838 180 S HN 0.458 nan 8.310 nan 0.000 0.462 181 E N 0.481 120.660 120.200 -0.036 0.000 2.204 181 E HA -0.092 4.260 4.350 0.002 0.000 0.194 181 E C 1.737 178.323 176.600 -0.024 0.000 0.989 181 E CA 1.127 57.513 56.400 -0.024 0.000 0.824 181 E CB -0.062 29.627 29.700 -0.018 0.000 0.756 181 E HN 0.676 nan 8.360 nan 0.000 0.477 182 E N -0.454 119.727 120.200 -0.032 0.000 2.502 182 E HA 0.036 4.387 4.350 0.002 0.000 0.194 182 E C 0.928 177.511 176.600 -0.028 0.000 1.062 182 E CA 0.269 56.653 56.400 -0.027 0.000 0.867 182 E CB 0.363 30.045 29.700 -0.029 0.000 0.888 182 E HN 0.347 nan 8.360 nan 0.000 0.510 183 G N 1.224 110.003 108.800 -0.034 0.000 2.153 183 G HA2 -0.306 3.655 3.960 0.002 0.000 0.252 183 G HA3 -0.306 3.655 3.960 0.002 0.000 0.252 183 G C 0.785 175.664 174.900 -0.035 0.000 0.994 183 G CA 0.602 45.684 45.100 -0.030 0.000 0.698 183 G HN 0.347 nan 8.290 nan 0.000 0.521 184 I N 0.032 120.566 120.570 -0.059 0.000 2.731 184 I HA 0.391 4.562 4.170 0.002 0.000 0.260 184 I C 1.722 177.767 176.117 -0.121 0.000 1.138 184 I CA 1.048 62.309 61.300 -0.065 0.000 1.461 184 I CB -0.028 37.935 38.000 -0.062 0.000 1.128 184 I HN 0.410 nan 8.210 nan 0.000 0.438 185 A N 0.577 123.264 122.820 -0.220 0.000 2.322 185 A HA 0.689 5.011 4.320 0.002 0.000 0.327 185 A C -0.636 176.869 177.584 -0.131 0.000 1.134 185 A CA -0.396 51.427 52.037 -0.356 0.000 0.831 185 A CB 1.225 19.697 19.000 -0.881 0.000 1.288 185 A HN -0.100 nan 8.150 nan 0.000 0.472 186 V N 1.902 121.808 119.914 -0.014 0.000 2.465 186 V HA 0.189 4.310 4.120 0.002 0.000 0.279 186 V C -0.097 176.036 176.094 0.064 0.000 1.045 186 V CA -0.423 61.899 62.300 0.036 0.000 0.938 186 V CB 1.308 33.159 31.823 0.047 0.000 0.986 186 V HN 0.899 nan 8.190 nan 0.000 0.467 187 D N 7.048 127.472 120.400 0.039 0.000 2.346 187 D HA 0.176 4.817 4.640 0.002 0.000 0.260 187 D C -1.590 174.763 176.300 0.088 0.000 1.252 187 D CA -1.958 52.077 54.000 0.058 0.000 0.895 187 D CB 1.852 42.670 40.800 0.031 0.000 1.097 187 D HN 0.208 nan 8.370 nan 0.000 0.489 188 P HA -0.088 nan 4.420 nan 0.000 0.219 188 P C 1.184 178.620 177.300 0.227 0.000 1.146 188 P CA 0.921 64.140 63.100 0.198 0.000 0.808 188 P CB 0.232 32.054 31.700 0.204 0.000 0.779 189 R N -0.691 119.893 120.500 0.140 0.000 2.152 189 R HA -0.087 4.254 4.340 0.002 0.000 0.232 189 R C 2.146 178.464 176.300 0.031 0.000 1.117 189 R CA 1.948 58.102 56.100 0.091 0.000 0.981 189 R CB -1.076 29.250 30.300 0.043 0.000 0.870 189 R HN 0.342 nan 8.270 nan 0.000 0.451 190 T N -1.662 112.916 114.554 0.039 0.000 3.055 190 T HA 0.045 4.396 4.350 0.002 0.000 0.265 190 T C 1.709 176.413 174.700 0.007 0.000 1.111 190 T CA 0.500 62.605 62.100 0.007 0.000 1.118 190 T CB -0.020 68.853 68.868 0.009 0.000 0.909 190 T HN 0.132 nan 8.240 nan 0.000 0.501 191 L N 0.133 121.397 121.223 0.068 0.000 2.552 191 L HA 0.257 4.598 4.340 0.002 0.000 0.227 191 L C 2.974 179.882 176.870 0.064 0.000 1.146 191 L CA 0.229 55.133 54.840 0.106 0.000 0.858 191 L CB -0.472 41.691 42.059 0.173 0.000 0.969 191 L HN 0.242 nan 8.230 nan 0.000 0.451 192 R N 0.981 121.343 120.500 -0.231 0.000 2.080 192 R HA -0.208 4.133 4.340 0.002 0.000 0.236 192 R C 2.374 178.461 176.300 -0.354 0.000 1.137 192 R CA 1.695 57.323 56.100 -0.786 0.000 0.943 192 R CB -0.224 29.585 30.300 -0.818 0.000 0.846 192 R HN 0.314 nan 8.270 nan 0.000 0.431 193 A N 0.822 123.521 122.820 -0.201 0.000 1.865 193 A HA -0.158 4.163 4.320 0.002 0.000 0.217 193 A C 2.425 179.955 177.584 -0.089 0.000 1.191 193 A CA 1.985 53.938 52.037 -0.139 0.000 0.623 193 A CB -1.067 17.878 19.000 -0.091 0.000 0.826 193 A HN 0.582 nan 8.150 nan 0.000 0.444 194 A N -1.901 120.903 122.820 -0.027 0.000 1.908 194 A HA -0.193 4.128 4.320 0.002 0.000 0.218 194 A C 2.017 179.628 177.584 0.045 0.000 1.181 194 A CA 1.661 53.703 52.037 0.008 0.000 0.627 194 A CB -0.931 18.086 19.000 0.028 0.000 0.818 194 A HN 0.857 nan 8.150 nan 0.000 0.445 195 W N 0.765 122.027 121.300 -0.063 0.000 2.355 195 W HA -0.136 4.525 4.660 0.001 0.000 0.309 195 W C 2.095 178.551 176.519 -0.104 0.000 1.206 195 W CA 1.910 59.259 57.345 0.007 0.000 1.284 195 W CB -0.052 29.556 29.460 0.246 0.000 1.145 195 W HN 0.461 nan 8.180 nan 0.000 0.502 196 E N -0.177 119.979 120.200 -0.073 0.000 2.106 196 E HA -0.175 4.176 4.350 0.002 0.000 0.192 196 E C 2.294 178.549 176.600 -0.576 0.000 0.984 196 E CA 1.059 57.085 56.400 -0.624 0.000 0.806 196 E CB -0.504 28.690 29.700 -0.843 0.000 0.750 196 E HN 0.319 nan 8.360 nan 0.000 0.458 197 A N 1.598 124.249 122.820 -0.282 0.000 1.908 197 A HA -0.274 4.047 4.320 0.002 0.000 0.218 197 A C 2.104 179.636 177.584 -0.086 0.000 1.181 197 A CA 1.977 53.931 52.037 -0.138 0.000 0.627 197 A CB -0.383 18.571 19.000 -0.077 0.000 0.818 197 A HN 0.185 nan 8.150 nan 0.000 0.445 198 E N -0.365 119.756 120.200 -0.131 0.000 2.051 198 E HA -0.063 4.288 4.350 0.002 0.000 0.189 198 E C 1.785 178.358 176.600 -0.046 0.000 0.979 198 E CA 1.582 57.930 56.400 -0.086 0.000 0.803 198 E CB -0.395 29.225 29.700 -0.134 0.000 0.761 198 E HN 0.207 nan 8.360 nan 0.000 0.451 199 V N 0.489 120.245 119.914 -0.263 0.000 2.323 199 V HA -0.145 3.976 4.120 0.002 0.000 0.244 199 V C 2.104 178.399 176.094 0.336 0.000 1.041 199 V CA 1.507 63.749 62.300 -0.096 0.000 1.025 199 V CB -0.670 30.679 31.823 -0.790 0.000 0.656 199 V HN 0.218 nan 8.190 nan 0.000 0.451 200 F N 1.275 121.229 119.950 0.006 0.000 2.095 200 F HA -0.192 4.337 4.527 0.003 0.000 0.298 200 F C 2.532 178.365 175.800 0.055 0.000 1.104 200 F CA 1.182 59.218 58.000 0.061 0.000 1.232 200 F CB -1.600 37.433 39.000 0.056 0.000 0.987 200 F HN 0.135 nan 8.300 nan 0.000 0.475 201 A N 0.242 123.211 122.820 0.249 0.000 1.908 201 A HA -0.095 4.227 4.320 0.002 0.000 0.218 201 A C 2.638 180.297 177.584 0.126 0.000 1.181 201 A CA 1.992 54.117 52.037 0.147 0.000 0.627 201 A CB -1.547 17.514 19.000 0.103 0.000 0.818 201 A HN 0.409 nan 8.150 nan 0.000 0.445 202 G N -0.042 108.870 108.800 0.187 0.000 2.433 202 G HA2 -0.179 3.782 3.960 0.002 0.000 0.216 202 G HA3 -0.179 3.782 3.960 0.002 0.000 0.216 202 G C 1.543 176.458 174.900 0.025 0.000 1.186 202 G CA 1.088 46.256 45.100 0.113 0.000 0.779 202 G HN 0.472 nan 8.290 nan 0.000 0.543 203 I N 1.084 121.730 120.570 0.128 0.000 2.163 203 I HA -0.221 3.950 4.170 0.002 0.000 0.243 203 I C 2.605 178.728 176.117 0.011 0.000 1.085 203 I CA 1.116 62.459 61.300 0.072 0.000 1.347 203 I CB -0.325 37.749 38.000 0.123 0.000 1.044 203 I HN 0.076 nan 8.210 nan 0.000 0.408 204 N N 0.767 119.481 118.700 0.024 0.000 2.043 204 N HA -0.242 4.499 4.740 0.002 0.000 0.193 204 N C 1.776 177.281 175.510 -0.009 0.000 1.037 204 N CA 1.396 54.447 53.050 0.001 0.000 0.851 204 N CB -0.364 38.137 38.487 0.022 0.000 1.027 204 N HN 0.376 nan 8.380 nan 0.000 0.422 205 E N 0.031 120.228 120.200 -0.005 0.000 2.153 205 E HA -0.044 4.307 4.350 0.002 0.000 0.194 205 E C 1.238 177.814 176.600 -0.041 0.000 0.988 205 E CA 0.901 57.287 56.400 -0.022 0.000 0.811 205 E CB -0.063 29.624 29.700 -0.022 0.000 0.746 205 E HN 0.386 nan 8.360 nan 0.000 0.466 206 A N 0.507 123.295 122.820 -0.054 0.000 2.235 206 A HA -0.030 4.291 4.320 0.002 0.000 0.208 206 A C 0.767 178.325 177.584 -0.043 0.000 1.172 206 A CA 1.114 53.113 52.037 -0.063 0.000 0.786 206 A CB -0.771 18.177 19.000 -0.087 0.000 0.804 206 A HN 0.385 nan 8.150 nan 0.000 0.479 207 T N -3.171 111.362 114.554 -0.035 0.000 3.967 207 T HA -0.164 4.188 4.350 0.002 0.000 0.366 207 T C -0.190 174.490 174.700 -0.033 0.000 0.759 207 T CA 1.255 63.337 62.100 -0.031 0.000 1.971 207 T CB -2.915 65.937 68.868 -0.027 0.000 1.806 207 T HN 0.517 nan 8.240 nan 0.000 0.825 208 L N -0.368 120.833 121.223 -0.037 0.000 2.322 208 L HA 0.684 5.026 4.340 0.002 0.000 0.252 208 L C -0.148 176.683 176.870 -0.066 0.000 1.055 208 L CA -1.521 53.294 54.840 -0.042 0.000 0.849 208 L CB 1.477 43.517 42.059 -0.030 0.000 1.446 208 L HN 0.127 nan 8.230 nan 0.000 0.416 209 N N 0.550 119.198 118.700 -0.088 0.000 2.425 209 N HA 0.257 4.999 4.740 0.002 0.000 0.268 209 N C -0.785 174.590 175.510 -0.225 0.000 0.991 209 N CA -0.406 52.559 53.050 -0.141 0.000 0.931 209 N CB 2.188 40.597 38.487 -0.129 0.000 1.130 209 N HN 0.163 nan 8.380 nan 0.000 0.493 210 V N 4.620 124.348 119.914 -0.311 0.000 2.452 210 V HA 0.017 4.138 4.120 0.002 0.000 0.286 210 V C -1.551 174.187 176.094 -0.593 0.000 0.995 210 V CA -0.686 61.285 62.300 -0.548 0.000 1.116 210 V CB -0.474 30.919 31.823 -0.716 0.000 0.954 210 V HN 0.490 nan 8.190 nan 0.000 0.473 211 P HA 0.425 nan 4.420 nan 0.000 0.271 211 P C -0.269 176.676 177.300 -0.592 0.000 1.238 211 P CA 0.270 62.970 63.100 -0.666 0.000 0.794 211 P CB 0.323 31.490 31.700 -0.889 0.000 0.959 212 Q N -1.255 118.358 119.800 -0.312 0.000 2.643 212 Q HA 0.558 4.899 4.340 0.002 0.000 0.225 212 Q C -0.477 175.479 176.000 -0.073 0.000 0.786 212 Q CA -0.137 55.587 55.803 -0.133 0.000 0.953 212 Q CB 0.040 28.706 28.738 -0.121 0.000 1.517 212 Q HN 0.589 nan 8.270 nan 0.000 0.457 213 E N -0.645 119.538 120.200 -0.028 0.000 2.903 213 E HA 0.552 4.904 4.350 0.002 0.000 0.300 213 E C 0.455 176.995 176.600 -0.100 0.000 1.063 213 E CA 1.236 57.690 56.400 0.091 0.000 1.040 213 E CB -0.889 28.949 29.700 0.230 0.000 1.244 213 E HN 2.072 nan 8.360 nan 0.000 0.400 214 Q N 0.067 119.763 119.800 -0.174 0.000 1.446 214 Q HA 0.723 5.064 4.340 0.002 0.000 0.844 214 Q C 1.561 177.225 176.000 -0.559 0.000 0.926 214 Q CA 0.931 56.569 55.803 -0.274 0.000 0.904 214 Q CB -0.691 27.944 28.738 -0.172 0.000 2.058 214 Q HN 2.145 nan 8.270 nan 0.000 0.257 215 A N -1.276 121.305 122.820 -0.398 0.000 2.371 215 A HA 0.597 4.918 4.320 0.002 0.000 0.257 215 A C -1.009 176.318 177.584 -0.427 0.000 1.089 215 A CA -0.191 51.640 52.037 -0.343 0.000 0.794 215 A CB 0.221 19.122 19.000 -0.166 0.000 1.029 215 A HN 0.637 nan 8.150 nan 0.000 0.488 216 Y N 0.822 121.080 120.300 -0.069 0.000 2.409 216 Y HA 0.485 5.037 4.550 0.003 0.000 0.343 216 Y C 0.434 176.263 175.900 -0.119 0.000 0.973 216 Y CA -0.799 57.231 58.100 -0.117 0.000 1.064 216 Y CB 1.631 40.032 38.460 -0.097 0.000 1.207 216 Y HN 0.546 nan 8.280 nan 0.000 0.452 217 R N 2.162 122.675 120.500 0.022 0.000 2.229 217 R HA 0.445 4.786 4.340 0.002 0.000 0.332 217 R C 0.001 176.333 176.300 0.053 0.000 0.989 217 R CA -0.289 55.826 56.100 0.025 0.000 0.842 217 R CB 1.090 31.401 30.300 0.018 0.000 1.119 217 R HN 0.882 nan 8.270 nan 0.000 0.456 218 T N -2.317 112.248 114.554 0.017 0.000 2.807 218 T HA 0.718 5.069 4.350 0.002 0.000 0.277 218 T C 0.876 175.550 174.700 -0.043 0.000 1.006 218 T CA 0.063 62.144 62.100 -0.032 0.000 1.006 218 T CB 2.338 71.165 68.868 -0.068 0.000 1.274 218 T HN 0.574 nan 8.240 nan 0.000 0.569 219 G N -1.093 107.654 108.800 -0.089 0.000 2.480 219 G HA2 -0.058 3.903 3.960 0.002 0.000 0.193 219 G HA3 -0.058 3.903 3.960 0.002 0.000 0.193 219 G C 1.229 176.002 174.900 -0.212 0.000 1.004 219 G CA 0.313 45.341 45.100 -0.120 0.000 0.696 219 G HN 1.336 nan 8.290 nan 0.000 0.478 220 G N 0.995 109.653 108.800 -0.237 0.000 2.476 220 G HA2 -0.208 3.753 3.960 0.002 0.000 0.218 220 G HA3 -0.208 3.753 3.960 0.002 0.000 0.218 220 G C 1.549 176.317 174.900 -0.220 0.000 1.164 220 G CA 1.716 46.618 45.100 -0.330 0.000 0.768 220 G HN 0.576 nan 8.290 nan 0.000 0.560 221 K N 0.079 120.392 120.400 -0.145 0.000 2.360 221 K HA 0.005 4.326 4.320 0.002 0.000 0.201 221 K C 2.128 178.685 176.600 -0.072 0.000 1.046 221 K CA 0.900 57.132 56.287 -0.093 0.000 0.945 221 K CB 0.032 32.478 32.500 -0.091 0.000 0.750 221 K HN 0.210 nan 8.250 nan 0.000 0.464 222 K N -0.839 119.503 120.400 -0.097 0.000 2.404 222 K HA 0.090 4.411 4.320 0.002 0.000 0.194 222 K C 0.689 177.251 176.600 -0.063 0.000 1.023 222 K CA 0.473 56.719 56.287 -0.068 0.000 1.094 222 K CB 1.002 33.462 32.500 -0.066 0.000 0.841 222 K HN 0.253 nan 8.250 nan 0.000 0.523 223 G N 1.136 109.875 108.800 -0.101 0.000 2.131 223 G HA2 -0.223 3.738 3.960 0.002 0.000 0.223 223 G HA3 -0.223 3.738 3.960 0.002 0.000 0.223 223 G C -0.296 174.531 174.900 -0.122 0.000 0.990 223 G CA -0.371 44.715 45.100 -0.024 0.000 0.671 223 G HN 0.134 nan 8.290 nan 0.000 0.521 224 L N 1.616 122.637 121.223 -0.337 0.000 2.296 224 L HA 0.684 5.025 4.340 0.002 0.000 0.286 224 L C 0.378 176.970 176.870 -0.463 0.000 1.023 224 L CA -1.086 53.605 54.840 -0.248 0.000 0.812 224 L CB 1.221 43.201 42.059 -0.133 0.000 1.223 224 L HN 0.121 nan 8.230 nan 0.000 0.421 225 H N 0.291 119.359 119.070 -0.003 0.000 2.864 225 H HA 0.448 5.005 4.556 0.002 0.000 0.354 225 H C -0.226 175.097 175.328 -0.009 0.000 1.208 225 H CA -0.596 55.444 56.048 -0.013 0.000 1.191 225 H CB 2.267 32.012 29.762 -0.028 0.000 1.889 225 H HN 0.628 nan 8.280 nan 0.000 0.574 226 T N -1.609 113.021 114.554 0.128 0.000 2.771 226 T HA 0.032 4.383 4.350 0.002 0.000 0.290 226 T C 1.006 175.691 174.700 -0.026 0.000 1.005 226 T CA -0.539 61.599 62.100 0.063 0.000 0.944 226 T CB 0.517 69.457 68.868 0.119 0.000 1.147 226 T HN 0.523 nan 8.240 nan 0.000 0.534 227 E N -0.306 119.788 120.200 -0.177 0.000 2.331 227 E HA -0.157 4.194 4.350 0.002 0.000 0.199 227 E C 1.790 178.210 176.600 -0.300 0.000 1.008 227 E CA 1.351 57.577 56.400 -0.290 0.000 0.843 227 E CB -0.350 29.085 29.700 -0.443 0.000 0.761 227 E HN 0.618 nan 8.360 nan 0.000 0.507 228 H N -0.779 118.271 119.070 -0.034 0.000 2.486 228 H HA 0.112 4.669 4.556 0.001 0.000 0.287 228 H C 1.953 177.218 175.328 -0.104 0.000 1.010 228 H CA 0.536 56.546 56.048 -0.064 0.000 1.324 228 H CB -0.028 29.694 29.762 -0.068 0.000 1.446 228 H HN 0.136 nan 8.280 nan 0.000 0.537 229 L N 1.128 122.331 121.223 -0.033 0.000 2.027 229 L HA 0.006 4.347 4.340 0.002 0.000 0.206 229 L C 2.473 179.222 176.870 -0.202 0.000 1.074 229 L CA 1.803 56.535 54.840 -0.180 0.000 0.745 229 L CB -1.027 40.820 42.059 -0.353 0.000 0.898 229 L HN 0.234 nan 8.230 nan 0.000 0.433 230 G N 0.011 108.720 108.800 -0.152 0.000 2.631 230 G HA2 -0.304 3.657 3.960 0.002 0.000 0.219 230 G HA3 -0.304 3.657 3.960 0.002 0.000 0.219 230 G C -0.527 174.308 174.900 -0.108 0.000 1.214 230 G CA 1.212 46.236 45.100 -0.126 0.000 0.785 230 G HN 0.389 nan 8.290 nan 0.000 0.596 231 P HA -0.072 nan 4.420 nan 0.000 0.218 231 P C 2.179 179.441 177.300 -0.064 0.000 1.148 231 P CA 1.144 64.211 63.100 -0.056 0.000 0.822 231 P CB -0.098 31.583 31.700 -0.032 0.000 0.784 232 M N -1.474 118.074 119.600 -0.088 0.000 2.067 232 M HA -0.139 4.343 4.480 0.002 0.000 0.260 232 M C 2.085 178.314 176.300 -0.119 0.000 1.069 232 M CA 1.875 57.114 55.300 -0.101 0.000 1.117 232 M CB -0.935 31.584 32.600 -0.135 0.000 1.334 232 M HN -0.074 nan 8.290 nan 0.000 0.407 233 L N -0.449 120.661 121.223 -0.189 0.000 2.083 233 L HA -0.168 4.173 4.340 0.002 0.000 0.209 233 L C 2.799 179.625 176.870 -0.074 0.000 1.083 233 L CA 1.015 55.739 54.840 -0.192 0.000 0.752 233 L CB -1.023 40.846 42.059 -0.315 0.000 0.899 233 L HN 0.306 nan 8.230 nan 0.000 0.433 234 A N 0.198 122.980 122.820 -0.065 0.000 1.873 234 A HA -0.295 4.026 4.320 0.002 0.000 0.218 234 A C 2.258 179.838 177.584 -0.007 0.000 1.193 234 A CA 2.201 54.221 52.037 -0.028 0.000 0.629 234 A CB -0.581 18.399 19.000 -0.032 0.000 0.826 234 A HN 0.453 nan 8.150 nan 0.000 0.447 235 E N -1.341 118.851 120.200 -0.014 0.000 2.208 235 E HA -0.081 4.270 4.350 0.002 0.000 0.193 235 E C 1.947 178.564 176.600 0.028 0.000 0.988 235 E CA 0.760 57.160 56.400 0.001 0.000 0.828 235 E CB -0.120 29.575 29.700 -0.008 0.000 0.763 235 E HN 0.681 nan 8.360 nan 0.000 0.478 236 M N 0.234 119.858 119.600 0.039 0.000 2.073 236 M HA -0.213 4.268 4.480 0.002 0.000 0.259 236 M C 2.696 179.103 176.300 0.178 0.000 1.079 236 M CA 2.281 57.649 55.300 0.113 0.000 1.131 236 M CB -0.442 32.211 32.600 0.088 0.000 1.316 236 M HN 0.175 nan 8.290 nan 0.000 0.415 237 Q N -0.506 119.394 119.800 0.168 0.000 2.250 237 Q HA -0.237 4.104 4.340 0.002 0.000 0.215 237 Q C 1.317 177.366 176.000 0.081 0.000 1.002 237 Q CA 2.529 58.444 55.803 0.186 0.000 0.910 237 Q CB -2.696 26.110 28.738 0.112 0.000 0.939 237 Q HN 0.769 nan 8.270 nan 0.000 0.416 238 Y N 0.000 120.324 120.300 0.041 0.000 2.660 238 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 238 Y CA 0.000 58.098 58.100 -0.003 0.000 1.940 238 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 238 Y HN 0.000 nan 8.280 nan 0.000 0.758