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 3h3b_1_A DATA FIRST_RESID 0 DATA SEQUENCE STQVcTGTDM KLRLPASPET HLDMLRHLYQ GcQVVQGNLE LTYLPTNASL DATA SEQUENCE SFLQDIQEVQ GYVLIAHNQV RQVPLQRLRI VRGTQLFEDN YALAVLDNGD DATA SEQUENCE PLNNTTPVTG ASPGGLRELQ LRSLTEILKG GVLIQRNPQL cYQDTILWKD DATA SEQUENCE IFHKNNQLAL TLIDTNRSRA cHPcSPMcKG SRcWGESSED cQS 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.602 174.600 0.004 0.000 1.055 0 S CA 0.000 58.202 58.200 0.004 0.000 1.107 0 S CB 0.000 63.202 63.200 0.004 0.000 0.593 1 T N 1.552 116.109 114.554 0.005 0.000 2.916 1 T HA 0.624 4.972 4.350 -0.003 0.000 0.292 1 T C -0.880 173.826 174.700 0.009 0.000 1.055 1 T CA -0.560 61.544 62.100 0.007 0.000 1.009 1 T CB 1.800 70.673 68.868 0.008 0.000 1.118 1 T HN 0.126 nan 8.240 nan 0.000 0.497 2 Q N 1.375 121.181 119.800 0.011 0.000 2.295 2 Q HA 0.493 4.831 4.340 -0.003 0.000 0.259 2 Q C -1.127 174.886 176.000 0.021 0.000 0.976 2 Q CA -0.198 55.614 55.803 0.014 0.000 0.923 2 Q CB 0.379 29.126 28.738 0.016 0.000 1.185 2 Q HN 0.550 nan 8.270 nan 0.000 0.410 3 V N 4.841 124.765 119.914 0.017 0.000 2.612 3 V HA 0.701 4.819 4.120 -0.003 0.000 0.301 3 V C -0.289 175.818 176.094 0.021 0.000 1.046 3 V CA -0.309 62.004 62.300 0.021 0.000 0.946 3 V CB 1.353 33.184 31.823 0.013 0.000 1.003 3 V HN 1.102 nan 8.190 nan 0.000 0.459 4 c N 1.797 120.416 118.600 0.032 0.000 3.239 4 c HA 0.844 5.412 4.570 -0.003 0.000 0.317 4 c C 0.187 174.288 174.090 0.020 0.000 1.310 4 c CA -0.292 56.046 56.329 0.015 0.000 1.371 4 c CB 0.969 43.492 42.510 0.022 0.000 1.714 4 c HN 0.981 nan 8.230 nan 0.000 0.473 5 T N 0.323 114.865 114.554 -0.020 0.000 2.788 5 T HA 0.705 5.053 4.350 -0.003 0.000 0.280 5 T C 0.569 175.269 174.700 0.001 0.000 0.984 5 T CA 0.512 62.605 62.100 -0.012 0.000 0.972 5 T CB 0.949 69.799 68.868 -0.030 0.000 1.039 5 T HN 1.747 nan 8.240 nan 0.000 0.530 6 G N -0.242 108.573 108.800 0.025 0.000 2.890 6 G HA2 0.682 4.640 3.960 -0.003 0.000 0.189 6 G HA3 0.682 4.640 3.960 -0.003 0.000 0.189 6 G C -0.257 174.659 174.900 0.026 0.000 1.342 6 G CA -0.280 44.865 45.100 0.076 0.000 1.026 6 G HN 1.172 nan 8.290 nan 0.000 0.579 7 T N -3.124 111.462 114.554 0.053 0.000 2.887 7 T HA 0.626 4.974 4.350 -0.003 0.000 0.292 7 T C -1.221 173.517 174.700 0.064 0.000 1.087 7 T CA -0.719 61.415 62.100 0.057 0.000 1.009 7 T CB 2.606 71.532 68.868 0.096 0.000 1.203 7 T HN 0.230 nan 8.240 nan 0.000 0.518 8 D N 0.581 121.043 120.400 0.102 0.000 2.837 8 D HA 0.152 4.790 4.640 -0.003 0.000 0.340 8 D C 1.357 177.762 176.300 0.174 0.000 1.451 8 D CA -0.012 54.076 54.000 0.147 0.000 0.798 8 D CB 0.523 41.391 40.800 0.114 0.000 1.169 8 D HN 0.738 nan 8.370 nan 0.000 0.449 9 M N -1.357 118.357 119.600 0.190 0.000 2.447 9 M HA 0.119 4.597 4.480 -0.003 0.000 0.264 9 M C 0.854 177.297 176.300 0.238 0.000 1.095 9 M CA 0.542 55.958 55.300 0.193 0.000 1.125 9 M CB 0.152 32.874 32.600 0.204 0.000 1.389 9 M HN -0.268 nan 8.290 nan 0.000 0.459 10 K N 0.673 121.258 120.400 0.308 0.000 1.867 10 K HA -0.236 4.082 4.320 -0.003 0.000 0.140 10 K C 0.644 177.437 176.600 0.322 0.000 1.408 10 K CA 1.943 58.461 56.287 0.385 0.000 0.461 10 K CB -1.622 31.119 32.500 0.401 0.000 0.594 10 K HN 0.420 nan 8.250 nan 0.000 0.888 11 L N 1.730 123.147 121.223 0.324 0.000 2.645 11 L HA 0.070 4.409 4.340 -0.003 0.000 0.234 11 L C 1.170 178.252 176.870 0.353 0.000 1.165 11 L CA -0.066 54.968 54.840 0.323 0.000 0.944 11 L CB -0.484 41.761 42.059 0.309 0.000 1.149 11 L HN 0.288 nan 8.230 nan 0.000 0.446 12 R N 1.127 121.790 120.500 0.273 0.000 2.438 12 R HA 0.259 4.597 4.340 -0.003 0.000 0.287 12 R C -0.631 175.698 176.300 0.048 0.000 1.077 12 R CA -0.618 55.573 56.100 0.151 0.000 1.034 12 R CB 0.684 31.049 30.300 0.108 0.000 0.993 12 R HN 0.014 nan 8.270 nan 0.000 0.459 13 L N 6.647 127.766 121.223 -0.173 0.000 2.410 13 L HA 0.266 4.604 4.340 -0.003 0.000 0.273 13 L C -1.749 174.916 176.870 -0.342 0.000 1.144 13 L CA -1.327 53.196 54.840 -0.529 0.000 0.863 13 L CB 0.575 42.342 42.059 -0.487 0.000 1.140 13 L HN 0.676 nan 8.230 nan 0.000 0.463 14 P HA 0.193 nan 4.420 nan 0.000 0.274 14 P C 0.203 177.403 177.300 -0.167 0.000 1.246 14 P CA -0.432 62.517 63.100 -0.252 0.000 0.795 14 P CB 0.822 32.260 31.700 -0.436 0.000 1.006 15 A N 1.098 123.873 122.820 -0.075 0.000 1.858 15 A HA 0.021 4.339 4.320 -0.003 0.000 0.216 15 A C 0.899 178.451 177.584 -0.054 0.000 1.190 15 A CA 2.030 54.035 52.037 -0.054 0.000 0.617 15 A CB -0.966 18.020 19.000 -0.022 0.000 0.827 15 A HN 0.694 nan 8.150 nan 0.000 0.443 16 S N -3.639 112.042 115.700 -0.031 0.000 2.550 16 S HA 0.553 5.021 4.470 -0.003 0.000 0.270 16 S C -2.733 171.880 174.600 0.021 0.000 1.145 16 S CA -0.916 57.274 58.200 -0.018 0.000 0.852 16 S CB 1.548 64.745 63.200 -0.005 0.000 1.119 16 S HN -0.054 nan 8.310 nan 0.000 0.465 17 P HA 0.017 nan 4.420 nan 0.000 0.222 17 P C 0.825 178.188 177.300 0.105 0.000 1.147 17 P CA 1.021 64.173 63.100 0.087 0.000 0.790 17 P CB 0.071 31.810 31.700 0.065 0.000 0.780 18 E N -0.690 119.547 120.200 0.061 0.000 2.047 18 E HA -0.125 4.223 4.350 -0.003 0.000 0.191 18 E C 1.987 178.608 176.600 0.036 0.000 0.987 18 E CA 1.957 58.383 56.400 0.044 0.000 0.799 18 E CB -0.878 28.835 29.700 0.022 0.000 0.752 18 E HN 0.356 nan 8.360 nan 0.000 0.449 19 T N -1.575 113.002 114.554 0.037 0.000 2.985 19 T HA -0.131 4.217 4.350 -0.003 0.000 0.266 19 T C 1.788 176.518 174.700 0.049 0.000 1.076 19 T CA 1.254 63.364 62.100 0.017 0.000 1.135 19 T CB -0.284 68.589 68.868 0.008 0.000 0.890 19 T HN 0.150 nan 8.240 nan 0.000 0.480 20 H N 1.122 120.193 119.070 0.003 0.000 2.293 20 H HA 0.121 4.675 4.556 -0.003 0.000 0.300 20 H C 1.987 177.341 175.328 0.043 0.000 1.082 20 H CA 1.576 57.643 56.048 0.031 0.000 1.308 20 H CB -0.604 29.194 29.762 0.059 0.000 1.375 20 H HN 0.263 nan 8.280 nan 0.000 0.495 21 L N 0.435 121.684 121.223 0.042 0.000 2.093 21 L HA -0.079 4.259 4.340 -0.003 0.000 0.208 21 L C 1.380 178.204 176.870 -0.077 0.000 1.085 21 L CA 1.786 56.629 54.840 0.006 0.000 0.755 21 L CB -0.567 41.561 42.059 0.115 0.000 0.904 21 L HN 0.252 nan 8.230 nan 0.000 0.435 22 D N -0.915 119.451 120.400 -0.057 0.000 2.144 22 D HA -0.211 4.427 4.640 -0.003 0.000 0.199 22 D C 2.147 178.359 176.300 -0.146 0.000 0.984 22 D CA 1.299 55.247 54.000 -0.086 0.000 0.834 22 D CB -0.214 40.534 40.800 -0.087 0.000 0.955 22 D HN 0.315 nan 8.370 nan 0.000 0.465 23 M N 0.259 119.763 119.600 -0.160 0.000 2.099 23 M HA -0.092 4.386 4.480 -0.003 0.000 0.262 23 M C 1.922 178.095 176.300 -0.212 0.000 1.067 23 M CA 1.142 56.339 55.300 -0.172 0.000 1.124 23 M CB -0.423 32.098 32.600 -0.132 0.000 1.353 23 M HN 0.018 nan 8.290 nan 0.000 0.410 24 L N -0.412 120.663 121.223 -0.248 0.000 2.046 24 L HA -0.214 4.124 4.340 -0.003 0.000 0.208 24 L C 2.780 179.333 176.870 -0.528 0.000 1.077 24 L CA 1.359 56.056 54.840 -0.237 0.000 0.747 24 L CB -0.761 41.270 42.059 -0.046 0.000 0.896 24 L HN 0.373 nan 8.230 nan 0.000 0.432 25 R N -0.629 119.363 120.500 -0.846 0.000 2.073 25 R HA -0.200 4.138 4.340 -0.003 0.000 0.234 25 R C 2.334 178.338 176.300 -0.492 0.000 1.134 25 R CA 1.645 57.017 56.100 -1.214 0.000 0.952 25 R CB -0.199 29.662 30.300 -0.732 0.000 0.850 25 R HN 0.331 nan 8.270 nan 0.000 0.433 26 H N -0.283 118.563 119.070 -0.372 0.000 2.421 26 H HA -0.101 4.453 4.556 -0.003 0.000 0.298 26 H C 1.623 176.809 175.328 -0.237 0.000 1.087 26 H CA 1.555 57.462 56.048 -0.236 0.000 1.330 26 H CB 0.058 29.712 29.762 -0.179 0.000 1.388 26 H HN 0.133 nan 8.280 nan 0.000 0.526 27 L N -0.968 120.118 121.223 -0.229 0.000 2.068 27 L HA -0.106 4.232 4.340 -0.003 0.000 0.204 27 L C 1.287 177.949 176.870 -0.345 0.000 1.076 27 L CA 1.590 56.204 54.840 -0.376 0.000 0.753 27 L CB -0.304 41.361 42.059 -0.657 0.000 0.910 27 L HN 0.267 nan 8.230 nan 0.000 0.439 28 Y N -1.528 118.746 120.300 -0.044 0.000 2.497 28 Y HA 0.151 4.699 4.550 -0.003 0.000 0.265 28 Y C 1.074 177.034 175.900 0.100 0.000 1.111 28 Y CA -0.355 57.785 58.100 0.068 0.000 1.288 28 Y CB 0.103 38.687 38.460 0.207 0.000 1.082 28 Y HN 0.171 nan 8.280 nan 0.000 0.536 29 Q N 0.668 120.561 119.800 0.156 0.000 2.255 29 Q HA 0.191 4.529 4.340 -0.003 0.000 0.280 29 Q C 1.075 177.118 176.000 0.071 0.000 1.068 29 Q CA 1.107 56.992 55.803 0.137 0.000 0.911 29 Q CB 0.357 29.114 28.738 0.031 0.000 1.157 29 Q HN 0.668 nan 8.270 nan 0.000 0.380 30 G N 2.571 111.420 108.800 0.081 0.000 2.284 30 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.247 30 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.247 30 G C 0.275 175.207 174.900 0.053 0.000 1.012 30 G CA -0.028 45.099 45.100 0.045 0.000 0.618 30 G HN 0.789 nan 8.290 nan 0.000 0.521 31 c N 1.526 120.179 118.600 0.088 0.000 2.648 31 c HA 0.611 5.179 4.570 -0.003 0.000 0.419 31 c C 1.855 175.989 174.090 0.074 0.000 1.352 31 c CA 1.087 57.473 56.329 0.094 0.000 1.816 31 c CB 0.447 43.057 42.510 0.167 0.000 2.598 31 c HN 0.625 nan 8.230 nan 0.000 0.598 32 Q N 2.875 122.704 119.800 0.048 0.000 2.423 32 Q HA 0.231 4.569 4.340 -0.003 0.000 0.231 32 Q C -0.325 175.688 176.000 0.023 0.000 0.894 32 Q CA 0.498 56.316 55.803 0.025 0.000 0.938 32 Q CB 0.536 29.282 28.738 0.014 0.000 1.079 32 Q HN 0.641 nan 8.270 nan 0.000 0.552 33 V N 1.874 121.808 119.914 0.034 0.000 2.376 33 V HA 0.237 4.355 4.120 -0.003 0.000 0.287 33 V C -0.772 175.353 176.094 0.052 0.000 1.015 33 V CA -0.771 61.548 62.300 0.031 0.000 0.834 33 V CB 1.818 33.654 31.823 0.022 0.000 1.001 33 V HN 0.038 nan 8.190 nan 0.000 0.428 34 V N 6.472 126.421 119.914 0.059 0.000 2.368 34 V HA 0.340 4.458 4.120 -0.003 0.000 0.266 34 V C 0.458 176.582 176.094 0.050 0.000 1.045 34 V CA 0.011 62.367 62.300 0.094 0.000 0.899 34 V CB 1.176 33.095 31.823 0.160 0.000 1.006 34 V HN 0.973 nan 8.190 nan 0.000 0.470 35 Q N 6.328 126.153 119.800 0.042 0.000 2.844 35 Q HA 0.572 4.910 4.340 -0.003 0.000 0.235 35 Q C 0.564 176.572 176.000 0.014 0.000 1.336 35 Q CA 0.435 56.251 55.803 0.022 0.000 1.026 35 Q CB 0.726 29.474 28.738 0.017 0.000 1.513 35 Q HN 1.153 nan 8.270 nan 0.000 0.577 36 G N 1.599 110.399 108.800 -0.000 0.000 2.288 36 G HA2 -0.110 3.848 3.960 -0.003 0.000 0.227 36 G HA3 -0.110 3.848 3.960 -0.003 0.000 0.227 36 G C -1.495 173.347 174.900 -0.097 0.000 1.339 36 G CA -1.030 44.050 45.100 -0.033 0.000 1.057 36 G HN 0.397 nan 8.290 nan 0.000 0.470 37 N N 0.592 119.182 118.700 -0.184 0.000 2.419 37 N HA 0.482 5.220 4.740 -0.003 0.000 0.277 37 N C -0.819 174.590 175.510 -0.169 0.000 1.006 37 N CA -0.410 52.400 53.050 -0.401 0.000 0.923 37 N CB 2.332 40.246 38.487 -0.955 0.000 1.140 37 N HN 0.580 nan 8.380 nan 0.000 0.488 38 L N 2.118 123.251 121.223 -0.150 0.000 2.295 38 L HA 0.241 4.579 4.340 -0.003 0.000 0.288 38 L C -0.233 176.607 176.870 -0.049 0.000 1.079 38 L CA 0.090 54.871 54.840 -0.098 0.000 0.830 38 L CB -0.144 41.790 42.059 -0.208 0.000 1.200 38 L HN 0.402 nan 8.230 nan 0.000 0.438 39 E N 6.416 126.650 120.200 0.057 0.000 2.155 39 E HA 0.425 4.773 4.350 -0.003 0.000 0.264 39 E C -1.204 175.472 176.600 0.128 0.000 0.886 39 E CA -0.418 56.042 56.400 0.101 0.000 0.752 39 E CB 1.630 31.429 29.700 0.165 0.000 1.133 39 E HN 0.551 nan 8.360 nan 0.000 0.414 40 L N 3.457 124.727 121.223 0.078 0.000 2.353 40 L HA 0.392 4.730 4.340 -0.003 0.000 0.270 40 L C -0.274 176.660 176.870 0.107 0.000 1.003 40 L CA -0.534 54.367 54.840 0.103 0.000 0.862 40 L CB 1.198 43.276 42.059 0.031 0.000 1.221 40 L HN 0.536 nan 8.230 nan 0.000 0.430 41 T N -2.459 112.235 114.554 0.234 0.000 2.906 41 T HA 0.520 4.868 4.350 -0.003 0.000 0.295 41 T C 0.084 174.956 174.700 0.286 0.000 1.061 41 T CA -0.575 61.608 62.100 0.138 0.000 1.000 41 T CB 1.160 70.097 68.868 0.114 0.000 1.103 41 T HN 0.486 nan 8.240 nan 0.000 0.486 42 Y N -0.656 119.737 120.300 0.154 0.000 4.079 42 Y HA -0.189 4.359 4.550 -0.004 0.000 0.223 42 Y C 0.300 176.276 175.900 0.127 0.000 1.155 42 Y CA -0.162 57.990 58.100 0.087 0.000 1.805 42 Y CB -2.149 36.273 38.460 -0.063 0.000 1.571 42 Y HN 0.603 nan 8.280 nan 0.000 0.654 43 L N 3.295 124.666 121.223 0.246 0.000 2.367 43 L HA 0.282 4.620 4.340 -0.003 0.000 0.275 43 L C -1.543 175.418 176.870 0.152 0.000 1.129 43 L CA -1.902 53.069 54.840 0.217 0.000 0.839 43 L CB 0.500 42.666 42.059 0.177 0.000 1.133 43 L HN -0.157 nan 8.230 nan 0.000 0.453 44 P HA 0.089 nan 4.420 nan 0.000 0.274 44 P C 0.447 177.795 177.300 0.080 0.000 1.256 44 P CA -0.405 62.757 63.100 0.103 0.000 0.795 44 P CB 0.648 32.406 31.700 0.096 0.000 1.038 45 T N -0.121 114.472 114.554 0.065 0.000 2.635 45 T HA -0.127 4.221 4.350 -0.003 0.000 0.267 45 T C 1.156 175.884 174.700 0.046 0.000 1.040 45 T CA 1.675 63.806 62.100 0.051 0.000 1.156 45 T CB -0.686 68.208 68.868 0.044 0.000 0.863 45 T HN 0.502 nan 8.240 nan 0.000 0.430 46 N N 1.370 120.099 118.700 0.049 0.000 2.327 46 N HA 0.364 5.102 4.740 -0.003 0.000 0.231 46 N C -0.219 175.324 175.510 0.054 0.000 1.130 46 N CA -0.111 52.965 53.050 0.044 0.000 0.845 46 N CB 0.198 38.709 38.487 0.040 0.000 1.073 46 N HN 0.350 nan 8.380 nan 0.000 0.496 47 A N 0.675 123.535 122.820 0.065 0.000 2.454 47 A HA 0.167 4.485 4.320 -0.003 0.000 0.260 47 A C 0.674 178.298 177.584 0.066 0.000 1.106 47 A CA -0.111 51.978 52.037 0.087 0.000 0.780 47 A CB 0.227 19.295 19.000 0.114 0.000 1.044 47 A HN 0.135 nan 8.150 nan 0.000 0.498 48 S N 1.975 117.727 115.700 0.087 0.000 2.448 48 S HA 0.352 4.820 4.470 -0.003 0.000 0.279 48 S C 0.163 174.774 174.600 0.018 0.000 1.195 48 S CA -0.460 57.773 58.200 0.054 0.000 1.051 48 S CB -0.158 63.089 63.200 0.080 0.000 0.948 48 S HN 0.545 nan 8.310 nan 0.000 0.493 49 L N 5.328 126.443 121.223 -0.180 0.000 2.965 49 L HA 0.279 4.617 4.340 -0.003 0.000 0.254 49 L C 1.923 178.403 176.870 -0.650 0.000 1.220 49 L CA 0.373 54.858 54.840 -0.593 0.000 1.023 49 L CB -0.041 41.776 42.059 -0.405 0.000 1.355 49 L HN 0.824 nan 8.230 nan 0.000 0.545 50 S N -0.814 114.695 115.700 -0.319 0.000 2.474 50 S HA -0.194 4.274 4.470 -0.003 0.000 0.235 50 S C 1.803 176.324 174.600 -0.131 0.000 0.997 50 S CA 0.733 58.827 58.200 -0.176 0.000 0.949 50 S CB -0.842 62.328 63.200 -0.049 0.000 0.766 50 S HN 0.486 nan 8.310 nan 0.000 0.517 51 F N 1.127 121.082 119.950 0.009 0.000 2.546 51 F HA 0.337 4.862 4.527 -0.004 0.000 0.298 51 F C 1.378 177.191 175.800 0.022 0.000 1.120 51 F CA -0.030 57.982 58.000 0.019 0.000 1.456 51 F CB -0.774 38.249 39.000 0.039 0.000 1.088 51 F HN 0.117 nan 8.300 nan 0.000 0.572 52 L N 1.141 122.209 121.223 -0.258 0.000 2.558 52 L HA 0.002 4.340 4.340 -0.003 0.000 0.225 52 L C 2.595 179.401 176.870 -0.108 0.000 1.128 52 L CA 0.361 55.104 54.840 -0.161 0.000 0.868 52 L CB -0.708 41.155 42.059 -0.327 0.000 1.006 52 L HN 0.332 nan 8.230 nan 0.000 0.454 53 Q N -0.341 119.405 119.800 -0.090 0.000 2.291 53 Q HA -0.206 4.132 4.340 -0.003 0.000 0.206 53 Q C 0.658 176.628 176.000 -0.050 0.000 0.976 53 Q CA 1.508 57.265 55.803 -0.076 0.000 0.875 53 Q CB -0.175 28.526 28.738 -0.062 0.000 0.927 53 Q HN 0.476 nan 8.270 nan 0.000 0.450 54 D N 0.811 121.199 120.400 -0.020 0.000 2.354 54 D HA 0.171 4.809 4.640 -0.003 0.000 0.209 54 D C 0.275 176.567 176.300 -0.014 0.000 1.015 54 D CA 0.028 54.023 54.000 -0.009 0.000 0.867 54 D CB 0.338 41.147 40.800 0.015 0.000 0.933 54 D HN 0.291 nan 8.370 nan 0.000 0.520 55 I N 1.718 122.271 120.570 -0.028 0.000 2.664 55 I HA -0.093 4.075 4.170 -0.003 0.000 0.284 55 I C 1.445 177.531 176.117 -0.052 0.000 1.154 55 I CA 0.523 61.800 61.300 -0.038 0.000 1.402 55 I CB 0.692 38.642 38.000 -0.083 0.000 1.395 55 I HN -0.195 nan 8.210 nan 0.000 0.545 56 Q N 4.585 124.365 119.800 -0.033 0.000 2.402 56 Q HA 0.105 4.443 4.340 -0.003 0.000 0.231 56 Q C -0.231 175.752 176.000 -0.029 0.000 0.888 56 Q CA 0.229 56.012 55.803 -0.034 0.000 0.938 56 Q CB 0.741 29.467 28.738 -0.020 0.000 1.086 56 Q HN 0.781 nan 8.270 nan 0.000 0.543 57 E N -1.014 119.174 120.200 -0.020 0.000 2.366 57 E HA 0.549 4.897 4.350 -0.003 0.000 0.278 57 E C -1.343 175.251 176.600 -0.011 0.000 0.923 57 E CA -0.949 55.443 56.400 -0.012 0.000 0.761 57 E CB 2.067 31.768 29.700 0.002 0.000 1.231 57 E HN -0.193 nan 8.360 nan 0.000 0.443 58 V N 2.849 122.758 119.914 -0.008 0.000 2.487 58 V HA 0.164 4.282 4.120 -0.003 0.000 0.298 58 V C 0.569 176.669 176.094 0.009 0.000 1.028 58 V CA -0.516 61.779 62.300 -0.009 0.000 0.860 58 V CB 1.263 33.070 31.823 -0.027 0.000 0.991 58 V HN 0.830 nan 8.190 nan 0.000 0.427 59 Q N 2.593 122.398 119.800 0.008 0.000 2.212 59 Q HA 0.094 4.432 4.340 -0.003 0.000 0.199 59 Q C 1.594 177.609 176.000 0.025 0.000 0.950 59 Q CA 1.204 57.017 55.803 0.017 0.000 0.863 59 Q CB 0.327 29.074 28.738 0.015 0.000 0.944 59 Q HN 0.962 nan 8.270 nan 0.000 0.465 60 G N 0.196 108.996 108.800 0.000 0.000 3.286 60 G HA2 0.189 4.147 3.960 -0.003 0.000 0.173 60 G HA3 0.189 4.147 3.960 -0.003 0.000 0.173 60 G C -0.374 174.573 174.900 0.079 0.000 1.704 60 G CA -0.143 44.963 45.100 0.010 0.000 1.041 60 G HN 0.257 nan 8.290 nan 0.000 0.561 61 Y N -1.792 118.563 120.300 0.091 0.000 2.602 61 Y HA 0.744 5.295 4.550 0.001 0.000 0.330 61 Y C -0.627 175.301 175.900 0.047 0.000 1.114 61 Y CA -1.837 56.319 58.100 0.093 0.000 1.182 61 Y CB 1.416 39.966 38.460 0.151 0.000 1.305 61 Y HN 0.218 nan 8.280 nan 0.000 0.502 62 V N 3.453 123.526 119.914 0.266 0.000 2.384 62 V HA 0.383 4.501 4.120 -0.003 0.000 0.287 62 V C -0.965 175.211 176.094 0.138 0.000 1.020 62 V CA -0.578 61.794 62.300 0.121 0.000 0.850 62 V CB 1.094 32.937 31.823 0.034 0.000 0.987 62 V HN 0.725 nan 8.190 nan 0.000 0.436 63 L N 7.297 128.571 121.223 0.085 0.000 2.325 63 L HA 0.702 5.040 4.340 -0.003 0.000 0.281 63 L C -0.795 176.019 176.870 -0.092 0.000 1.004 63 L CA 0.111 54.894 54.840 -0.096 0.000 0.823 63 L CB 1.384 43.358 42.059 -0.142 0.000 1.236 63 L HN 0.578 nan 8.230 nan 0.000 0.415 64 I N 5.683 126.171 120.570 -0.136 0.000 2.448 64 I HA 0.751 4.919 4.170 -0.003 0.000 0.281 64 I C -0.505 175.524 176.117 -0.147 0.000 1.027 64 I CA -0.226 61.013 61.300 -0.102 0.000 1.111 64 I CB 1.551 39.507 38.000 -0.072 0.000 1.236 64 I HN 0.779 nan 8.210 nan 0.000 0.452 65 A N 3.863 126.590 122.820 -0.154 0.000 2.515 65 A HA 0.629 4.947 4.320 -0.003 0.000 0.298 65 A C 0.052 177.475 177.584 -0.269 0.000 1.059 65 A CA -0.424 51.469 52.037 -0.240 0.000 0.698 65 A CB 0.776 19.635 19.000 -0.234 0.000 1.289 65 A HN 0.760 nan 8.150 nan 0.000 0.404 66 H N 0.149 119.049 119.070 -0.283 0.000 2.776 66 H HA -0.139 4.414 4.556 -0.004 0.000 0.300 66 H C -0.046 175.158 175.328 -0.206 0.000 1.161 66 H CA 1.288 57.143 56.048 -0.321 0.000 1.147 66 H CB -1.109 28.233 29.762 -0.700 0.000 1.366 66 H HN 0.667 nan 8.280 nan 0.000 0.397 67 N N 1.104 119.777 118.700 -0.044 0.000 2.518 67 N HA 0.081 4.819 4.740 -0.003 0.000 0.283 67 N C 1.347 176.879 175.510 0.037 0.000 1.119 67 N CA -0.238 52.823 53.050 0.018 0.000 0.983 67 N CB 1.144 39.636 38.487 0.008 0.000 1.139 67 N HN 0.425 nan 8.380 nan 0.000 0.465 68 Q N 0.208 120.046 119.800 0.064 0.000 2.402 68 Q HA 0.078 4.416 4.340 -0.003 0.000 0.206 68 Q C 0.309 176.337 176.000 0.046 0.000 0.919 68 Q CA 0.022 55.858 55.803 0.056 0.000 0.923 68 Q CB 0.548 29.326 28.738 0.068 0.000 1.048 68 Q HN 0.366 nan 8.270 nan 0.000 0.515 69 V N 2.417 122.360 119.914 0.048 0.000 2.617 69 V HA -0.139 3.979 4.120 -0.003 0.000 0.304 69 V C 1.306 177.415 176.094 0.026 0.000 1.040 69 V CA 0.642 62.964 62.300 0.038 0.000 1.149 69 V CB 0.476 32.320 31.823 0.036 0.000 0.914 69 V HN 0.315 nan 8.190 nan 0.000 0.487 70 R N 3.656 124.172 120.500 0.026 0.000 2.115 70 R HA 0.034 4.372 4.340 -0.003 0.000 0.226 70 R C 0.184 176.501 176.300 0.028 0.000 1.100 70 R CA 0.788 56.905 56.100 0.029 0.000 0.980 70 R CB 0.093 30.412 30.300 0.031 0.000 0.875 70 R HN 0.721 nan 8.270 nan 0.000 0.445 71 Q N -0.205 119.604 119.800 0.014 0.000 2.315 71 Q HA 0.352 4.690 4.340 -0.003 0.000 0.273 71 Q C -1.665 174.321 176.000 -0.024 0.000 1.053 71 Q CA -0.410 55.397 55.803 0.006 0.000 0.817 71 Q CB 3.600 32.341 28.738 0.005 0.000 1.326 71 Q HN -0.136 nan 8.270 nan 0.000 0.423 72 V N 3.906 123.801 119.914 -0.032 0.000 2.328 72 V HA 0.424 4.543 4.120 -0.003 0.000 0.278 72 V C -2.316 173.718 176.094 -0.100 0.000 1.021 72 V CA -1.716 60.540 62.300 -0.073 0.000 0.838 72 V CB 1.237 33.020 31.823 -0.067 0.000 0.999 72 V HN 0.624 nan 8.190 nan 0.000 0.447 73 P HA 0.416 nan 4.420 nan 0.000 0.284 73 P C -0.460 176.737 177.300 -0.171 0.000 1.432 73 P CA -0.099 62.917 63.100 -0.140 0.000 0.929 73 P CB 0.555 32.176 31.700 -0.132 0.000 1.158 74 L N 2.961 124.075 121.223 -0.182 0.000 2.960 74 L HA 0.228 4.566 4.340 -0.003 0.000 0.274 74 L C 1.516 178.262 176.870 -0.207 0.000 1.327 74 L CA -0.169 54.555 54.840 -0.193 0.000 0.860 74 L CB 0.440 42.377 42.059 -0.203 0.000 1.239 74 L HN 0.157 nan 8.230 nan 0.000 0.551 75 Q N 0.145 119.839 119.800 -0.176 0.000 2.364 75 Q HA -0.045 4.293 4.340 -0.003 0.000 0.207 75 Q C 1.650 177.563 176.000 -0.145 0.000 0.970 75 Q CA 1.044 56.745 55.803 -0.170 0.000 0.888 75 Q CB 0.163 28.828 28.738 -0.122 0.000 0.951 75 Q HN 0.528 nan 8.270 nan 0.000 0.469 76 R N -0.068 120.357 120.500 -0.125 0.000 2.312 76 R HA 0.101 4.439 4.340 -0.003 0.000 0.205 76 R C 0.209 176.450 176.300 -0.099 0.000 0.904 76 R CA -0.319 55.723 56.100 -0.096 0.000 1.052 76 R CB 0.227 30.485 30.300 -0.070 0.000 1.014 76 R HN 0.030 nan 8.270 nan 0.000 0.503 77 L N 1.880 123.024 121.223 -0.131 0.000 2.530 77 L HA 0.006 4.344 4.340 -0.003 0.000 0.273 77 L C 1.217 178.021 176.870 -0.111 0.000 1.141 77 L CA 0.738 55.505 54.840 -0.121 0.000 0.905 77 L CB 0.442 42.413 42.059 -0.147 0.000 1.202 77 L HN -0.053 nan 8.230 nan 0.000 0.473 78 R N 4.862 125.322 120.500 -0.065 0.000 2.146 78 R HA 0.348 4.686 4.340 -0.003 0.000 0.206 78 R C 0.053 176.345 176.300 -0.013 0.000 1.049 78 R CA 0.312 56.388 56.100 -0.040 0.000 1.029 78 R CB 0.398 30.684 30.300 -0.022 0.000 0.949 78 R HN 0.673 nan 8.270 nan 0.000 0.471 79 I N 1.054 121.621 120.570 -0.005 0.000 2.607 79 I HA 0.305 4.473 4.170 -0.003 0.000 0.290 79 I C -1.742 174.392 176.117 0.028 0.000 1.129 79 I CA -0.985 60.330 61.300 0.026 0.000 1.042 79 I CB 2.358 40.379 38.000 0.036 0.000 1.242 79 I HN -0.241 nan 8.210 nan 0.000 0.421 80 V N 8.105 128.053 119.914 0.057 0.000 2.384 80 V HA 0.468 4.586 4.120 -0.003 0.000 0.287 80 V C 0.899 177.045 176.094 0.087 0.000 1.020 80 V CA -0.471 61.870 62.300 0.070 0.000 0.850 80 V CB 1.448 33.329 31.823 0.096 0.000 0.987 80 V HN 0.802 nan 8.190 nan 0.000 0.436 81 R N 3.134 123.675 120.500 0.069 0.000 2.140 81 R HA 0.178 4.516 4.340 -0.003 0.000 0.213 81 R C 1.563 177.909 176.300 0.076 0.000 1.059 81 R CA 0.741 56.876 56.100 0.058 0.000 1.000 81 R CB 0.118 30.439 30.300 0.035 0.000 0.910 81 R HN 1.080 nan 8.270 nan 0.000 0.455 82 G N 1.133 109.996 108.800 0.105 0.000 2.246 82 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.273 82 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.273 82 G C 0.637 175.596 174.900 0.098 0.000 1.055 82 G CA 0.747 45.924 45.100 0.129 0.000 0.851 82 G HN 0.287 nan 8.290 nan 0.000 0.500 83 T N -0.251 114.352 114.554 0.081 0.000 2.833 83 T HA 0.030 4.378 4.350 -0.003 0.000 0.269 83 T C 1.260 176.011 174.700 0.084 0.000 1.054 83 T CA 2.053 64.191 62.100 0.062 0.000 1.135 83 T CB -0.071 68.823 68.868 0.044 0.000 0.869 83 T HN 0.926 nan 8.240 nan 0.000 0.466 84 Q N -0.122 119.757 119.800 0.132 0.000 2.423 84 Q HA 0.745 5.083 4.340 -0.003 0.000 0.278 84 Q C -1.464 174.737 176.000 0.336 0.000 1.097 84 Q CA -0.926 54.995 55.803 0.196 0.000 0.809 84 Q CB 2.195 31.054 28.738 0.201 0.000 1.391 84 Q HN 0.203 nan 8.270 nan 0.000 0.428 85 L N 0.936 122.330 121.223 0.285 0.000 2.354 85 L HA 0.588 4.926 4.340 -0.003 0.000 0.264 85 L C -1.101 175.766 176.870 -0.005 0.000 1.008 85 L CA -1.066 53.896 54.840 0.203 0.000 0.819 85 L CB 1.828 43.932 42.059 0.075 0.000 1.339 85 L HN 0.601 nan 8.230 nan 0.000 0.420 86 F N 1.548 121.263 119.950 -0.391 0.000 2.411 86 F HA 0.233 4.760 4.527 -0.001 0.000 0.350 86 F C 0.856 176.583 175.800 -0.122 0.000 1.114 86 F CA -0.181 57.495 58.000 -0.540 0.000 1.135 86 F CB 0.371 38.930 39.000 -0.735 0.000 1.120 86 F HN 0.655 nan 8.300 nan 0.000 0.495 87 E N 4.176 123.979 120.200 -0.661 0.000 2.586 87 E HA -0.349 4.000 4.350 -0.003 0.000 0.259 87 E C -0.030 176.483 176.600 -0.145 0.000 1.107 87 E CA 0.894 57.075 56.400 -0.365 0.000 0.754 87 E CB -1.166 28.378 29.700 -0.260 0.000 1.335 87 E HN 0.936 nan 8.360 nan 0.000 0.411 88 D N -2.767 117.550 120.400 -0.138 0.000 2.837 88 D HA -0.214 4.424 4.640 -0.003 0.000 0.195 88 D C 0.618 176.841 176.300 -0.129 0.000 1.033 88 D CA 1.327 55.268 54.000 -0.098 0.000 1.021 88 D CB -1.055 39.692 40.800 -0.088 0.000 1.101 88 D HN 0.379 nan 8.370 nan 0.000 0.431 89 N N -0.833 117.745 118.700 -0.202 0.000 2.129 89 N HA 0.068 4.806 4.740 -0.003 0.000 0.222 89 N C -0.611 174.554 175.510 -0.576 0.000 1.303 89 N CA 0.193 52.974 53.050 -0.449 0.000 0.897 89 N CB 0.739 38.813 38.487 -0.689 0.000 1.093 89 N HN 0.232 nan 8.380 nan 0.000 0.501 90 Y N 0.052 120.368 120.300 0.026 0.000 2.341 90 Y HA 0.567 5.110 4.550 -0.012 0.000 0.338 90 Y C 0.957 176.925 175.900 0.114 0.000 0.965 90 Y CA -0.758 57.383 58.100 0.069 0.000 1.108 90 Y CB 1.943 40.452 38.460 0.082 0.000 1.180 90 Y HN -0.094 nan 8.280 nan 0.000 0.458 91 A N 2.743 125.734 122.820 0.286 0.000 2.030 91 A HA 0.152 4.470 4.320 -0.003 0.000 0.215 91 A C -0.069 177.672 177.584 0.261 0.000 1.164 91 A CA 0.696 52.899 52.037 0.277 0.000 0.697 91 A CB 0.223 19.370 19.000 0.245 0.000 0.827 91 A HN 0.538 nan 8.150 nan 0.000 0.457 92 L N -0.760 120.596 121.223 0.222 0.000 2.381 92 L HA 0.760 5.098 4.340 -0.003 0.000 0.274 92 L C -0.721 176.165 176.870 0.027 0.000 0.988 92 L CA -0.547 54.366 54.840 0.121 0.000 0.824 92 L CB 1.625 43.750 42.059 0.110 0.000 1.263 92 L HN 0.165 nan 8.230 nan 0.000 0.410 93 A N 5.050 127.827 122.820 -0.072 0.000 2.357 93 A HA 0.760 5.078 4.320 -0.003 0.000 0.295 93 A C -1.565 175.895 177.584 -0.206 0.000 1.121 93 A CA -0.493 51.425 52.037 -0.197 0.000 0.742 93 A CB 1.446 20.245 19.000 -0.335 0.000 1.181 93 A HN 0.486 nan 8.150 nan 0.000 0.454 94 V N 4.061 123.877 119.914 -0.164 0.000 2.350 94 V HA 0.529 4.647 4.120 -0.003 0.000 0.285 94 V C -0.471 175.531 176.094 -0.153 0.000 1.014 94 V CA -0.155 62.067 62.300 -0.131 0.000 0.831 94 V CB 0.674 32.464 31.823 -0.056 0.000 1.000 94 V HN 0.749 nan 8.190 nan 0.000 0.433 95 L N 3.469 124.578 121.223 -0.191 0.000 2.410 95 L HA 0.603 4.941 4.340 -0.003 0.000 0.270 95 L C 0.015 176.696 176.870 -0.315 0.000 0.983 95 L CA -0.762 53.946 54.840 -0.220 0.000 0.822 95 L CB 2.073 44.007 42.059 -0.208 0.000 1.285 95 L HN 0.591 nan 8.230 nan 0.000 0.409 96 D N 1.469 121.696 120.400 -0.287 0.000 2.686 96 D HA -0.190 4.448 4.640 -0.003 0.000 0.235 96 D C -0.241 175.864 176.300 -0.326 0.000 1.160 96 D CA 0.660 54.443 54.000 -0.363 0.000 0.645 96 D CB -0.643 39.755 40.800 -0.671 0.000 1.039 96 D HN 0.601 nan 8.370 nan 0.000 0.423 97 N N 0.779 119.370 118.700 -0.182 0.000 3.188 97 N HA 0.338 5.076 4.740 -0.003 0.000 0.279 97 N C 1.230 176.716 175.510 -0.041 0.000 1.213 97 N CA 0.859 53.845 53.050 -0.107 0.000 1.138 97 N CB 1.075 39.513 38.487 -0.081 0.000 1.417 97 N HN 0.576 nan 8.380 nan 0.000 0.526 98 G N 1.333 110.128 108.800 -0.009 0.000 2.451 98 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.208 98 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.208 98 G C -1.481 173.434 174.900 0.025 0.000 1.248 98 G CA -0.719 44.397 45.100 0.026 0.000 0.989 98 G HN 0.352 nan 8.290 nan 0.000 0.559 99 D N 1.320 121.734 120.400 0.023 0.000 2.340 99 D HA 0.604 5.242 4.640 -0.003 0.000 0.240 99 D C -2.497 173.809 176.300 0.010 0.000 1.001 99 D CA -0.916 53.096 54.000 0.021 0.000 0.888 99 D CB 1.842 42.658 40.800 0.027 0.000 1.310 99 D HN 0.170 nan 8.370 nan 0.000 0.474 100 P HA 0.180 nan 4.420 nan 0.000 0.269 100 P C -0.682 176.619 177.300 0.002 0.000 1.209 100 P CA -0.318 62.782 63.100 -0.000 0.000 0.776 100 P CB 0.604 32.303 31.700 -0.002 0.000 0.876 101 L N 2.415 123.637 121.223 -0.002 0.000 2.466 101 L HA 0.476 4.814 4.340 -0.003 0.000 0.258 101 L C -0.551 176.315 176.870 -0.008 0.000 0.973 101 L CA -0.755 54.085 54.840 0.000 0.000 0.826 101 L CB 1.642 43.705 42.059 0.007 0.000 1.372 101 L HN 0.326 nan 8.230 nan 0.000 0.409 102 N N 1.370 120.067 118.700 -0.005 0.000 2.322 102 N HA 0.136 4.874 4.740 -0.003 0.000 0.270 102 N C 0.286 175.788 175.510 -0.013 0.000 1.286 102 N CA -0.174 52.869 53.050 -0.012 0.000 0.948 102 N CB -0.008 38.475 38.487 -0.007 0.000 1.164 102 N HN 0.547 nan 8.380 nan 0.000 0.551 103 N N -1.439 117.248 118.700 -0.022 0.000 2.513 103 N HA -0.073 4.665 4.740 -0.003 0.000 0.187 103 N C -0.388 175.134 175.510 0.019 0.000 1.056 103 N CA 0.677 53.710 53.050 -0.029 0.000 0.907 103 N CB -0.731 37.730 38.487 -0.043 0.000 0.954 103 N HN 0.588 nan 8.380 nan 0.000 0.445 104 T N 0.459 115.028 114.554 0.025 0.000 2.888 104 T HA -0.013 4.335 4.350 -0.003 0.000 0.301 104 T C 0.633 175.365 174.700 0.053 0.000 1.001 104 T CA 0.005 62.129 62.100 0.040 0.000 1.147 104 T CB 0.766 69.650 68.868 0.028 0.000 0.931 104 T HN 0.067 nan 8.240 nan 0.000 0.541 105 T N 5.929 120.525 114.554 0.070 0.000 2.867 105 T HA 0.129 4.477 4.350 -0.003 0.000 0.297 105 T C -2.010 172.717 174.700 0.044 0.000 0.989 105 T CA -1.556 60.584 62.100 0.066 0.000 1.159 105 T CB -0.111 68.793 68.868 0.060 0.000 0.928 105 T HN 0.321 nan 8.240 nan 0.000 0.538 106 P HA 0.093 nan 4.420 nan 0.000 0.264 106 P C -0.760 176.557 177.300 0.027 0.000 1.183 106 P CA -0.178 62.942 63.100 0.033 0.000 0.763 106 P CB 0.324 32.045 31.700 0.034 0.000 0.807 107 V N 3.411 123.339 119.914 0.024 0.000 2.383 107 V HA 0.058 4.176 4.120 -0.003 0.000 0.275 107 V C 1.932 178.039 176.094 0.021 0.000 1.036 107 V CA 0.008 62.320 62.300 0.021 0.000 0.889 107 V CB 0.595 32.429 31.823 0.019 0.000 0.985 107 V HN 0.603 nan 8.190 nan 0.000 0.459 108 T N 4.404 118.970 114.554 0.020 0.000 2.778 108 T HA -0.139 4.209 4.350 -0.003 0.000 0.269 108 T C 1.604 176.317 174.700 0.023 0.000 1.050 108 T CA 2.154 64.267 62.100 0.022 0.000 1.137 108 T CB -0.075 68.805 68.868 0.020 0.000 0.860 108 T HN 0.935 nan 8.240 nan 0.000 0.468 109 G N -1.272 107.540 108.800 0.021 0.000 3.324 109 G HA2 0.520 4.478 3.960 -0.003 0.000 0.251 109 G HA3 0.520 4.478 3.960 -0.003 0.000 0.251 109 G C 0.963 175.875 174.900 0.020 0.000 1.072 109 G CA 0.605 45.718 45.100 0.021 0.000 0.787 109 G HN 0.494 nan 8.290 nan 0.000 0.537 110 A N -0.261 122.571 122.820 0.020 0.000 1.975 110 A HA 0.531 4.849 4.320 -0.003 0.000 0.197 110 A C 1.210 178.806 177.584 0.020 0.000 1.537 110 A CA 0.252 52.300 52.037 0.019 0.000 0.972 110 A CB 0.202 19.212 19.000 0.017 0.000 1.019 110 A HN 0.127 nan 8.150 nan 0.000 0.488 111 S N 2.682 118.394 115.700 0.021 0.000 2.516 111 S HA 0.390 4.858 4.470 -0.003 0.000 0.282 111 S C -2.497 172.117 174.600 0.023 0.000 1.286 111 S CA -0.674 57.538 58.200 0.021 0.000 1.066 111 S CB 0.318 63.532 63.200 0.023 0.000 0.884 111 S HN 0.230 nan 8.310 nan 0.000 0.491 112 P HA 0.036 nan 4.420 nan 0.000 0.261 112 P C 0.343 177.659 177.300 0.026 0.000 1.165 112 P CA 0.228 63.342 63.100 0.024 0.000 0.759 112 P CB 0.189 31.901 31.700 0.020 0.000 0.772 113 G N 1.624 110.443 108.800 0.031 0.000 2.537 113 G HA2 0.593 4.551 3.960 -0.003 0.000 0.273 113 G HA3 0.593 4.551 3.960 -0.003 0.000 0.273 113 G C -0.144 174.774 174.900 0.031 0.000 1.189 113 G CA -0.055 45.066 45.100 0.034 0.000 0.881 113 G HN 0.776 nan 8.290 nan 0.000 0.535 114 G N -1.190 107.628 108.800 0.028 0.000 2.368 114 G HA2 0.452 4.410 3.960 -0.003 0.000 0.303 114 G HA3 0.452 4.410 3.960 -0.003 0.000 0.303 114 G C -1.490 173.421 174.900 0.019 0.000 1.590 114 G CA -0.881 44.230 45.100 0.019 0.000 0.938 114 G HN 1.013 nan 8.290 nan 0.000 0.675 115 L N 0.915 122.144 121.223 0.011 0.000 2.410 115 L HA 0.569 4.907 4.340 -0.003 0.000 0.273 115 L C 1.522 178.411 176.870 0.031 0.000 1.144 115 L CA 0.176 55.028 54.840 0.018 0.000 0.863 115 L CB 0.564 42.627 42.059 0.007 0.000 1.140 115 L HN 0.691 nan 8.230 nan 0.000 0.463 116 R N 2.696 123.227 120.500 0.051 0.000 2.167 116 R HA 0.197 4.535 4.340 -0.003 0.000 0.201 116 R C -0.544 175.830 176.300 0.124 0.000 1.024 116 R CA 0.557 56.699 56.100 0.071 0.000 1.053 116 R CB 0.343 30.690 30.300 0.079 0.000 0.987 116 R HN 0.777 nan 8.270 nan 0.000 0.493 117 E N 0.705 120.986 120.200 0.135 0.000 2.321 117 E HA 0.222 4.570 4.350 -0.003 0.000 0.281 117 E C -1.332 175.354 176.600 0.144 0.000 0.910 117 E CA -0.538 55.982 56.400 0.200 0.000 0.770 117 E CB 1.669 31.514 29.700 0.241 0.000 1.225 117 E HN -0.059 nan 8.360 nan 0.000 0.417 118 L N 3.157 124.496 121.223 0.193 0.000 2.282 118 L HA 0.201 4.539 4.340 -0.003 0.000 0.287 118 L C -0.371 176.540 176.870 0.070 0.000 1.075 118 L CA -0.367 54.543 54.840 0.116 0.000 0.839 118 L CB 0.664 42.818 42.059 0.157 0.000 1.219 118 L HN 0.606 nan 8.230 nan 0.000 0.434 119 Q N 6.530 126.303 119.800 -0.045 0.000 2.402 119 Q HA 0.229 4.567 4.340 -0.003 0.000 0.238 119 Q C -0.515 175.264 176.000 -0.368 0.000 1.126 119 Q CA 0.176 55.907 55.803 -0.119 0.000 0.904 119 Q CB 0.650 29.341 28.738 -0.078 0.000 1.357 119 Q HN 0.647 nan 8.270 nan 0.000 0.491 120 L N 3.042 123.764 121.223 -0.835 0.000 2.839 120 L HA 0.248 4.586 4.340 -0.003 0.000 0.259 120 L C 1.268 177.402 176.870 -1.228 0.000 1.369 120 L CA -0.241 53.914 54.840 -1.140 0.000 0.845 120 L CB 0.161 41.305 42.059 -1.526 0.000 1.181 120 L HN 0.525 nan 8.230 nan 0.000 0.529 121 R N -1.774 118.388 120.500 -0.565 0.000 2.120 121 R HA -0.042 4.297 4.340 -0.003 0.000 0.234 121 R C 1.377 177.615 176.300 -0.103 0.000 1.123 121 R CA 1.579 57.575 56.100 -0.172 0.000 0.975 121 R CB -0.384 29.888 30.300 -0.047 0.000 0.866 121 R HN 0.169 nan 8.270 nan 0.000 0.446 122 S N 0.523 116.119 115.700 -0.173 0.000 2.575 122 S HA 0.139 4.607 4.470 -0.003 0.000 0.215 122 S C 0.198 174.745 174.600 -0.088 0.000 0.966 122 S CA -0.493 57.649 58.200 -0.096 0.000 0.911 122 S CB 0.024 63.169 63.200 -0.092 0.000 0.780 122 S HN 0.195 nan 8.310 nan 0.000 0.514 123 L N 3.734 124.865 121.223 -0.154 0.000 2.500 123 L HA 0.160 4.498 4.340 -0.003 0.000 0.272 123 L C 1.117 177.993 176.870 0.009 0.000 1.149 123 L CA 0.869 55.649 54.840 -0.100 0.000 0.897 123 L CB 0.300 42.233 42.059 -0.210 0.000 1.178 123 L HN 0.209 nan 8.230 nan 0.000 0.473 124 T N 0.084 114.649 114.554 0.018 0.000 2.969 124 T HA 0.333 4.682 4.350 -0.003 0.000 0.258 124 T C 0.350 175.085 174.700 0.059 0.000 0.962 124 T CA -0.254 61.867 62.100 0.035 0.000 0.903 124 T CB 0.098 68.982 68.868 0.027 0.000 1.177 124 T HN 0.533 nan 8.240 nan 0.000 0.511 125 E N 0.866 121.111 120.200 0.076 0.000 2.260 125 E HA 0.541 4.889 4.350 -0.003 0.000 0.266 125 E C -1.512 175.174 176.600 0.143 0.000 0.887 125 E CA -0.544 55.932 56.400 0.127 0.000 0.777 125 E CB 2.602 32.385 29.700 0.138 0.000 1.205 125 E HN 0.375 nan 8.360 nan 0.000 0.414 126 I N 4.593 125.285 120.570 0.204 0.000 2.411 126 I HA 0.166 4.334 4.170 -0.003 0.000 0.284 126 I C 1.179 177.467 176.117 0.285 0.000 1.012 126 I CA -0.272 61.176 61.300 0.246 0.000 1.119 126 I CB 1.198 39.388 38.000 0.317 0.000 1.261 126 I HN 0.490 nan 8.210 nan 0.000 0.448 127 L N 4.978 126.305 121.223 0.174 0.000 2.044 127 L HA 0.074 4.412 4.340 -0.003 0.000 0.205 127 L C 0.653 177.579 176.870 0.094 0.000 1.075 127 L CA 1.233 56.123 54.840 0.082 0.000 0.747 127 L CB -0.240 41.803 42.059 -0.026 0.000 0.903 127 L HN 0.518 nan 8.230 nan 0.000 0.435 128 K N -0.539 119.922 120.400 0.102 0.000 2.464 128 K HA 0.560 4.878 4.320 -0.003 0.000 0.253 128 K C -0.494 176.163 176.600 0.095 0.000 0.933 128 K CA -0.137 56.193 56.287 0.071 0.000 0.801 128 K CB 2.541 35.062 32.500 0.035 0.000 1.271 128 K HN 0.128 nan 8.250 nan 0.000 0.430 129 G N 0.623 109.442 108.800 0.033 0.000 2.699 129 G HA2 0.007 3.965 3.960 -0.003 0.000 0.686 129 G HA3 0.007 3.965 3.960 -0.003 0.000 0.686 129 G C -0.208 174.739 174.900 0.078 0.000 1.301 129 G CA -0.587 44.521 45.100 0.013 0.000 0.816 129 G HN 0.837 nan 8.290 nan 0.000 0.595 130 G N -1.665 107.159 108.800 0.040 0.000 2.795 130 G HA2 0.829 4.787 3.960 -0.003 0.000 0.267 130 G HA3 0.829 4.787 3.960 -0.003 0.000 0.267 130 G C -0.576 174.614 174.900 0.484 0.000 1.362 130 G CA -0.001 45.231 45.100 0.220 0.000 1.048 130 G HN 1.536 nan 8.290 nan 0.000 0.547 131 V N 0.275 120.431 119.914 0.403 0.000 2.448 131 V HA 0.491 4.609 4.120 -0.003 0.000 0.295 131 V C -0.872 175.150 176.094 -0.120 0.000 1.025 131 V CA -0.553 61.767 62.300 0.034 0.000 0.859 131 V CB 1.318 32.842 31.823 -0.499 0.000 0.988 131 V HN 0.553 nan 8.190 nan 0.000 0.431 132 L N 7.405 128.454 121.223 -0.290 0.000 2.345 132 L HA 0.668 5.006 4.340 -0.003 0.000 0.274 132 L C -0.849 175.841 176.870 -0.300 0.000 0.999 132 L CA 0.225 54.768 54.840 -0.496 0.000 0.849 132 L CB 0.965 42.425 42.059 -0.999 0.000 1.220 132 L HN 0.579 nan 8.230 nan 0.000 0.422 133 I N 5.138 125.568 120.570 -0.232 0.000 2.420 133 I HA 0.477 4.645 4.170 -0.003 0.000 0.282 133 I C -0.712 175.331 176.117 -0.123 0.000 1.019 133 I CA -0.406 60.805 61.300 -0.148 0.000 1.130 133 I CB 1.325 39.271 38.000 -0.091 0.000 1.262 133 I HN 0.480 nan 8.210 nan 0.000 0.454 134 Q N 5.821 125.549 119.800 -0.120 0.000 2.305 134 Q HA 0.488 4.826 4.340 -0.003 0.000 0.271 134 Q C -0.614 175.329 176.000 -0.094 0.000 1.046 134 Q CA -0.881 54.861 55.803 -0.101 0.000 0.798 134 Q CB 2.845 31.518 28.738 -0.107 0.000 1.286 134 Q HN 0.539 nan 8.270 nan 0.000 0.435 135 R N 1.580 122.036 120.500 -0.073 0.000 3.201 135 R HA -0.124 4.214 4.340 -0.003 0.000 0.254 135 R C -0.721 175.535 176.300 -0.074 0.000 0.978 135 R CA 0.296 56.356 56.100 -0.067 0.000 0.661 135 R CB -1.447 28.811 30.300 -0.070 0.000 1.170 135 R HN 0.523 nan 8.270 nan 0.000 0.430 136 N N 1.047 119.712 118.700 -0.059 0.000 2.696 136 N HA 0.130 4.868 4.740 -0.003 0.000 0.246 136 N C -1.795 173.694 175.510 -0.036 0.000 1.057 136 N CA -1.394 51.627 53.050 -0.049 0.000 0.867 136 N CB 1.654 40.116 38.487 -0.041 0.000 1.141 136 N HN 0.053 nan 8.380 nan 0.000 0.517 137 P HA -0.145 nan 4.420 nan 0.000 0.216 137 P C 0.729 178.012 177.300 -0.029 0.000 1.150 137 P CA 1.397 64.481 63.100 -0.028 0.000 0.837 137 P CB 0.631 32.319 31.700 -0.018 0.000 0.786 138 Q N -1.322 118.465 119.800 -0.021 0.000 2.356 138 Q HA 0.112 4.450 4.340 -0.003 0.000 0.205 138 Q C 0.565 176.554 176.000 -0.019 0.000 0.901 138 Q CA -0.458 55.334 55.803 -0.017 0.000 0.938 138 Q CB 0.031 28.770 28.738 0.001 0.000 1.081 138 Q HN 0.158 nan 8.270 nan 0.000 0.517 139 L N 0.740 121.952 121.223 -0.018 0.000 2.410 139 L HA 0.104 4.442 4.340 -0.003 0.000 0.273 139 L C -0.758 176.078 176.870 -0.057 0.000 1.152 139 L CA 0.283 55.121 54.840 -0.003 0.000 0.855 139 L CB 0.676 42.746 42.059 0.018 0.000 1.129 139 L HN 0.037 nan 8.230 nan 0.000 0.463 140 c N 3.617 122.167 118.600 -0.083 0.000 2.719 140 c HA 0.565 5.133 4.570 -0.003 0.000 0.327 140 c C -0.210 173.770 174.090 -0.183 0.000 1.238 140 c CA -0.271 55.848 56.329 -0.351 0.000 1.727 140 c CB 0.983 43.006 42.510 -0.811 0.000 2.256 140 c HN 0.949 nan 8.230 nan 0.000 0.489 141 Y N -1.029 119.276 120.300 0.010 0.000 4.928 141 Y HA -0.270 4.278 4.550 -0.003 0.000 0.272 141 Y C 1.510 177.374 175.900 -0.061 0.000 0.889 141 Y CA 0.917 58.992 58.100 -0.041 0.000 1.783 141 Y CB -2.313 36.118 38.460 -0.048 0.000 1.218 141 Y HN 0.729 nan 8.280 nan 0.000 0.500 142 Q N 1.038 120.922 119.800 0.138 0.000 2.291 142 Q HA -0.064 4.274 4.340 -0.003 0.000 0.205 142 Q C 1.353 177.496 176.000 0.238 0.000 0.970 142 Q CA 1.684 57.642 55.803 0.258 0.000 0.876 142 Q CB -0.212 28.687 28.738 0.267 0.000 0.935 142 Q HN 0.719 nan 8.270 nan 0.000 0.455 143 D N -0.763 119.696 120.400 0.098 0.000 2.340 143 D HA -0.022 4.616 4.640 -0.003 0.000 0.217 143 D C 1.066 177.370 176.300 0.006 0.000 1.081 143 D CA 0.827 54.872 54.000 0.075 0.000 0.842 143 D CB -0.203 40.618 40.800 0.036 0.000 0.934 143 D HN 0.320 nan 8.370 nan 0.000 0.511 144 T N -2.246 112.277 114.554 -0.052 0.000 3.037 144 T HA 0.155 4.503 4.350 -0.003 0.000 0.252 144 T C 0.945 175.487 174.700 -0.263 0.000 1.073 144 T CA -0.288 61.745 62.100 -0.111 0.000 1.091 144 T CB 0.089 68.922 68.868 -0.059 0.000 0.935 144 T HN -0.091 nan 8.240 nan 0.000 0.488 145 I N 2.773 123.084 120.570 -0.431 0.000 2.496 145 I HA 0.271 4.439 4.170 -0.003 0.000 0.285 145 I C 0.060 175.801 176.117 -0.626 0.000 1.080 145 I CA -1.415 59.402 61.300 -0.804 0.000 1.404 145 I CB 0.732 37.814 38.000 -1.530 0.000 1.403 145 I HN 0.219 nan 8.210 nan 0.000 0.539 146 L N 7.905 128.829 121.223 -0.500 0.000 2.356 146 L HA 0.176 4.514 4.340 -0.003 0.000 0.282 146 L C 0.178 176.882 176.870 -0.276 0.000 1.132 146 L CA 0.058 54.736 54.840 -0.270 0.000 0.923 146 L CB -0.105 41.861 42.059 -0.154 0.000 1.278 146 L HN 0.520 nan 8.230 nan 0.000 0.436 147 W N 2.191 123.434 121.300 -0.096 0.000 2.465 147 W HA -0.080 4.582 4.660 0.003 0.000 0.268 147 W C 2.171 178.582 176.519 -0.180 0.000 1.242 147 W CA 0.457 57.669 57.345 -0.223 0.000 1.248 147 W CB -0.121 29.206 29.460 -0.221 0.000 1.118 147 W HN 0.515 nan 8.180 nan 0.000 0.587 148 K N 0.579 121.114 120.400 0.226 0.000 2.103 148 K HA -0.202 4.116 4.320 -0.003 0.000 0.207 148 K C 1.063 177.749 176.600 0.144 0.000 1.048 148 K CA 1.819 58.256 56.287 0.249 0.000 0.930 148 K CB -0.157 32.446 32.500 0.171 0.000 0.716 148 K HN 0.022 nan 8.250 nan 0.000 0.444 149 D N 0.071 120.496 120.400 0.043 0.000 2.277 149 D HA -0.038 4.600 4.640 -0.003 0.000 0.208 149 D C 1.660 177.967 176.300 0.011 0.000 0.962 149 D CA 0.747 54.754 54.000 0.011 0.000 0.865 149 D CB 0.152 40.932 40.800 -0.033 0.000 0.939 149 D HN 0.311 nan 8.370 nan 0.000 0.510 150 I N -0.600 119.955 120.570 -0.025 0.000 2.585 150 I HA -0.028 4.140 4.170 -0.003 0.000 0.254 150 I C 0.590 176.736 176.117 0.048 0.000 1.129 150 I CA 0.072 61.355 61.300 -0.028 0.000 1.455 150 I CB 0.002 37.957 38.000 -0.074 0.000 1.111 150 I HN -0.198 nan 8.210 nan 0.000 0.433 151 F N 1.147 121.216 119.950 0.199 0.000 2.538 151 F HA 0.035 4.561 4.527 -0.001 0.000 0.371 151 F C 0.962 176.850 175.800 0.146 0.000 1.087 151 F CA -0.286 57.823 58.000 0.181 0.000 1.250 151 F CB -0.016 39.081 39.000 0.163 0.000 1.110 151 F HN 0.052 nan 8.300 nan 0.000 0.570 152 H N 4.428 123.671 119.070 0.289 0.000 2.790 152 H HA 0.030 4.583 4.556 -0.004 0.000 0.358 152 H C 1.126 176.539 175.328 0.141 0.000 1.103 152 H CA -0.433 55.717 56.048 0.169 0.000 1.426 152 H CB 0.974 30.814 29.762 0.129 0.000 1.424 152 H HN 0.497 nan 8.280 nan 0.000 0.599 153 K N 2.947 123.287 120.400 -0.101 0.000 2.280 153 K HA -0.134 4.184 4.320 -0.003 0.000 0.202 153 K C 0.517 177.196 176.600 0.130 0.000 1.047 153 K CA 1.020 57.313 56.287 0.011 0.000 0.942 153 K CB 0.069 32.525 32.500 -0.074 0.000 0.739 153 K HN 0.523 nan 8.250 nan 0.000 0.457 154 N N 1.368 120.266 118.700 0.331 0.000 2.412 154 N HA -0.059 4.679 4.740 -0.003 0.000 0.184 154 N C -0.046 175.545 175.510 0.135 0.000 1.101 154 N CA 0.078 53.263 53.050 0.225 0.000 0.881 154 N CB -0.258 38.367 38.487 0.229 0.000 0.969 154 N HN 0.196 nan 8.380 nan 0.000 0.459 155 N N 2.741 121.537 118.700 0.160 0.000 2.406 155 N HA -0.073 4.665 4.740 -0.003 0.000 0.274 155 N C 1.277 176.773 175.510 -0.023 0.000 1.249 155 N CA 0.107 53.198 53.050 0.069 0.000 0.951 155 N CB 0.493 39.047 38.487 0.112 0.000 1.241 155 N HN 0.226 nan 8.380 nan 0.000 0.485 156 Q N 3.757 123.537 119.800 -0.033 0.000 2.378 156 Q HA -0.037 4.301 4.340 -0.003 0.000 0.205 156 Q C 0.287 176.223 176.000 -0.107 0.000 0.954 156 Q CA 1.056 56.824 55.803 -0.058 0.000 0.901 156 Q CB 0.033 28.749 28.738 -0.037 0.000 0.981 156 Q HN 0.627 nan 8.270 nan 0.000 0.483 157 L N 1.795 122.935 121.223 -0.138 0.000 3.108 157 L HA 0.444 4.782 4.340 -0.003 0.000 0.251 157 L C 0.231 176.911 176.870 -0.316 0.000 1.315 157 L CA -0.446 54.276 54.840 -0.198 0.000 1.048 157 L CB 0.556 42.509 42.059 -0.177 0.000 1.432 157 L HN 0.039 nan 8.230 nan 0.000 0.543 158 A N 1.427 123.990 122.820 -0.428 0.000 3.048 158 A HA 0.399 4.717 4.320 -0.003 0.000 0.264 158 A C 0.138 177.285 177.584 -0.727 0.000 1.796 158 A CA -0.081 51.385 52.037 -0.952 0.000 1.445 158 A CB -0.747 17.721 19.000 -0.887 0.000 1.074 158 A HN 0.395 nan 8.150 nan 0.000 0.621 159 L N 1.338 122.295 121.223 -0.443 0.000 2.325 159 L HA 0.497 4.835 4.340 -0.003 0.000 0.279 159 L C 0.525 177.431 176.870 0.059 0.000 1.054 159 L CA -0.369 54.388 54.840 -0.138 0.000 0.804 159 L CB 1.832 43.838 42.059 -0.089 0.000 1.200 159 L HN 0.507 nan 8.230 nan 0.000 0.436 160 T N 1.134 115.739 114.554 0.084 0.000 2.833 160 T HA 0.521 4.869 4.350 -0.003 0.000 0.297 160 T C -0.505 174.213 174.700 0.031 0.000 1.015 160 T CA -0.494 61.643 62.100 0.061 0.000 0.963 160 T CB 1.094 69.987 68.868 0.042 0.000 0.955 160 T HN 0.427 nan 8.240 nan 0.000 0.449 161 L N 4.603 125.822 121.223 -0.007 0.000 2.387 161 L HA 0.551 4.889 4.340 -0.003 0.000 0.259 161 L C -1.139 175.659 176.870 -0.120 0.000 1.050 161 L CA -0.782 54.028 54.840 -0.050 0.000 0.922 161 L CB 0.292 42.317 42.059 -0.057 0.000 1.280 161 L HN 0.739 nan 8.230 nan 0.000 0.449 162 I N 2.027 122.542 120.570 -0.091 0.000 2.382 162 I HA 0.220 4.388 4.170 -0.003 0.000 0.285 162 I C -0.329 175.759 176.117 -0.048 0.000 1.007 162 I CA -0.566 60.678 61.300 -0.092 0.000 1.142 162 I CB 1.644 39.584 38.000 -0.100 0.000 1.289 162 I HN 0.335 nan 8.210 nan 0.000 0.453 163 D N 4.110 124.478 120.400 -0.054 0.000 2.351 163 D HA 0.110 4.748 4.640 -0.003 0.000 0.251 163 D C 1.045 177.329 176.300 -0.027 0.000 1.137 163 D CA -0.001 53.976 54.000 -0.039 0.000 0.879 163 D CB 1.285 42.056 40.800 -0.048 0.000 1.181 163 D HN 0.638 nan 8.370 nan 0.000 0.448 164 T N -0.127 114.414 114.554 -0.022 0.000 3.054 164 T HA 0.143 4.491 4.350 -0.003 0.000 0.255 164 T C 0.499 175.178 174.700 -0.034 0.000 1.035 164 T CA -0.640 61.446 62.100 -0.023 0.000 0.941 164 T CB -0.181 68.678 68.868 -0.016 0.000 1.026 164 T HN 0.178 nan 8.240 nan 0.000 0.533 165 N N 2.909 121.590 118.700 -0.032 0.000 2.412 165 N HA 0.263 5.001 4.740 -0.003 0.000 0.258 165 N C -0.193 175.293 175.510 -0.040 0.000 1.236 165 N CA 0.374 53.404 53.050 -0.034 0.000 0.882 165 N CB 0.431 38.901 38.487 -0.029 0.000 1.066 165 N HN 0.497 nan 8.380 nan 0.000 0.465 166 R N -0.229 120.244 120.500 -0.044 0.000 2.698 166 R HA 0.243 4.581 4.340 -0.003 0.000 0.275 166 R C 0.697 176.970 176.300 -0.045 0.000 1.001 166 R CA -0.554 55.515 56.100 -0.052 0.000 0.896 166 R CB 1.332 31.588 30.300 -0.073 0.000 1.218 166 R HN 0.654 nan 8.270 nan 0.000 0.462 167 S N 1.129 116.805 115.700 -0.041 0.000 2.486 167 S HA 0.022 4.490 4.470 -0.003 0.000 0.220 167 S C 0.580 175.155 174.600 -0.042 0.000 1.011 167 S CA -0.121 58.059 58.200 -0.034 0.000 0.921 167 S CB -0.001 63.185 63.200 -0.023 0.000 0.785 167 S HN 0.631 nan 8.310 nan 0.000 0.517 168 R N 0.323 120.788 120.500 -0.058 0.000 2.807 168 R HA 0.832 5.170 4.340 -0.003 0.000 0.276 168 R C -0.768 175.465 176.300 -0.111 0.000 0.979 168 R CA -0.740 55.315 56.100 -0.075 0.000 0.928 168 R CB 1.340 31.599 30.300 -0.068 0.000 1.191 168 R HN 0.052 nan 8.270 nan 0.000 0.471 169 A N 1.745 124.484 122.820 -0.135 0.000 2.388 169 A HA 0.386 4.704 4.320 -0.003 0.000 0.257 169 A C -0.289 177.142 177.584 -0.254 0.000 1.095 169 A CA -0.680 51.255 52.037 -0.169 0.000 0.791 169 A CB 0.335 19.243 19.000 -0.152 0.000 1.029 169 A HN 0.815 nan 8.150 nan 0.000 0.489 170 c N 3.304 121.756 118.600 -0.246 0.000 2.347 170 c HA 0.374 4.942 4.570 -0.003 0.000 0.353 170 c C 0.515 174.491 174.090 -0.190 0.000 1.273 170 c CA -0.701 55.453 56.329 -0.292 0.000 1.861 170 c CB -0.952 41.307 42.510 -0.419 0.000 2.420 170 c HN 0.802 nan 8.230 nan 0.000 0.542 171 H N 2.795 121.883 119.070 0.031 0.000 2.928 171 H HA 0.130 4.685 4.556 -0.003 0.000 0.338 171 H C -1.941 173.491 175.328 0.174 0.000 1.047 171 H CA -0.808 55.297 56.048 0.096 0.000 1.435 171 H CB 0.061 29.892 29.762 0.116 0.000 1.428 171 H HN 0.453 nan 8.280 nan 0.000 0.590 172 P HA -0.051 nan 4.420 nan 0.000 0.268 172 P C 0.103 177.511 177.300 0.180 0.000 1.208 172 P CA -0.204 63.004 63.100 0.181 0.000 0.777 172 P CB 0.496 32.255 31.700 0.100 0.000 0.875 173 c N 1.419 120.096 118.600 0.128 0.000 2.746 173 c HA 0.136 4.704 4.570 -0.003 0.000 0.403 173 c C 1.489 175.567 174.090 -0.020 0.000 1.270 173 c CA -0.064 56.253 56.329 -0.021 0.000 1.978 173 c CB -0.813 41.656 42.510 -0.068 0.000 2.724 173 c HN 0.703 nan 8.230 nan 0.000 0.678 174 S N 3.420 119.087 115.700 -0.056 0.000 2.572 174 S HA 0.148 4.616 4.470 -0.003 0.000 0.279 174 S C -1.031 173.548 174.600 -0.036 0.000 1.341 174 S CA -0.639 57.537 58.200 -0.040 0.000 1.043 174 S CB 0.714 63.884 63.200 -0.050 0.000 0.887 174 S HN 0.693 nan 8.310 nan 0.000 0.516 175 P HA -0.116 nan 4.420 nan 0.000 0.225 175 P C 1.453 178.736 177.300 -0.028 0.000 1.148 175 P CA 1.029 64.115 63.100 -0.023 0.000 0.779 175 P CB -0.088 31.602 31.700 -0.017 0.000 0.780 176 M N -0.857 118.723 119.600 -0.032 0.000 2.279 176 M HA -0.075 4.403 4.480 -0.003 0.000 0.264 176 M C 0.896 177.172 176.300 -0.039 0.000 1.062 176 M CA 0.789 56.069 55.300 -0.033 0.000 1.099 176 M CB -1.620 30.960 32.600 -0.033 0.000 1.394 176 M HN -0.051 nan 8.290 nan 0.000 0.426 177 c N 4.053 122.623 118.600 -0.050 0.000 2.345 177 c HA 0.178 4.746 4.570 -0.003 0.000 0.349 177 c C 1.078 175.133 174.090 -0.057 0.000 1.130 177 c CA -1.327 54.964 56.329 -0.062 0.000 1.574 177 c CB -1.886 40.570 42.510 -0.089 0.000 2.108 177 c HN 0.365 nan 8.230 nan 0.000 0.516 178 K N 2.261 122.632 120.400 -0.049 0.000 2.451 178 K HA 0.392 4.710 4.320 -0.003 0.000 0.280 178 K C 1.044 177.612 176.600 -0.053 0.000 1.020 178 K CA 0.658 56.919 56.287 -0.043 0.000 1.008 178 K CB 0.170 32.649 32.500 -0.036 0.000 0.917 178 K HN 0.934 nan 8.250 nan 0.000 0.478 179 G N 2.123 110.895 108.800 -0.046 0.000 2.179 179 G HA2 -0.396 3.562 3.960 -0.003 0.000 0.260 179 G HA3 -0.396 3.562 3.960 -0.003 0.000 0.260 179 G C 0.290 175.154 174.900 -0.061 0.000 0.977 179 G CA 0.748 45.817 45.100 -0.052 0.000 0.641 179 G HN 1.964 nan 8.290 nan 0.000 0.533 180 S N -1.990 113.674 115.700 -0.060 0.000 3.641 180 S HA -0.249 4.219 4.470 -0.003 0.000 0.346 180 S C 0.255 174.802 174.600 -0.089 0.000 1.074 180 S CA 1.933 60.099 58.200 -0.057 0.000 1.026 180 S CB -1.919 61.263 63.200 -0.030 0.000 0.908 180 S HN 1.406 nan 8.310 nan 0.000 0.479 181 R N 0.653 121.072 120.500 -0.136 0.000 2.343 181 R HA 0.738 5.076 4.340 -0.003 0.000 0.320 181 R C 0.280 176.407 176.300 -0.287 0.000 0.956 181 R CA -0.079 55.886 56.100 -0.225 0.000 0.836 181 R CB 1.313 31.462 30.300 -0.251 0.000 1.151 181 R HN 0.792 nan 8.270 nan 0.000 0.450 182 c N -0.445 117.928 118.600 -0.379 0.000 3.318 182 c HA 0.568 5.136 4.570 -0.003 0.000 0.322 182 c C -0.067 173.697 174.090 -0.544 0.000 1.398 182 c CA -0.982 55.099 56.329 -0.414 0.000 1.339 182 c CB 0.716 43.028 42.510 -0.330 0.000 1.668 182 c HN 1.073 nan 8.230 nan 0.000 0.462 183 W N 0.931 122.091 121.300 -0.234 0.000 2.993 183 W HA 0.536 5.193 4.660 -0.005 0.000 0.290 183 W C 1.129 177.521 176.519 -0.211 0.000 1.203 183 W CA 0.716 57.974 57.345 -0.145 0.000 1.582 183 W CB 0.556 29.951 29.460 -0.108 0.000 1.033 183 W HN 1.227 nan 8.180 nan 0.000 0.594 184 G N 0.102 108.732 108.800 -0.284 0.000 2.687 184 G HA2 0.235 4.193 3.960 -0.003 0.000 0.291 184 G HA3 0.235 4.193 3.960 -0.003 0.000 0.291 184 G C -0.091 174.441 174.900 -0.613 0.000 1.420 184 G CA -0.590 44.276 45.100 -0.390 0.000 0.796 184 G HN 0.117 nan 8.290 nan 0.000 0.485 185 E N -0.375 119.636 120.200 -0.314 0.000 2.502 185 E HA 0.133 4.481 4.350 -0.003 0.000 0.194 185 E C 1.151 177.682 176.600 -0.116 0.000 1.062 185 E CA 0.298 56.592 56.400 -0.176 0.000 0.867 185 E CB 0.379 30.113 29.700 0.058 0.000 0.888 185 E HN 0.227 nan 8.360 nan 0.000 0.510 186 S N 1.045 116.680 115.700 -0.109 0.000 2.632 186 S HA 0.106 4.574 4.470 -0.003 0.000 0.271 186 S C 1.215 175.770 174.600 -0.075 0.000 1.260 186 S CA -0.154 58.002 58.200 -0.072 0.000 1.010 186 S CB 1.396 64.565 63.200 -0.051 0.000 0.965 186 S HN 0.244 nan 8.310 nan 0.000 0.534 187 S N 1.609 117.276 115.700 -0.055 0.000 2.561 187 S HA 0.105 4.573 4.470 -0.003 0.000 0.225 187 S C 0.778 175.355 174.600 -0.038 0.000 0.977 187 S CA 0.405 58.577 58.200 -0.048 0.000 0.926 187 S CB -0.380 62.797 63.200 -0.038 0.000 0.769 187 S HN 0.812 nan 8.310 nan 0.000 0.533 188 E N 0.559 120.738 120.200 -0.036 0.000 2.419 188 E HA 0.127 4.475 4.350 -0.003 0.000 0.190 188 E C -0.248 176.342 176.600 -0.016 0.000 1.040 188 E CA -0.085 56.299 56.400 -0.026 0.000 0.900 188 E CB 0.281 29.964 29.700 -0.028 0.000 1.054 188 E HN 0.431 nan 8.360 nan 0.000 0.462 189 D N -0.262 120.128 120.400 -0.016 0.000 2.513 189 D HA 0.069 4.707 4.640 -0.003 0.000 0.222 189 D C -0.045 176.305 176.300 0.083 0.000 1.210 189 D CA -0.078 53.940 54.000 0.030 0.000 0.825 189 D CB 0.119 40.902 40.800 -0.028 0.000 1.037 189 D HN 0.125 nan 8.370 nan 0.000 0.506 190 c N 1.310 119.925 118.600 0.025 0.000 2.689 190 c HA 0.124 4.692 4.570 -0.003 0.000 0.409 190 c C 1.102 175.240 174.090 0.079 0.000 1.293 190 c CA -0.671 55.651 56.329 -0.012 0.000 2.136 190 c CB 0.076 42.564 42.510 -0.036 0.000 2.719 190 c HN 0.276 nan 8.230 nan 0.000 0.644 191 Q N 1.551 121.315 119.800 -0.060 0.000 2.289 191 Q HA 0.215 4.553 4.340 -0.003 0.000 0.273 191 Q C 0.371 176.393 176.000 0.037 0.000 1.029 191 Q CA 0.256 56.063 55.803 0.007 0.000 0.896 191 Q CB 0.654 29.239 28.738 -0.255 0.000 1.182 191 Q HN 0.899 nan 8.270 nan 0.000 0.385 192 S N 0.000 115.759 115.700 0.098 0.000 2.498 192 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 192 S CA 0.000 58.222 58.200 0.037 0.000 1.107 192 S CB 0.000 63.219 63.200 0.032 0.000 0.593 192 S HN 0.000 nan 8.310 nan 0.000 0.517