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 1gsh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKLGIVMDP IANINIKKDS SFAMLLEAQR RGYELHYMEM GDLYLINGEA DATA SEQUENCE RAHTRTLNVK QNYEEWFSFV GEQDLPLADL DVILMRKDPP FDTEFIYATY DATA SEQUENCE ILERAEEKGT LIVNKPQSLR DCNEKLFTAW FSDLTPETLV TRNKAQLKAF DATA SEQUENCE WEKHSDIILK PLDXXXXASI FRVKEGDPNL GVIAETLTEH GTRYCMAQNY DATA SEQUENCE LPAIKDGDKR VLVVDGEPVP YCLARXXXXX XXXXXXXXXX XGEPRPLTES DATA SEQUENCE DWKIARQIGP TLKEKGLIFV GLDIIGDRLT EINVTSPTCI REIEAEFPVS DATA SEQUENCE ITGMLMDAIE ARLQQQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.257 176.300 -0.072 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 I N 1.778 122.239 120.570 -0.182 0.000 2.474 2 I HA 0.287 4.457 4.170 -0.001 0.000 0.287 2 I C 0.183 176.179 176.117 -0.202 0.000 1.048 2 I CA -0.222 60.874 61.300 -0.340 0.000 1.383 2 I CB 0.832 38.313 38.000 -0.863 0.000 1.412 2 I HN 0.462 nan 8.210 nan 0.000 0.531 3 K N 6.442 126.773 120.400 -0.115 0.000 2.316 3 K HA 0.417 4.736 4.320 -0.001 0.000 0.267 3 K C -1.086 175.508 176.600 -0.010 0.000 1.025 3 K CA -0.694 55.602 56.287 0.014 0.000 0.896 3 K CB 1.549 34.061 32.500 0.020 0.000 1.124 3 K HN 0.312 nan 8.250 nan 0.000 0.451 4 L N 2.823 124.095 121.223 0.082 0.000 2.282 4 L HA 0.582 4.922 4.340 -0.001 0.000 0.288 4 L C -0.245 176.712 176.870 0.146 0.000 1.033 4 L CA 0.117 55.018 54.840 0.102 0.000 0.807 4 L CB 1.009 43.203 42.059 0.224 0.000 1.209 4 L HN 0.717 nan 8.230 nan 0.000 0.423 5 G N 5.237 114.085 108.800 0.080 0.000 2.432 5 G HA2 0.652 4.612 3.960 -0.001 0.000 0.331 5 G HA3 0.652 4.612 3.960 -0.001 0.000 0.331 5 G C -1.447 173.488 174.900 0.058 0.000 1.170 5 G CA -0.520 44.627 45.100 0.077 0.000 0.943 5 G HN 0.681 nan 8.290 nan 0.000 0.483 6 I N 1.006 121.604 120.570 0.048 0.000 2.607 6 I HA 0.497 4.666 4.170 -0.001 0.000 0.290 6 I C -1.163 174.921 176.117 -0.054 0.000 1.129 6 I CA -0.887 60.431 61.300 0.030 0.000 1.042 6 I CB 2.231 40.288 38.000 0.096 0.000 1.242 6 I HN 0.259 nan 8.210 nan 0.000 0.421 7 V N 8.339 128.217 119.914 -0.060 0.000 2.370 7 V HA 0.583 4.703 4.120 -0.001 0.000 0.283 7 V C 0.080 176.133 176.094 -0.067 0.000 1.023 7 V CA -0.334 61.896 62.300 -0.117 0.000 0.857 7 V CB 1.227 32.981 31.823 -0.115 0.000 0.985 7 V HN 0.807 nan 8.190 nan 0.000 0.443 8 M N 1.935 121.484 119.600 -0.085 0.000 2.721 8 M HA 0.651 5.131 4.480 -0.001 0.000 0.271 8 M C -1.397 174.927 176.300 0.039 0.000 1.259 8 M CA -0.874 54.439 55.300 0.021 0.000 0.835 8 M CB 2.065 34.729 32.600 0.107 0.000 1.689 8 M HN 0.321 nan 8.290 nan 0.000 0.470 9 D N 1.944 122.396 120.400 0.086 0.000 2.400 9 D HA 0.245 4.885 4.640 -0.001 0.000 0.238 9 D C -2.356 174.032 176.300 0.147 0.000 1.157 9 D CA -0.393 53.666 54.000 0.099 0.000 0.889 9 D CB 0.440 41.298 40.800 0.097 0.000 1.199 9 D HN 0.364 nan 8.370 nan 0.000 0.436 10 P HA -0.030 nan 4.420 nan 0.000 0.258 10 P C 0.895 178.271 177.300 0.127 0.000 1.172 10 P CA 0.231 63.444 63.100 0.189 0.000 0.762 10 P CB 0.363 32.149 31.700 0.144 0.000 0.764 11 I N 3.706 124.313 120.570 0.061 0.000 2.454 11 I HA -0.275 3.895 4.170 -0.001 0.000 0.254 11 I C 1.698 177.741 176.117 -0.125 0.000 1.156 11 I CA 1.287 62.503 61.300 -0.141 0.000 1.433 11 I CB 0.045 37.693 38.000 -0.587 0.000 1.082 11 I HN 0.339 nan 8.210 nan 0.000 0.432 12 A N 0.023 122.739 122.820 -0.173 0.000 2.216 12 A HA -0.123 4.197 4.320 -0.001 0.000 0.214 12 A C 1.529 179.307 177.584 0.323 0.000 1.160 12 A CA 1.462 53.569 52.037 0.117 0.000 0.725 12 A CB -0.799 18.277 19.000 0.128 0.000 0.784 12 A HN 0.657 nan 8.150 nan 0.000 0.472 13 N N -0.729 118.105 118.700 0.222 0.000 2.177 13 N HA 0.260 5.000 4.740 -0.001 0.000 0.218 13 N C 0.347 175.918 175.510 0.101 0.000 1.182 13 N CA -0.181 52.975 53.050 0.176 0.000 0.882 13 N CB 0.440 38.998 38.487 0.118 0.000 1.052 13 N HN 0.691 nan 8.380 nan 0.000 0.519 14 I N -2.106 118.503 120.570 0.066 0.000 3.156 14 I HA 0.318 4.488 4.170 -0.001 0.000 0.306 14 I C -0.063 175.891 176.117 -0.270 0.000 1.048 14 I CA -0.619 60.631 61.300 -0.084 0.000 1.207 14 I CB 0.636 38.574 38.000 -0.103 0.000 1.456 14 I HN -0.152 nan 8.210 nan 0.000 0.616 15 N N 2.844 121.386 118.700 -0.264 0.000 2.558 15 N HA 0.293 5.033 4.740 -0.001 0.000 0.242 15 N C 0.421 175.698 175.510 -0.388 0.000 0.979 15 N CA -0.780 52.082 53.050 -0.313 0.000 0.931 15 N CB 0.969 39.364 38.487 -0.154 0.000 1.122 15 N HN 0.808 nan 8.380 nan 0.000 0.508 16 I N 0.270 120.435 120.570 -0.675 0.000 3.083 16 I HA -0.031 4.138 4.170 -0.001 0.000 0.273 16 I C 1.279 177.236 176.117 -0.266 0.000 1.297 16 I CA 0.742 61.602 61.300 -0.733 0.000 1.452 16 I CB 0.092 37.285 38.000 -1.345 0.000 1.078 16 I HN 0.221 nan 8.210 nan 0.000 0.484 17 K N 2.076 122.410 120.400 -0.110 0.000 2.217 17 K HA -0.050 4.270 4.320 -0.001 0.000 0.202 17 K C 1.635 178.237 176.600 0.004 0.000 1.051 17 K CA 1.461 57.762 56.287 0.022 0.000 0.952 17 K CB 0.095 32.627 32.500 0.054 0.000 0.736 17 K HN 0.598 nan 8.250 nan 0.000 0.453 18 K N -0.645 119.740 120.400 -0.025 0.000 2.477 18 K HA 0.122 4.442 4.320 -0.001 0.000 0.208 18 K C -0.492 176.119 176.600 0.018 0.000 1.117 18 K CA -0.231 56.058 56.287 0.003 0.000 1.039 18 K CB 0.406 32.904 32.500 -0.003 0.000 0.937 18 K HN -0.161 nan 8.250 nan 0.000 0.570 19 D N 1.379 121.780 120.400 0.002 0.000 2.371 19 D HA 0.099 4.739 4.640 -0.001 0.000 0.256 19 D C 0.368 176.731 176.300 0.105 0.000 1.193 19 D CA 0.107 54.132 54.000 0.043 0.000 0.881 19 D CB 1.337 42.143 40.800 0.010 0.000 1.143 19 D HN 0.065 nan 8.370 nan 0.000 0.473 20 S N 1.328 117.088 115.700 0.101 0.000 2.406 20 S HA -0.108 4.362 4.470 -0.001 0.000 0.228 20 S C 1.991 176.639 174.600 0.081 0.000 1.020 20 S CA 0.371 58.630 58.200 0.098 0.000 0.965 20 S CB 0.079 63.357 63.200 0.130 0.000 0.798 20 S HN 0.483 nan 8.310 nan 0.000 0.488 21 S N 1.241 117.006 115.700 0.109 0.000 2.368 21 S HA -0.058 4.412 4.470 -0.001 0.000 0.225 21 S C 1.495 176.167 174.600 0.119 0.000 1.030 21 S CA 1.026 59.288 58.200 0.102 0.000 0.999 21 S CB -0.401 62.881 63.200 0.138 0.000 0.844 21 S HN 0.568 nan 8.310 nan 0.000 0.459 22 F N 2.371 122.324 119.950 0.006 0.000 2.186 22 F HA -0.040 4.487 4.527 -0.001 0.000 0.299 22 F C 2.308 178.096 175.800 -0.020 0.000 1.090 22 F CA 0.816 58.816 58.000 -0.002 0.000 1.307 22 F CB -0.609 38.370 39.000 -0.034 0.000 1.019 22 F HN 0.174 nan 8.300 nan 0.000 0.489 23 A N 0.147 123.005 122.820 0.064 0.000 1.933 23 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 23 A C 2.253 179.765 177.584 -0.119 0.000 1.175 23 A CA 1.858 53.875 52.037 -0.033 0.000 0.628 23 A CB -0.706 18.307 19.000 0.021 0.000 0.814 23 A HN 0.479 nan 8.150 nan 0.000 0.444 24 M N -0.675 118.859 119.600 -0.110 0.000 2.132 24 M HA -0.059 4.421 4.480 -0.001 0.000 0.263 24 M C 2.065 178.270 176.300 -0.157 0.000 1.065 24 M CA 1.260 56.476 55.300 -0.140 0.000 1.122 24 M CB -0.484 32.041 32.600 -0.126 0.000 1.365 24 M HN 0.354 nan 8.290 nan 0.000 0.411 25 L N 0.021 121.143 121.223 -0.168 0.000 2.083 25 L HA -0.211 4.129 4.340 -0.001 0.000 0.209 25 L C 2.349 179.055 176.870 -0.273 0.000 1.083 25 L CA 1.091 55.816 54.840 -0.191 0.000 0.752 25 L CB -0.684 41.261 42.059 -0.189 0.000 0.899 25 L HN 0.339 nan 8.230 nan 0.000 0.433 26 L N -0.437 120.558 121.223 -0.380 0.000 2.046 26 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 26 L C 2.653 179.387 176.870 -0.228 0.000 1.077 26 L CA 1.016 55.663 54.840 -0.321 0.000 0.747 26 L CB -0.399 41.466 42.059 -0.322 0.000 0.896 26 L HN 0.244 nan 8.230 nan 0.000 0.432 27 E N 0.611 120.681 120.200 -0.216 0.000 2.072 27 E HA -0.183 4.166 4.350 -0.001 0.000 0.191 27 E C 2.109 178.519 176.600 -0.317 0.000 0.985 27 E CA 1.522 57.794 56.400 -0.214 0.000 0.801 27 E CB -0.107 29.484 29.700 -0.183 0.000 0.750 27 E HN 0.349 nan 8.360 nan 0.000 0.452 28 A N 0.427 123.027 122.820 -0.366 0.000 1.930 28 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 28 A C 2.238 179.539 177.584 -0.473 0.000 1.175 28 A CA 1.756 53.414 52.037 -0.631 0.000 0.627 28 A CB -0.656 18.154 19.000 -0.317 0.000 0.815 28 A HN 0.429 nan 8.150 nan 0.000 0.443 29 Q N -0.659 118.994 119.800 -0.245 0.000 2.123 29 Q HA -0.126 4.213 4.340 -0.001 0.000 0.199 29 Q C 2.285 178.201 176.000 -0.140 0.000 0.966 29 Q CA 1.262 56.979 55.803 -0.143 0.000 0.845 29 Q CB -0.134 28.532 28.738 -0.119 0.000 0.907 29 Q HN 0.648 nan 8.270 nan 0.000 0.439 30 R N 0.072 120.472 120.500 -0.166 0.000 2.152 30 R HA -0.069 4.271 4.340 -0.001 0.000 0.232 30 R C 1.519 177.745 176.300 -0.123 0.000 1.117 30 R CA 1.044 57.069 56.100 -0.125 0.000 0.981 30 R CB 0.138 30.365 30.300 -0.121 0.000 0.870 30 R HN 0.190 nan 8.270 nan 0.000 0.451 31 R N -1.033 119.344 120.500 -0.206 0.000 2.310 31 R HA 0.095 4.435 4.340 -0.001 0.000 0.202 31 R C 0.756 177.046 176.300 -0.017 0.000 0.933 31 R CA 0.568 56.575 56.100 -0.155 0.000 1.054 31 R CB 0.623 30.730 30.300 -0.323 0.000 0.985 31 R HN 0.420 nan 8.270 nan 0.000 0.489 32 G N 0.557 109.349 108.800 -0.013 0.000 2.137 32 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.237 32 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.237 32 G C -0.212 174.809 174.900 0.202 0.000 1.002 32 G CA -0.340 44.805 45.100 0.075 0.000 0.702 32 G HN 0.159 nan 8.290 nan 0.000 0.515 33 Y N 0.561 120.859 120.300 -0.004 0.000 2.379 33 Y HA 0.415 4.964 4.550 -0.000 0.000 0.337 33 Y C 1.008 176.917 175.900 0.014 0.000 1.238 33 Y CA -1.263 56.842 58.100 0.008 0.000 1.405 33 Y CB 0.534 38.999 38.460 0.008 0.000 1.310 33 Y HN 0.385 nan 8.280 nan 0.000 0.569 34 E N 3.092 123.400 120.200 0.179 0.000 2.194 34 E HA 0.348 4.698 4.350 -0.001 0.000 0.284 34 E C -1.396 175.292 176.600 0.147 0.000 1.035 34 E CA -0.374 56.096 56.400 0.116 0.000 0.836 34 E CB 0.342 30.105 29.700 0.106 0.000 1.070 34 E HN 0.524 nan 8.360 nan 0.000 0.401 35 L N 5.021 126.287 121.223 0.071 0.000 2.307 35 L HA 0.385 4.724 4.340 -0.001 0.000 0.282 35 L C 0.038 176.904 176.870 -0.007 0.000 1.051 35 L CA -0.708 54.193 54.840 0.101 0.000 0.804 35 L CB 1.126 43.240 42.059 0.092 0.000 1.197 35 L HN 0.500 nan 8.230 nan 0.000 0.431 36 H N 2.657 121.790 119.070 0.105 0.000 2.708 36 H HA 0.184 4.740 4.556 -0.000 0.000 0.320 36 H C -1.354 174.042 175.328 0.113 0.000 0.991 36 H CA -0.551 55.550 56.048 0.089 0.000 1.243 36 H CB 2.027 31.803 29.762 0.023 0.000 1.446 36 H HN 0.473 nan 8.280 nan 0.000 0.502 37 Y N 5.946 126.312 120.300 0.111 0.000 2.316 37 Y HA 0.302 4.852 4.550 -0.001 0.000 0.331 37 Y C -0.240 175.665 175.900 0.008 0.000 1.083 37 Y CA -0.533 57.621 58.100 0.090 0.000 1.206 37 Y CB 0.540 39.117 38.460 0.195 0.000 1.195 37 Y HN 0.572 nan 8.280 nan 0.000 0.497 38 M N 3.424 122.604 119.600 -0.700 0.000 2.520 38 M HA 0.593 5.073 4.480 -0.001 0.000 0.283 38 M C -1.900 174.031 176.300 -0.615 0.000 1.237 38 M CA -0.848 54.096 55.300 -0.592 0.000 0.885 38 M CB 2.690 35.141 32.600 -0.248 0.000 1.727 38 M HN 0.528 nan 8.290 nan 0.000 0.468 39 E N 1.213 121.185 120.200 -0.380 0.000 2.259 39 E HA 0.452 4.801 4.350 -0.001 0.000 0.257 39 E C 0.591 177.124 176.600 -0.111 0.000 0.998 39 E CA -0.984 55.295 56.400 -0.202 0.000 0.866 39 E CB 1.571 31.216 29.700 -0.091 0.000 1.220 39 E HN 0.682 nan 8.360 nan 0.000 0.415 40 M N 0.316 119.872 119.600 -0.074 0.000 2.106 40 M HA -0.112 4.368 4.480 -0.001 0.000 0.259 40 M C 1.955 178.244 176.300 -0.019 0.000 1.068 40 M CA 1.727 56.990 55.300 -0.060 0.000 1.100 40 M CB -1.242 31.327 32.600 -0.052 0.000 1.351 40 M HN 0.795 nan 8.290 nan 0.000 0.404 41 G N -0.221 108.579 108.800 -0.000 0.000 2.559 41 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.216 41 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.216 41 G C 1.058 175.984 174.900 0.045 0.000 1.126 41 G CA 0.579 45.692 45.100 0.022 0.000 0.778 41 G HN 0.410 nan 8.290 nan 0.000 0.543 42 D N -0.028 120.400 120.400 0.047 0.000 2.333 42 D HA 0.082 4.722 4.640 -0.001 0.000 0.208 42 D C 1.100 177.501 176.300 0.167 0.000 0.984 42 D CA 0.089 54.154 54.000 0.108 0.000 0.873 42 D CB 0.347 41.184 40.800 0.061 0.000 0.935 42 D HN 0.252 nan 8.370 nan 0.000 0.521 43 L N 1.115 122.399 121.223 0.102 0.000 2.350 43 L HA 0.285 4.624 4.340 -0.001 0.000 0.275 43 L C -0.208 176.779 176.870 0.196 0.000 1.099 43 L CA -0.689 54.200 54.840 0.081 0.000 0.808 43 L CB 0.489 42.544 42.059 -0.007 0.000 1.149 43 L HN 0.000 nan 8.230 nan 0.000 0.442 44 Y N 1.729 122.022 120.300 -0.011 0.000 2.744 44 Y HA 0.804 5.354 4.550 -0.001 0.000 0.330 44 Y C -1.813 174.082 175.900 -0.008 0.000 1.263 44 Y CA -1.618 56.476 58.100 -0.010 0.000 1.065 44 Y CB 1.328 39.782 38.460 -0.010 0.000 1.306 44 Y HN 0.290 nan 8.280 nan 0.000 0.459 45 L N 2.477 123.762 121.223 0.105 0.000 2.438 45 L HA 0.692 5.032 4.340 -0.001 0.000 0.270 45 L C -1.849 175.072 176.870 0.085 0.000 0.972 45 L CA -0.747 54.087 54.840 -0.011 0.000 0.831 45 L CB 1.744 43.809 42.059 0.009 0.000 1.273 45 L HN 0.722 nan 8.230 nan 0.000 0.405 46 I N 4.883 125.475 120.570 0.036 0.000 2.468 46 I HA 0.496 4.666 4.170 -0.001 0.000 0.285 46 I C -0.338 175.792 176.117 0.022 0.000 1.039 46 I CA 0.108 61.457 61.300 0.081 0.000 1.074 46 I CB 1.075 39.180 38.000 0.176 0.000 1.228 46 I HN 0.670 nan 8.210 nan 0.000 0.436 47 N N 5.842 124.552 118.700 0.016 0.000 2.714 47 N HA -0.212 4.528 4.740 -0.001 0.000 0.252 47 N C 1.017 176.520 175.510 -0.012 0.000 1.014 47 N CA 1.397 54.447 53.050 0.000 0.000 0.735 47 N CB -1.151 37.338 38.487 0.002 0.000 0.924 47 N HN 1.325 nan 8.380 nan 0.000 0.540 48 G N -0.832 107.957 108.800 -0.017 0.000 2.205 48 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.261 48 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.261 48 G C -0.160 174.718 174.900 -0.036 0.000 0.980 48 G CA 0.653 45.737 45.100 -0.026 0.000 0.632 48 G HN 0.689 nan 8.290 nan 0.000 0.533 49 E N 0.726 120.898 120.200 -0.047 0.000 2.216 49 E HA 0.664 5.014 4.350 -0.001 0.000 0.279 49 E C 0.412 176.936 176.600 -0.126 0.000 0.997 49 E CA -0.173 56.183 56.400 -0.073 0.000 0.817 49 E CB 1.001 30.662 29.700 -0.066 0.000 1.096 49 E HN 0.671 nan 8.360 nan 0.000 0.393 50 A N 5.259 127.997 122.820 -0.136 0.000 2.328 50 A HA 0.533 4.853 4.320 -0.001 0.000 0.284 50 A C -0.383 177.035 177.584 -0.276 0.000 1.160 50 A CA -0.384 51.539 52.037 -0.189 0.000 0.818 50 A CB 0.562 19.491 19.000 -0.119 0.000 1.087 50 A HN 0.725 nan 8.150 nan 0.000 0.504 51 R N 0.292 120.503 120.500 -0.481 0.000 2.799 51 R HA 0.795 5.134 4.340 -0.001 0.000 0.270 51 R C -1.065 174.927 176.300 -0.513 0.000 1.010 51 R CA -0.583 55.187 56.100 -0.551 0.000 0.916 51 R CB 2.569 32.375 30.300 -0.823 0.000 1.228 51 R HN 0.974 nan 8.270 nan 0.000 0.469 52 A N 0.321 123.023 122.820 -0.197 0.000 2.606 52 A HA 0.325 4.644 4.320 -0.001 0.000 0.293 52 A C -1.690 175.993 177.584 0.164 0.000 1.082 52 A CA -0.693 51.362 52.037 0.031 0.000 0.685 52 A CB 1.583 20.566 19.000 -0.029 0.000 1.284 52 A HN 0.823 nan 8.150 nan 0.000 0.408 53 H N 1.763 120.912 119.070 0.133 0.000 2.782 53 H HA 0.465 5.021 4.556 -0.001 0.000 0.285 53 H C -0.045 175.300 175.328 0.028 0.000 1.093 53 H CA 0.915 57.009 56.048 0.076 0.000 1.410 53 H CB 0.571 30.363 29.762 0.051 0.000 1.439 53 H HN 0.840 nan 8.280 nan 0.000 0.469 54 T N 2.741 117.096 114.554 -0.333 0.000 2.948 54 T HA 0.580 4.929 4.350 -0.001 0.000 0.285 54 T C -0.114 174.364 174.700 -0.369 0.000 1.019 54 T CA -1.122 60.819 62.100 -0.264 0.000 1.013 54 T CB 2.044 70.946 68.868 0.056 0.000 1.117 54 T HN 0.595 nan 8.240 nan 0.000 0.533 55 R N 0.621 121.000 120.500 -0.201 0.000 2.513 55 R HA 0.539 4.878 4.340 -0.001 0.000 0.301 55 R C -0.539 175.762 176.300 0.002 0.000 0.968 55 R CA -0.465 55.521 56.100 -0.190 0.000 0.872 55 R CB 1.832 31.804 30.300 -0.547 0.000 1.177 55 R HN 0.800 nan 8.270 nan 0.000 0.444 56 T N 3.819 118.360 114.554 -0.023 0.000 2.870 56 T HA 0.243 4.593 4.350 -0.001 0.000 0.300 56 T C -0.429 174.351 174.700 0.134 0.000 0.989 56 T CA -0.141 61.900 62.100 -0.099 0.000 1.139 56 T CB 0.473 69.259 68.868 -0.136 0.000 0.920 56 T HN 0.201 nan 8.240 nan 0.000 0.537 57 L N 3.498 124.793 121.223 0.119 0.000 2.342 57 L HA 0.694 5.033 4.340 -0.001 0.000 0.271 57 L C -0.506 176.411 176.870 0.078 0.000 1.008 57 L CA -0.562 54.399 54.840 0.201 0.000 0.818 57 L CB 2.031 44.248 42.059 0.264 0.000 1.296 57 L HN 0.629 nan 8.230 nan 0.000 0.427 58 N N 2.240 120.967 118.700 0.044 0.000 2.295 58 N HA 0.742 5.482 4.740 -0.001 0.000 0.293 58 N C -1.573 173.948 175.510 0.019 0.000 1.040 58 N CA -0.594 52.459 53.050 0.006 0.000 0.840 58 N CB 1.871 40.345 38.487 -0.022 0.000 1.468 58 N HN 0.512 nan 8.380 nan 0.000 0.478 59 V N 0.030 119.951 119.914 0.011 0.000 2.914 59 V HA 0.830 4.950 4.120 -0.001 0.000 0.314 59 V C -1.102 175.020 176.094 0.045 0.000 1.084 59 V CA -0.841 61.502 62.300 0.073 0.000 0.963 59 V CB 1.704 33.475 31.823 -0.087 0.000 1.025 59 V HN 0.814 nan 8.190 nan 0.000 0.432 60 K N 1.329 121.844 120.400 0.192 0.000 2.578 60 K HA 0.506 4.826 4.320 -0.001 0.000 0.269 60 K C -1.187 175.565 176.600 0.253 0.000 0.941 60 K CA -0.879 55.486 56.287 0.130 0.000 0.847 60 K CB 2.146 34.680 32.500 0.055 0.000 1.397 60 K HN 0.517 nan 8.250 nan 0.000 0.422 61 Q N 1.946 121.829 119.800 0.139 0.000 2.815 61 Q HA 0.128 4.468 4.340 -0.001 0.000 0.235 61 Q C -1.346 174.581 176.000 -0.123 0.000 1.354 61 Q CA 0.430 56.246 55.803 0.023 0.000 0.953 61 Q CB -0.386 28.355 28.738 0.006 0.000 1.613 61 Q HN 0.589 nan 8.270 nan 0.000 0.572 62 N N 1.099 119.736 118.700 -0.105 0.000 2.504 62 N HA 0.156 4.895 4.740 -0.001 0.000 0.280 62 N C -0.503 174.987 175.510 -0.034 0.000 1.052 62 N CA -0.382 52.635 53.050 -0.055 0.000 0.887 62 N CB 0.563 39.073 38.487 0.039 0.000 1.323 62 N HN 0.298 nan 8.380 nan 0.000 0.509 63 Y N 1.469 121.854 120.300 0.142 0.000 2.497 63 Y HA -0.039 4.511 4.550 -0.000 0.000 0.292 63 Y C 1.438 177.521 175.900 0.306 0.000 1.137 63 Y CA 0.644 58.829 58.100 0.142 0.000 1.285 63 Y CB 0.269 38.746 38.460 0.027 0.000 0.991 63 Y HN 0.653 nan 8.280 nan 0.000 0.556 64 E N -0.216 120.178 120.200 0.323 0.000 2.307 64 E HA 0.028 4.378 4.350 -0.001 0.000 0.195 64 E C 0.056 176.684 176.600 0.046 0.000 0.975 64 E CA 0.372 56.888 56.400 0.193 0.000 0.878 64 E CB 0.535 30.295 29.700 0.100 0.000 0.845 64 E HN 0.284 nan 8.360 nan 0.000 0.488 65 E N -0.592 119.627 120.200 0.032 0.000 2.640 65 E HA 0.083 4.433 4.350 -0.001 0.000 0.360 65 E C -0.879 175.650 176.600 -0.118 0.000 1.014 65 E CA -0.237 56.010 56.400 -0.254 0.000 0.757 65 E CB -0.085 29.456 29.700 -0.264 0.000 1.565 65 E HN 0.210 nan 8.360 nan 0.000 0.381 66 W N 4.695 125.931 121.300 -0.106 0.000 3.278 66 W HA 0.311 4.971 4.660 -0.001 0.000 0.308 66 W C -0.081 176.565 176.519 0.213 0.000 1.253 66 W CA -0.438 56.928 57.345 0.035 0.000 1.759 66 W CB 0.028 29.426 29.460 -0.103 0.000 1.093 66 W HN 0.165 nan 8.180 nan 0.000 0.648 67 F N 0.772 120.564 119.950 -0.263 0.000 2.668 67 F HA 0.822 5.349 4.527 -0.001 0.000 0.309 67 F C -0.651 174.862 175.800 -0.478 0.000 1.117 67 F CA -1.947 55.879 58.000 -0.289 0.000 0.951 67 F CB 0.944 39.730 39.000 -0.356 0.000 1.323 67 F HN -0.109 nan 8.300 nan 0.000 0.451 68 S N 0.744 116.155 115.700 -0.482 0.000 2.550 68 S HA 0.779 5.248 4.470 -0.001 0.000 0.270 68 S C -1.865 172.504 174.600 -0.384 0.000 1.145 68 S CA -0.746 57.096 58.200 -0.596 0.000 0.852 68 S CB 1.553 64.539 63.200 -0.357 0.000 1.119 68 S HN 0.581 nan 8.310 nan 0.000 0.465 69 F N 1.535 121.474 119.950 -0.018 0.000 2.420 69 F HA 0.544 5.071 4.527 -0.000 0.000 0.342 69 F C 1.112 176.907 175.800 -0.009 0.000 1.113 69 F CA -1.306 56.706 58.000 0.019 0.000 1.059 69 F CB 1.945 40.977 39.000 0.053 0.000 1.128 69 F HN 0.602 nan 8.300 nan 0.000 0.475 70 V N 0.101 120.130 119.914 0.192 0.000 3.276 70 V HA 0.833 4.953 4.120 -0.001 0.000 0.319 70 V C 0.327 176.466 176.094 0.076 0.000 1.427 70 V CA 0.256 62.610 62.300 0.089 0.000 1.102 70 V CB -0.051 31.796 31.823 0.041 0.000 1.020 70 V HN 0.919 nan 8.190 nan 0.000 0.456 71 G N -0.240 108.618 108.800 0.097 0.000 2.338 71 G HA2 0.519 4.479 3.960 -0.001 0.000 0.295 71 G HA3 0.519 4.479 3.960 -0.001 0.000 0.295 71 G C -1.970 172.954 174.900 0.039 0.000 1.461 71 G CA -0.284 44.851 45.100 0.058 0.000 0.817 71 G HN 0.338 nan 8.290 nan 0.000 0.556 72 E N -0.298 119.924 120.200 0.036 0.000 2.335 72 E HA 0.544 4.894 4.350 -0.001 0.000 0.280 72 E C -1.118 175.519 176.600 0.062 0.000 0.918 72 E CA -0.701 55.714 56.400 0.024 0.000 0.765 72 E CB 1.812 31.565 29.700 0.087 0.000 1.218 72 E HN 0.735 nan 8.360 nan 0.000 0.425 73 Q N 3.010 122.838 119.800 0.048 0.000 2.687 73 Q HA 0.321 4.661 4.340 -0.001 0.000 0.295 73 Q C -1.675 174.404 176.000 0.132 0.000 0.920 73 Q CA -0.911 54.952 55.803 0.100 0.000 0.766 73 Q CB 1.520 30.309 28.738 0.085 0.000 1.467 73 Q HN 0.547 nan 8.270 nan 0.000 0.415 74 D N 1.536 122.020 120.400 0.139 0.000 2.344 74 D HA 0.561 5.201 4.640 -0.001 0.000 0.239 74 D C -1.081 175.268 176.300 0.081 0.000 1.064 74 D CA -0.303 53.790 54.000 0.155 0.000 0.829 74 D CB 0.951 41.855 40.800 0.172 0.000 1.129 74 D HN 0.438 nan 8.370 nan 0.000 0.506 75 L N 1.769 123.012 121.223 0.035 0.000 2.409 75 L HA 0.704 5.044 4.340 -0.001 0.000 0.255 75 L C -2.875 173.954 176.870 -0.069 0.000 1.027 75 L CA -2.234 52.594 54.840 -0.021 0.000 0.834 75 L CB 1.141 43.165 42.059 -0.058 0.000 1.426 75 L HN 0.070 nan 8.230 nan 0.000 0.411 76 P HA 0.192 nan 4.420 nan 0.000 0.271 76 P C 0.607 177.835 177.300 -0.120 0.000 1.216 76 P CA -0.159 62.875 63.100 -0.111 0.000 0.771 76 P CB 1.163 32.814 31.700 -0.083 0.000 0.864 77 L N 2.480 123.623 121.223 -0.134 0.000 2.275 77 L HA -0.154 4.185 4.340 -0.001 0.000 0.215 77 L C 2.441 179.247 176.870 -0.106 0.000 1.119 77 L CA 1.443 56.207 54.840 -0.126 0.000 0.790 77 L CB -0.797 41.190 42.059 -0.120 0.000 0.919 77 L HN 0.402 nan 8.230 nan 0.000 0.443 78 A N -0.447 122.319 122.820 -0.091 0.000 2.125 78 A HA -0.196 4.124 4.320 -0.001 0.000 0.219 78 A C 1.664 179.203 177.584 -0.075 0.000 1.156 78 A CA 1.485 53.478 52.037 -0.073 0.000 0.671 78 A CB -0.356 18.608 19.000 -0.061 0.000 0.794 78 A HN 0.301 nan 8.150 nan 0.000 0.459 79 D N -0.422 119.924 120.400 -0.090 0.000 2.312 79 D HA 0.082 4.721 4.640 -0.001 0.000 0.211 79 D C 0.479 176.711 176.300 -0.114 0.000 0.964 79 D CA 0.489 54.433 54.000 -0.093 0.000 0.877 79 D CB -0.034 40.706 40.800 -0.100 0.000 0.924 79 D HN 0.418 nan 8.370 nan 0.000 0.515 80 L N 0.706 121.851 121.223 -0.130 0.000 2.343 80 L HA 0.210 4.549 4.340 -0.001 0.000 0.275 80 L C 1.128 177.941 176.870 -0.094 0.000 1.056 80 L CA -0.670 54.090 54.840 -0.133 0.000 0.804 80 L CB 1.467 43.434 42.059 -0.154 0.000 1.203 80 L HN -0.243 nan 8.230 nan 0.000 0.440 81 D N 0.761 121.106 120.400 -0.091 0.000 2.162 81 D HA -0.006 4.634 4.640 -0.001 0.000 0.203 81 D C 0.169 176.425 176.300 -0.075 0.000 0.967 81 D CA 1.259 55.206 54.000 -0.088 0.000 0.840 81 D CB 0.782 41.510 40.800 -0.121 0.000 0.972 81 D HN 0.172 nan 8.370 nan 0.000 0.482 82 V N 0.669 120.543 119.914 -0.068 0.000 2.817 82 V HA 0.364 4.483 4.120 -0.001 0.000 0.303 82 V C -1.715 174.366 176.094 -0.021 0.000 1.151 82 V CA -0.748 61.528 62.300 -0.040 0.000 0.929 82 V CB 2.105 33.905 31.823 -0.039 0.000 1.030 82 V HN -0.143 nan 8.190 nan 0.000 0.427 83 I N 6.733 127.294 120.570 -0.015 0.000 2.433 83 I HA 0.481 4.650 4.170 -0.001 0.000 0.292 83 I C -0.594 175.528 176.117 0.008 0.000 1.001 83 I CA -0.629 60.666 61.300 -0.008 0.000 1.119 83 I CB 1.905 39.886 38.000 -0.030 0.000 1.289 83 I HN 0.413 nan 8.210 nan 0.000 0.438 84 L N 6.372 127.608 121.223 0.021 0.000 2.257 84 L HA 0.412 4.751 4.340 -0.001 0.000 0.290 84 L C -0.132 176.756 176.870 0.029 0.000 1.044 84 L CA -0.498 54.362 54.840 0.034 0.000 0.810 84 L CB 1.157 43.240 42.059 0.039 0.000 1.193 84 L HN 0.549 nan 8.230 nan 0.000 0.425 85 M N 4.683 124.306 119.600 0.039 0.000 2.135 85 M HA 0.228 4.707 4.480 -0.001 0.000 0.345 85 M C 0.044 176.397 176.300 0.088 0.000 1.340 85 M CA 0.386 55.704 55.300 0.031 0.000 1.162 85 M CB 0.017 32.633 32.600 0.027 0.000 1.570 85 M HN 0.334 nan 8.290 nan 0.000 0.454 86 R N 2.905 123.451 120.500 0.077 0.000 2.662 86 R HA 0.208 4.547 4.340 -0.001 0.000 0.396 86 R C -0.427 175.952 176.300 0.132 0.000 1.096 86 R CA -0.451 55.720 56.100 0.118 0.000 1.081 86 R CB -0.117 30.245 30.300 0.104 0.000 1.382 86 R HN 0.487 nan 8.270 nan 0.000 0.580 87 K N 1.918 122.401 120.400 0.138 0.000 2.412 87 K HA 0.015 4.335 4.320 -0.001 0.000 0.281 87 K C -0.307 176.469 176.600 0.294 0.000 1.027 87 K CA 0.148 56.538 56.287 0.172 0.000 0.989 87 K CB 0.345 32.872 32.500 0.046 0.000 0.935 87 K HN -0.090 nan 8.250 nan 0.000 0.475 88 D N 4.955 125.480 120.400 0.209 0.000 2.362 88 D HA 0.156 4.795 4.640 -0.001 0.000 0.242 88 D C -2.151 174.268 176.300 0.200 0.000 1.132 88 D CA -1.401 52.705 54.000 0.176 0.000 0.907 88 D CB 0.449 41.320 40.800 0.118 0.000 1.195 88 D HN 0.429 nan 8.370 nan 0.000 0.429 89 P HA 0.083 nan 4.420 nan 0.000 0.268 89 P C -2.204 175.145 177.300 0.083 0.000 1.208 89 P CA -0.644 62.493 63.100 0.062 0.000 0.777 89 P CB -0.266 31.440 31.700 0.010 0.000 0.875 90 P HA 0.128 nan 4.420 nan 0.000 0.275 90 P C -0.901 176.426 177.300 0.045 0.000 1.228 90 P CA -0.169 62.964 63.100 0.056 0.000 0.786 90 P CB 0.371 32.098 31.700 0.045 0.000 0.927 91 F N 3.965 123.798 119.950 -0.195 0.000 2.439 91 F HA 0.175 4.702 4.527 -0.001 0.000 0.356 91 F C 0.157 175.880 175.800 -0.129 0.000 1.161 91 F CA -0.318 57.488 58.000 -0.323 0.000 1.151 91 F CB -0.378 38.401 39.000 -0.369 0.000 1.222 91 F HN 0.264 nan 8.300 nan 0.000 0.558 92 D N 1.295 121.462 120.400 -0.389 0.000 2.689 92 D HA 0.229 4.869 4.640 -0.001 0.000 0.255 92 D C 0.935 176.951 176.300 -0.473 0.000 1.113 92 D CA -0.103 53.706 54.000 -0.318 0.000 1.115 92 D CB 0.330 41.060 40.800 -0.117 0.000 1.334 92 D HN 0.267 nan 8.370 nan 0.000 0.621 93 T N -2.552 111.770 114.554 -0.388 0.000 2.867 93 T HA -0.112 4.237 4.350 -0.001 0.000 0.268 93 T C 1.236 175.459 174.700 -0.795 0.000 1.057 93 T CA 0.849 62.579 62.100 -0.617 0.000 1.136 93 T CB -0.244 68.343 68.868 -0.469 0.000 0.874 93 T HN 0.319 nan 8.240 nan 0.000 0.466 94 E N 0.643 120.645 120.200 -0.330 0.000 2.110 94 E HA -0.018 4.331 4.350 -0.001 0.000 0.193 94 E C 1.718 178.234 176.600 -0.140 0.000 0.988 94 E CA 0.718 57.056 56.400 -0.103 0.000 0.804 94 E CB -0.537 29.171 29.700 0.014 0.000 0.745 94 E HN 0.574 nan 8.360 nan 0.000 0.458 95 F N 1.265 121.041 119.950 -0.289 0.000 2.102 95 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 95 F C 2.260 177.859 175.800 -0.336 0.000 1.105 95 F CA 1.054 58.908 58.000 -0.244 0.000 1.239 95 F CB -0.299 38.548 39.000 -0.255 0.000 0.991 95 F HN -0.098 nan 8.300 nan 0.000 0.474 96 I N -1.029 119.354 120.570 -0.312 0.000 2.264 96 I HA -0.364 3.806 4.170 -0.001 0.000 0.248 96 I C 2.072 177.853 176.117 -0.559 0.000 1.111 96 I CA 1.193 62.220 61.300 -0.455 0.000 1.382 96 I CB -0.587 37.061 38.000 -0.587 0.000 1.060 96 I HN 0.120 nan 8.210 nan 0.000 0.418 97 Y N 0.482 120.638 120.300 -0.240 0.000 2.242 97 Y HA -0.143 4.406 4.550 -0.000 0.000 0.291 97 Y C 2.598 178.432 175.900 -0.111 0.000 1.137 97 Y CA 0.622 58.670 58.100 -0.086 0.000 1.181 97 Y CB -1.342 37.140 38.460 0.038 0.000 0.989 97 Y HN 0.113 nan 8.280 nan 0.000 0.527 98 A N -0.762 122.036 122.820 -0.036 0.000 1.972 98 A HA -0.187 4.133 4.320 -0.001 0.000 0.219 98 A C 2.370 179.876 177.584 -0.131 0.000 1.169 98 A CA 2.095 54.069 52.037 -0.105 0.000 0.635 98 A CB -1.222 17.630 19.000 -0.248 0.000 0.810 98 A HN 0.408 nan 8.150 nan 0.000 0.446 99 T N -1.151 113.284 114.554 -0.198 0.000 2.759 99 T HA -0.158 4.192 4.350 -0.001 0.000 0.269 99 T C 1.609 176.266 174.700 -0.071 0.000 1.042 99 T CA 1.902 63.909 62.100 -0.154 0.000 1.140 99 T CB -0.418 68.341 68.868 -0.182 0.000 0.864 99 T HN 0.617 nan 8.240 nan 0.000 0.455 100 Y N 0.532 120.862 120.300 0.051 0.000 2.314 100 Y HA 0.189 4.739 4.550 -0.000 0.000 0.293 100 Y C 2.090 177.996 175.900 0.010 0.000 1.129 100 Y CA -0.303 57.822 58.100 0.042 0.000 1.201 100 Y CB -0.600 37.901 38.460 0.068 0.000 0.999 100 Y HN 0.259 nan 8.280 nan 0.000 0.541 101 I N -0.661 119.993 120.570 0.141 0.000 2.202 101 I HA -0.280 3.890 4.170 -0.001 0.000 0.242 101 I C 2.051 178.171 176.117 0.004 0.000 1.091 101 I CA 1.242 62.570 61.300 0.047 0.000 1.368 101 I CB -0.480 37.530 38.000 0.016 0.000 1.058 101 I HN 0.154 nan 8.210 nan 0.000 0.410 102 L N 0.324 121.540 121.223 -0.011 0.000 2.083 102 L HA -0.220 4.120 4.340 -0.001 0.000 0.209 102 L C 2.534 179.404 176.870 -0.002 0.000 1.083 102 L CA 1.368 56.193 54.840 -0.024 0.000 0.752 102 L CB -0.573 41.462 42.059 -0.040 0.000 0.899 102 L HN 0.305 nan 8.230 nan 0.000 0.433 103 E N 0.095 120.314 120.200 0.032 0.000 2.204 103 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 103 E C 2.306 178.924 176.600 0.029 0.000 0.989 103 E CA 0.605 57.031 56.400 0.044 0.000 0.824 103 E CB 0.209 29.966 29.700 0.094 0.000 0.756 103 E HN 0.332 nan 8.360 nan 0.000 0.477 104 R N -0.306 120.209 120.500 0.024 0.000 2.148 104 R HA -0.054 4.286 4.340 -0.001 0.000 0.227 104 R C 2.118 178.405 176.300 -0.022 0.000 1.103 104 R CA 0.958 57.057 56.100 -0.001 0.000 0.983 104 R CB -0.180 30.114 30.300 -0.010 0.000 0.874 104 R HN 0.142 nan 8.270 nan 0.000 0.451 105 A N 0.946 123.748 122.820 -0.031 0.000 1.970 105 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 105 A C 2.020 179.585 177.584 -0.032 0.000 1.170 105 A CA 0.856 52.867 52.037 -0.044 0.000 0.645 105 A CB -0.211 18.755 19.000 -0.058 0.000 0.816 105 A HN 0.317 nan 8.150 nan 0.000 0.447 106 E N 0.176 120.365 120.200 -0.019 0.000 2.106 106 E HA -0.205 4.144 4.350 -0.001 0.000 0.192 106 E C 1.690 178.284 176.600 -0.011 0.000 0.984 106 E CA 1.198 57.591 56.400 -0.013 0.000 0.806 106 E CB -0.106 29.593 29.700 -0.002 0.000 0.750 106 E HN 0.737 nan 8.360 nan 0.000 0.458 107 E N 0.026 120.222 120.200 -0.008 0.000 2.268 107 E HA -0.112 4.237 4.350 -0.001 0.000 0.195 107 E C 1.334 177.925 176.600 -0.014 0.000 0.995 107 E CA 0.566 56.961 56.400 -0.008 0.000 0.836 107 E CB 0.192 29.888 29.700 -0.006 0.000 0.763 107 E HN 0.028 nan 8.360 nan 0.000 0.491 108 K N -0.430 119.958 120.400 -0.021 0.000 2.437 108 K HA 0.090 4.410 4.320 -0.001 0.000 0.198 108 K C 0.882 177.465 176.600 -0.027 0.000 1.024 108 K CA 0.628 56.900 56.287 -0.026 0.000 1.148 108 K CB 1.149 33.629 32.500 -0.034 0.000 0.860 108 K HN 0.273 nan 8.250 nan 0.000 0.515 109 G N 0.812 109.597 108.800 -0.024 0.000 2.218 109 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.216 109 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.216 109 G C 0.298 175.180 174.900 -0.030 0.000 0.994 109 G CA -0.048 45.037 45.100 -0.025 0.000 0.637 109 G HN 0.272 nan 8.290 nan 0.000 0.505 110 T N 1.950 116.483 114.554 -0.034 0.000 2.901 110 T HA 0.480 4.829 4.350 -0.001 0.000 0.301 110 T C 0.252 174.935 174.700 -0.028 0.000 1.012 110 T CA 0.024 62.101 62.100 -0.038 0.000 1.135 110 T CB 2.001 70.841 68.868 -0.047 0.000 0.936 110 T HN 0.618 nan 8.240 nan 0.000 0.539 111 L N 5.205 126.412 121.223 -0.027 0.000 2.331 111 L HA 0.405 4.744 4.340 -0.001 0.000 0.278 111 L C -0.780 176.084 176.870 -0.010 0.000 1.106 111 L CA -0.090 54.741 54.840 -0.015 0.000 0.824 111 L CB 0.100 42.151 42.059 -0.013 0.000 1.142 111 L HN 0.466 nan 8.230 nan 0.000 0.443 112 I N 6.566 127.136 120.570 -0.001 0.000 2.406 112 I HA 0.316 4.486 4.170 -0.001 0.000 0.290 112 I C -0.561 175.569 176.117 0.021 0.000 0.999 112 I CA -0.604 60.699 61.300 0.005 0.000 1.124 112 I CB 1.578 39.579 38.000 0.002 0.000 1.289 112 I HN 0.222 nan 8.210 nan 0.000 0.441 113 V N 7.133 127.067 119.914 0.033 0.000 2.313 113 V HA 0.346 4.466 4.120 -0.001 0.000 0.278 113 V C 0.279 176.416 176.094 0.073 0.000 1.017 113 V CA -0.610 61.723 62.300 0.056 0.000 0.823 113 V CB 1.018 32.877 31.823 0.060 0.000 1.010 113 V HN 0.733 nan 8.190 nan 0.000 0.443 114 N N 2.814 121.561 118.700 0.078 0.000 2.458 114 N HA 0.376 5.116 4.740 -0.001 0.000 0.271 114 N C -0.142 175.386 175.510 0.031 0.000 1.210 114 N CA -0.924 52.157 53.050 0.052 0.000 0.978 114 N CB 1.155 39.664 38.487 0.038 0.000 1.206 114 N HN 0.526 nan 8.380 nan 0.000 0.536 115 K N 1.099 121.505 120.400 0.010 0.000 2.451 115 K HA 0.028 4.347 4.320 -0.001 0.000 0.280 115 K C -1.888 174.712 176.600 0.001 0.000 1.020 115 K CA -1.162 55.126 56.287 0.002 0.000 1.008 115 K CB 0.687 33.181 32.500 -0.010 0.000 0.917 115 K HN 0.247 nan 8.250 nan 0.000 0.478 116 P HA -0.230 nan 4.420 nan 0.000 0.215 116 P C 0.900 178.211 177.300 0.018 0.000 1.157 116 P CA 1.237 64.352 63.100 0.025 0.000 0.874 116 P CB 0.148 31.863 31.700 0.026 0.000 0.790 117 Q N -0.584 119.223 119.800 0.012 0.000 2.119 117 Q HA -0.123 4.216 4.340 -0.001 0.000 0.201 117 Q C 2.023 177.987 176.000 -0.059 0.000 0.972 117 Q CA 1.723 57.528 55.803 0.004 0.000 0.847 117 Q CB -0.363 28.381 28.738 0.011 0.000 0.903 117 Q HN 0.130 nan 8.270 nan 0.000 0.433 118 S N 0.922 116.568 115.700 -0.090 0.000 2.399 118 S HA -0.106 4.364 4.470 -0.001 0.000 0.231 118 S C 1.867 176.332 174.600 -0.226 0.000 1.022 118 S CA 0.847 58.937 58.200 -0.183 0.000 0.983 118 S CB -0.192 62.913 63.200 -0.159 0.000 0.803 118 S HN 0.376 nan 8.310 nan 0.000 0.480 119 L N 0.761 121.908 121.223 -0.128 0.000 2.131 119 L HA -0.099 4.241 4.340 -0.001 0.000 0.210 119 L C 2.654 179.410 176.870 -0.190 0.000 1.092 119 L CA 1.187 55.944 54.840 -0.138 0.000 0.759 119 L CB -0.377 41.730 42.059 0.081 0.000 0.903 119 L HN 0.252 nan 8.230 nan 0.000 0.435 120 R N -0.487 119.984 120.500 -0.049 0.000 2.100 120 R HA -0.074 4.265 4.340 -0.001 0.000 0.220 120 R C 1.727 177.966 176.300 -0.101 0.000 1.091 120 R CA 0.965 57.094 56.100 0.048 0.000 0.986 120 R CB -0.111 30.237 30.300 0.080 0.000 0.888 120 R HN 0.309 nan 8.270 nan 0.000 0.444 121 D N 0.018 120.292 120.400 -0.210 0.000 2.183 121 D HA -0.048 4.592 4.640 -0.001 0.000 0.203 121 D C 0.262 176.229 176.300 -0.554 0.000 0.969 121 D CA 0.838 54.647 54.000 -0.319 0.000 0.842 121 D CB 0.105 40.698 40.800 -0.344 0.000 0.957 121 D HN 0.150 nan 8.370 nan 0.000 0.484 122 C N 2.527 121.418 119.300 -0.681 0.000 2.185 122 C HA 0.264 4.724 4.460 -0.001 0.000 0.357 122 C C 0.513 175.154 174.990 -0.582 0.000 1.053 122 C CA -1.761 56.689 59.018 -0.946 0.000 1.552 122 C CB -1.407 25.610 27.740 -1.205 0.000 1.679 122 C HN 0.190 nan 8.230 nan 0.000 0.453 123 N N 1.563 120.027 118.700 -0.394 0.000 2.492 123 N HA 0.002 4.742 4.740 -0.001 0.000 0.260 123 N C 0.969 176.377 175.510 -0.170 0.000 1.215 123 N CA 0.170 53.016 53.050 -0.341 0.000 0.923 123 N CB 0.838 39.233 38.487 -0.154 0.000 1.092 123 N HN 0.626 nan 8.380 nan 0.000 0.448 124 E N 2.261 122.334 120.200 -0.211 0.000 2.204 124 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 124 E C 1.034 177.629 176.600 -0.008 0.000 0.989 124 E CA 1.128 57.468 56.400 -0.100 0.000 0.824 124 E CB 0.329 29.948 29.700 -0.135 0.000 0.756 124 E HN 0.599 nan 8.360 nan 0.000 0.477 125 K N -0.237 120.164 120.400 0.001 0.000 2.244 125 K HA 0.048 4.367 4.320 -0.001 0.000 0.200 125 K C 1.667 178.317 176.600 0.084 0.000 1.052 125 K CA 0.153 56.462 56.287 0.037 0.000 0.980 125 K CB 0.271 32.787 32.500 0.026 0.000 0.838 125 K HN -0.023 nan 8.250 nan 0.000 0.481 126 L N 0.294 121.582 121.223 0.108 0.000 2.446 126 L HA 0.032 4.372 4.340 -0.001 0.000 0.219 126 L C 1.668 178.773 176.870 0.392 0.000 1.116 126 L CA 0.894 55.847 54.840 0.190 0.000 0.844 126 L CB -0.348 41.808 42.059 0.162 0.000 0.970 126 L HN 0.061 nan 8.230 nan 0.000 0.457 127 F N 0.748 120.779 119.950 0.136 0.000 2.365 127 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 127 F C 2.481 178.515 175.800 0.390 0.000 1.090 127 F CA 1.375 59.487 58.000 0.187 0.000 1.408 127 F CB -0.694 38.296 39.000 -0.017 0.000 1.060 127 F HN 0.277 nan 8.300 nan 0.000 0.534 128 T N -2.221 112.489 114.554 0.261 0.000 2.977 128 T HA -0.071 4.279 4.350 -0.001 0.000 0.271 128 T C 2.123 176.902 174.700 0.132 0.000 1.105 128 T CA 0.797 63.002 62.100 0.176 0.000 1.116 128 T CB -0.797 68.138 68.868 0.112 0.000 0.878 128 T HN 0.199 nan 8.240 nan 0.000 0.509 129 A N 0.676 123.586 122.820 0.150 0.000 2.070 129 A HA 0.054 4.373 4.320 -0.001 0.000 0.220 129 A C 2.047 179.449 177.584 -0.304 0.000 1.159 129 A CA 0.578 52.557 52.037 -0.096 0.000 0.656 129 A CB -1.047 17.802 19.000 -0.252 0.000 0.800 129 A HN 0.788 nan 8.150 nan 0.000 0.453 130 W N -2.028 119.045 121.300 -0.378 0.000 3.180 130 W HA 0.236 4.896 4.660 -0.001 0.000 0.254 130 W C -0.537 175.346 176.519 -1.059 0.000 1.318 130 W CA 0.107 57.026 57.345 -0.710 0.000 1.608 130 W CB -0.018 28.854 29.460 -0.979 0.000 1.124 130 W HN 0.340 nan 8.180 nan 0.000 0.694 131 F N 0.240 120.144 119.950 -0.076 0.000 2.556 131 F HA 0.044 4.571 4.527 -0.001 0.000 0.384 131 F C 1.564 177.322 175.800 -0.070 0.000 1.493 131 F CA -0.437 57.513 58.000 -0.083 0.000 1.119 131 F CB -0.473 38.458 39.000 -0.114 0.000 1.280 131 F HN -0.281 nan 8.300 nan 0.000 0.525 132 S N -1.794 113.909 115.700 0.005 0.000 2.442 132 S HA -0.194 4.276 4.470 -0.001 0.000 0.236 132 S C 1.469 176.082 174.600 0.021 0.000 1.007 132 S CA 1.512 59.711 58.200 -0.002 0.000 0.965 132 S CB -0.140 63.027 63.200 -0.056 0.000 0.773 132 S HN 0.306 nan 8.310 nan 0.000 0.504 133 D N 1.866 122.286 120.400 0.034 0.000 2.221 133 D HA -0.005 4.635 4.640 -0.001 0.000 0.204 133 D C 1.597 177.920 176.300 0.038 0.000 0.982 133 D CA 0.988 55.010 54.000 0.036 0.000 0.857 133 D CB -0.231 40.598 40.800 0.048 0.000 0.934 133 D HN 0.468 nan 8.370 nan 0.000 0.475 134 L N -0.258 120.999 121.223 0.055 0.000 2.590 134 L HA 0.147 4.487 4.340 -0.001 0.000 0.227 134 L C 1.009 177.887 176.870 0.014 0.000 1.099 134 L CA 0.093 54.950 54.840 0.027 0.000 0.872 134 L CB 0.031 42.099 42.059 0.015 0.000 1.088 134 L HN -0.010 nan 8.230 nan 0.000 0.479 135 T N -2.599 111.970 114.554 0.026 0.000 2.944 135 T HA 0.502 4.851 4.350 -0.001 0.000 0.284 135 T C -2.474 172.234 174.700 0.013 0.000 1.010 135 T CA -1.964 60.147 62.100 0.018 0.000 1.025 135 T CB 1.813 70.700 68.868 0.032 0.000 1.079 135 T HN -0.205 nan 8.240 nan 0.000 0.516 136 P HA 0.177 nan 4.420 nan 0.000 0.275 136 P C -0.363 176.960 177.300 0.038 0.000 1.270 136 P CA -0.413 62.693 63.100 0.010 0.000 0.791 136 P CB 0.355 32.056 31.700 0.002 0.000 1.089 137 E N 0.203 120.428 120.200 0.042 0.000 2.415 137 E HA 0.124 4.474 4.350 -0.001 0.000 0.260 137 E C -0.218 176.518 176.600 0.227 0.000 1.016 137 E CA 0.843 57.322 56.400 0.133 0.000 0.924 137 E CB -0.387 29.323 29.700 0.016 0.000 0.961 137 E HN 0.295 nan 8.360 nan 0.000 0.459 138 T N 3.510 118.140 114.554 0.126 0.000 2.841 138 T HA 0.430 4.779 4.350 -0.001 0.000 0.285 138 T C -0.599 174.011 174.700 -0.150 0.000 0.991 138 T CA -0.658 61.431 62.100 -0.018 0.000 0.966 138 T CB 1.025 69.883 68.868 -0.016 0.000 0.962 138 T HN 0.217 nan 8.240 nan 0.000 0.438 139 L N 4.354 125.327 121.223 -0.417 0.000 2.341 139 L HA 0.809 5.148 4.340 -0.001 0.000 0.278 139 L C -1.285 175.436 176.870 -0.248 0.000 1.005 139 L CA -0.615 53.986 54.840 -0.397 0.000 0.818 139 L CB 1.621 43.234 42.059 -0.743 0.000 1.259 139 L HN 0.455 nan 8.230 nan 0.000 0.418 140 V N 4.622 124.452 119.914 -0.139 0.000 2.378 140 V HA 0.777 4.896 4.120 -0.001 0.000 0.288 140 V C -0.017 176.077 176.094 -0.000 0.000 1.016 140 V CA -0.168 62.088 62.300 -0.073 0.000 0.840 140 V CB 1.262 33.026 31.823 -0.097 0.000 0.994 140 V HN 0.938 nan 8.190 nan 0.000 0.431 141 T N 3.919 118.522 114.554 0.083 0.000 2.769 141 T HA 0.428 4.778 4.350 -0.001 0.000 0.306 141 T C 0.272 175.058 174.700 0.143 0.000 1.400 141 T CA -0.549 61.645 62.100 0.155 0.000 1.007 141 T CB 1.914 70.805 68.868 0.038 0.000 1.392 141 T HN 0.586 nan 8.240 nan 0.000 0.500 142 R N 0.701 121.235 120.500 0.057 0.000 2.334 142 R HA 0.283 4.623 4.340 -0.001 0.000 0.212 142 R C -0.120 176.133 176.300 -0.078 0.000 0.897 142 R CA -0.210 55.834 56.100 -0.094 0.000 1.056 142 R CB 0.258 30.408 30.300 -0.250 0.000 1.046 142 R HN 0.381 nan 8.270 nan 0.000 0.513 143 N N 1.715 120.393 118.700 -0.036 0.000 2.422 143 N HA 0.038 4.778 4.740 -0.001 0.000 0.266 143 N C 0.323 175.817 175.510 -0.026 0.000 1.007 143 N CA -0.005 53.021 53.050 -0.039 0.000 0.941 143 N CB 1.955 40.433 38.487 -0.014 0.000 1.115 143 N HN 0.012 nan 8.380 nan 0.000 0.492 144 K N 2.279 122.653 120.400 -0.043 0.000 2.103 144 K HA -0.141 4.179 4.320 -0.001 0.000 0.207 144 K C 1.540 178.149 176.600 0.014 0.000 1.048 144 K CA 1.312 57.583 56.287 -0.027 0.000 0.930 144 K CB 0.098 32.571 32.500 -0.045 0.000 0.716 144 K HN 0.584 nan 8.250 nan 0.000 0.444 145 A N 0.912 123.742 122.820 0.016 0.000 1.930 145 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 145 A C 1.925 179.549 177.584 0.066 0.000 1.175 145 A CA 1.306 53.368 52.037 0.041 0.000 0.627 145 A CB -0.348 18.668 19.000 0.027 0.000 0.815 145 A HN 0.456 nan 8.150 nan 0.000 0.443 146 Q N -0.558 119.276 119.800 0.057 0.000 2.172 146 Q HA 0.035 4.375 4.340 -0.001 0.000 0.200 146 Q C 1.957 178.032 176.000 0.125 0.000 0.964 146 Q CA 0.991 56.842 55.803 0.081 0.000 0.855 146 Q CB -0.225 28.542 28.738 0.049 0.000 0.918 146 Q HN 0.659 nan 8.270 nan 0.000 0.444 147 L N 0.546 121.825 121.223 0.094 0.000 2.141 147 L HA -0.138 4.202 4.340 -0.001 0.000 0.209 147 L C 2.527 179.542 176.870 0.242 0.000 1.094 147 L CA 0.732 55.650 54.840 0.129 0.000 0.763 147 L CB -0.299 41.784 42.059 0.039 0.000 0.908 147 L HN 0.092 nan 8.230 nan 0.000 0.437 148 K N 0.621 121.145 120.400 0.207 0.000 2.057 148 K HA -0.087 4.232 4.320 -0.001 0.000 0.206 148 K C 2.095 178.881 176.600 0.309 0.000 1.050 148 K CA 1.538 58.000 56.287 0.291 0.000 0.935 148 K CB -0.125 32.492 32.500 0.195 0.000 0.715 148 K HN 0.246 nan 8.250 nan 0.000 0.439 149 A N 0.070 123.022 122.820 0.221 0.000 1.930 149 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 149 A C 2.097 179.813 177.584 0.219 0.000 1.175 149 A CA 0.990 53.129 52.037 0.170 0.000 0.627 149 A CB -0.673 18.405 19.000 0.129 0.000 0.815 149 A HN 0.345 nan 8.150 nan 0.000 0.443 150 F N -1.125 118.918 119.950 0.154 0.000 2.171 150 F HA -0.137 4.389 4.527 -0.000 0.000 0.300 150 F C 1.924 177.901 175.800 0.294 0.000 1.090 150 F CA 1.743 59.874 58.000 0.218 0.000 1.293 150 F CB -0.289 38.840 39.000 0.215 0.000 1.013 150 F HN 0.516 nan 8.300 nan 0.000 0.486 151 W N 1.764 123.202 121.300 0.230 0.000 2.381 151 W HA -0.102 4.558 4.660 -0.001 0.000 0.301 151 W C 2.163 178.700 176.519 0.031 0.000 1.205 151 W CA 1.906 59.328 57.345 0.128 0.000 1.285 151 W CB -0.650 28.887 29.460 0.128 0.000 1.133 151 W HN 0.098 nan 8.180 nan 0.000 0.521 152 E N 0.070 120.197 120.200 -0.120 0.000 2.118 152 E HA -0.285 4.065 4.350 -0.001 0.000 0.195 152 E C 2.080 178.513 176.600 -0.279 0.000 0.992 152 E CA 1.660 57.877 56.400 -0.305 0.000 0.804 152 E CB -0.361 29.244 29.700 -0.158 0.000 0.741 152 E HN 0.275 nan 8.360 nan 0.000 0.458 153 K N 0.031 120.278 120.400 -0.255 0.000 2.167 153 K HA -0.115 4.204 4.320 -0.001 0.000 0.203 153 K C 1.560 177.815 176.600 -0.575 0.000 1.052 153 K CA 1.049 57.088 56.287 -0.413 0.000 0.956 153 K CB 0.200 32.409 32.500 -0.485 0.000 0.735 153 K HN 0.195 nan 8.250 nan 0.000 0.451 154 H N -0.819 118.093 119.070 -0.263 0.000 2.705 154 H HA 0.206 4.762 4.556 -0.001 0.000 0.269 154 H C 0.707 175.964 175.328 -0.117 0.000 0.998 154 H CA 0.674 56.590 56.048 -0.220 0.000 1.193 154 H CB 0.988 30.541 29.762 -0.348 0.000 1.485 154 H HN 0.167 nan 8.280 nan 0.000 0.521 155 S N 0.039 115.678 115.700 -0.101 0.000 2.314 155 S HA -0.226 4.244 4.470 -0.001 0.000 0.232 155 S C 0.275 174.952 174.600 0.128 0.000 1.223 155 S CA 2.010 60.134 58.200 -0.127 0.000 1.673 155 S CB -0.637 62.513 63.200 -0.084 0.000 2.201 155 S HN 0.609 nan 8.310 nan 0.000 0.619 156 D N 0.362 120.906 120.400 0.241 0.000 2.478 156 D HA 0.584 5.224 4.640 -0.001 0.000 0.240 156 D C -0.585 175.899 176.300 0.306 0.000 1.364 156 D CA -0.380 53.784 54.000 0.273 0.000 0.987 156 D CB 0.553 41.461 40.800 0.180 0.000 1.328 156 D HN 0.552 nan 8.370 nan 0.000 0.584 157 I N -0.587 120.177 120.570 0.323 0.000 3.042 157 I HA 0.631 4.801 4.170 -0.001 0.000 0.310 157 I C -1.016 175.251 176.117 0.249 0.000 1.117 157 I CA -1.095 60.399 61.300 0.323 0.000 1.003 157 I CB 2.298 40.556 38.000 0.430 0.000 1.228 157 I HN 0.045 nan 8.210 nan 0.000 0.443 158 I N 4.359 125.081 120.570 0.253 0.000 2.377 158 I HA 0.440 4.609 4.170 -0.001 0.000 0.293 158 I C -0.578 175.636 176.117 0.162 0.000 0.987 158 I CA -0.666 60.756 61.300 0.202 0.000 1.185 158 I CB 1.633 39.754 38.000 0.201 0.000 1.341 158 I HN 0.425 nan 8.210 nan 0.000 0.455 159 L N 7.117 128.435 121.223 0.159 0.000 2.325 159 L HA 0.492 4.831 4.340 -0.001 0.000 0.281 159 L C -0.095 176.877 176.870 0.171 0.000 1.004 159 L CA -0.556 54.354 54.840 0.118 0.000 0.823 159 L CB 1.690 43.780 42.059 0.051 0.000 1.236 159 L HN 0.618 nan 8.230 nan 0.000 0.415 160 K N 4.286 124.755 120.400 0.115 0.000 2.469 160 K HA 0.700 5.019 4.320 -0.001 0.000 0.254 160 K C -3.111 173.544 176.600 0.092 0.000 0.939 160 K CA -1.774 54.587 56.287 0.124 0.000 0.812 160 K CB 2.742 35.296 32.500 0.089 0.000 1.301 160 K HN 0.145 nan 8.250 nan 0.000 0.433 161 P HA 0.138 nan 4.420 nan 0.000 0.274 161 P C 0.574 177.915 177.300 0.068 0.000 1.237 161 P CA -0.537 62.610 63.100 0.079 0.000 0.793 161 P CB 0.979 32.731 31.700 0.087 0.000 0.977 162 L N -0.211 121.055 121.223 0.070 0.000 2.270 162 L HA 0.072 4.412 4.340 -0.001 0.000 0.210 162 L C 1.202 178.111 176.870 0.063 0.000 1.104 162 L CA 1.097 55.977 54.840 0.066 0.000 0.804 162 L CB -0.465 41.644 42.059 0.083 0.000 0.937 162 L HN 0.542 nan 8.230 nan 0.000 0.450 169 S N 0.522 116.205 115.700 -0.027 0.000 3.208 169 S HA 0.537 5.007 4.470 -0.001 0.000 0.195 169 S C -0.290 174.282 174.600 -0.047 0.000 1.394 169 S CA -0.140 58.017 58.200 -0.072 0.000 1.127 169 S CB -0.892 62.322 63.200 0.024 0.000 1.282 169 S HN 0.507 nan 8.310 nan 0.000 0.513 170 I N 2.341 122.851 120.570 -0.101 0.000 2.325 170 I HA 0.365 4.535 4.170 -0.001 0.000 0.291 170 I C -0.648 175.388 176.117 -0.136 0.000 1.019 170 I CA -0.578 60.713 61.300 -0.014 0.000 1.302 170 I CB 0.657 38.663 38.000 0.010 0.000 1.401 170 I HN 0.331 nan 8.210 nan 0.000 0.485 171 F N 5.623 125.576 119.950 0.005 0.000 2.420 171 F HA 0.486 5.013 4.527 -0.001 0.000 0.342 171 F C 0.542 176.335 175.800 -0.012 0.000 1.113 171 F CA -0.566 57.425 58.000 -0.015 0.000 1.059 171 F CB 1.186 40.165 39.000 -0.035 0.000 1.128 171 F HN 0.349 nan 8.300 nan 0.000 0.475 172 R N 2.709 123.279 120.500 0.117 0.000 2.295 172 R HA 0.652 4.992 4.340 -0.001 0.000 0.324 172 R C -1.813 174.501 176.300 0.024 0.000 0.968 172 R CA -0.432 55.695 56.100 0.045 0.000 0.837 172 R CB 1.093 31.354 30.300 -0.066 0.000 1.133 172 R HN 0.547 nan 8.270 nan 0.000 0.450 173 V N 6.016 125.936 119.914 0.011 0.000 2.275 173 V HA 0.278 4.397 4.120 -0.001 0.000 0.272 173 V C -0.036 176.124 176.094 0.109 0.000 1.028 173 V CA -0.665 61.588 62.300 -0.078 0.000 0.810 173 V CB 1.018 32.633 31.823 -0.347 0.000 1.043 173 V HN 0.774 nan 8.190 nan 0.000 0.453 174 K N 2.146 122.625 120.400 0.133 0.000 2.209 174 K HA 0.444 4.764 4.320 -0.001 0.000 0.238 174 K C 0.174 177.013 176.600 0.398 0.000 1.028 174 K CA -0.807 55.604 56.287 0.208 0.000 0.935 174 K CB 1.377 33.916 32.500 0.064 0.000 1.162 174 K HN 0.626 nan 8.250 nan 0.000 0.485 175 E N -0.142 120.216 120.200 0.264 0.000 2.415 175 E HA 0.032 4.381 4.350 -0.001 0.000 0.263 175 E C 0.390 177.118 176.600 0.212 0.000 0.995 175 E CA 0.881 57.404 56.400 0.204 0.000 0.915 175 E CB 0.117 29.842 29.700 0.041 0.000 0.951 175 E HN 0.724 nan 8.360 nan 0.000 0.449 176 G N 4.050 113.019 108.800 0.282 0.000 2.157 176 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.248 176 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.248 176 G C -0.007 175.009 174.900 0.193 0.000 0.979 176 G CA 0.120 45.340 45.100 0.200 0.000 0.650 176 G HN 0.691 nan 8.290 nan 0.000 0.529 177 D N 1.091 121.633 120.400 0.236 0.000 2.390 177 D HA 0.300 4.940 4.640 -0.001 0.000 0.249 177 D C -0.315 176.007 176.300 0.036 0.000 1.144 177 D CA -0.569 53.476 54.000 0.075 0.000 0.880 177 D CB 1.418 42.203 40.800 -0.026 0.000 1.182 177 D HN 0.206 nan 8.370 nan 0.000 0.451 178 P HA 0.082 nan 4.420 nan 0.000 0.255 178 P C 0.036 177.312 177.300 -0.041 0.000 1.248 178 P CA 0.127 63.232 63.100 0.008 0.000 0.807 178 P CB 0.565 32.277 31.700 0.021 0.000 1.150 179 N N -0.012 118.632 118.700 -0.093 0.000 2.204 179 N HA 0.054 4.794 4.740 -0.001 0.000 0.219 179 N C 1.408 176.795 175.510 -0.205 0.000 1.151 179 N CA -0.276 52.704 53.050 -0.116 0.000 0.867 179 N CB 0.086 38.527 38.487 -0.076 0.000 1.043 179 N HN 0.089 nan 8.380 nan 0.000 0.516 180 L N 0.995 122.032 121.223 -0.311 0.000 2.042 180 L HA -0.068 4.272 4.340 -0.001 0.000 0.210 180 L C 1.880 178.609 176.870 -0.236 0.000 1.076 180 L CA 1.756 56.362 54.840 -0.390 0.000 0.749 180 L CB -1.061 40.632 42.059 -0.610 0.000 0.893 180 L HN 0.126 nan 8.230 nan 0.000 0.432 181 G N -0.630 108.078 108.800 -0.152 0.000 2.433 181 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.216 181 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.216 181 G C 1.644 176.482 174.900 -0.104 0.000 1.186 181 G CA 1.257 46.300 45.100 -0.095 0.000 0.779 181 G HN 0.352 nan 8.290 nan 0.000 0.543 182 V N 1.314 121.165 119.914 -0.105 0.000 2.287 182 V HA -0.209 3.911 4.120 -0.001 0.000 0.248 182 V C 2.772 178.759 176.094 -0.179 0.000 1.053 182 V CA 1.715 63.952 62.300 -0.104 0.000 1.027 182 V CB -0.632 31.140 31.823 -0.085 0.000 0.646 182 V HN 0.385 nan 8.190 nan 0.000 0.447 183 I N 0.660 121.060 120.570 -0.282 0.000 2.252 183 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 183 I C 2.741 178.635 176.117 -0.371 0.000 1.102 183 I CA 1.459 62.459 61.300 -0.501 0.000 1.385 183 I CB -0.610 36.992 38.000 -0.665 0.000 1.064 183 I HN 0.288 nan 8.210 nan 0.000 0.414 184 A N 0.403 123.075 122.820 -0.247 0.000 1.858 184 A HA -0.262 4.057 4.320 -0.001 0.000 0.216 184 A C 2.200 179.705 177.584 -0.131 0.000 1.190 184 A CA 1.946 53.883 52.037 -0.168 0.000 0.617 184 A CB -0.661 18.267 19.000 -0.120 0.000 0.827 184 A HN 0.349 nan 8.150 nan 0.000 0.443 185 E N -0.644 119.494 120.200 -0.104 0.000 2.086 185 E HA -0.164 4.186 4.350 -0.001 0.000 0.200 185 E C 2.109 178.680 176.600 -0.048 0.000 1.012 185 E CA 2.153 58.523 56.400 -0.050 0.000 0.812 185 E CB -0.379 29.311 29.700 -0.017 0.000 0.743 185 E HN 0.600 nan 8.360 nan 0.000 0.453 186 T N 0.082 114.579 114.554 -0.095 0.000 2.812 186 T HA -0.039 4.311 4.350 -0.001 0.000 0.264 186 T C 1.760 176.422 174.700 -0.064 0.000 1.042 186 T CA 1.016 63.070 62.100 -0.076 0.000 1.140 186 T CB -0.111 68.690 68.868 -0.112 0.000 0.870 186 T HN 0.110 nan 8.240 nan 0.000 0.445 187 L N 1.234 122.392 121.223 -0.108 0.000 2.179 187 L HA 0.012 4.351 4.340 -0.001 0.000 0.208 187 L C 2.759 179.607 176.870 -0.036 0.000 1.096 187 L CA 1.329 56.136 54.840 -0.055 0.000 0.779 187 L CB -0.819 41.196 42.059 -0.074 0.000 0.922 187 L HN 0.410 nan 8.230 nan 0.000 0.443 188 T N -4.281 110.239 114.554 -0.057 0.000 3.107 188 T HA 0.047 4.396 4.350 -0.001 0.000 0.249 188 T C 0.612 175.280 174.700 -0.053 0.000 1.096 188 T CA -0.304 61.758 62.100 -0.064 0.000 1.012 188 T CB -0.115 68.698 68.868 -0.091 0.000 0.977 188 T HN 0.283 nan 8.240 nan 0.000 0.527 189 E N 2.165 122.354 120.200 -0.019 0.000 2.210 189 E HA -0.290 4.060 4.350 -0.001 0.000 0.201 189 E C -0.227 176.416 176.600 0.072 0.000 1.339 189 E CA 0.605 57.016 56.400 0.019 0.000 0.699 189 E CB -1.886 27.820 29.700 0.010 0.000 1.126 189 E HN 0.790 nan 8.360 nan 0.000 0.355 190 H N -1.252 117.788 119.070 -0.051 0.000 2.677 190 H HA -0.240 4.316 4.556 -0.001 0.000 0.321 190 H C 0.823 176.118 175.328 -0.055 0.000 1.171 190 H CA 1.606 57.626 56.048 -0.048 0.000 1.139 190 H CB -1.430 28.309 29.762 -0.038 0.000 1.515 190 H HN 1.057 nan 8.280 nan 0.000 0.423 191 G N 0.770 109.439 108.800 -0.217 0.000 2.148 191 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.254 191 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.254 191 G C 0.978 175.769 174.900 -0.182 0.000 0.981 191 G CA 1.195 46.157 45.100 -0.229 0.000 0.670 191 G HN 1.160 nan 8.290 nan 0.000 0.528 192 T N -3.186 111.290 114.554 -0.129 0.000 3.069 192 T HA 0.518 4.868 4.350 -0.001 0.000 0.252 192 T C 0.847 175.441 174.700 -0.177 0.000 1.053 192 T CA 0.363 62.387 62.100 -0.127 0.000 0.964 192 T CB 0.660 69.497 68.868 -0.051 0.000 1.005 192 T HN 0.466 nan 8.240 nan 0.000 0.532 193 R N 0.100 120.491 120.500 -0.181 0.000 2.628 193 R HA 0.549 4.889 4.340 -0.001 0.000 0.288 193 R C -1.497 174.691 176.300 -0.188 0.000 0.980 193 R CA -0.827 55.174 56.100 -0.166 0.000 0.891 193 R CB 1.432 31.701 30.300 -0.052 0.000 1.188 193 R HN 0.187 nan 8.270 nan 0.000 0.450 194 Y N 1.370 121.667 120.300 -0.006 0.000 2.397 194 Y HA 0.177 4.727 4.550 -0.001 0.000 0.335 194 Y C 0.906 176.798 175.900 -0.014 0.000 1.213 194 Y CA -0.128 57.965 58.100 -0.013 0.000 1.391 194 Y CB 0.636 39.094 38.460 -0.003 0.000 1.293 194 Y HN 0.609 nan 8.280 nan 0.000 0.557 195 C N 2.652 122.034 119.300 0.137 0.000 3.259 195 C HA 0.849 5.309 4.460 -0.001 0.000 0.328 195 C C -0.637 174.374 174.990 0.035 0.000 1.425 195 C CA -1.383 57.677 59.018 0.069 0.000 1.465 195 C CB 1.605 29.358 27.740 0.020 0.000 1.890 195 C HN 0.936 nan 8.230 nan 0.000 0.450 196 M N 2.081 121.687 119.600 0.010 0.000 2.393 196 M HA 0.682 5.162 4.480 -0.001 0.000 0.316 196 M C -0.654 175.614 176.300 -0.054 0.000 1.087 196 M CA -0.232 55.048 55.300 -0.032 0.000 0.937 196 M CB 1.896 34.492 32.600 -0.006 0.000 1.668 196 M HN 1.183 nan 8.290 nan 0.000 0.438 197 A N 4.366 127.092 122.820 -0.156 0.000 2.350 197 A HA 0.798 5.117 4.320 -0.001 0.000 0.324 197 A C -1.389 176.117 177.584 -0.131 0.000 1.118 197 A CA -0.549 51.403 52.037 -0.142 0.000 0.783 197 A CB 1.665 20.496 19.000 -0.281 0.000 1.236 197 A HN 0.881 nan 8.150 nan 0.000 0.457 198 Q N 0.844 120.727 119.800 0.139 0.000 2.456 198 Q HA 0.313 4.653 4.340 -0.001 0.000 0.283 198 Q C -0.943 175.253 176.000 0.327 0.000 1.084 198 Q CA -1.218 54.718 55.803 0.222 0.000 0.801 198 Q CB 2.067 30.871 28.738 0.110 0.000 1.434 198 Q HN 0.910 nan 8.270 nan 0.000 0.419 199 N N 0.726 119.523 118.700 0.161 0.000 2.530 199 N HA -0.005 4.735 4.740 -0.001 0.000 0.273 199 N C -0.948 174.630 175.510 0.113 0.000 1.173 199 N CA -0.148 52.914 53.050 0.021 0.000 0.967 199 N CB 0.730 39.053 38.487 -0.273 0.000 1.109 199 N HN 0.555 nan 8.380 nan 0.000 0.453 200 Y N 1.525 121.858 120.300 0.055 0.000 2.511 200 Y HA 0.234 4.783 4.550 -0.001 0.000 0.332 200 Y C -0.474 175.446 175.900 0.032 0.000 1.177 200 Y CA -0.246 57.888 58.100 0.055 0.000 1.422 200 Y CB 0.466 38.970 38.460 0.074 0.000 1.271 200 Y HN 0.474 nan 8.280 nan 0.000 0.550 201 L N 9.533 130.323 121.223 -0.723 0.000 2.295 201 L HA 0.309 4.649 4.340 -0.001 0.000 0.281 201 L C -1.822 174.548 176.870 -0.833 0.000 1.018 201 L CA -1.835 52.660 54.840 -0.575 0.000 0.841 201 L CB 1.531 43.412 42.059 -0.296 0.000 1.218 201 L HN 0.593 nan 8.230 nan 0.000 0.424 202 P HA -0.138 nan 4.420 nan 0.000 0.222 202 P C 1.376 178.595 177.300 -0.136 0.000 1.147 202 P CA 0.670 63.622 63.100 -0.246 0.000 0.790 202 P CB 0.325 32.024 31.700 -0.001 0.000 0.780 203 A N -0.523 122.211 122.820 -0.143 0.000 2.234 203 A HA -0.184 4.136 4.320 -0.001 0.000 0.216 203 A C 1.981 179.517 177.584 -0.080 0.000 1.167 203 A CA 0.847 52.832 52.037 -0.086 0.000 0.698 203 A CB -1.601 17.351 19.000 -0.079 0.000 0.779 203 A HN 0.170 nan 8.150 nan 0.000 0.475 204 I N -0.350 120.149 120.570 -0.118 0.000 2.335 204 I HA -0.222 3.948 4.170 -0.001 0.000 0.251 204 I C 1.857 177.969 176.117 -0.008 0.000 1.129 204 I CA 1.612 62.874 61.300 -0.063 0.000 1.402 204 I CB -0.132 37.829 38.000 -0.066 0.000 1.069 204 I HN 0.134 nan 8.210 nan 0.000 0.424 205 K N 0.414 120.821 120.400 0.011 0.000 2.147 205 K HA -0.140 4.180 4.320 -0.001 0.000 0.205 205 K C 1.480 178.088 176.600 0.013 0.000 1.049 205 K CA 1.424 57.730 56.287 0.030 0.000 0.936 205 K CB -0.721 31.805 32.500 0.045 0.000 0.722 205 K HN 0.485 nan 8.250 nan 0.000 0.446 206 D N 0.225 120.625 120.400 0.000 0.000 2.355 206 D HA 0.067 4.707 4.640 -0.001 0.000 0.218 206 D C 0.657 176.955 176.300 -0.004 0.000 1.004 206 D CA 0.567 54.566 54.000 -0.001 0.000 0.880 206 D CB 0.489 41.285 40.800 -0.006 0.000 0.911 206 D HN 0.277 nan 8.370 nan 0.000 0.528 207 G N 1.103 109.898 108.800 -0.008 0.000 2.435 207 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.603 207 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.603 207 G C -1.738 173.150 174.900 -0.020 0.000 1.496 207 G CA -0.898 44.197 45.100 -0.009 0.000 0.896 207 G HN -0.073 nan 8.290 nan 0.000 0.657 208 D N 1.321 121.712 120.400 -0.016 0.000 2.485 208 D HA 0.360 5.000 4.640 -0.001 0.000 0.221 208 D C 0.514 176.799 176.300 -0.026 0.000 1.112 208 D CA -0.160 53.826 54.000 -0.023 0.000 0.911 208 D CB 0.430 41.222 40.800 -0.014 0.000 1.019 208 D HN 0.403 nan 8.370 nan 0.000 0.516 209 K N 2.591 122.969 120.400 -0.037 0.000 2.270 209 K HA 0.311 4.630 4.320 -0.001 0.000 0.276 209 K C 0.286 176.852 176.600 -0.055 0.000 1.023 209 K CA -0.497 55.764 56.287 -0.044 0.000 0.955 209 K CB 1.278 33.742 32.500 -0.060 0.000 0.975 209 K HN 0.091 nan 8.250 nan 0.000 0.471 210 R N 2.411 122.880 120.500 -0.051 0.000 2.272 210 R HA 0.262 4.602 4.340 -0.001 0.000 0.323 210 R C -0.967 175.283 176.300 -0.083 0.000 1.002 210 R CA -0.644 55.419 56.100 -0.062 0.000 0.900 210 R CB 0.879 31.157 30.300 -0.037 0.000 1.151 210 R HN 0.299 nan 8.270 nan 0.000 0.507 211 V N 4.842 124.684 119.914 -0.120 0.000 2.439 211 V HA 0.298 4.417 4.120 -0.001 0.000 0.282 211 V C 0.119 176.114 176.094 -0.165 0.000 1.039 211 V CA -0.827 61.379 62.300 -0.157 0.000 0.913 211 V CB 1.647 33.350 31.823 -0.200 0.000 0.983 211 V HN 0.382 nan 8.190 nan 0.000 0.460 212 L N 5.626 126.759 121.223 -0.151 0.000 2.325 212 L HA 0.618 4.958 4.340 -0.001 0.000 0.279 212 L C -0.107 176.672 176.870 -0.151 0.000 1.054 212 L CA -0.222 54.508 54.840 -0.183 0.000 0.804 212 L CB 1.750 43.760 42.059 -0.081 0.000 1.200 212 L HN 0.407 nan 8.230 nan 0.000 0.436 213 V N 3.616 123.425 119.914 -0.176 0.000 2.483 213 V HA 0.495 4.615 4.120 -0.001 0.000 0.297 213 V C -0.358 175.728 176.094 -0.013 0.000 1.027 213 V CA -0.764 61.483 62.300 -0.087 0.000 0.855 213 V CB 2.196 33.957 31.823 -0.103 0.000 0.995 213 V HN 0.392 nan 8.190 nan 0.000 0.424 214 V N 3.518 123.475 119.914 0.073 0.000 2.334 214 V HA 0.403 4.523 4.120 -0.001 0.000 0.281 214 V C 0.418 176.570 176.094 0.097 0.000 1.016 214 V CA -0.294 62.098 62.300 0.154 0.000 0.832 214 V CB 0.991 32.921 31.823 0.178 0.000 0.999 214 V HN 1.043 nan 8.190 nan 0.000 0.439 215 D N 4.426 124.882 120.400 0.094 0.000 2.708 215 D HA -0.191 4.448 4.640 -0.001 0.000 0.236 215 D C 1.288 177.617 176.300 0.048 0.000 1.146 215 D CA 2.128 56.167 54.000 0.066 0.000 0.662 215 D CB -1.045 39.793 40.800 0.064 0.000 1.059 215 D HN 1.333 nan 8.370 nan 0.000 0.428 216 G N -0.602 108.219 108.800 0.036 0.000 2.241 216 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.244 216 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.244 216 G C 0.131 175.050 174.900 0.031 0.000 0.998 216 G CA 0.405 45.522 45.100 0.027 0.000 0.621 216 G HN 0.603 nan 8.290 nan 0.000 0.519 217 E N 2.413 122.639 120.200 0.043 0.000 2.115 217 E HA 0.579 4.928 4.350 -0.001 0.000 0.282 217 E C -2.364 174.263 176.600 0.046 0.000 0.987 217 E CA -2.432 54.004 56.400 0.060 0.000 0.797 217 E CB 1.152 30.891 29.700 0.066 0.000 1.086 217 E HN 0.221 nan 8.360 nan 0.000 0.397 218 P HA 0.004 nan 4.420 nan 0.000 0.271 218 P C -0.704 176.551 177.300 -0.075 0.000 1.220 218 P CA -0.295 62.763 63.100 -0.071 0.000 0.768 218 P CB 0.687 32.278 31.700 -0.183 0.000 0.848 219 V N 7.117 126.976 119.914 -0.091 0.000 2.585 219 V HA 0.017 4.137 4.120 -0.001 0.000 0.296 219 V C -0.809 175.143 176.094 -0.236 0.000 1.035 219 V CA -0.525 61.733 62.300 -0.070 0.000 1.084 219 V CB 0.437 32.259 31.823 -0.001 0.000 0.953 219 V HN 0.642 nan 8.190 nan 0.000 0.483 220 P HA -0.033 nan 4.420 nan 0.000 0.239 220 P C -0.484 176.313 177.300 -0.838 0.000 1.184 220 P CA 0.863 63.644 63.100 -0.532 0.000 0.760 220 P CB 0.093 31.585 31.700 -0.347 0.000 0.884 221 Y N 0.023 120.151 120.300 -0.287 0.000 2.462 221 Y HA 0.382 4.931 4.550 -0.001 0.000 0.346 221 Y C 1.025 176.800 175.900 -0.207 0.000 0.976 221 Y CA -1.029 56.864 58.100 -0.344 0.000 1.044 221 Y CB 1.200 39.341 38.460 -0.531 0.000 1.230 221 Y HN 0.047 nan 8.280 nan 0.000 0.455 222 C N 1.372 120.666 119.300 -0.009 0.000 2.871 222 C HA 0.910 5.370 4.460 -0.001 0.000 0.351 222 C C -1.125 173.892 174.990 0.045 0.000 1.338 222 C CA -1.198 57.807 59.018 -0.022 0.000 1.686 222 C CB 1.219 28.900 27.740 -0.097 0.000 2.135 222 C HN 0.870 nan 8.230 nan 0.000 0.476 223 L N 1.942 123.180 121.223 0.024 0.000 2.343 223 L HA 0.709 5.049 4.340 -0.001 0.000 0.278 223 L C 0.173 177.053 176.870 0.016 0.000 0.996 223 L CA -0.233 54.632 54.840 0.042 0.000 0.831 223 L CB 1.058 43.142 42.059 0.041 0.000 1.232 223 L HN 1.106 nan 8.230 nan 0.000 0.413 224 A N 5.749 128.583 122.820 0.022 0.000 2.309 224 A HA 0.629 4.949 4.320 -0.001 0.000 0.290 224 A C 0.217 177.807 177.584 0.010 0.000 1.206 224 A CA -0.595 51.447 52.037 0.007 0.000 0.850 224 A CB 0.143 19.149 19.000 0.010 0.000 1.118 224 A HN 0.717 nan 8.150 nan 0.000 0.523 243 E N 3.002 123.217 120.200 0.025 0.000 2.220 243 E HA 0.483 4.832 4.350 -0.001 0.000 0.256 243 E C -2.688 173.956 176.600 0.073 0.000 0.881 243 E CA -2.185 54.236 56.400 0.036 0.000 0.766 243 E CB 2.695 32.414 29.700 0.032 0.000 1.187 243 E HN 0.190 nan 8.360 nan 0.000 0.419 244 P HA 0.084 nan 4.420 nan 0.000 0.267 244 P C -1.072 176.433 177.300 0.342 0.000 1.205 244 P CA 0.190 63.432 63.100 0.237 0.000 0.765 244 P CB 0.557 32.431 31.700 0.291 0.000 0.828 245 R N 3.668 124.330 120.500 0.270 0.000 2.808 245 R HA 0.528 4.868 4.340 -0.001 0.000 0.272 245 R C -2.757 173.614 176.300 0.119 0.000 0.995 245 R CA -2.398 53.828 56.100 0.211 0.000 0.917 245 R CB 1.240 31.601 30.300 0.103 0.000 1.217 245 R HN 0.223 nan 8.270 nan 0.000 0.471 246 P HA 0.044 nan 4.420 nan 0.000 0.269 246 P C -0.377 176.846 177.300 -0.129 0.000 1.215 246 P CA -0.177 62.889 63.100 -0.057 0.000 0.780 246 P CB 0.488 32.190 31.700 0.004 0.000 0.898 247 L N 1.447 122.483 121.223 -0.311 0.000 2.490 247 L HA 0.116 4.456 4.340 -0.001 0.000 0.274 247 L C 1.476 178.239 176.870 -0.179 0.000 1.201 247 L CA 0.107 54.688 54.840 -0.433 0.000 0.869 247 L CB -0.158 41.219 42.059 -1.136 0.000 1.123 247 L HN 0.496 nan 8.230 nan 0.000 0.484 248 T N -1.646 112.842 114.554 -0.111 0.000 2.770 248 T HA 0.069 4.419 4.350 -0.001 0.000 0.281 248 T C 0.970 175.756 174.700 0.144 0.000 0.981 248 T CA -0.554 61.565 62.100 0.031 0.000 0.955 248 T CB 1.275 70.148 68.868 0.009 0.000 1.060 248 T HN 0.715 nan 8.240 nan 0.000 0.531 249 E N 0.118 120.420 120.200 0.170 0.000 2.085 249 E HA -0.183 4.167 4.350 -0.001 0.000 0.194 249 E C 2.192 178.877 176.600 0.142 0.000 0.994 249 E CA 1.649 58.165 56.400 0.194 0.000 0.801 249 E CB -0.261 29.497 29.700 0.097 0.000 0.743 249 E HN 0.798 nan 8.360 nan 0.000 0.453 250 S N 0.184 115.921 115.700 0.063 0.000 2.461 250 S HA -0.089 4.381 4.470 -0.001 0.000 0.228 250 S C 1.388 175.985 174.600 -0.004 0.000 1.005 250 S CA 0.818 59.035 58.200 0.028 0.000 0.942 250 S CB 0.027 63.229 63.200 0.003 0.000 0.776 250 S HN 0.196 nan 8.310 nan 0.000 0.514 251 D N 1.211 121.581 120.400 -0.049 0.000 2.097 251 D HA -0.035 4.604 4.640 -0.001 0.000 0.197 251 D C 1.375 177.582 176.300 -0.156 0.000 0.984 251 D CA 0.922 54.832 54.000 -0.150 0.000 0.826 251 D CB -0.431 40.211 40.800 -0.264 0.000 0.973 251 D HN 0.569 nan 8.370 nan 0.000 0.460 252 W N 1.953 123.210 121.300 -0.072 0.000 2.342 252 W HA -0.109 4.551 4.660 -0.001 0.000 0.297 252 W C 2.522 179.002 176.519 -0.066 0.000 1.213 252 W CA 0.664 57.965 57.345 -0.074 0.000 1.251 252 W CB -0.017 29.400 29.460 -0.071 0.000 1.136 252 W HN -0.051 nan 8.180 nan 0.000 0.526 253 K N 0.781 121.278 120.400 0.161 0.000 2.025 253 K HA -0.173 4.147 4.320 -0.001 0.000 0.207 253 K C 1.741 178.354 176.600 0.021 0.000 1.049 253 K CA 1.605 57.939 56.287 0.079 0.000 0.933 253 K CB -0.567 31.964 32.500 0.052 0.000 0.714 253 K HN 0.164 nan 8.250 nan 0.000 0.438 254 I N 1.386 121.943 120.570 -0.021 0.000 2.127 254 I HA -0.278 3.892 4.170 -0.001 0.000 0.241 254 I C 2.600 178.653 176.117 -0.107 0.000 1.075 254 I CA 1.398 62.653 61.300 -0.076 0.000 1.334 254 I CB -0.433 37.509 38.000 -0.096 0.000 1.040 254 I HN 0.264 nan 8.210 nan 0.000 0.405 255 A N 0.455 123.217 122.820 -0.096 0.000 1.933 255 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 255 A C 2.288 179.845 177.584 -0.044 0.000 1.175 255 A CA 1.354 53.329 52.037 -0.102 0.000 0.628 255 A CB -0.422 18.503 19.000 -0.126 0.000 0.814 255 A HN 0.254 nan 8.150 nan 0.000 0.444 256 R N -0.553 119.962 120.500 0.025 0.000 2.189 256 R HA -0.074 4.266 4.340 -0.001 0.000 0.223 256 R C 2.090 178.393 176.300 0.005 0.000 1.092 256 R CA 1.408 57.532 56.100 0.040 0.000 0.989 256 R CB -0.602 29.741 30.300 0.071 0.000 0.876 256 R HN 0.808 nan 8.270 nan 0.000 0.457 257 Q N -0.043 119.741 119.800 -0.027 0.000 2.187 257 Q HA 0.073 4.413 4.340 -0.001 0.000 0.199 257 Q C 1.899 177.844 176.000 -0.092 0.000 0.957 257 Q CA 0.746 56.532 55.803 -0.027 0.000 0.857 257 Q CB 0.244 28.966 28.738 -0.025 0.000 0.929 257 Q HN 0.272 nan 8.270 nan 0.000 0.453 258 I N -0.867 119.557 120.570 -0.242 0.000 2.494 258 I HA -0.026 4.144 4.170 -0.001 0.000 0.250 258 I C 2.244 178.279 176.117 -0.136 0.000 1.112 258 I CA 0.631 61.685 61.300 -0.409 0.000 1.438 258 I CB -0.668 36.994 38.000 -0.564 0.000 1.111 258 I HN 0.258 nan 8.210 nan 0.000 0.431 259 G N 2.749 111.498 108.800 -0.085 0.000 2.703 259 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.222 259 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.222 259 G C -0.577 174.334 174.900 0.019 0.000 1.183 259 G CA 1.414 46.500 45.100 -0.023 0.000 0.775 259 G HN 0.292 nan 8.290 nan 0.000 0.615 260 P HA -0.027 nan 4.420 nan 0.000 0.216 260 P C 2.044 179.392 177.300 0.081 0.000 1.150 260 P CA 1.933 65.067 63.100 0.057 0.000 0.837 260 P CB -0.242 31.494 31.700 0.060 0.000 0.786 261 T N -0.633 113.994 114.554 0.122 0.000 2.821 261 T HA -0.041 4.308 4.350 -0.001 0.000 0.267 261 T C 1.685 176.474 174.700 0.149 0.000 1.046 261 T CA 0.961 63.170 62.100 0.181 0.000 1.139 261 T CB -0.751 68.326 68.868 0.348 0.000 0.871 261 T HN 0.070 nan 8.240 nan 0.000 0.454 262 L N 0.616 121.903 121.223 0.106 0.000 2.072 262 L HA -0.009 4.331 4.340 -0.001 0.000 0.205 262 L C 2.680 179.578 176.870 0.047 0.000 1.079 262 L CA 1.216 56.099 54.840 0.072 0.000 0.752 262 L CB -0.484 41.593 42.059 0.031 0.000 0.906 262 L HN 0.187 nan 8.230 nan 0.000 0.436 263 K N 0.948 121.375 120.400 0.045 0.000 2.026 263 K HA -0.225 4.095 4.320 -0.001 0.000 0.208 263 K C 2.037 178.659 176.600 0.036 0.000 1.048 263 K CA 1.894 58.205 56.287 0.039 0.000 0.929 263 K CB 0.018 32.541 32.500 0.038 0.000 0.713 263 K HN 0.496 nan 8.250 nan 0.000 0.439 264 E N 0.120 120.346 120.200 0.043 0.000 2.274 264 E HA -0.150 4.200 4.350 -0.001 0.000 0.194 264 E C 1.247 177.862 176.600 0.025 0.000 0.996 264 E CA 0.841 57.263 56.400 0.036 0.000 0.840 264 E CB 0.046 29.772 29.700 0.044 0.000 0.772 264 E HN 0.174 nan 8.360 nan 0.000 0.491 265 K N 0.262 120.677 120.400 0.024 0.000 2.487 265 K HA 0.068 4.387 4.320 -0.001 0.000 0.192 265 K C 0.758 177.347 176.600 -0.018 0.000 1.027 265 K CA 0.449 56.730 56.287 -0.010 0.000 1.054 265 K CB 0.255 32.734 32.500 -0.034 0.000 0.824 265 K HN 0.375 nan 8.250 nan 0.000 0.510 266 G N 1.769 110.571 108.800 0.003 0.000 2.160 266 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.251 266 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.251 266 G C 0.004 174.908 174.900 0.007 0.000 1.008 266 G CA -0.106 44.998 45.100 0.007 0.000 0.724 266 G HN 0.255 nan 8.290 nan 0.000 0.514 267 L N 0.755 121.978 121.223 0.001 0.000 2.375 267 L HA 0.384 4.724 4.340 -0.001 0.000 0.276 267 L C 1.911 178.800 176.870 0.031 0.000 1.162 267 L CA -0.620 54.219 54.840 -0.001 0.000 0.991 267 L CB 0.235 42.276 42.059 -0.030 0.000 1.315 267 L HN 0.181 nan 8.230 nan 0.000 0.431 268 I N 1.485 122.094 120.570 0.064 0.000 2.500 268 I HA -0.103 4.067 4.170 -0.001 0.000 0.252 268 I C 0.407 176.637 176.117 0.188 0.000 1.142 268 I CA 1.105 62.466 61.300 0.103 0.000 1.451 268 I CB 0.179 38.237 38.000 0.097 0.000 1.093 268 I HN 0.337 nan 8.210 nan 0.000 0.430 269 F N 1.460 121.414 119.950 0.007 0.000 2.553 269 F HA 0.590 5.116 4.527 -0.001 0.000 0.335 269 F C -0.806 174.994 175.800 -0.001 0.000 1.148 269 F CA -0.926 57.078 58.000 0.007 0.000 0.963 269 F CB 0.974 39.984 39.000 0.016 0.000 1.217 269 F HN -0.444 nan 8.300 nan 0.000 0.441 270 V N 4.371 124.015 119.914 -0.450 0.000 2.823 270 V HA 0.818 4.938 4.120 -0.001 0.000 0.312 270 V C 0.059 175.869 176.094 -0.473 0.000 1.072 270 V CA -0.761 61.321 62.300 -0.363 0.000 0.937 270 V CB 1.975 33.694 31.823 -0.174 0.000 1.013 270 V HN 0.906 nan 8.190 nan 0.000 0.430 271 G N 3.245 111.840 108.800 -0.343 0.000 2.415 271 G HA2 0.712 4.672 3.960 -0.001 0.000 0.327 271 G HA3 0.712 4.672 3.960 -0.001 0.000 0.327 271 G C -1.176 173.618 174.900 -0.175 0.000 1.182 271 G CA -0.533 44.408 45.100 -0.266 0.000 0.924 271 G HN 0.556 nan 8.290 nan 0.000 0.470 272 L N 1.684 122.813 121.223 -0.157 0.000 2.334 272 L HA 0.421 4.761 4.340 -0.001 0.000 0.276 272 L C -0.939 175.866 176.870 -0.108 0.000 1.014 272 L CA -1.090 53.672 54.840 -0.130 0.000 0.815 272 L CB 2.197 44.167 42.059 -0.149 0.000 1.268 272 L HN 0.323 nan 8.230 nan 0.000 0.428 273 D N 3.612 123.962 120.400 -0.083 0.000 2.329 273 D HA 0.573 5.212 4.640 -0.001 0.000 0.232 273 D C -0.498 175.762 176.300 -0.067 0.000 1.088 273 D CA 0.126 54.086 54.000 -0.066 0.000 0.835 273 D CB 1.736 42.508 40.800 -0.047 0.000 1.078 273 D HN 0.225 nan 8.370 nan 0.000 0.495 274 I N 2.812 123.340 120.570 -0.070 0.000 2.466 274 I HA 0.398 4.568 4.170 -0.001 0.000 0.289 274 I C -0.361 175.720 176.117 -0.061 0.000 1.026 274 I CA -0.713 60.545 61.300 -0.070 0.000 1.078 274 I CB 1.898 39.846 38.000 -0.087 0.000 1.249 274 I HN 0.116 nan 8.210 nan 0.000 0.429 275 I N 5.563 126.097 120.570 -0.059 0.000 2.382 275 I HA 0.465 4.635 4.170 -0.001 0.000 0.285 275 I C 0.943 177.021 176.117 -0.065 0.000 1.007 275 I CA -0.024 61.238 61.300 -0.063 0.000 1.142 275 I CB 1.383 39.338 38.000 -0.075 0.000 1.289 275 I HN 0.923 nan 8.210 nan 0.000 0.453 276 G N 6.007 114.773 108.800 -0.058 0.000 2.601 276 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.306 276 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.306 276 G C 0.409 175.282 174.900 -0.045 0.000 1.172 276 G CA 0.622 45.692 45.100 -0.049 0.000 0.966 276 G HN 0.800 nan 8.290 nan 0.000 0.542 277 D N 0.652 121.027 120.400 -0.041 0.000 2.501 277 D HA 0.393 5.033 4.640 -0.001 0.000 0.224 277 D C 0.733 177.012 176.300 -0.036 0.000 1.202 277 D CA -0.154 53.825 54.000 -0.035 0.000 0.829 277 D CB 0.339 41.126 40.800 -0.022 0.000 1.023 277 D HN 0.284 nan 8.370 nan 0.000 0.499 278 R N 0.614 121.088 120.500 -0.043 0.000 2.393 278 R HA 0.463 4.802 4.340 -0.001 0.000 0.310 278 R C -0.854 175.419 176.300 -0.046 0.000 0.968 278 R CA -0.972 55.104 56.100 -0.039 0.000 0.867 278 R CB 1.253 31.528 30.300 -0.041 0.000 1.124 278 R HN 0.145 nan 8.270 nan 0.000 0.450 279 L N 2.765 123.963 121.223 -0.043 0.000 2.313 279 L HA 0.295 4.635 4.340 -0.001 0.000 0.282 279 L C 0.878 177.731 176.870 -0.030 0.000 1.092 279 L CA 0.692 55.501 54.840 -0.052 0.000 0.831 279 L CB 1.112 43.128 42.059 -0.071 0.000 1.159 279 L HN 0.915 nan 8.230 nan 0.000 0.442 280 T N 0.525 115.061 114.554 -0.030 0.000 3.018 280 T HA 0.360 4.710 4.350 -0.001 0.000 0.246 280 T C 0.557 175.255 174.700 -0.002 0.000 1.026 280 T CA 0.020 62.113 62.100 -0.012 0.000 1.081 280 T CB 0.102 68.960 68.868 -0.016 0.000 0.970 280 T HN 0.590 nan 8.240 nan 0.000 0.475 281 E N -0.546 119.645 120.200 -0.014 0.000 2.430 281 E HA 0.631 4.981 4.350 -0.001 0.000 0.279 281 E C -1.853 174.733 176.600 -0.022 0.000 1.003 281 E CA -0.813 55.582 56.400 -0.007 0.000 0.801 281 E CB 2.760 32.452 29.700 -0.014 0.000 1.313 281 E HN 0.205 nan 8.360 nan 0.000 0.459 282 I N 2.496 123.061 120.570 -0.008 0.000 2.466 282 I HA 0.212 4.382 4.170 -0.001 0.000 0.279 282 I C -0.696 175.391 176.117 -0.050 0.000 1.033 282 I CA -0.627 60.664 61.300 -0.016 0.000 1.123 282 I CB 1.204 39.256 38.000 0.087 0.000 1.237 282 I HN 0.264 nan 8.210 nan 0.000 0.460 283 N N 5.968 124.616 118.700 -0.085 0.000 2.401 283 N HA 0.133 4.873 4.740 -0.001 0.000 0.255 283 N C 0.476 175.915 175.510 -0.118 0.000 1.110 283 N CA -0.015 52.974 53.050 -0.100 0.000 0.949 283 N CB 1.556 39.987 38.487 -0.094 0.000 1.110 283 N HN 0.474 nan 8.380 nan 0.000 0.490 284 V N 0.845 120.684 119.914 -0.125 0.000 3.528 284 V HA 0.137 4.257 4.120 -0.001 0.000 0.294 284 V C 1.613 177.674 176.094 -0.056 0.000 1.404 284 V CA 0.670 62.904 62.300 -0.110 0.000 1.065 284 V CB -0.275 31.453 31.823 -0.160 0.000 0.904 284 V HN 0.649 nan 8.190 nan 0.000 0.435 285 T N -3.177 111.348 114.554 -0.049 0.000 2.898 285 T HA 0.149 4.499 4.350 -0.001 0.000 0.241 285 T C 1.223 175.999 174.700 0.128 0.000 1.024 285 T CA 1.028 63.160 62.100 0.053 0.000 1.174 285 T CB -0.062 68.789 68.868 -0.029 0.000 0.873 285 T HN 0.327 nan 8.240 nan 0.000 0.422 286 S N 2.808 118.567 115.700 0.097 0.000 2.399 286 S HA 0.387 4.857 4.470 -0.001 0.000 0.198 286 S C -2.806 171.865 174.600 0.118 0.000 1.294 286 S CA -1.224 57.058 58.200 0.137 0.000 1.237 286 S CB 0.538 63.820 63.200 0.136 0.000 1.286 286 S HN 0.384 nan 8.310 nan 0.000 0.404 287 P HA 0.084 nan 4.420 nan 0.000 0.265 287 P C 0.150 177.551 177.300 0.168 0.000 1.187 287 P CA 0.443 63.555 63.100 0.019 0.000 0.766 287 P CB 0.863 32.404 31.700 -0.265 0.000 0.820 288 T N 0.783 115.397 114.554 0.100 0.000 2.644 288 T HA 0.425 4.774 4.350 -0.001 0.000 0.253 288 T C -0.136 174.630 174.700 0.110 0.000 0.910 288 T CA 0.142 62.322 62.100 0.134 0.000 1.066 288 T CB -0.001 68.920 68.868 0.089 0.000 1.484 288 T HN 0.510 nan 8.240 nan 0.000 0.560 289 C N -0.075 119.280 119.300 0.093 0.000 4.924 289 C HA -0.104 4.356 4.460 -0.001 0.000 0.239 289 C C 1.929 176.979 174.990 0.100 0.000 1.180 289 C CA 0.098 59.162 59.018 0.076 0.000 1.530 289 C CB -2.933 24.837 27.740 0.051 0.000 1.701 289 C HN 0.782 nan 8.230 nan 0.000 0.666 290 I N 0.384 121.031 120.570 0.129 0.000 2.142 290 I HA -0.202 3.967 4.170 -0.001 0.000 0.240 290 I C 2.617 178.788 176.117 0.090 0.000 1.078 290 I CA 1.667 63.043 61.300 0.126 0.000 1.343 290 I CB -0.403 37.669 38.000 0.120 0.000 1.046 290 I HN 0.410 nan 8.210 nan 0.000 0.405 291 R N 0.863 121.406 120.500 0.073 0.000 2.105 291 R HA -0.193 4.146 4.340 -0.001 0.000 0.239 291 R C 2.060 178.388 176.300 0.047 0.000 1.135 291 R CA 1.461 57.595 56.100 0.056 0.000 0.967 291 R CB -0.660 29.670 30.300 0.051 0.000 0.861 291 R HN 0.425 nan 8.270 nan 0.000 0.442 292 E N 0.236 120.466 120.200 0.050 0.000 2.106 292 E HA -0.046 4.304 4.350 -0.001 0.000 0.192 292 E C 2.014 178.649 176.600 0.058 0.000 0.984 292 E CA 0.840 57.265 56.400 0.041 0.000 0.806 292 E CB -0.120 29.604 29.700 0.041 0.000 0.750 292 E HN 0.314 nan 8.360 nan 0.000 0.458 293 I N 0.578 121.205 120.570 0.095 0.000 2.406 293 I HA -0.148 4.021 4.170 -0.001 0.000 0.249 293 I C 1.908 178.113 176.117 0.147 0.000 1.122 293 I CA 0.871 62.268 61.300 0.160 0.000 1.431 293 I CB -0.143 37.959 38.000 0.171 0.000 1.087 293 I HN 0.057 nan 8.210 nan 0.000 0.424 294 E N 1.100 121.358 120.200 0.098 0.000 2.268 294 E HA -0.139 4.210 4.350 -0.001 0.000 0.195 294 E C 2.246 178.861 176.600 0.025 0.000 0.995 294 E CA 0.979 57.424 56.400 0.075 0.000 0.836 294 E CB -0.014 29.723 29.700 0.061 0.000 0.763 294 E HN 0.501 nan 8.360 nan 0.000 0.491 295 A N 1.025 123.844 122.820 -0.001 0.000 1.970 295 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 295 A C 1.987 179.500 177.584 -0.119 0.000 1.170 295 A CA 0.849 52.860 52.037 -0.043 0.000 0.645 295 A CB 0.094 19.074 19.000 -0.034 0.000 0.816 295 A HN 0.013 nan 8.150 nan 0.000 0.447 296 E N -1.943 118.139 120.200 -0.197 0.000 2.452 296 E HA 0.220 4.570 4.350 -0.001 0.000 0.197 296 E C -1.049 175.082 176.600 -0.782 0.000 1.022 296 E CA 0.123 56.243 56.400 -0.467 0.000 0.890 296 E CB 0.308 29.699 29.700 -0.515 0.000 0.918 296 E HN 0.442 nan 8.360 nan 0.000 0.496 297 F N 0.249 120.078 119.950 -0.202 0.000 2.599 297 F HA 0.310 4.837 4.527 -0.001 0.000 0.311 297 F C -1.949 173.745 175.800 -0.176 0.000 1.076 297 F CA -2.417 55.383 58.000 -0.333 0.000 0.937 297 F CB 1.781 40.353 39.000 -0.714 0.000 1.282 297 F HN -0.257 nan 8.300 nan 0.000 0.460 298 P HA 0.118 nan 4.420 nan 0.000 0.220 298 P C -0.759 176.629 177.300 0.148 0.000 1.778 298 P CA 0.368 63.536 63.100 0.113 0.000 0.912 298 P CB 0.590 32.360 31.700 0.116 0.000 1.861 299 V N -0.040 119.967 119.914 0.155 0.000 2.656 299 V HA 0.476 4.596 4.120 -0.001 0.000 0.307 299 V C -0.543 175.616 176.094 0.109 0.000 1.051 299 V CA -0.718 61.678 62.300 0.160 0.000 0.893 299 V CB 2.377 34.347 31.823 0.246 0.000 0.999 299 V HN 0.148 nan 8.190 nan 0.000 0.426 300 S N 6.137 121.885 115.700 0.081 0.000 2.488 300 S HA 0.419 4.889 4.470 -0.001 0.000 0.310 300 S C 0.923 175.553 174.600 0.051 0.000 1.093 300 S CA -0.580 57.651 58.200 0.051 0.000 1.129 300 S CB 0.342 63.557 63.200 0.026 0.000 0.989 300 S HN 0.642 nan 8.310 nan 0.000 0.479 301 I N 3.534 124.141 120.570 0.063 0.000 2.315 301 I HA -0.129 4.041 4.170 -0.001 0.000 0.248 301 I C 2.721 178.840 176.117 0.003 0.000 1.117 301 I CA 1.462 62.804 61.300 0.071 0.000 1.404 301 I CB -0.490 37.582 38.000 0.120 0.000 1.071 301 I HN 0.704 nan 8.210 nan 0.000 0.419 302 T N -1.531 113.000 114.554 -0.038 0.000 2.867 302 T HA -0.038 4.312 4.350 -0.001 0.000 0.268 302 T C 1.980 176.634 174.700 -0.077 0.000 1.057 302 T CA 1.021 63.062 62.100 -0.100 0.000 1.136 302 T CB -0.898 67.908 68.868 -0.103 0.000 0.874 302 T HN 0.413 nan 8.240 nan 0.000 0.466 303 G N 1.156 109.932 108.800 -0.040 0.000 2.394 303 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.215 303 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.215 303 G C 1.633 176.531 174.900 -0.002 0.000 1.165 303 G CA 0.630 45.714 45.100 -0.027 0.000 0.784 303 G HN 0.465 nan 8.290 nan 0.000 0.535 304 M N -0.079 119.531 119.600 0.017 0.000 2.149 304 M HA 0.056 4.535 4.480 -0.001 0.000 0.261 304 M C 2.489 178.809 176.300 0.033 0.000 1.064 304 M CA 0.986 56.308 55.300 0.038 0.000 1.102 304 M CB -0.311 32.327 32.600 0.064 0.000 1.369 304 M HN 0.161 nan 8.290 nan 0.000 0.408 305 L N 0.044 121.267 121.223 -0.001 0.000 2.017 305 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 305 L C 2.446 179.317 176.870 0.002 0.000 1.073 305 L CA 1.317 56.143 54.840 -0.025 0.000 0.745 305 L CB -0.161 41.795 42.059 -0.172 0.000 0.894 305 L HN 0.371 nan 8.230 nan 0.000 0.432 306 M N -0.966 118.632 119.600 -0.003 0.000 2.254 306 M HA -0.151 4.328 4.480 -0.001 0.000 0.265 306 M C 1.752 178.100 176.300 0.080 0.000 1.066 306 M CA 1.195 56.528 55.300 0.056 0.000 1.123 306 M CB -1.327 31.273 32.600 0.001 0.000 1.388 306 M HN 0.188 nan 8.290 nan 0.000 0.425 307 D N 0.950 121.379 120.400 0.049 0.000 2.117 307 D HA -0.060 4.580 4.640 -0.001 0.000 0.197 307 D C 2.059 178.389 176.300 0.051 0.000 0.987 307 D CA 1.670 55.700 54.000 0.051 0.000 0.829 307 D CB -0.133 40.690 40.800 0.039 0.000 0.961 307 D HN 0.325 nan 8.370 nan 0.000 0.460 308 A N 0.648 123.498 122.820 0.049 0.000 1.898 308 A HA -0.114 4.206 4.320 -0.001 0.000 0.216 308 A C 2.388 180.000 177.584 0.047 0.000 1.181 308 A CA 0.768 52.835 52.037 0.049 0.000 0.620 308 A CB -0.642 18.393 19.000 0.058 0.000 0.819 308 A HN 0.171 nan 8.150 nan 0.000 0.442 309 I N -0.468 120.133 120.570 0.053 0.000 2.142 309 I HA -0.270 3.900 4.170 -0.001 0.000 0.240 309 I C 2.517 178.654 176.117 0.034 0.000 1.078 309 I CA 1.722 63.050 61.300 0.047 0.000 1.343 309 I CB -0.449 37.592 38.000 0.069 0.000 1.046 309 I HN 0.427 nan 8.210 nan 0.000 0.405 310 E N 0.751 120.983 120.200 0.053 0.000 2.118 310 E HA -0.242 4.108 4.350 -0.001 0.000 0.195 310 E C 2.264 178.877 176.600 0.022 0.000 0.992 310 E CA 1.281 57.701 56.400 0.034 0.000 0.804 310 E CB -0.181 29.559 29.700 0.066 0.000 0.741 310 E HN 0.535 nan 8.360 nan 0.000 0.458 311 A N 1.533 124.370 122.820 0.028 0.000 1.877 311 A HA -0.170 4.150 4.320 -0.001 0.000 0.216 311 A C 2.037 179.630 177.584 0.015 0.000 1.186 311 A CA 1.057 53.107 52.037 0.022 0.000 0.620 311 A CB -0.240 18.777 19.000 0.027 0.000 0.822 311 A HN 0.029 nan 8.150 nan 0.000 0.443 312 R N -0.132 120.378 120.500 0.017 0.000 2.096 312 R HA -0.024 4.316 4.340 -0.001 0.000 0.235 312 R C 1.898 178.199 176.300 0.001 0.000 1.127 312 R CA 1.066 57.173 56.100 0.011 0.000 0.968 312 R CB -0.972 29.337 30.300 0.015 0.000 0.861 312 R HN 0.589 nan 8.270 nan 0.000 0.440 313 L N 0.519 121.738 121.223 -0.007 0.000 2.376 313 L HA -0.110 4.230 4.340 -0.001 0.000 0.219 313 L C 1.476 178.336 176.870 -0.016 0.000 1.133 313 L CA 0.948 55.776 54.840 -0.020 0.000 0.816 313 L CB -0.151 41.883 42.059 -0.041 0.000 0.933 313 L HN 0.054 nan 8.230 nan 0.000 0.449 314 Q N -1.002 118.793 119.800 -0.007 0.000 2.319 314 Q HA 0.023 4.363 4.340 -0.001 0.000 0.209 314 Q C 1.616 177.615 176.000 -0.001 0.000 0.884 314 Q CA 0.272 56.073 55.803 -0.005 0.000 0.938 314 Q CB 0.488 29.226 28.738 -0.000 0.000 1.098 314 Q HN 0.385 nan 8.270 nan 0.000 0.517 315 Q N -0.603 119.198 119.800 0.001 0.000 2.444 315 Q HA 0.018 4.358 4.340 -0.001 0.000 0.206 315 Q C 0.148 176.149 176.000 0.001 0.000 0.948 315 Q CA 0.399 56.204 55.803 0.003 0.000 0.946 315 Q CB 0.502 29.244 28.738 0.007 0.000 1.027 315 Q HN 0.072 nan 8.270 nan 0.000 0.513 316 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 316 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 316 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 316 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 316 Q HN 0.000 nan 8.270 nan 0.000 0.481