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 1uwc_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASTQGISEDL YNRLVEMATI SQAAYADLcN IPSTIIKGEK IYNAQTDING DATA SEQUENCE WILRDDTSKE IITVFRGTGS DTNLQLDTNY TLTPFDTLPQ CNDCEVHGGY DATA SEQUENCE YIGWISVQDQ VESLVKQQAS QYPDYALTVT GHSLGASMAA LTAAQLSATY DATA SEQUENCE DNVRLYTFGE PRSGNQAFAS YMNDAFQVSS PETTQYFRVT HSNDGIPNLP DATA SEQUENCE PAEQGYAHGG VEYWSVDPYS AQNTFVcTGD EVQcCEAQGG QGVNDAHTTY DATA SEQUENCE FGMTSGAcTW V 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 S N -0.787 114.942 115.700 0.048 0.000 2.194 2 S HA 0.457 4.928 4.470 0.002 0.000 0.249 2 S C 0.053 174.756 174.600 0.172 0.000 0.777 2 S CA 1.217 59.496 58.200 0.131 0.000 0.947 2 S CB 0.084 63.352 63.200 0.113 0.000 1.282 2 S HN 1.965 nan 8.310 nan 0.000 0.383 3 T N 1.425 116.083 114.554 0.174 0.000 3.151 3 T HA 0.449 4.800 4.350 0.002 0.000 0.239 3 T C 0.526 175.288 174.700 0.104 0.000 0.979 3 T CA 0.660 62.827 62.100 0.111 0.000 1.194 3 T CB -0.139 68.764 68.868 0.058 0.000 0.982 3 T HN 1.018 nan 8.240 nan 0.000 0.428 4 Q N -0.325 119.519 119.800 0.074 0.000 2.756 4 Q HA 0.589 4.930 4.340 0.002 0.000 0.295 4 Q C -0.528 175.402 176.000 -0.115 0.000 0.903 4 Q CA -1.210 54.573 55.803 -0.033 0.000 0.768 4 Q CB 0.677 29.411 28.738 -0.007 0.000 1.472 4 Q HN 0.319 nan 8.270 nan 0.000 0.416 5 G N 0.395 109.075 108.800 -0.201 0.000 2.525 5 G HA2 0.644 4.606 3.960 0.002 0.000 0.287 5 G HA3 0.644 4.606 3.960 0.002 0.000 0.287 5 G C -0.099 174.802 174.900 0.002 0.000 1.350 5 G CA -0.633 44.371 45.100 -0.160 0.000 1.039 5 G HN 0.761 nan 8.290 nan 0.000 0.513 6 I N -2.472 118.133 120.570 0.059 0.000 3.067 6 I HA 0.682 4.853 4.170 0.002 0.000 0.312 6 I C 0.384 176.544 176.117 0.071 0.000 1.073 6 I CA -1.011 60.364 61.300 0.125 0.000 1.016 6 I CB 2.127 40.272 38.000 0.241 0.000 1.227 6 I HN 0.552 nan 8.210 nan 0.000 0.456 7 S N 1.100 116.848 115.700 0.080 0.000 2.584 7 S HA 0.169 4.641 4.470 0.002 0.000 0.270 7 S C 0.653 175.287 174.600 0.056 0.000 1.346 7 S CA -0.209 58.020 58.200 0.048 0.000 1.018 7 S CB 1.066 64.294 63.200 0.046 0.000 0.899 7 S HN 0.801 nan 8.310 nan 0.000 0.542 8 E N 1.517 121.733 120.200 0.027 0.000 2.110 8 E HA -0.120 4.232 4.350 0.002 0.000 0.193 8 E C 2.256 178.896 176.600 0.066 0.000 0.988 8 E CA 1.529 57.956 56.400 0.045 0.000 0.804 8 E CB -0.769 28.934 29.700 0.006 0.000 0.745 8 E HN 0.946 nan 8.360 nan 0.000 0.458 9 D N 1.301 121.718 120.400 0.027 0.000 2.097 9 D HA -0.131 4.510 4.640 0.002 0.000 0.195 9 D C 1.937 178.222 176.300 -0.026 0.000 0.989 9 D CA 1.221 55.219 54.000 -0.003 0.000 0.827 9 D CB -0.565 40.231 40.800 -0.007 0.000 0.966 9 D HN 0.019 nan 8.370 nan 0.000 0.456 10 L N -0.992 120.229 121.223 -0.004 0.000 2.056 10 L HA -0.015 4.327 4.340 0.002 0.000 0.207 10 L C 2.380 179.201 176.870 -0.081 0.000 1.078 10 L CA 1.883 56.688 54.840 -0.058 0.000 0.749 10 L CB -0.896 41.157 42.059 -0.009 0.000 0.901 10 L HN 0.487 nan 8.230 nan 0.000 0.433 11 Y N 0.611 120.841 120.300 -0.117 0.000 2.114 11 Y HA -0.315 4.236 4.550 0.002 0.000 0.282 11 Y C 2.380 178.122 175.900 -0.264 0.000 1.165 11 Y CA 2.258 60.257 58.100 -0.169 0.000 1.148 11 Y CB -0.379 38.022 38.460 -0.098 0.000 0.972 11 Y HN 0.360 nan 8.280 nan 0.000 0.504 12 N N 0.298 118.892 118.700 -0.176 0.000 2.166 12 N HA -0.135 4.606 4.740 0.002 0.000 0.186 12 N C 1.877 177.175 175.510 -0.354 0.000 1.019 12 N CA 1.441 54.327 53.050 -0.274 0.000 0.856 12 N CB -0.357 38.060 38.487 -0.116 0.000 0.993 12 N HN 0.453 nan 8.380 nan 0.000 0.426 13 R N 0.513 120.826 120.500 -0.312 0.000 2.081 13 R HA 0.020 4.361 4.340 0.002 0.000 0.235 13 R C 2.233 178.242 176.300 -0.484 0.000 1.131 13 R CA 0.810 56.685 56.100 -0.375 0.000 0.960 13 R CB -0.378 29.733 30.300 -0.316 0.000 0.856 13 R HN 0.222 nan 8.270 nan 0.000 0.436 14 L N 0.150 121.108 121.223 -0.441 0.000 2.046 14 L HA -0.160 4.182 4.340 0.002 0.000 0.208 14 L C 2.414 178.998 176.870 -0.478 0.000 1.077 14 L CA 0.997 55.650 54.840 -0.311 0.000 0.747 14 L CB -0.567 41.360 42.059 -0.221 0.000 0.896 14 L HN 0.033 nan 8.230 nan 0.000 0.432 15 V N -0.082 119.320 119.914 -0.854 0.000 2.343 15 V HA -0.283 3.838 4.120 0.002 0.000 0.247 15 V C 2.538 178.310 176.094 -0.537 0.000 1.051 15 V CA 1.889 63.696 62.300 -0.822 0.000 1.036 15 V CB -0.486 30.816 31.823 -0.869 0.000 0.654 15 V HN 0.500 nan 8.190 nan 0.000 0.451 16 E N -0.313 119.610 120.200 -0.462 0.000 2.051 16 E HA -0.228 4.123 4.350 0.002 0.000 0.192 16 E C 2.291 178.651 176.600 -0.400 0.000 0.991 16 E CA 1.415 57.582 56.400 -0.388 0.000 0.799 16 E CB -0.059 29.440 29.700 -0.334 0.000 0.748 16 E HN 0.384 nan 8.360 nan 0.000 0.449 17 M N 0.115 119.474 119.600 -0.403 0.000 2.229 17 M HA -0.071 4.410 4.480 0.002 0.000 0.264 17 M C 2.362 178.408 176.300 -0.424 0.000 1.063 17 M CA 1.122 56.246 55.300 -0.294 0.000 1.114 17 M CB -0.878 31.566 32.600 -0.260 0.000 1.387 17 M HN 0.155 nan 8.290 nan 0.000 0.420 18 A N 0.028 122.376 122.820 -0.786 0.000 1.930 18 A HA -0.118 4.203 4.320 0.002 0.000 0.217 18 A C 2.308 179.428 177.584 -0.772 0.000 1.175 18 A CA 2.096 53.404 52.037 -1.215 0.000 0.627 18 A CB -1.002 17.449 19.000 -0.915 0.000 0.815 18 A HN 0.454 nan 8.150 nan 0.000 0.443 19 T N 0.554 114.699 114.554 -0.681 0.000 2.674 19 T HA -0.128 4.223 4.350 0.002 0.000 0.265 19 T C 1.810 176.105 174.700 -0.675 0.000 1.039 19 T CA 1.634 63.232 62.100 -0.837 0.000 1.150 19 T CB -0.453 68.000 68.868 -0.692 0.000 0.864 19 T HN 0.432 nan 8.240 nan 0.000 0.427 20 I N 1.150 121.456 120.570 -0.441 0.000 2.163 20 I HA -0.194 3.978 4.170 0.002 0.000 0.243 20 I C 2.743 178.735 176.117 -0.207 0.000 1.085 20 I CA 1.034 62.164 61.300 -0.282 0.000 1.347 20 I CB -0.429 37.445 38.000 -0.210 0.000 1.044 20 I HN 0.179 nan 8.210 nan 0.000 0.408 21 S N 0.083 115.658 115.700 -0.210 0.000 2.368 21 S HA -0.190 4.282 4.470 0.002 0.000 0.225 21 S C 1.963 176.557 174.600 -0.011 0.000 1.030 21 S CA 1.143 59.303 58.200 -0.066 0.000 0.999 21 S CB -0.189 62.994 63.200 -0.029 0.000 0.844 21 S HN 0.437 nan 8.310 nan 0.000 0.459 22 Q N 0.597 120.268 119.800 -0.214 0.000 2.245 22 Q HA 0.182 4.523 4.340 0.002 0.000 0.201 22 Q C 2.296 178.382 176.000 0.143 0.000 0.955 22 Q CA 1.041 56.775 55.803 -0.115 0.000 0.870 22 Q CB -0.496 27.959 28.738 -0.471 0.000 0.945 22 Q HN 0.572 nan 8.270 nan 0.000 0.461 23 A N 0.840 123.666 122.820 0.011 0.000 2.119 23 A HA 0.112 4.434 4.320 0.002 0.000 0.217 23 A C 2.198 179.865 177.584 0.139 0.000 1.153 23 A CA 1.114 53.303 52.037 0.254 0.000 0.692 23 A CB -0.306 18.785 19.000 0.152 0.000 0.799 23 A HN 0.296 nan 8.150 nan 0.000 0.458 24 A N -1.353 121.528 122.820 0.102 0.000 2.125 24 A HA -0.051 4.270 4.320 0.002 0.000 0.219 24 A C 1.717 179.438 177.584 0.229 0.000 1.156 24 A CA 1.089 53.217 52.037 0.150 0.000 0.671 24 A CB -0.746 18.350 19.000 0.160 0.000 0.794 24 A HN 0.603 nan 8.150 nan 0.000 0.459 25 Y N -1.250 119.163 120.300 0.187 0.000 2.583 25 Y HA 0.305 4.856 4.550 0.002 0.000 0.293 25 Y C 1.497 177.496 175.900 0.164 0.000 1.157 25 Y CA 0.748 58.958 58.100 0.183 0.000 1.315 25 Y CB 0.185 38.732 38.460 0.146 0.000 1.021 25 Y HN 0.304 nan 8.280 nan 0.000 0.536 26 A N -0.234 122.754 122.820 0.279 0.000 3.292 26 A HA 0.272 4.594 4.320 0.002 0.000 0.231 26 A C -0.220 177.429 177.584 0.108 0.000 0.952 26 A CA -0.397 51.745 52.037 0.176 0.000 1.044 26 A CB -0.258 18.818 19.000 0.126 0.000 1.236 26 A HN 0.356 nan 8.150 nan 0.000 0.525 27 D N 0.684 121.174 120.400 0.149 0.000 2.708 27 D HA -0.190 4.451 4.640 0.002 0.000 0.236 27 D C 0.330 176.492 176.300 -0.230 0.000 1.146 27 D CA 1.258 55.290 54.000 0.053 0.000 0.662 27 D CB -1.093 39.779 40.800 0.118 0.000 1.059 27 D HN 0.892 nan 8.370 nan 0.000 0.428 28 L N -2.795 118.218 121.223 -0.350 0.000 3.843 28 L HA -0.280 4.062 4.340 0.002 0.000 0.411 28 L C 1.347 178.147 176.870 -0.115 0.000 1.205 28 L CA 0.739 55.368 54.840 -0.352 0.000 0.945 28 L CB -2.569 39.091 42.059 -0.664 0.000 1.929 28 L HN 0.611 nan 8.230 nan 0.000 0.934 29 c N -0.508 118.090 118.600 -0.004 0.000 2.538 29 c HA 0.201 4.772 4.570 0.002 0.000 0.408 29 c C 1.686 175.847 174.090 0.118 0.000 1.421 29 c CA -0.014 56.321 56.329 0.010 0.000 1.642 29 c CB 0.246 42.729 42.510 -0.045 0.000 2.553 29 c HN 0.777 nan 8.230 nan 0.000 0.604 30 N N 0.309 119.031 118.700 0.037 0.000 2.714 30 N HA -0.215 4.526 4.740 0.002 0.000 0.250 30 N C -0.032 175.599 175.510 0.200 0.000 1.117 30 N CA 1.539 54.639 53.050 0.084 0.000 0.719 30 N CB -1.812 36.661 38.487 -0.023 0.000 1.081 30 N HN 1.056 nan 8.380 nan 0.000 0.557 31 I N -2.449 118.175 120.570 0.090 0.000 3.004 31 I HA 0.389 4.560 4.170 0.002 0.000 0.287 31 I C -1.598 174.502 176.117 -0.027 0.000 1.144 31 I CA -1.581 59.717 61.300 -0.004 0.000 1.353 31 I CB 0.028 37.969 38.000 -0.097 0.000 1.417 31 I HN -0.234 nan 8.210 nan 0.000 0.602 32 P HA 0.004 nan 4.420 nan 0.000 0.262 32 P C 0.396 177.663 177.300 -0.055 0.000 1.182 32 P CA 0.119 63.185 63.100 -0.056 0.000 0.761 32 P CB 0.693 32.345 31.700 -0.079 0.000 0.795 33 S N 0.578 116.253 115.700 -0.042 0.000 2.522 33 S HA -0.102 4.370 4.470 0.002 0.000 0.227 33 S C 1.467 176.043 174.600 -0.040 0.000 0.986 33 S CA 1.092 59.268 58.200 -0.040 0.000 0.929 33 S CB -1.084 62.098 63.200 -0.030 0.000 0.769 33 S HN 0.547 nan 8.310 nan 0.000 0.529 34 T N -0.002 114.526 114.554 -0.042 0.000 3.067 34 T HA 0.311 4.662 4.350 0.002 0.000 0.261 34 T C 0.719 175.391 174.700 -0.046 0.000 1.110 34 T CA -0.244 61.832 62.100 -0.039 0.000 1.113 34 T CB -0.753 68.091 68.868 -0.039 0.000 0.917 34 T HN 0.409 nan 8.240 nan 0.000 0.499 35 I N 2.696 123.230 120.570 -0.060 0.000 2.683 35 I HA 0.091 4.262 4.170 0.002 0.000 0.286 35 I C 0.193 176.276 176.117 -0.056 0.000 1.175 35 I CA -0.452 60.809 61.300 -0.066 0.000 1.429 35 I CB 0.410 38.359 38.000 -0.086 0.000 1.371 35 I HN 0.145 nan 8.210 nan 0.000 0.569 36 I N 7.023 127.564 120.570 -0.048 0.000 2.325 36 I HA 0.191 4.362 4.170 0.002 0.000 0.291 36 I C 0.362 176.458 176.117 -0.034 0.000 1.019 36 I CA -0.397 60.881 61.300 -0.036 0.000 1.302 36 I CB 0.441 38.423 38.000 -0.031 0.000 1.401 36 I HN 0.494 nan 8.210 nan 0.000 0.485 37 K N 4.566 124.948 120.400 -0.030 0.000 2.276 37 K HA 0.485 4.806 4.320 0.002 0.000 0.283 37 K C 0.625 177.246 176.600 0.035 0.000 1.044 37 K CA -0.237 56.039 56.287 -0.019 0.000 0.944 37 K CB 1.526 33.998 32.500 -0.046 0.000 1.012 37 K HN 0.834 nan 8.250 nan 0.000 0.472 38 G N 1.987 110.831 108.800 0.074 0.000 2.857 38 G HA2 0.178 4.139 3.960 0.002 0.000 0.217 38 G HA3 0.178 4.139 3.960 0.002 0.000 0.217 38 G C -0.732 174.263 174.900 0.159 0.000 1.357 38 G CA -0.569 44.588 45.100 0.095 0.000 1.033 38 G HN 0.567 nan 8.290 nan 0.000 0.571 39 E N 0.154 120.423 120.200 0.115 0.000 2.383 39 E HA 0.200 4.551 4.350 0.002 0.000 0.264 39 E C -0.374 176.262 176.600 0.060 0.000 1.050 39 E CA -0.287 56.167 56.400 0.089 0.000 0.896 39 E CB 1.115 30.841 29.700 0.042 0.000 0.982 39 E HN 0.240 nan 8.360 nan 0.000 0.424 40 K N 2.440 122.812 120.400 -0.046 0.000 2.350 40 K HA 0.141 4.462 4.320 0.002 0.000 0.279 40 K C -0.902 175.551 176.600 -0.245 0.000 1.027 40 K CA 0.142 56.201 56.287 -0.380 0.000 0.969 40 K CB 0.286 32.569 32.500 -0.363 0.000 0.954 40 K HN 0.340 nan 8.250 nan 0.000 0.474 41 I N 5.223 125.607 120.570 -0.311 0.000 2.336 41 I HA 0.306 4.478 4.170 0.002 0.000 0.292 41 I C -1.013 175.074 176.117 -0.049 0.000 0.991 41 I CA -0.868 60.360 61.300 -0.121 0.000 1.227 41 I CB 0.905 38.860 38.000 -0.076 0.000 1.366 41 I HN 0.575 nan 8.210 nan 0.000 0.466 42 Y N 7.288 127.510 120.300 -0.129 0.000 2.480 42 Y HA 0.387 4.938 4.550 0.002 0.000 0.329 42 Y C -1.590 174.273 175.900 -0.062 0.000 1.127 42 Y CA -1.077 56.956 58.100 -0.110 0.000 1.037 42 Y CB 1.539 39.918 38.460 -0.135 0.000 1.320 42 Y HN 0.590 nan 8.280 nan 0.000 0.446 43 N N 3.850 122.087 118.700 -0.770 0.000 2.296 43 N HA 0.516 5.257 4.740 0.002 0.000 0.294 43 N C -0.328 174.585 175.510 -0.994 0.000 1.033 43 N CA 0.376 52.993 53.050 -0.722 0.000 0.839 43 N CB 2.452 40.739 38.487 -0.333 0.000 1.395 43 N HN 0.888 nan 8.380 nan 0.000 0.479 44 A N 2.957 125.346 122.820 -0.719 0.000 2.067 44 A HA -0.063 4.259 4.320 0.002 0.000 0.217 44 A C 1.672 179.155 177.584 -0.168 0.000 1.156 44 A CA 1.148 52.958 52.037 -0.379 0.000 0.683 44 A CB -0.038 18.912 19.000 -0.082 0.000 0.808 44 A HN 0.748 nan 8.150 nan 0.000 0.455 45 Q N -0.415 119.290 119.800 -0.159 0.000 2.096 45 Q HA -0.059 4.282 4.340 0.002 0.000 0.197 45 Q C 2.137 178.099 176.000 -0.063 0.000 0.964 45 Q CA 2.108 57.861 55.803 -0.083 0.000 0.838 45 Q CB -0.421 28.273 28.738 -0.074 0.000 0.906 45 Q HN 0.776 nan 8.270 nan 0.000 0.444 46 T N -3.219 111.280 114.554 -0.091 0.000 3.037 46 T HA 0.082 4.433 4.350 0.002 0.000 0.251 46 T C 0.366 175.056 174.700 -0.017 0.000 1.079 46 T CA 0.431 62.508 62.100 -0.039 0.000 1.067 46 T CB 0.041 68.888 68.868 -0.036 0.000 0.948 46 T HN 0.228 nan 8.240 nan 0.000 0.496 47 D N 0.615 120.975 120.400 -0.066 0.000 2.708 47 D HA -0.140 4.501 4.640 0.002 0.000 0.236 47 D C -0.713 175.619 176.300 0.054 0.000 1.146 47 D CA 0.166 54.182 54.000 0.027 0.000 0.662 47 D CB -1.664 39.201 40.800 0.109 0.000 1.059 47 D HN 0.436 nan 8.370 nan 0.000 0.428 48 I N 1.233 121.796 120.570 -0.012 0.000 2.496 48 I HA 0.198 4.369 4.170 0.002 0.000 0.285 48 I C 0.850 177.025 176.117 0.098 0.000 1.080 48 I CA 0.188 61.518 61.300 0.050 0.000 1.404 48 I CB 0.618 38.637 38.000 0.033 0.000 1.403 48 I HN 0.163 nan 8.210 nan 0.000 0.539 49 N N 4.423 123.193 118.700 0.117 0.000 2.284 49 N HA 0.737 5.479 4.740 0.002 0.000 0.300 49 N C -0.146 175.347 175.510 -0.029 0.000 1.047 49 N CA -0.356 52.703 53.050 0.016 0.000 0.821 49 N CB 3.035 41.504 38.487 -0.030 0.000 1.337 49 N HN 0.828 nan 8.380 nan 0.000 0.482 50 G N 0.591 109.227 108.800 -0.273 0.000 2.619 50 G HA2 0.567 4.528 3.960 0.002 0.000 0.305 50 G HA3 0.567 4.528 3.960 0.002 0.000 0.305 50 G C -2.112 172.521 174.900 -0.446 0.000 1.330 50 G CA -0.559 44.394 45.100 -0.245 0.000 0.789 50 G HN 0.385 nan 8.290 nan 0.000 0.487 51 W N -0.674 120.516 121.300 -0.184 0.000 3.118 51 W HA 0.548 5.210 4.660 0.002 0.000 0.328 51 W C -1.085 175.342 176.519 -0.154 0.000 1.239 51 W CA -0.766 56.507 57.345 -0.121 0.000 1.176 51 W CB 2.311 31.723 29.460 -0.081 0.000 1.433 51 W HN 0.497 nan 8.180 nan 0.000 0.562 52 I N 2.741 123.392 120.570 0.136 0.000 2.437 52 I HA 0.523 4.694 4.170 0.002 0.000 0.298 52 I C -0.844 175.321 176.117 0.081 0.000 0.984 52 I CA -0.433 60.907 61.300 0.066 0.000 1.214 52 I CB 0.920 38.941 38.000 0.035 0.000 1.365 52 I HN 0.240 nan 8.210 nan 0.000 0.469 53 L N 6.642 127.883 121.223 0.029 0.000 2.359 53 L HA 0.645 4.986 4.340 0.002 0.000 0.256 53 L C -0.712 176.147 176.870 -0.019 0.000 1.026 53 L CA -0.950 53.888 54.840 -0.004 0.000 0.828 53 L CB 2.192 44.229 42.059 -0.036 0.000 1.406 53 L HN 0.514 nan 8.230 nan 0.000 0.413 54 R N 0.539 121.016 120.500 -0.038 0.000 2.574 54 R HA 0.303 4.644 4.340 0.002 0.000 0.288 54 R C -1.856 174.421 176.300 -0.038 0.000 1.004 54 R CA -0.560 55.514 56.100 -0.043 0.000 0.895 54 R CB 1.808 32.028 30.300 -0.133 0.000 1.191 54 R HN 0.597 nan 8.270 nan 0.000 0.444 55 D N 2.977 123.361 120.400 -0.026 0.000 2.454 55 D HA 0.117 4.758 4.640 0.002 0.000 0.225 55 D C -0.213 176.040 176.300 -0.077 0.000 1.081 55 D CA -0.260 53.703 54.000 -0.062 0.000 0.864 55 D CB 1.347 42.091 40.800 -0.093 0.000 1.040 55 D HN 0.518 nan 8.370 nan 0.000 0.517 56 D N 2.014 122.394 120.400 -0.034 0.000 2.348 56 D HA -0.072 4.570 4.640 0.002 0.000 0.216 56 D C 1.385 177.620 176.300 -0.108 0.000 0.970 56 D CA 0.698 54.689 54.000 -0.016 0.000 0.889 56 D CB 0.568 41.407 40.800 0.065 0.000 0.912 56 D HN 0.392 nan 8.370 nan 0.000 0.524 57 T N 0.109 114.599 114.554 -0.107 0.000 2.770 57 T HA -0.098 4.253 4.350 0.002 0.000 0.258 57 T C 2.064 176.675 174.700 -0.148 0.000 1.039 57 T CA 1.501 63.538 62.100 -0.105 0.000 1.143 57 T CB -0.035 68.785 68.868 -0.080 0.000 0.866 57 T HN 0.199 nan 8.240 nan 0.000 0.428 58 S N 0.655 116.254 115.700 -0.168 0.000 2.562 58 S HA 0.118 4.589 4.470 0.002 0.000 0.221 58 S C 0.547 174.984 174.600 -0.271 0.000 0.975 58 S CA 0.073 58.167 58.200 -0.177 0.000 0.918 58 S CB -0.502 62.612 63.200 -0.142 0.000 0.772 58 S HN 0.504 nan 8.310 nan 0.000 0.531 59 K N 1.085 121.194 120.400 -0.486 0.000 3.419 59 K HA -0.153 4.168 4.320 0.002 0.000 0.272 59 K C -1.037 175.213 176.600 -0.583 0.000 0.973 59 K CA 0.807 56.468 56.287 -1.043 0.000 0.749 59 K CB -1.690 30.309 32.500 -0.835 0.000 1.403 59 K HN 0.683 nan 8.250 nan 0.000 0.456 60 E N 0.485 120.522 120.200 -0.272 0.000 2.272 60 E HA 0.385 4.737 4.350 0.002 0.000 0.269 60 E C -0.451 176.226 176.600 0.127 0.000 0.877 60 E CA -0.866 55.536 56.400 0.004 0.000 0.755 60 E CB 1.715 31.404 29.700 -0.019 0.000 1.192 60 E HN 0.155 nan 8.360 nan 0.000 0.422 61 I N 4.003 124.669 120.570 0.159 0.000 2.304 61 I HA 0.276 4.447 4.170 0.002 0.000 0.291 61 I C -0.372 175.775 176.117 0.050 0.000 1.018 61 I CA -0.241 61.110 61.300 0.084 0.000 1.260 61 I CB 0.445 38.486 38.000 0.069 0.000 1.390 61 I HN 0.309 nan 8.210 nan 0.000 0.475 62 I N 5.899 126.482 120.570 0.022 0.000 2.339 62 I HA 0.289 4.460 4.170 0.002 0.000 0.290 62 I C -0.102 176.013 176.117 -0.002 0.000 0.994 62 I CA -0.240 61.069 61.300 0.014 0.000 1.191 62 I CB 1.596 39.587 38.000 -0.014 0.000 1.343 62 I HN 0.452 nan 8.210 nan 0.000 0.458 63 T N 6.014 120.562 114.554 -0.009 0.000 2.758 63 T HA 0.418 4.769 4.350 0.002 0.000 0.285 63 T C -0.550 174.058 174.700 -0.153 0.000 0.981 63 T CA -0.411 61.630 62.100 -0.097 0.000 0.965 63 T CB 1.678 70.498 68.868 -0.080 0.000 0.927 63 T HN 0.309 nan 8.240 nan 0.000 0.448 64 V N 4.948 124.732 119.914 -0.216 0.000 2.604 64 V HA 0.767 4.888 4.120 0.002 0.000 0.305 64 V C -1.670 174.230 176.094 -0.323 0.000 1.043 64 V CA -0.920 61.297 62.300 -0.138 0.000 0.888 64 V CB 1.168 32.996 31.823 0.009 0.000 0.995 64 V HN 0.783 nan 8.190 nan 0.000 0.429 65 F N 5.197 125.214 119.950 0.111 0.000 2.495 65 F HA 0.611 5.139 4.527 0.002 0.000 0.327 65 F C 0.450 176.261 175.800 0.018 0.000 1.103 65 F CA -0.607 57.433 58.000 0.067 0.000 0.949 65 F CB 1.517 40.537 39.000 0.033 0.000 1.142 65 F HN 0.430 nan 8.300 nan 0.000 0.457 66 R N 1.340 121.918 120.500 0.131 0.000 2.590 66 R HA 0.384 4.725 4.340 0.002 0.000 0.274 66 R C 0.635 176.829 176.300 -0.177 0.000 1.061 66 R CA 0.059 56.060 56.100 -0.163 0.000 1.081 66 R CB 0.463 30.665 30.300 -0.164 0.000 0.984 66 R HN 0.924 nan 8.270 nan 0.000 0.448 67 G N 1.300 109.865 108.800 -0.393 0.000 2.489 67 G HA2 0.004 3.965 3.960 0.002 0.000 0.271 67 G HA3 0.004 3.965 3.960 0.002 0.000 0.271 67 G C -0.698 174.249 174.900 0.078 0.000 1.427 67 G CA -0.529 44.557 45.100 -0.023 0.000 1.057 67 G HN 0.593 nan 8.290 nan 0.000 0.532 68 T N 0.077 114.813 114.554 0.303 0.000 2.829 68 T HA 0.410 4.762 4.350 0.002 0.000 0.293 68 T C 0.971 175.885 174.700 0.356 0.000 0.970 68 T CA 0.876 63.148 62.100 0.286 0.000 1.168 68 T CB 0.927 69.960 68.868 0.275 0.000 0.911 68 T HN 0.787 nan 8.240 nan 0.000 0.535 69 G N 1.776 110.725 108.800 0.248 0.000 4.385 69 G HA2 0.462 4.423 3.960 0.002 0.000 0.283 69 G HA3 0.462 4.423 3.960 0.002 0.000 0.283 69 G C -0.029 174.976 174.900 0.176 0.000 1.020 69 G CA -0.097 45.151 45.100 0.248 0.000 0.790 69 G HN 0.892 nan 8.290 nan 0.000 0.420 70 S N -1.447 114.346 115.700 0.154 0.000 2.595 70 S HA 0.344 4.815 4.470 0.002 0.000 0.270 70 S C -0.353 174.312 174.600 0.109 0.000 1.145 70 S CA -0.522 57.751 58.200 0.122 0.000 0.825 70 S CB 1.435 64.703 63.200 0.114 0.000 1.107 70 S HN -0.181 nan 8.310 nan 0.000 0.461 71 D N 1.682 122.135 120.400 0.088 0.000 2.149 71 D HA -0.042 4.599 4.640 0.002 0.000 0.198 71 D C 1.768 178.111 176.300 0.072 0.000 0.990 71 D CA 2.057 56.101 54.000 0.074 0.000 0.839 71 D CB -0.694 40.141 40.800 0.058 0.000 0.948 71 D HN 0.684 nan 8.370 nan 0.000 0.460 72 T N 0.815 115.412 114.554 0.072 0.000 2.684 72 T HA -0.141 4.210 4.350 0.002 0.000 0.267 72 T C 1.702 176.452 174.700 0.084 0.000 1.036 72 T CA 1.204 63.343 62.100 0.066 0.000 1.148 72 T CB -0.406 68.497 68.868 0.059 0.000 0.863 72 T HN 0.284 nan 8.240 nan 0.000 0.436 73 N N 0.668 119.431 118.700 0.105 0.000 2.104 73 N HA -0.085 4.656 4.740 0.002 0.000 0.190 73 N C 1.766 177.363 175.510 0.146 0.000 1.024 73 N CA 0.737 53.868 53.050 0.135 0.000 0.853 73 N CB -0.235 38.342 38.487 0.150 0.000 1.008 73 N HN 0.120 nan 8.380 nan 0.000 0.424 74 L N 1.905 123.203 121.223 0.125 0.000 2.083 74 L HA -0.190 4.151 4.340 0.002 0.000 0.209 74 L C 2.080 179.000 176.870 0.084 0.000 1.083 74 L CA 1.607 56.514 54.840 0.112 0.000 0.752 74 L CB -0.474 41.641 42.059 0.093 0.000 0.899 74 L HN 0.183 nan 8.230 nan 0.000 0.433 75 Q N -0.900 118.939 119.800 0.066 0.000 2.084 75 Q HA -0.203 4.139 4.340 0.002 0.000 0.202 75 Q C 2.279 178.306 176.000 0.045 0.000 0.978 75 Q CA 1.818 57.644 55.803 0.038 0.000 0.844 75 Q CB -0.312 28.445 28.738 0.030 0.000 0.898 75 Q HN 0.523 nan 8.270 nan 0.000 0.426 76 L N 0.892 122.164 121.223 0.082 0.000 2.042 76 L HA -0.235 4.106 4.340 0.002 0.000 0.210 76 L C 1.917 178.847 176.870 0.100 0.000 1.076 76 L CA 0.972 55.871 54.840 0.099 0.000 0.749 76 L CB -0.555 41.603 42.059 0.165 0.000 0.893 76 L HN 0.227 nan 8.230 nan 0.000 0.432 77 D N -0.217 120.273 120.400 0.151 0.000 2.158 77 D HA -0.173 4.468 4.640 0.002 0.000 0.197 77 D C 1.993 178.434 176.300 0.235 0.000 0.995 77 D CA 2.128 56.239 54.000 0.184 0.000 0.846 77 D CB -0.135 40.801 40.800 0.226 0.000 0.941 77 D HN 0.433 nan 8.370 nan 0.000 0.456 78 T N -1.861 112.734 114.554 0.068 0.000 3.122 78 T HA 0.002 4.353 4.350 0.002 0.000 0.250 78 T C 0.625 175.171 174.700 -0.256 0.000 1.067 78 T CA -0.505 61.499 62.100 -0.160 0.000 0.966 78 T CB -0.132 68.605 68.868 -0.218 0.000 1.002 78 T HN -0.185 nan 8.240 nan 0.000 0.542 79 N N 1.369 119.996 118.700 -0.122 0.000 2.508 79 N HA 0.056 4.797 4.740 0.002 0.000 0.253 79 N C -0.476 174.859 175.510 -0.291 0.000 1.145 79 N CA -0.703 52.243 53.050 -0.173 0.000 0.973 79 N CB -0.129 38.289 38.487 -0.115 0.000 1.305 79 N HN 0.211 nan 8.380 nan 0.000 0.506 80 Y N 0.867 120.945 120.300 -0.369 0.000 2.461 80 Y HA 0.165 4.717 4.550 0.002 0.000 0.277 80 Y C 0.686 176.502 175.900 -0.140 0.000 1.182 80 Y CA -0.394 57.480 58.100 -0.376 0.000 1.276 80 Y CB -0.763 37.556 38.460 -0.236 0.000 1.087 80 Y HN 0.210 nan 8.280 nan 0.000 0.519 81 T N 2.568 117.120 114.554 -0.004 0.000 2.888 81 T HA 0.183 4.535 4.350 0.002 0.000 0.301 81 T C 0.490 175.190 174.700 0.000 0.000 1.001 81 T CA -0.224 61.883 62.100 0.011 0.000 1.147 81 T CB 0.527 69.382 68.868 -0.021 0.000 0.931 81 T HN 0.023 nan 8.240 nan 0.000 0.541 82 L N 3.550 124.763 121.223 -0.017 0.000 2.416 82 L HA 0.271 4.612 4.340 0.002 0.000 0.272 82 L C 0.734 177.535 176.870 -0.116 0.000 1.161 82 L CA 0.040 54.814 54.840 -0.109 0.000 0.845 82 L CB 0.450 42.382 42.059 -0.213 0.000 1.119 82 L HN 0.644 nan 8.230 nan 0.000 0.464 83 T N 3.779 118.238 114.554 -0.159 0.000 2.841 83 T HA 0.348 4.699 4.350 0.002 0.000 0.285 83 T C -2.508 172.011 174.700 -0.300 0.000 0.991 83 T CA -1.363 60.610 62.100 -0.212 0.000 0.966 83 T CB 1.933 70.663 68.868 -0.229 0.000 0.962 83 T HN 0.248 nan 8.240 nan 0.000 0.438 84 P HA 0.058 nan 4.420 nan 0.000 0.264 84 P C -0.529 176.599 177.300 -0.287 0.000 1.183 84 P CA -0.285 62.696 63.100 -0.198 0.000 0.763 84 P CB 0.200 31.826 31.700 -0.123 0.000 0.807 85 F N 3.935 123.682 119.950 -0.338 0.000 2.659 85 F HA 0.086 4.615 4.527 0.002 0.000 0.360 85 F C 0.820 176.592 175.800 -0.047 0.000 1.218 85 F CA -0.035 57.804 58.000 -0.267 0.000 1.317 85 F CB -0.658 38.195 39.000 -0.246 0.000 1.697 85 F HN 0.226 nan 8.300 nan 0.000 0.637 86 D N 0.174 120.501 120.400 -0.121 0.000 2.264 86 D HA -0.150 4.491 4.640 0.002 0.000 0.208 86 D C 2.391 178.638 176.300 -0.088 0.000 0.966 86 D CA 1.559 55.525 54.000 -0.056 0.000 0.864 86 D CB -0.084 40.726 40.800 0.017 0.000 0.933 86 D HN 0.490 nan 8.370 nan 0.000 0.499 87 T N -1.371 113.085 114.554 -0.162 0.000 3.007 87 T HA -0.094 4.257 4.350 0.002 0.000 0.270 87 T C 0.921 175.522 174.700 -0.166 0.000 1.107 87 T CA 0.248 62.276 62.100 -0.121 0.000 1.118 87 T CB 0.081 68.966 68.868 0.029 0.000 0.889 87 T HN -0.040 nan 8.240 nan 0.000 0.506 88 L N 2.974 124.020 121.223 -0.295 0.000 2.457 88 L HA 0.447 4.788 4.340 0.002 0.000 0.252 88 L C -2.008 174.828 176.870 -0.056 0.000 1.132 88 L CA -2.260 52.513 54.840 -0.111 0.000 0.938 88 L CB 1.757 43.797 42.059 -0.032 0.000 1.246 88 L HN -0.194 nan 8.230 nan 0.000 0.476 89 P HA -0.207 nan 4.420 nan 0.000 0.223 89 P C 0.871 178.179 177.300 0.013 0.000 1.151 89 P CA 0.919 64.015 63.100 -0.007 0.000 0.787 89 P CB 0.154 31.855 31.700 0.001 0.000 0.788 90 Q N -0.997 118.821 119.800 0.031 0.000 2.437 90 Q HA -0.075 4.267 4.340 0.002 0.000 0.210 90 Q C 0.772 176.813 176.000 0.068 0.000 0.972 90 Q CA 0.502 56.353 55.803 0.080 0.000 0.903 90 Q CB -0.930 27.893 28.738 0.143 0.000 0.967 90 Q HN 0.076 nan 8.270 nan 0.000 0.486 91 C N 3.658 122.891 119.300 -0.112 0.000 2.305 91 C HA 0.221 4.682 4.460 0.002 0.000 0.378 91 C C -0.202 174.784 174.990 -0.007 0.000 1.047 91 C CA -1.076 57.789 59.018 -0.255 0.000 1.385 91 C CB -1.761 25.753 27.740 -0.376 0.000 1.825 91 C HN 0.358 nan 8.230 nan 0.000 0.508 92 N N 4.049 122.794 118.700 0.075 0.000 2.468 92 N HA 0.039 4.780 4.740 0.002 0.000 0.265 92 N C 0.524 176.068 175.510 0.056 0.000 1.199 92 N CA 0.732 53.822 53.050 0.066 0.000 0.928 92 N CB 0.534 39.068 38.487 0.079 0.000 1.059 92 N HN 0.631 nan 8.380 nan 0.000 0.467 93 D N -0.373 120.045 120.400 0.030 0.000 3.059 93 D HA -0.177 4.465 4.640 0.002 0.000 0.220 93 D C -0.431 175.876 176.300 0.011 0.000 1.169 93 D CA 0.705 54.712 54.000 0.013 0.000 0.902 93 D CB -1.571 39.236 40.800 0.012 0.000 1.116 93 D HN 0.485 nan 8.370 nan 0.000 0.417 94 C N 1.465 120.786 119.300 0.034 0.000 2.632 94 C HA 0.302 4.763 4.460 0.002 0.000 0.415 94 C C 0.964 175.923 174.990 -0.052 0.000 1.332 94 C CA -0.170 58.873 59.018 0.043 0.000 1.874 94 C CB 0.025 27.839 27.740 0.125 0.000 2.596 94 C HN 0.078 nan 8.230 nan 0.000 0.590 95 E N 1.196 121.313 120.200 -0.138 0.000 2.317 95 E HA 0.665 5.016 4.350 0.002 0.000 0.270 95 E C -0.972 175.414 176.600 -0.357 0.000 0.885 95 E CA -0.608 55.653 56.400 -0.231 0.000 0.760 95 E CB 2.105 31.681 29.700 -0.206 0.000 1.227 95 E HN 0.574 nan 8.360 nan 0.000 0.434 96 V N -1.573 118.124 119.914 -0.362 0.000 3.074 96 V HA 0.412 4.533 4.120 0.002 0.000 0.314 96 V C 0.037 176.118 176.094 -0.022 0.000 1.117 96 V CA -1.039 61.068 62.300 -0.322 0.000 1.014 96 V CB 1.730 33.245 31.823 -0.513 0.000 1.057 96 V HN 0.805 nan 8.190 nan 0.000 0.438 97 H N 1.279 120.398 119.070 0.081 0.000 3.167 97 H HA 0.048 4.605 4.556 0.002 0.000 0.306 97 H C 1.298 176.663 175.328 0.062 0.000 0.965 97 H CA 1.283 57.421 56.048 0.150 0.000 1.408 97 H CB 1.368 31.185 29.762 0.091 0.000 1.406 97 H HN 1.041 nan 8.280 nan 0.000 0.576 98 G N 3.873 112.613 108.800 -0.100 0.000 2.402 98 G HA2 -0.219 3.742 3.960 0.002 0.000 0.216 98 G HA3 -0.219 3.742 3.960 0.002 0.000 0.216 98 G C 1.695 176.658 174.900 0.105 0.000 1.162 98 G CA 0.474 45.583 45.100 0.015 0.000 0.777 98 G HN 0.713 nan 8.290 nan 0.000 0.539 99 G N 0.061 108.859 108.800 -0.003 0.000 2.418 99 G HA2 -0.194 3.768 3.960 0.002 0.000 0.217 99 G HA3 -0.194 3.768 3.960 0.002 0.000 0.217 99 G C 1.613 176.656 174.900 0.238 0.000 1.158 99 G CA 0.996 46.154 45.100 0.096 0.000 0.771 99 G HN 0.405 nan 8.290 nan 0.000 0.545 100 Y N -0.882 119.696 120.300 0.463 0.000 2.352 100 Y HA 0.015 4.566 4.550 0.002 0.000 0.292 100 Y C 2.356 178.408 175.900 0.254 0.000 1.136 100 Y CA -0.160 58.062 58.100 0.203 0.000 1.227 100 Y CB -1.030 37.439 38.460 0.015 0.000 0.991 100 Y HN 0.312 nan 8.280 nan 0.000 0.545 101 Y N 0.403 120.885 120.300 0.303 0.000 2.181 101 Y HA -0.203 4.349 4.550 0.002 0.000 0.288 101 Y C 2.156 178.200 175.900 0.239 0.000 1.146 101 Y CA 1.098 59.377 58.100 0.299 0.000 1.164 101 Y CB -0.574 38.023 38.460 0.228 0.000 0.982 101 Y HN 0.046 nan 8.280 nan 0.000 0.515 102 I N -0.536 120.151 120.570 0.196 0.000 2.163 102 I HA -0.309 3.863 4.170 0.002 0.000 0.243 102 I C 2.689 178.811 176.117 0.009 0.000 1.085 102 I CA 1.448 62.776 61.300 0.047 0.000 1.347 102 I CB -1.155 36.886 38.000 0.069 0.000 1.044 102 I HN 0.331 nan 8.210 nan 0.000 0.408 103 G N 0.835 109.696 108.800 0.100 0.000 2.491 103 G HA2 -0.299 3.662 3.960 0.002 0.000 0.218 103 G HA3 -0.299 3.662 3.960 0.002 0.000 0.218 103 G C 1.520 176.444 174.900 0.040 0.000 1.180 103 G CA 0.711 45.855 45.100 0.073 0.000 0.774 103 G HN 0.633 nan 8.290 nan 0.000 0.562 104 W N 1.041 122.277 121.300 -0.107 0.000 2.333 104 W HA -0.168 4.494 4.660 0.003 0.000 0.316 104 W C 2.091 178.504 176.519 -0.177 0.000 1.215 104 W CA 1.124 58.384 57.345 -0.142 0.000 1.278 104 W CB -0.268 29.149 29.460 -0.072 0.000 1.154 104 W HN 0.125 nan 8.180 nan 0.000 0.486 105 I N 2.249 122.469 120.570 -0.582 0.000 2.264 105 I HA -0.312 3.860 4.170 0.002 0.000 0.248 105 I C 2.794 178.643 176.117 -0.446 0.000 1.111 105 I CA 2.155 63.048 61.300 -0.678 0.000 1.382 105 I CB -1.865 35.818 38.000 -0.529 0.000 1.060 105 I HN 0.126 nan 8.210 nan 0.000 0.418 106 S N 0.954 116.483 115.700 -0.284 0.000 2.442 106 S HA -0.085 4.386 4.470 0.002 0.000 0.236 106 S C 1.594 176.072 174.600 -0.204 0.000 1.007 106 S CA 1.280 59.356 58.200 -0.207 0.000 0.965 106 S CB -0.651 62.462 63.200 -0.146 0.000 0.773 106 S HN 0.399 nan 8.310 nan 0.000 0.504 107 V N -0.849 118.934 119.914 -0.219 0.000 3.432 107 V HA 0.263 4.384 4.120 0.002 0.000 0.298 107 V C 2.159 178.118 176.094 -0.225 0.000 1.464 107 V CA 0.273 62.488 62.300 -0.142 0.000 1.046 107 V CB -0.669 31.168 31.823 0.023 0.000 0.887 107 V HN 0.566 nan 8.190 nan 0.000 0.441 108 Q N 0.944 120.424 119.800 -0.532 0.000 2.096 108 Q HA -0.257 4.084 4.340 0.002 0.000 0.204 108 Q C 1.454 177.269 176.000 -0.308 0.000 0.982 108 Q CA 2.481 57.838 55.803 -0.743 0.000 0.850 108 Q CB -0.607 27.290 28.738 -1.403 0.000 0.901 108 Q HN 0.522 nan 8.270 nan 0.000 0.422 109 D N 0.798 121.059 120.400 -0.232 0.000 2.144 109 D HA -0.134 4.507 4.640 0.002 0.000 0.200 109 D C 2.030 178.298 176.300 -0.054 0.000 0.978 109 D CA 1.339 55.268 54.000 -0.118 0.000 0.833 109 D CB -0.149 40.588 40.800 -0.105 0.000 0.961 109 D HN 0.481 nan 8.370 nan 0.000 0.470 110 Q N 0.212 119.981 119.800 -0.052 0.000 2.016 110 Q HA -0.083 4.258 4.340 0.002 0.000 0.200 110 Q C 2.427 178.446 176.000 0.031 0.000 0.978 110 Q CA 0.920 56.718 55.803 -0.008 0.000 0.833 110 Q CB -0.073 28.659 28.738 -0.010 0.000 0.895 110 Q HN 0.129 nan 8.270 nan 0.000 0.427 111 V N 1.474 121.428 119.914 0.066 0.000 2.255 111 V HA -0.288 3.833 4.120 0.002 0.000 0.247 111 V C 1.967 178.141 176.094 0.134 0.000 1.051 111 V CA 2.144 64.533 62.300 0.148 0.000 1.018 111 V CB -0.555 31.460 31.823 0.322 0.000 0.641 111 V HN 0.368 nan 8.190 nan 0.000 0.445 112 E N -0.208 120.068 120.200 0.127 0.000 2.106 112 E HA -0.187 4.164 4.350 0.002 0.000 0.192 112 E C 2.410 179.080 176.600 0.116 0.000 0.984 112 E CA 1.435 57.926 56.400 0.152 0.000 0.806 112 E CB -0.241 29.547 29.700 0.147 0.000 0.750 112 E HN 0.545 nan 8.360 nan 0.000 0.458 113 S N 0.514 116.258 115.700 0.073 0.000 2.368 113 S HA -0.078 4.393 4.470 0.002 0.000 0.224 113 S C 2.003 176.641 174.600 0.063 0.000 1.029 113 S CA 0.644 58.882 58.200 0.062 0.000 0.988 113 S CB -0.099 63.122 63.200 0.035 0.000 0.838 113 S HN 0.148 nan 8.310 nan 0.000 0.462 114 L N 0.949 122.205 121.223 0.054 0.000 2.056 114 L HA -0.031 4.311 4.340 0.002 0.000 0.207 114 L C 2.545 179.443 176.870 0.048 0.000 1.078 114 L CA 0.918 55.787 54.840 0.048 0.000 0.749 114 L CB -0.549 41.534 42.059 0.039 0.000 0.901 114 L HN 0.224 nan 8.230 nan 0.000 0.433 115 V N 0.110 120.049 119.914 0.041 0.000 2.343 115 V HA -0.313 3.809 4.120 0.002 0.000 0.247 115 V C 2.567 178.671 176.094 0.016 0.000 1.051 115 V CA 1.905 64.198 62.300 -0.013 0.000 1.036 115 V CB -0.530 31.240 31.823 -0.089 0.000 0.654 115 V HN 0.447 nan 8.190 nan 0.000 0.451 116 K N -0.081 120.385 120.400 0.110 0.000 2.063 116 K HA -0.300 4.022 4.320 0.002 0.000 0.208 116 K C 2.303 178.981 176.600 0.130 0.000 1.048 116 K CA 2.182 58.591 56.287 0.203 0.000 0.928 116 K CB -0.192 32.429 32.500 0.202 0.000 0.713 116 K HN 0.552 nan 8.250 nan 0.000 0.442 117 Q N -0.125 119.727 119.800 0.088 0.000 2.050 117 Q HA -0.211 4.130 4.340 0.002 0.000 0.202 117 Q C 2.155 178.198 176.000 0.071 0.000 0.980 117 Q CA 1.535 57.377 55.803 0.065 0.000 0.840 117 Q CB 0.096 28.867 28.738 0.055 0.000 0.898 117 Q HN 0.376 nan 8.270 nan 0.000 0.424 118 Q N -0.254 119.600 119.800 0.090 0.000 2.046 118 Q HA -0.104 4.237 4.340 0.002 0.000 0.200 118 Q C 2.061 178.150 176.000 0.148 0.000 0.975 118 Q CA 1.425 57.316 55.803 0.147 0.000 0.836 118 Q CB -0.408 28.392 28.738 0.104 0.000 0.896 118 Q HN 0.487 nan 8.270 nan 0.000 0.428 119 A N 0.778 123.662 122.820 0.107 0.000 1.933 119 A HA -0.176 4.145 4.320 0.002 0.000 0.218 119 A C 2.360 180.013 177.584 0.114 0.000 1.175 119 A CA 1.906 54.022 52.037 0.131 0.000 0.628 119 A CB -0.671 18.438 19.000 0.182 0.000 0.814 119 A HN 0.367 nan 8.150 nan 0.000 0.444 120 S N -1.101 114.653 115.700 0.090 0.000 2.382 120 S HA -0.235 4.236 4.470 0.002 0.000 0.228 120 S C 2.171 176.735 174.600 -0.060 0.000 1.027 120 S CA 1.943 60.163 58.200 0.034 0.000 0.991 120 S CB -0.255 62.963 63.200 0.030 0.000 0.823 120 S HN 0.595 nan 8.310 nan 0.000 0.469 121 Q N -0.389 119.323 119.800 -0.147 0.000 2.250 121 Q HA 0.140 4.481 4.340 0.002 0.000 0.200 121 Q C -0.450 175.163 176.000 -0.644 0.000 0.941 121 Q CA 1.091 56.644 55.803 -0.417 0.000 0.872 121 Q CB -0.009 28.369 28.738 -0.600 0.000 0.965 121 Q HN 0.721 nan 8.270 nan 0.000 0.480 122 Y N 0.364 120.553 120.300 -0.185 0.000 2.553 122 Y HA 0.346 4.897 4.550 0.002 0.000 0.369 122 Y C -1.830 173.994 175.900 -0.127 0.000 0.964 122 Y CA -2.247 55.638 58.100 -0.358 0.000 1.156 122 Y CB 1.180 39.086 38.460 -0.923 0.000 1.218 122 Y HN 0.172 nan 8.280 nan 0.000 0.630 123 P HA -0.134 nan 4.420 nan 0.000 0.223 123 P C 0.624 178.027 177.300 0.172 0.000 1.151 123 P CA 1.373 64.541 63.100 0.113 0.000 0.787 123 P CB 0.398 32.138 31.700 0.068 0.000 0.788 124 D N -2.231 118.307 120.400 0.230 0.000 2.340 124 D HA -0.085 4.556 4.640 0.002 0.000 0.220 124 D C 0.140 176.650 176.300 0.349 0.000 1.039 124 D CA -0.146 54.006 54.000 0.254 0.000 0.866 124 D CB -0.785 40.147 40.800 0.219 0.000 0.913 124 D HN 0.094 nan 8.370 nan 0.000 0.523 125 Y N 1.396 121.761 120.300 0.108 0.000 2.299 125 Y HA 0.527 5.078 4.550 0.002 0.000 0.326 125 Y C 0.965 176.908 175.900 0.073 0.000 1.164 125 Y CA -2.037 56.111 58.100 0.078 0.000 1.234 125 Y CB 0.983 39.484 38.460 0.068 0.000 1.219 125 Y HN -0.030 nan 8.280 nan 0.000 0.497 126 A N 3.695 126.617 122.820 0.171 0.000 2.386 126 A HA 0.406 4.727 4.320 0.002 0.000 0.248 126 A C -0.669 176.999 177.584 0.139 0.000 1.082 126 A CA -0.433 51.686 52.037 0.137 0.000 0.789 126 A CB 0.090 19.155 19.000 0.107 0.000 1.025 126 A HN 0.627 nan 8.150 nan 0.000 0.490 127 L N 2.935 124.227 121.223 0.116 0.000 2.272 127 L HA 0.298 4.639 4.340 0.002 0.000 0.284 127 L C 0.121 177.063 176.870 0.119 0.000 1.045 127 L CA 0.364 55.253 54.840 0.082 0.000 0.842 127 L CB 0.135 42.200 42.059 0.009 0.000 1.224 127 L HN 0.727 nan 8.230 nan 0.000 0.430 128 T N 2.929 117.558 114.554 0.126 0.000 2.799 128 T HA 0.612 4.963 4.350 0.002 0.000 0.286 128 T C 0.141 174.931 174.700 0.151 0.000 0.973 128 T CA -0.345 61.862 62.100 0.177 0.000 1.035 128 T CB 2.115 71.096 68.868 0.189 0.000 0.932 128 T HN 0.218 nan 8.240 nan 0.000 0.469 129 V N 2.596 122.618 119.914 0.179 0.000 2.656 129 V HA 0.823 4.944 4.120 0.002 0.000 0.307 129 V C 0.130 176.339 176.094 0.191 0.000 1.051 129 V CA -0.700 61.695 62.300 0.158 0.000 0.893 129 V CB 1.938 33.853 31.823 0.153 0.000 0.999 129 V HN 0.950 nan 8.190 nan 0.000 0.426 130 T N 1.922 116.592 114.554 0.193 0.000 2.843 130 T HA 0.885 5.236 4.350 0.002 0.000 0.302 130 T C -0.490 174.360 174.700 0.251 0.000 1.232 130 T CA 0.247 62.489 62.100 0.236 0.000 1.009 130 T CB 1.986 71.005 68.868 0.251 0.000 1.254 130 T HN 1.500 nan 8.240 nan 0.000 0.504 131 G N 1.328 110.303 108.800 0.291 0.000 2.338 131 G HA2 0.388 4.350 3.960 0.002 0.000 0.295 131 G HA3 0.388 4.350 3.960 0.002 0.000 0.295 131 G C -2.066 173.033 174.900 0.332 0.000 1.461 131 G CA -0.703 44.566 45.100 0.281 0.000 0.817 131 G HN 0.922 nan 8.290 nan 0.000 0.556 132 H N 0.605 119.786 119.070 0.185 0.000 2.466 132 H HA 0.635 5.192 4.556 0.002 0.000 0.338 132 H C 0.918 176.333 175.328 0.146 0.000 1.091 132 H CA 0.694 56.840 56.048 0.165 0.000 1.207 132 H CB 1.462 31.331 29.762 0.179 0.000 1.466 132 H HN 0.885 nan 8.280 nan 0.000 0.493 133 S N 2.905 118.382 115.700 -0.371 0.000 4.140 133 S HA -0.347 4.125 4.470 0.002 0.000 0.618 133 S C 1.695 176.193 174.600 -0.169 0.000 1.896 133 S CA 1.157 59.205 58.200 -0.254 0.000 4.240 133 S CB -1.340 61.740 63.200 -0.199 0.000 0.208 133 S HN 0.742 nan 8.310 nan 0.000 0.487 134 L N 2.211 123.365 121.223 -0.115 0.000 2.081 134 L HA -0.071 4.270 4.340 0.002 0.000 0.212 134 L C 2.276 178.947 176.870 -0.331 0.000 1.080 134 L CA 2.447 57.091 54.840 -0.326 0.000 0.754 134 L CB -1.050 40.982 42.059 -0.044 0.000 0.893 134 L HN 0.708 nan 8.230 nan 0.000 0.433 135 G N -1.184 107.555 108.800 -0.102 0.000 2.422 135 G HA2 -0.208 3.753 3.960 0.002 0.000 0.218 135 G HA3 -0.208 3.753 3.960 0.002 0.000 0.218 135 G C 1.598 176.497 174.900 -0.002 0.000 1.140 135 G CA 0.633 45.737 45.100 0.007 0.000 0.775 135 G HN 0.608 nan 8.290 nan 0.000 0.545 136 A N 0.817 123.608 122.820 -0.049 0.000 1.898 136 A HA 0.043 4.365 4.320 0.002 0.000 0.216 136 A C 2.694 180.193 177.584 -0.141 0.000 1.181 136 A CA 2.169 54.178 52.037 -0.046 0.000 0.620 136 A CB -0.579 18.391 19.000 -0.051 0.000 0.819 136 A HN 0.289 nan 8.150 nan 0.000 0.442 137 S N -0.450 115.071 115.700 -0.299 0.000 2.368 137 S HA -0.123 4.348 4.470 0.002 0.000 0.224 137 S C 2.053 176.452 174.600 -0.334 0.000 1.029 137 S CA 1.516 59.503 58.200 -0.354 0.000 0.988 137 S CB -0.316 62.462 63.200 -0.702 0.000 0.838 137 S HN 0.457 nan 8.310 nan 0.000 0.462 138 M N 1.439 120.784 119.600 -0.424 0.000 2.108 138 M HA -0.091 4.390 4.480 0.002 0.000 0.261 138 M C 2.482 178.508 176.300 -0.456 0.000 1.066 138 M CA 1.572 56.552 55.300 -0.534 0.000 1.107 138 M CB -1.679 30.396 32.600 -0.876 0.000 1.356 138 M HN 0.384 nan 8.290 nan 0.000 0.406 139 A N 0.070 122.796 122.820 -0.156 0.000 1.902 139 A HA -0.016 4.305 4.320 0.002 0.000 0.217 139 A C 2.439 179.970 177.584 -0.088 0.000 1.181 139 A CA 2.218 54.305 52.037 0.084 0.000 0.623 139 A CB -0.923 18.173 19.000 0.160 0.000 0.818 139 A HN 0.493 nan 8.150 nan 0.000 0.443 140 A N -0.665 122.052 122.820 -0.172 0.000 1.902 140 A HA 0.005 4.326 4.320 0.002 0.000 0.217 140 A C 2.020 179.504 177.584 -0.166 0.000 1.181 140 A CA 1.703 53.598 52.037 -0.237 0.000 0.623 140 A CB -0.553 18.360 19.000 -0.146 0.000 0.818 140 A HN 0.392 nan 8.150 nan 0.000 0.443 141 L N -0.319 120.781 121.223 -0.206 0.000 2.046 141 L HA -0.122 4.219 4.340 0.002 0.000 0.208 141 L C 2.741 179.306 176.870 -0.508 0.000 1.077 141 L CA 2.345 56.966 54.840 -0.364 0.000 0.747 141 L CB -1.247 40.549 42.059 -0.438 0.000 0.896 141 L HN 0.348 nan 8.230 nan 0.000 0.432 142 T N -0.522 113.755 114.554 -0.461 0.000 2.708 142 T HA -0.200 4.151 4.350 0.002 0.000 0.266 142 T C 1.971 176.639 174.700 -0.052 0.000 1.037 142 T CA 1.436 63.351 62.100 -0.309 0.000 1.146 142 T CB -0.405 68.559 68.868 0.161 0.000 0.865 142 T HN 0.416 nan 8.240 nan 0.000 0.435 143 A N 1.371 124.189 122.820 -0.004 0.000 1.933 143 A HA 0.164 4.485 4.320 0.002 0.000 0.218 143 A C 2.638 180.373 177.584 0.251 0.000 1.175 143 A CA 1.836 53.942 52.037 0.114 0.000 0.628 143 A CB -1.103 17.870 19.000 -0.045 0.000 0.814 143 A HN 0.505 nan 8.150 nan 0.000 0.444 144 A N -0.803 122.108 122.820 0.151 0.000 1.865 144 A HA -0.255 4.066 4.320 0.002 0.000 0.217 144 A C 2.169 179.957 177.584 0.340 0.000 1.191 144 A CA 2.250 54.473 52.037 0.309 0.000 0.623 144 A CB -0.634 18.535 19.000 0.281 0.000 0.826 144 A HN 0.539 nan 8.150 nan 0.000 0.444 145 Q N -0.131 119.815 119.800 0.244 0.000 2.061 145 Q HA -0.099 4.243 4.340 0.002 0.000 0.204 145 Q C 1.917 178.089 176.000 0.286 0.000 0.984 145 Q CA 1.879 57.833 55.803 0.251 0.000 0.846 145 Q CB -0.479 28.382 28.738 0.205 0.000 0.902 145 Q HN 0.669 nan 8.270 nan 0.000 0.421 146 L N 0.149 121.539 121.223 0.279 0.000 2.083 146 L HA -0.168 4.173 4.340 0.002 0.000 0.209 146 L C 2.465 179.539 176.870 0.341 0.000 1.083 146 L CA 1.336 56.383 54.840 0.345 0.000 0.752 146 L CB -0.815 41.367 42.059 0.204 0.000 0.899 146 L HN 0.354 nan 8.230 nan 0.000 0.433 147 S N 0.220 116.069 115.700 0.249 0.000 2.442 147 S HA -0.155 4.316 4.470 0.002 0.000 0.236 147 S C 2.066 176.737 174.600 0.118 0.000 1.007 147 S CA 0.848 59.114 58.200 0.109 0.000 0.965 147 S CB -0.329 62.844 63.200 -0.044 0.000 0.773 147 S HN 0.363 nan 8.310 nan 0.000 0.504 148 A N 1.451 124.386 122.820 0.192 0.000 2.066 148 A HA 0.098 4.419 4.320 0.002 0.000 0.218 148 A C 2.311 179.945 177.584 0.083 0.000 1.157 148 A CA 1.624 53.757 52.037 0.159 0.000 0.670 148 A CB -0.708 18.409 19.000 0.195 0.000 0.804 148 A HN 0.839 nan 8.150 nan 0.000 0.453 149 T N -5.868 108.727 114.554 0.068 0.000 3.041 149 T HA 0.379 4.730 4.350 0.002 0.000 0.276 149 T C -0.025 174.538 174.700 -0.228 0.000 0.948 149 T CA -0.351 61.690 62.100 -0.098 0.000 0.885 149 T CB -0.170 68.583 68.868 -0.191 0.000 1.175 149 T HN 0.168 nan 8.240 nan 0.000 0.529 150 Y N 3.001 123.333 120.300 0.054 0.000 2.487 150 Y HA 0.558 5.109 4.550 0.002 0.000 0.337 150 Y C 0.199 176.113 175.900 0.023 0.000 1.076 150 Y CA -1.587 56.542 58.100 0.049 0.000 1.115 150 Y CB 1.125 39.629 38.460 0.074 0.000 1.235 150 Y HN 0.180 nan 8.280 nan 0.000 0.468 151 D N 0.646 121.157 120.400 0.185 0.000 2.312 151 D HA 0.078 4.719 4.640 0.002 0.000 0.248 151 D C -0.216 176.148 176.300 0.107 0.000 1.086 151 D CA -0.422 53.638 54.000 0.099 0.000 0.948 151 D CB 1.097 41.943 40.800 0.076 0.000 1.162 151 D HN 0.832 nan 8.370 nan 0.000 0.446 152 N N -0.537 118.196 118.700 0.056 0.000 2.756 152 N HA -0.157 4.584 4.740 0.002 0.000 0.248 152 N C -1.181 174.382 175.510 0.087 0.000 1.062 152 N CA -0.133 52.957 53.050 0.066 0.000 0.696 152 N CB -0.612 37.930 38.487 0.090 0.000 0.946 152 N HN 0.260 nan 8.380 nan 0.000 0.548 153 V N 1.342 121.291 119.914 0.059 0.000 2.498 153 V HA 0.403 4.524 4.120 0.002 0.000 0.279 153 V C 0.733 176.964 176.094 0.228 0.000 1.048 153 V CA 0.132 62.509 62.300 0.129 0.000 0.967 153 V CB 1.490 33.389 31.823 0.127 0.000 0.988 153 V HN 0.191 nan 8.190 nan 0.000 0.473 154 R N 3.787 124.450 120.500 0.271 0.000 2.750 154 R HA 0.764 5.105 4.340 0.002 0.000 0.281 154 R C -1.573 174.832 176.300 0.175 0.000 0.972 154 R CA -0.941 55.315 56.100 0.259 0.000 0.912 154 R CB 2.255 32.694 30.300 0.233 0.000 1.187 154 R HN 0.505 nan 8.270 nan 0.000 0.464 155 L N 2.643 123.856 121.223 -0.017 0.000 2.404 155 L HA 0.437 4.779 4.340 0.002 0.000 0.272 155 L C -1.875 174.929 176.870 -0.111 0.000 0.980 155 L CA -0.543 54.197 54.840 -0.167 0.000 0.836 155 L CB 1.256 42.904 42.059 -0.686 0.000 1.238 155 L HN 0.531 nan 8.230 nan 0.000 0.408 156 Y N 3.070 123.407 120.300 0.062 0.000 2.345 156 Y HA 0.637 5.188 4.550 0.002 0.000 0.331 156 Y C 0.503 176.278 175.900 -0.209 0.000 0.959 156 Y CA -0.589 57.503 58.100 -0.014 0.000 1.204 156 Y CB 1.889 40.355 38.460 0.011 0.000 1.135 156 Y HN 0.655 nan 8.280 nan 0.000 0.477 157 T N -0.278 114.139 114.554 -0.228 0.000 2.912 157 T HA 0.783 5.134 4.350 0.002 0.000 0.288 157 T C -1.034 173.226 174.700 -0.732 0.000 1.030 157 T CA -0.772 61.157 62.100 -0.285 0.000 1.020 157 T CB 1.186 70.027 68.868 -0.045 0.000 1.056 157 T HN 0.217 nan 8.240 nan 0.000 0.480 158 F N 0.490 120.425 119.950 -0.025 0.000 2.507 158 F HA 0.629 5.157 4.527 0.002 0.000 0.328 158 F C 1.170 176.751 175.800 -0.365 0.000 1.136 158 F CA -0.530 57.305 58.000 -0.274 0.000 0.930 158 F CB 1.746 40.494 39.000 -0.420 0.000 1.166 158 F HN 1.094 nan 8.300 nan 0.000 0.436 159 G N 1.685 110.407 108.800 -0.130 0.000 2.273 159 G HA2 -0.303 3.659 3.960 0.002 0.000 0.280 159 G HA3 -0.303 3.659 3.960 0.002 0.000 0.280 159 G C 0.022 174.924 174.900 0.002 0.000 1.047 159 G CA 0.089 45.224 45.100 0.057 0.000 0.869 159 G HN 0.723 nan 8.290 nan 0.000 0.502 160 E N 0.609 120.813 120.200 0.006 0.000 2.344 160 E HA 0.308 4.660 4.350 0.002 0.000 0.270 160 E C -1.649 175.029 176.600 0.129 0.000 1.021 160 E CA -1.823 54.591 56.400 0.024 0.000 0.887 160 E CB 0.877 30.605 29.700 0.046 0.000 0.997 160 E HN 0.222 nan 8.360 nan 0.000 0.429 161 P HA -0.049 nan 4.420 nan 0.000 0.271 161 P C -0.868 176.539 177.300 0.179 0.000 1.238 161 P CA 0.232 63.400 63.100 0.114 0.000 0.794 161 P CB 0.415 32.163 31.700 0.080 0.000 0.959 162 R N 0.769 121.234 120.500 -0.058 0.000 2.343 162 R HA 0.120 4.461 4.340 0.002 0.000 0.326 162 R C 0.873 177.242 176.300 0.115 0.000 1.055 162 R CA 0.221 56.205 56.100 -0.194 0.000 0.961 162 R CB -0.285 29.815 30.300 -0.334 0.000 0.978 162 R HN 0.449 nan 8.270 nan 0.000 0.443 163 S N 1.147 116.978 115.700 0.218 0.000 2.527 163 S HA 0.106 4.578 4.470 0.002 0.000 0.222 163 S C 0.826 175.575 174.600 0.249 0.000 0.985 163 S CA 0.595 58.949 58.200 0.257 0.000 0.921 163 S CB 0.613 63.954 63.200 0.234 0.000 0.772 163 S HN 0.885 nan 8.310 nan 0.000 0.529 164 G N 1.511 110.482 108.800 0.285 0.000 2.494 164 G HA2 0.336 4.297 3.960 0.002 0.000 0.308 164 G HA3 0.336 4.297 3.960 0.002 0.000 0.308 164 G C -1.505 173.356 174.900 -0.065 0.000 1.263 164 G CA -0.773 44.345 45.100 0.029 0.000 0.840 164 G HN 0.261 nan 8.290 nan 0.000 0.479 165 N N -0.727 117.883 118.700 -0.151 0.000 2.405 165 N HA 0.285 5.027 4.740 0.002 0.000 0.269 165 N C 1.077 176.590 175.510 0.004 0.000 1.249 165 N CA -0.264 52.694 53.050 -0.154 0.000 0.974 165 N CB 0.824 39.193 38.487 -0.197 0.000 1.204 165 N HN 0.497 nan 8.380 nan 0.000 0.565 166 Q N -0.349 119.442 119.800 -0.015 0.000 2.119 166 Q HA 0.060 4.401 4.340 0.002 0.000 0.201 166 Q C 1.765 177.793 176.000 0.046 0.000 0.972 166 Q CA 2.104 57.917 55.803 0.017 0.000 0.847 166 Q CB -0.795 27.943 28.738 -0.000 0.000 0.903 166 Q HN 0.734 nan 8.270 nan 0.000 0.433 167 A N -0.280 122.570 122.820 0.051 0.000 1.908 167 A HA -0.178 4.144 4.320 0.002 0.000 0.218 167 A C 1.968 179.649 177.584 0.161 0.000 1.181 167 A CA 1.519 53.608 52.037 0.087 0.000 0.627 167 A CB -1.022 18.017 19.000 0.065 0.000 0.818 167 A HN 0.562 nan 8.150 nan 0.000 0.445 168 F N 0.881 120.824 119.950 -0.012 0.000 2.146 168 F HA -0.009 4.519 4.527 0.003 0.000 0.298 168 F C 2.520 178.357 175.800 0.063 0.000 1.096 168 F CA 0.870 58.861 58.000 -0.014 0.000 1.275 168 F CB -0.595 38.333 39.000 -0.121 0.000 1.008 168 F HN 0.248 nan 8.300 nan 0.000 0.480 169 A N -0.646 122.180 122.820 0.011 0.000 1.902 169 A HA -0.166 4.156 4.320 0.002 0.000 0.217 169 A C 2.406 179.972 177.584 -0.030 0.000 1.181 169 A CA 2.042 54.048 52.037 -0.051 0.000 0.623 169 A CB -1.284 17.726 19.000 0.017 0.000 0.818 169 A HN 0.405 nan 8.150 nan 0.000 0.443 170 S N -1.765 113.947 115.700 0.020 0.000 2.368 170 S HA -0.177 4.294 4.470 0.002 0.000 0.225 170 S C 1.824 176.444 174.600 0.034 0.000 1.030 170 S CA 1.533 59.748 58.200 0.025 0.000 0.999 170 S CB -0.567 62.656 63.200 0.039 0.000 0.844 170 S HN 0.675 nan 8.310 nan 0.000 0.459 171 Y N 2.015 122.288 120.300 -0.045 0.000 2.128 171 Y HA -0.152 4.400 4.550 0.003 0.000 0.284 171 Y C 2.272 178.144 175.900 -0.047 0.000 1.154 171 Y CA 1.640 59.721 58.100 -0.032 0.000 1.149 171 Y CB -0.360 38.104 38.460 0.006 0.000 0.976 171 Y HN 0.172 nan 8.280 nan 0.000 0.505 172 M N -0.153 119.462 119.600 0.024 0.000 2.159 172 M HA -0.251 4.231 4.480 0.002 0.000 0.263 172 M C 1.684 178.063 176.300 0.130 0.000 1.063 172 M CA 1.578 56.904 55.300 0.044 0.000 1.110 172 M CB -0.467 31.998 32.600 -0.224 0.000 1.374 172 M HN 0.303 nan 8.290 nan 0.000 0.411 173 N N 0.792 119.511 118.700 0.032 0.000 2.120 173 N HA -0.143 4.598 4.740 0.002 0.000 0.188 173 N C 1.206 176.709 175.510 -0.010 0.000 1.024 173 N CA 1.331 54.394 53.050 0.023 0.000 0.852 173 N CB -0.500 37.974 38.487 -0.020 0.000 1.003 173 N HN 0.313 nan 8.380 nan 0.000 0.424 174 D N 0.555 120.905 120.400 -0.083 0.000 2.117 174 D HA -0.003 4.638 4.640 0.002 0.000 0.198 174 D C 1.716 177.908 176.300 -0.180 0.000 0.982 174 D CA 1.048 54.965 54.000 -0.139 0.000 0.828 174 D CB -0.327 40.352 40.800 -0.200 0.000 0.967 174 D HN 0.227 nan 8.370 nan 0.000 0.464 175 A N -0.510 122.167 122.820 -0.237 0.000 2.066 175 A HA -0.059 4.262 4.320 0.002 0.000 0.218 175 A C 1.276 178.570 177.584 -0.485 0.000 1.157 175 A CA 0.743 52.574 52.037 -0.344 0.000 0.670 175 A CB -0.438 18.360 19.000 -0.338 0.000 0.804 175 A HN 0.173 nan 8.150 nan 0.000 0.453 176 F N -1.115 118.774 119.950 -0.101 0.000 2.683 176 F HA 0.194 4.722 4.527 0.002 0.000 0.306 176 F C 0.953 176.703 175.800 -0.082 0.000 1.102 176 F CA 0.581 58.537 58.000 -0.074 0.000 1.244 176 F CB 0.125 39.101 39.000 -0.039 0.000 1.029 176 F HN 0.100 nan 8.300 nan 0.000 0.545 177 Q N -0.725 119.070 119.800 -0.008 0.000 2.468 177 Q HA -0.153 4.188 4.340 0.002 0.000 0.289 177 Q C 1.223 177.211 176.000 -0.020 0.000 1.299 177 Q CA 0.695 56.481 55.803 -0.028 0.000 0.838 177 Q CB -2.938 25.778 28.738 -0.037 0.000 1.195 177 Q HN 0.405 nan 8.270 nan 0.000 0.456 178 V N -0.263 119.644 119.914 -0.012 0.000 3.041 178 V HA -0.182 3.939 4.120 0.002 0.000 0.260 178 V C 2.312 178.373 176.094 -0.055 0.000 1.105 178 V CA 1.858 64.130 62.300 -0.046 0.000 1.125 178 V CB -0.194 31.599 31.823 -0.051 0.000 0.730 178 V HN 0.949 nan 8.190 nan 0.000 0.479 179 S N -0.902 114.773 115.700 -0.041 0.000 2.469 179 S HA -0.061 4.410 4.470 0.002 0.000 0.238 179 S C 1.067 175.648 174.600 -0.031 0.000 0.998 179 S CA 0.991 59.169 58.200 -0.037 0.000 0.957 179 S CB -0.108 63.073 63.200 -0.031 0.000 0.764 179 S HN 0.481 nan 8.310 nan 0.000 0.514 180 S N 0.851 116.535 115.700 -0.027 0.000 2.557 180 S HA 0.581 5.053 4.470 0.002 0.000 0.291 180 S C -2.590 172.007 174.600 -0.005 0.000 1.116 180 S CA -1.594 56.598 58.200 -0.013 0.000 0.992 180 S CB 1.724 64.924 63.200 -0.001 0.000 1.028 180 S HN -0.064 nan 8.310 nan 0.000 0.484 181 P HA -0.045 nan 4.420 nan 0.000 0.221 181 P C 0.659 178.019 177.300 0.100 0.000 1.145 181 P CA 0.988 64.124 63.100 0.060 0.000 0.795 181 P CB 0.141 31.881 31.700 0.066 0.000 0.775 182 E N -1.202 119.040 120.200 0.069 0.000 2.274 182 E HA -0.088 4.263 4.350 0.002 0.000 0.194 182 E C 1.522 178.161 176.600 0.066 0.000 0.996 182 E CA 1.632 58.077 56.400 0.075 0.000 0.840 182 E CB -0.354 29.377 29.700 0.052 0.000 0.772 182 E HN 0.420 nan 8.360 nan 0.000 0.491 183 T N -2.637 111.939 114.554 0.037 0.000 2.990 183 T HA 0.021 4.372 4.350 0.002 0.000 0.250 183 T C 1.137 175.832 174.700 -0.008 0.000 1.041 183 T CA -0.138 61.974 62.100 0.020 0.000 1.010 183 T CB 0.255 69.124 68.868 0.002 0.000 1.003 183 T HN -0.123 nan 8.240 nan 0.000 0.499 184 T N 2.318 116.841 114.554 -0.052 0.000 2.946 184 T HA 0.044 4.395 4.350 0.002 0.000 0.311 184 T C 0.614 175.139 174.700 -0.292 0.000 1.063 184 T CA 0.101 62.103 62.100 -0.164 0.000 1.139 184 T CB 0.426 69.150 68.868 -0.241 0.000 0.994 184 T HN 0.223 nan 8.240 nan 0.000 0.547 185 Q N 2.775 122.464 119.800 -0.184 0.000 2.194 185 Q HA 0.116 4.457 4.340 0.002 0.000 0.214 185 Q C -0.948 174.977 176.000 -0.124 0.000 0.838 185 Q CA -0.040 55.712 55.803 -0.085 0.000 0.972 185 Q CB 0.622 29.449 28.738 0.148 0.000 1.131 185 Q HN 0.739 nan 8.270 nan 0.000 0.498 186 Y N 0.677 120.657 120.300 -0.533 0.000 2.376 186 Y HA 0.394 4.945 4.550 0.002 0.000 0.326 186 Y C -1.562 173.983 175.900 -0.591 0.000 0.970 186 Y CA -2.485 55.305 58.100 -0.516 0.000 1.248 186 Y CB -0.029 38.158 38.460 -0.454 0.000 1.117 186 Y HN -0.167 nan 8.280 nan 0.000 0.476 187 F N 5.809 125.780 119.950 0.035 0.000 2.313 187 F HA 0.460 4.988 4.527 0.001 0.000 0.369 187 F C 0.667 176.481 175.800 0.023 0.000 1.109 187 F CA -0.581 57.403 58.000 -0.027 0.000 1.132 187 F CB 0.871 39.668 39.000 -0.338 0.000 1.291 187 F HN 0.343 nan 8.300 nan 0.000 0.496 188 R N 3.610 124.168 120.500 0.098 0.000 2.391 188 R HA 0.476 4.818 4.340 0.002 0.000 0.310 188 R C -1.228 175.129 176.300 0.096 0.000 1.174 188 R CA -0.290 55.792 56.100 -0.030 0.000 1.118 188 R CB 0.303 30.403 30.300 -0.334 0.000 1.134 188 R HN 0.473 nan 8.270 nan 0.000 0.524 189 V N 4.035 123.989 119.914 0.067 0.000 2.498 189 V HA 0.275 4.396 4.120 0.002 0.000 0.279 189 V C 0.659 176.976 176.094 0.372 0.000 1.048 189 V CA -0.319 62.140 62.300 0.264 0.000 0.967 189 V CB 1.285 33.253 31.823 0.240 0.000 0.988 189 V HN 0.864 nan 8.190 nan 0.000 0.473 190 T N 0.738 115.592 114.554 0.500 0.000 2.907 190 T HA 0.565 4.916 4.350 0.002 0.000 0.290 190 T C -0.875 174.153 174.700 0.546 0.000 1.066 190 T CA -0.705 61.729 62.100 0.556 0.000 1.012 190 T CB 2.041 71.111 68.868 0.337 0.000 1.184 190 T HN 0.824 nan 8.240 nan 0.000 0.522 191 H N 0.362 119.560 119.070 0.213 0.000 2.934 191 H HA 0.451 5.009 4.556 0.002 0.000 0.340 191 H C 0.410 175.800 175.328 0.104 0.000 1.008 191 H CA 0.204 56.175 56.048 -0.128 0.000 1.317 191 H CB 1.703 30.948 29.762 -0.862 0.000 1.670 191 H HN 1.081 nan 8.280 nan 0.000 0.516 192 S N 3.719 119.362 115.700 -0.094 0.000 3.938 192 S HA -0.348 4.123 4.470 0.002 0.000 0.624 192 S C 0.844 175.566 174.600 0.203 0.000 2.186 192 S CA 1.814 59.945 58.200 -0.115 0.000 4.144 192 S CB -1.176 61.641 63.200 -0.638 0.000 0.230 192 S HN 1.007 nan 8.310 nan 0.000 0.755 193 N N 1.997 120.710 118.700 0.021 0.000 2.376 193 N HA 0.209 4.950 4.740 0.002 0.000 0.249 193 N C -0.490 175.054 175.510 0.057 0.000 1.140 193 N CA 0.388 53.475 53.050 0.062 0.000 0.870 193 N CB -0.529 37.981 38.487 0.039 0.000 1.124 193 N HN 0.590 nan 8.380 nan 0.000 0.505 194 D N 0.444 120.894 120.400 0.083 0.000 2.658 194 D HA -0.024 4.618 4.640 0.002 0.000 0.230 194 D C 1.260 177.639 176.300 0.132 0.000 1.118 194 D CA 0.535 54.635 54.000 0.167 0.000 0.848 194 D CB 0.754 41.727 40.800 0.289 0.000 1.160 194 D HN 0.437 nan 8.370 nan 0.000 0.497 195 G N 3.861 112.728 108.800 0.111 0.000 2.551 195 G HA2 -0.122 3.839 3.960 0.002 0.000 0.216 195 G HA3 -0.122 3.839 3.960 0.002 0.000 0.216 195 G C 1.561 176.498 174.900 0.062 0.000 1.137 195 G CA -0.026 45.112 45.100 0.064 0.000 0.798 195 G HN 0.571 nan 8.290 nan 0.000 0.536 196 I N 1.555 122.175 120.570 0.084 0.000 2.439 196 I HA -0.010 4.161 4.170 0.002 0.000 0.251 196 I C -0.589 175.589 176.117 0.102 0.000 1.139 196 I CA 0.312 61.654 61.300 0.070 0.000 1.438 196 I CB -1.668 36.372 38.000 0.067 0.000 1.085 196 I HN 0.052 nan 8.210 nan 0.000 0.427 197 P HA -0.060 nan 4.420 nan 0.000 0.231 197 P C 0.854 178.283 177.300 0.216 0.000 1.158 197 P CA 1.023 64.255 63.100 0.220 0.000 0.763 197 P CB -0.110 31.667 31.700 0.128 0.000 0.805 198 N N -0.997 117.756 118.700 0.088 0.000 2.336 198 N HA 0.107 4.848 4.740 0.002 0.000 0.189 198 N C 0.218 175.703 175.510 -0.040 0.000 1.113 198 N CA 0.395 53.460 53.050 0.026 0.000 0.858 198 N CB 0.444 38.941 38.487 0.016 0.000 0.970 198 N HN 0.254 nan 8.380 nan 0.000 0.471 199 L N 0.783 121.964 121.223 -0.069 0.000 2.370 199 L HA 0.502 4.843 4.340 0.002 0.000 0.266 199 L C -2.430 174.220 176.870 -0.365 0.000 1.002 199 L CA -2.120 52.607 54.840 -0.189 0.000 0.818 199 L CB 2.383 44.399 42.059 -0.072 0.000 1.325 199 L HN -0.301 nan 8.230 nan 0.000 0.418 200 P HA 0.078 nan 4.420 nan 0.000 0.269 200 P C -2.541 174.504 177.300 -0.424 0.000 1.217 200 P CA -0.873 61.657 63.100 -0.950 0.000 0.783 200 P CB -0.288 30.424 31.700 -1.648 0.000 0.898 201 P HA -0.048 nan 4.420 nan 0.000 0.266 201 P C 0.480 177.760 177.300 -0.034 0.000 1.195 201 P CA 0.465 63.520 63.100 -0.075 0.000 0.768 201 P CB 0.221 31.916 31.700 -0.008 0.000 0.838 202 A N 4.362 127.171 122.820 -0.018 0.000 1.940 202 A HA -0.218 4.104 4.320 0.002 0.000 0.219 202 A C 1.732 179.341 177.584 0.042 0.000 1.176 202 A CA 1.624 53.670 52.037 0.015 0.000 0.631 202 A CB -1.018 17.977 19.000 -0.009 0.000 0.814 202 A HN 0.679 nan 8.150 nan 0.000 0.446 203 E N 0.372 120.590 120.200 0.029 0.000 2.472 203 E HA -0.190 4.161 4.350 0.002 0.000 0.200 203 E C 1.070 177.700 176.600 0.050 0.000 1.046 203 E CA 0.951 57.368 56.400 0.029 0.000 0.871 203 E CB -0.471 29.240 29.700 0.018 0.000 0.806 203 E HN 0.793 nan 8.360 nan 0.000 0.533 204 Q N 0.229 120.086 119.800 0.095 0.000 2.322 204 Q HA 0.160 4.501 4.340 0.002 0.000 0.203 204 Q C 0.387 176.470 176.000 0.139 0.000 0.923 204 Q CA 0.372 56.261 55.803 0.142 0.000 0.949 204 Q CB 0.379 29.236 28.738 0.199 0.000 1.039 204 Q HN 0.547 nan 8.270 nan 0.000 0.496 205 G N 0.218 109.056 108.800 0.063 0.000 2.140 205 G HA2 -0.257 3.704 3.960 0.002 0.000 0.211 205 G HA3 -0.257 3.704 3.960 0.002 0.000 0.211 205 G C -0.646 174.128 174.900 -0.210 0.000 1.013 205 G CA -0.475 44.580 45.100 -0.075 0.000 0.705 205 G HN 0.267 nan 8.290 nan 0.000 0.508 206 Y N 0.072 120.328 120.300 -0.074 0.000 2.487 206 Y HA 0.754 5.305 4.550 0.002 0.000 0.337 206 Y C 0.522 176.357 175.900 -0.108 0.000 1.076 206 Y CA 0.044 58.086 58.100 -0.097 0.000 1.115 206 Y CB 2.296 40.668 38.460 -0.146 0.000 1.235 206 Y HN 0.683 nan 8.280 nan 0.000 0.468 207 A N 1.356 124.194 122.820 0.031 0.000 2.587 207 A HA 0.636 4.957 4.320 0.002 0.000 0.293 207 A C -1.764 175.788 177.584 -0.054 0.000 1.087 207 A CA -0.790 51.232 52.037 -0.025 0.000 0.692 207 A CB 1.219 20.223 19.000 0.006 0.000 1.291 207 A HN 0.764 nan 8.150 nan 0.000 0.407 208 H N 0.004 119.093 119.070 0.032 0.000 2.479 208 H HA 0.624 5.181 4.556 0.002 0.000 0.335 208 H C 0.672 175.975 175.328 -0.041 0.000 1.142 208 H CA 0.518 56.569 56.048 0.005 0.000 1.234 208 H CB 1.881 31.617 29.762 -0.043 0.000 1.503 208 H HN 0.951 nan 8.280 nan 0.000 0.510 209 G N -0.376 108.473 108.800 0.081 0.000 2.795 209 G HA2 0.532 4.493 3.960 0.002 0.000 0.267 209 G HA3 0.532 4.493 3.960 0.002 0.000 0.267 209 G C -0.096 174.574 174.900 -0.383 0.000 1.362 209 G CA -0.280 44.780 45.100 -0.067 0.000 1.048 209 G HN 0.861 nan 8.290 nan 0.000 0.547 210 G N -2.681 105.787 108.800 -0.552 0.000 2.795 210 G HA2 0.155 4.117 3.960 0.002 0.000 0.664 210 G HA3 0.155 4.117 3.960 0.002 0.000 0.664 210 G C -0.560 174.041 174.900 -0.499 0.000 1.381 210 G CA -0.299 44.214 45.100 -0.979 0.000 0.853 210 G HN 1.359 nan 8.290 nan 0.000 0.545 211 V N 1.013 120.681 119.914 -0.410 0.000 2.432 211 V HA 0.450 4.571 4.120 0.002 0.000 0.275 211 V C 0.869 176.794 176.094 -0.282 0.000 1.043 211 V CA 0.185 62.310 62.300 -0.291 0.000 0.925 211 V CB 1.455 33.147 31.823 -0.219 0.000 0.985 211 V HN 0.858 nan 8.190 nan 0.000 0.466 212 E N 3.949 123.977 120.200 -0.288 0.000 2.289 212 E HA 0.243 4.594 4.350 0.002 0.000 0.278 212 E C -1.613 174.855 176.600 -0.220 0.000 1.032 212 E CA -0.439 55.858 56.400 -0.172 0.000 0.854 212 E CB 0.616 30.222 29.700 -0.158 0.000 1.046 212 E HN 0.623 nan 8.360 nan 0.000 0.409 213 Y N 4.265 124.671 120.300 0.177 0.000 2.478 213 Y HA 0.218 4.769 4.550 0.001 0.000 0.329 213 Y C -0.818 175.330 175.900 0.414 0.000 0.967 213 Y CA -0.800 57.483 58.100 0.306 0.000 1.255 213 Y CB 0.650 39.307 38.460 0.329 0.000 1.103 213 Y HN 0.539 nan 8.280 nan 0.000 0.497 214 W N 4.788 126.257 121.300 0.283 0.000 2.283 214 W HA 0.482 5.142 4.660 0.001 0.000 0.317 214 W C -0.277 176.439 176.519 0.327 0.000 1.042 214 W CA -1.406 56.084 57.345 0.241 0.000 1.348 214 W CB 1.358 30.894 29.460 0.126 0.000 1.216 214 W HN 0.334 nan 8.180 nan 0.000 0.404 215 S N 5.587 121.420 115.700 0.222 0.000 2.422 215 S HA 0.443 4.914 4.470 0.002 0.000 0.283 215 S C -0.639 173.853 174.600 -0.179 0.000 1.163 215 S CA -0.398 57.852 58.200 0.085 0.000 1.054 215 S CB -0.068 63.122 63.200 -0.017 0.000 0.967 215 S HN 0.261 nan 8.310 nan 0.000 0.499 216 V N 5.483 125.249 119.914 -0.246 0.000 2.539 216 V HA 0.339 4.460 4.120 0.002 0.000 0.292 216 V C 0.006 176.073 176.094 -0.046 0.000 1.045 216 V CA -0.961 61.134 62.300 -0.342 0.000 0.945 216 V CB 1.693 33.240 31.823 -0.460 0.000 0.993 216 V HN 0.778 nan 8.190 nan 0.000 0.464 217 D N 4.938 125.326 120.400 -0.020 0.000 2.345 217 D HA 0.312 4.954 4.640 0.002 0.000 0.247 217 D C -2.024 174.271 176.300 -0.008 0.000 1.108 217 D CA -0.799 53.232 54.000 0.051 0.000 0.894 217 D CB 0.786 41.631 40.800 0.075 0.000 1.203 217 D HN 0.397 nan 8.370 nan 0.000 0.430 218 P HA 0.105 nan 4.420 nan 0.000 0.281 218 P C -0.604 176.637 177.300 -0.099 0.000 1.252 218 P CA -0.451 62.596 63.100 -0.088 0.000 0.778 218 P CB 0.056 31.667 31.700 -0.149 0.000 0.895 219 Y N 0.966 121.299 120.300 0.055 0.000 2.497 219 Y HA 0.447 4.998 4.550 0.002 0.000 0.334 219 Y C 0.458 176.434 175.900 0.126 0.000 1.199 219 Y CA -0.505 57.670 58.100 0.126 0.000 1.425 219 Y CB 0.207 38.765 38.460 0.164 0.000 1.291 219 Y HN 0.607 nan 8.280 nan 0.000 0.562 220 S N 1.039 116.868 115.700 0.215 0.000 2.627 220 S HA 0.601 5.072 4.470 0.002 0.000 0.268 220 S C 0.245 174.606 174.600 -0.398 0.000 1.130 220 S CA -0.697 57.359 58.200 -0.241 0.000 0.819 220 S CB 0.741 63.809 63.200 -0.220 0.000 1.100 220 S HN 1.286 nan 8.310 nan 0.000 0.465 221 A N 0.761 123.084 122.820 -0.828 0.000 1.902 221 A HA -0.070 4.252 4.320 0.002 0.000 0.217 221 A C 2.043 179.539 177.584 -0.147 0.000 1.181 221 A CA 1.979 53.785 52.037 -0.386 0.000 0.623 221 A CB -1.232 17.572 19.000 -0.326 0.000 0.818 221 A HN 0.826 nan 8.150 nan 0.000 0.443 222 Q N -0.625 119.068 119.800 -0.177 0.000 2.224 222 Q HA -0.081 4.260 4.340 0.002 0.000 0.203 222 Q C 0.626 176.505 176.000 -0.203 0.000 0.970 222 Q CA 1.105 56.810 55.803 -0.162 0.000 0.865 222 Q CB -0.040 28.613 28.738 -0.142 0.000 0.922 222 Q HN 0.546 nan 8.270 nan 0.000 0.445 223 N N -0.001 118.629 118.700 -0.117 0.000 2.276 223 N HA 0.037 4.778 4.740 0.002 0.000 0.212 223 N C -0.931 174.621 175.510 0.071 0.000 1.127 223 N CA 0.308 53.328 53.050 -0.050 0.000 0.834 223 N CB 0.929 39.426 38.487 0.016 0.000 1.014 223 N HN -0.032 nan 8.380 nan 0.000 0.491 224 T N 0.886 115.484 114.554 0.073 0.000 2.788 224 T HA 0.380 4.731 4.350 0.002 0.000 0.296 224 T C -0.242 174.569 174.700 0.185 0.000 1.009 224 T CA -0.384 61.880 62.100 0.274 0.000 0.949 224 T CB 0.413 69.550 68.868 0.448 0.000 0.946 224 T HN -0.097 nan 8.240 nan 0.000 0.453 225 F N 2.015 122.086 119.950 0.201 0.000 2.385 225 F HA 0.448 4.976 4.527 0.002 0.000 0.336 225 F C 0.411 176.295 175.800 0.141 0.000 1.100 225 F CA -0.942 57.172 58.000 0.191 0.000 1.116 225 F CB 1.111 40.280 39.000 0.282 0.000 1.166 225 F HN 0.184 nan 8.300 nan 0.000 0.511 226 V N 3.172 123.190 119.914 0.173 0.000 2.348 226 V HA 0.212 4.333 4.120 0.002 0.000 0.270 226 V C -0.526 175.555 176.094 -0.021 0.000 1.037 226 V CA -0.660 61.588 62.300 -0.086 0.000 0.872 226 V CB 0.527 32.297 31.823 -0.088 0.000 1.002 226 V HN 0.799 nan 8.190 nan 0.000 0.464 227 c N 4.666 123.208 118.600 -0.098 0.000 2.281 227 c HA 0.739 5.310 4.570 0.002 0.000 0.323 227 c C 0.832 174.845 174.090 -0.129 0.000 1.270 227 c CA -0.641 55.648 56.329 -0.067 0.000 1.559 227 c CB 0.504 42.977 42.510 -0.062 0.000 2.239 227 c HN 0.965 nan 8.230 nan 0.000 0.488 228 T N 0.218 114.717 114.554 -0.092 0.000 2.938 228 T HA 0.891 5.242 4.350 0.002 0.000 0.285 228 T C 0.383 175.039 174.700 -0.075 0.000 1.028 228 T CA 0.457 62.501 62.100 -0.094 0.000 1.005 228 T CB 1.382 70.207 68.868 -0.071 0.000 1.157 228 T HN 2.017 nan 8.240 nan 0.000 0.550 229 G N 0.850 109.609 108.800 -0.069 0.000 2.804 229 G HA2 -0.098 3.863 3.960 0.002 0.000 0.230 229 G HA3 -0.098 3.863 3.960 0.002 0.000 0.230 229 G C -0.576 174.287 174.900 -0.060 0.000 1.386 229 G CA 0.155 45.221 45.100 -0.056 0.000 0.875 229 G HN 0.878 nan 8.290 nan 0.000 0.557 230 D N 0.227 120.599 120.400 -0.046 0.000 2.540 230 D HA 0.167 4.809 4.640 0.002 0.000 0.229 230 D C 1.138 177.417 176.300 -0.035 0.000 1.250 230 D CA 0.461 54.439 54.000 -0.037 0.000 0.817 230 D CB 0.292 41.078 40.800 -0.023 0.000 1.060 230 D HN 0.775 nan 8.370 nan 0.000 0.508 231 E N 0.753 120.928 120.200 -0.042 0.000 2.391 231 E HA 0.078 4.429 4.350 0.002 0.000 0.255 231 E C 0.062 176.626 176.600 -0.060 0.000 1.187 231 E CA -0.411 55.962 56.400 -0.044 0.000 0.941 231 E CB 1.181 30.855 29.700 -0.043 0.000 1.010 231 E HN -0.228 nan 8.360 nan 0.000 0.458 232 V N 2.567 122.445 119.914 -0.061 0.000 2.485 232 V HA 0.013 4.135 4.120 0.002 0.000 0.287 232 V C 0.576 176.598 176.094 -0.120 0.000 1.022 232 V CA 0.710 62.961 62.300 -0.081 0.000 1.067 232 V CB -0.780 31.004 31.823 -0.066 0.000 0.967 232 V HN 0.738 nan 8.190 nan 0.000 0.479 233 Q N 3.440 123.131 119.800 -0.182 0.000 2.687 233 Q HA 0.488 4.830 4.340 0.002 0.000 0.295 233 Q C -0.107 175.614 176.000 -0.465 0.000 0.920 233 Q CA -0.576 55.073 55.803 -0.257 0.000 0.766 233 Q CB 1.276 29.898 28.738 -0.193 0.000 1.467 233 Q HN 0.552 nan 8.270 nan 0.000 0.415 234 c N -1.026 117.141 118.600 -0.722 0.000 0.168 234 c HA -0.365 4.206 4.570 0.002 0.000 0.017 234 c C 2.366 175.415 174.090 -1.734 0.000 0.171 234 c CA 0.810 56.190 56.329 -1.581 0.000 0.499 234 c CB -1.915 40.031 42.510 -0.939 0.000 3.212 234 c HN 1.197 nan 8.230 nan 0.000 1.118 235 C N 1.577 119.933 119.300 -1.575 0.000 2.413 235 C HA -0.101 4.361 4.460 0.002 0.000 0.276 235 C C 2.387 177.167 174.990 -0.350 0.000 1.248 235 C CA 2.486 61.079 59.018 -0.709 0.000 1.742 235 C CB -1.914 25.665 27.740 -0.268 0.000 2.017 235 C HN 0.834 nan 8.230 nan 0.000 0.481 236 E N 0.970 120.987 120.200 -0.305 0.000 2.204 236 E HA 0.013 4.364 4.350 0.002 0.000 0.194 236 E C 2.169 178.677 176.600 -0.154 0.000 0.989 236 E CA 1.278 57.587 56.400 -0.152 0.000 0.824 236 E CB -0.359 29.289 29.700 -0.088 0.000 0.756 236 E HN 0.756 nan 8.360 nan 0.000 0.477 237 A N 0.523 123.202 122.820 -0.235 0.000 2.206 237 A HA -0.091 4.231 4.320 0.002 0.000 0.211 237 A C 1.506 179.019 177.584 -0.117 0.000 1.158 237 A CA 0.622 52.556 52.037 -0.173 0.000 0.761 237 A CB 0.002 18.875 19.000 -0.211 0.000 0.801 237 A HN 0.032 nan 8.150 nan 0.000 0.473 238 Q N -1.301 118.435 119.800 -0.107 0.000 2.408 238 Q HA 0.149 4.490 4.340 0.002 0.000 0.205 238 Q C 1.204 177.197 176.000 -0.011 0.000 0.919 238 Q CA 0.712 56.498 55.803 -0.028 0.000 0.932 238 Q CB -0.179 28.579 28.738 0.034 0.000 1.058 238 Q HN 0.926 nan 8.270 nan 0.000 0.517 239 G N 1.152 109.940 108.800 -0.021 0.000 2.221 239 G HA2 -0.237 3.725 3.960 0.002 0.000 0.265 239 G HA3 -0.237 3.725 3.960 0.002 0.000 0.265 239 G C 0.503 175.408 174.900 0.008 0.000 1.041 239 G CA 0.074 45.170 45.100 -0.007 0.000 0.807 239 G HN 0.534 nan 8.290 nan 0.000 0.502 240 G N -1.030 107.779 108.800 0.016 0.000 2.554 240 G HA2 0.447 4.409 3.960 0.002 0.000 0.238 240 G HA3 0.447 4.409 3.960 0.002 0.000 0.238 240 G C 0.108 175.025 174.900 0.027 0.000 1.259 240 G CA -0.152 44.965 45.100 0.028 0.000 0.843 240 G HN 0.538 nan 8.290 nan 0.000 0.582 241 Q N 1.015 120.832 119.800 0.028 0.000 2.413 241 Q HA 0.480 4.822 4.340 0.002 0.000 0.258 241 Q C 0.772 176.785 176.000 0.021 0.000 1.037 241 Q CA 0.105 55.922 55.803 0.024 0.000 0.764 241 Q CB 1.484 30.235 28.738 0.021 0.000 1.217 241 Q HN 1.152 nan 8.270 nan 0.000 0.490 242 G N 0.891 109.700 108.800 0.015 0.000 2.575 242 G HA2 -0.296 3.665 3.960 0.002 0.000 0.267 242 G HA3 -0.296 3.665 3.960 0.002 0.000 0.267 242 G C -0.238 174.628 174.900 -0.057 0.000 1.264 242 G CA -0.538 44.557 45.100 -0.008 0.000 0.935 242 G HN 0.476 nan 8.290 nan 0.000 0.568 243 V N 3.086 122.934 119.914 -0.110 0.000 2.421 243 V HA 0.420 4.541 4.120 0.002 0.000 0.271 243 V C 0.582 176.684 176.094 0.013 0.000 1.031 243 V CA 0.643 62.816 62.300 -0.211 0.000 1.032 243 V CB -0.131 31.580 31.823 -0.186 0.000 1.009 243 V HN 1.092 nan 8.190 nan 0.000 0.477 244 N N 2.764 121.532 118.700 0.114 0.000 2.761 244 N HA 0.256 4.997 4.740 0.002 0.000 0.283 244 N C 0.528 176.163 175.510 0.208 0.000 1.377 244 N CA -0.836 52.298 53.050 0.140 0.000 0.791 244 N CB 0.920 39.462 38.487 0.092 0.000 1.540 244 N HN 0.269 nan 8.380 nan 0.000 0.539 245 D N -0.206 120.276 120.400 0.138 0.000 2.123 245 D HA -0.087 4.555 4.640 0.002 0.000 0.196 245 D C 1.690 178.081 176.300 0.151 0.000 0.992 245 D CA 2.140 56.216 54.000 0.128 0.000 0.833 245 D CB -0.264 40.587 40.800 0.084 0.000 0.954 245 D HN 0.645 nan 8.370 nan 0.000 0.455 246 A N -0.575 122.314 122.820 0.116 0.000 1.933 246 A HA -0.212 4.110 4.320 0.002 0.000 0.218 246 A C 2.093 179.843 177.584 0.277 0.000 1.175 246 A CA 2.118 54.196 52.037 0.069 0.000 0.628 246 A CB -1.252 17.646 19.000 -0.170 0.000 0.814 246 A HN 0.635 nan 8.150 nan 0.000 0.444 247 H N 0.653 119.862 119.070 0.231 0.000 2.353 247 H HA -0.124 4.433 4.556 0.002 0.000 0.300 247 H C 2.028 177.662 175.328 0.510 0.000 1.090 247 H CA 2.668 58.948 56.048 0.387 0.000 1.327 247 H CB -0.416 29.502 29.762 0.260 0.000 1.383 247 H HN 0.466 nan 8.280 nan 0.000 0.508 248 T N -3.277 111.288 114.554 0.018 0.000 3.067 248 T HA 0.080 4.432 4.350 0.002 0.000 0.261 248 T C 0.488 175.130 174.700 -0.097 0.000 1.110 248 T CA 0.575 62.567 62.100 -0.180 0.000 1.113 248 T CB -0.132 68.695 68.868 -0.068 0.000 0.917 248 T HN 0.248 nan 8.240 nan 0.000 0.499 249 T N 1.978 116.541 114.554 0.015 0.000 2.892 249 T HA 0.493 4.844 4.350 0.002 0.000 0.311 249 T C -1.775 172.733 174.700 -0.320 0.000 1.033 249 T CA -0.492 61.552 62.100 -0.094 0.000 0.991 249 T CB 0.541 69.375 68.868 -0.057 0.000 0.981 249 T HN 0.191 nan 8.240 nan 0.000 0.457 250 Y N 1.855 121.893 120.300 -0.436 0.000 2.328 250 Y HA 0.447 4.998 4.550 0.002 0.000 0.337 250 Y C 0.269 175.759 175.900 -0.682 0.000 0.966 250 Y CA -1.779 55.943 58.100 -0.630 0.000 1.136 250 Y CB 0.656 38.882 38.460 -0.390 0.000 1.170 250 Y HN 0.680 nan 8.280 nan 0.000 0.470 251 F N 1.677 121.203 119.950 -0.706 0.000 3.048 251 F HA -0.240 4.288 4.527 0.002 0.000 0.269 251 F C 1.422 176.521 175.800 -1.168 0.000 0.960 251 F CA 1.066 58.404 58.000 -1.103 0.000 0.909 251 F CB -1.663 36.985 39.000 -0.587 0.000 0.837 251 F HN 0.849 nan 8.300 nan 0.000 0.768 252 G N -0.872 107.382 108.800 -0.910 0.000 2.168 252 G HA2 -0.334 3.628 3.960 0.002 0.000 0.263 252 G HA3 -0.334 3.628 3.960 0.002 0.000 0.263 252 G C 0.163 175.009 174.900 -0.089 0.000 0.977 252 G CA 0.255 45.184 45.100 -0.284 0.000 0.659 252 G HN 0.486 nan 8.290 nan 0.000 0.533 253 M N 1.539 121.053 119.600 -0.142 0.000 2.114 253 M HA 0.373 4.854 4.480 0.002 0.000 0.332 253 M C -0.113 176.163 176.300 -0.041 0.000 1.014 253 M CA -0.286 55.011 55.300 -0.003 0.000 0.956 253 M CB 1.847 34.325 32.600 -0.204 0.000 1.551 253 M HN 0.039 nan 8.290 nan 0.000 0.427 254 T N 1.670 116.270 114.554 0.078 0.000 2.845 254 T HA 0.223 4.574 4.350 0.002 0.000 0.288 254 T C 0.272 174.956 174.700 -0.028 0.000 0.980 254 T CA -0.418 61.668 62.100 -0.024 0.000 1.071 254 T CB 0.822 69.684 68.868 -0.009 0.000 0.941 254 T HN 0.630 nan 8.240 nan 0.000 0.487 255 S N 2.444 117.970 115.700 -0.289 0.000 2.784 255 S HA 0.268 4.739 4.470 0.002 0.000 0.322 255 S C 1.635 176.099 174.600 -0.226 0.000 1.234 255 S CA 0.585 58.480 58.200 -0.509 0.000 1.064 255 S CB -0.340 62.135 63.200 -1.209 0.000 0.787 255 S HN 1.191 nan 8.310 nan 0.000 0.506 256 G N 2.382 111.238 108.800 0.093 0.000 2.168 256 G HA2 -0.304 3.657 3.960 0.002 0.000 0.263 256 G HA3 -0.304 3.657 3.960 0.002 0.000 0.263 256 G C 0.799 175.720 174.900 0.035 0.000 0.977 256 G CA 0.366 45.561 45.100 0.158 0.000 0.659 256 G HN 1.077 nan 8.290 nan 0.000 0.533 257 A N -0.936 121.884 122.820 -0.000 0.000 2.072 257 A HA 0.374 4.695 4.320 0.002 0.000 0.216 257 A C 2.104 179.406 177.584 -0.470 0.000 1.156 257 A CA 1.674 53.611 52.037 -0.168 0.000 0.701 257 A CB -0.426 18.526 19.000 -0.080 0.000 0.816 257 A HN 1.756 nan 8.150 nan 0.000 0.458 258 c N -0.016 117.938 118.600 -1.077 0.000 4.365 258 c HA -0.154 4.417 4.570 0.002 0.000 0.299 258 c C 1.853 175.294 174.090 -1.081 0.000 1.409 258 c CA 0.993 56.487 56.329 -1.392 0.000 2.007 258 c CB -3.342 38.793 42.510 -0.624 0.000 1.264 258 c HN 0.832 nan 8.230 nan 0.000 0.777 259 T N -3.466 110.485 114.554 -1.004 0.000 3.054 259 T HA 0.093 4.444 4.350 0.002 0.000 0.259 259 T C 0.482 175.032 174.700 -0.250 0.000 1.092 259 T CA 0.743 62.593 62.100 -0.416 0.000 1.121 259 T CB 0.017 68.795 68.868 -0.150 0.000 0.912 259 T HN 0.878 nan 8.240 nan 0.000 0.489 260 W N 2.772 124.040 121.300 -0.054 0.000 2.150 260 W HA 0.588 5.250 4.660 0.003 0.000 0.341 260 W C -0.267 176.219 176.519 -0.056 0.000 1.276 260 W CA -1.136 56.174 57.345 -0.058 0.000 1.238 260 W CB 0.223 29.636 29.460 -0.079 0.000 1.128 260 W HN 0.119 nan 8.180 nan 0.000 0.581 261 V N 0.000 119.993 119.914 0.132 0.000 2.409 261 V HA 0.000 4.121 4.120 0.002 0.000 0.244 261 V CA 0.000 62.335 62.300 0.058 0.000 1.235 261 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 261 V HN 0.000 nan 8.190 nan 0.000 0.556