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 2c91_1_J DATA FIRST_RESID 3 DATA SEQUENCE PLRPATVLGT MEMGRRMDAS ASAASVRAFL ERGHSELDTA FMYCDGQSEN DATA SEQUENCE ILGGLGLGLG SGDCTVKIAT KANPWEGKSL KPDSIRSQLE TSLKRLQCPR DATA SEQUENCE VDLFYLHAPD HSTPVEETLC ACHQLHQEGK FVELGLSNYA SWEVAEICTL DATA SEQUENCE CKSNGWILPT VYQGMYNATT RQVEAELLPC LRHFGLRFYA YNPLAGGLLT DATA SEQUENCE GKYKYEDKDG KQPVGRFFGN NWAETYRNRF WKEHHFEAIA LVEKALQTTY DATA SEQUENCE GTNAPRMTSA ALRWMYHHSQ LQGTRGDAVI LGMSSLEQLE QNLAATEEGP DATA SEQUENCE LEPAVVEAFD QAWNMVAHEC PNYFR 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.309 177.300 0.015 0.000 1.155 3 P CA 0.000 63.110 63.100 0.016 0.000 0.800 3 P CB 0.000 31.709 31.700 0.016 0.000 0.726 4 L N -0.241 120.993 121.223 0.018 0.000 5.720 4 L HA 0.229 4.569 4.340 0.000 0.000 0.241 4 L C -0.489 176.390 176.870 0.015 0.000 1.250 4 L CA -0.534 54.318 54.840 0.020 0.000 0.678 4 L CB -1.127 40.945 42.059 0.021 0.000 1.407 4 L HN 0.614 nan 8.230 nan 0.000 0.201 5 R N 5.080 125.591 120.500 0.018 0.000 2.679 5 R HA 0.650 4.990 4.340 0.000 0.000 0.269 5 R C -2.166 174.176 176.300 0.071 0.000 1.076 5 R CA -1.101 55.010 56.100 0.019 0.000 1.160 5 R CB 0.285 30.586 30.300 0.002 0.000 1.054 5 R HN 0.444 nan 8.270 nan 0.000 0.507 6 P HA 0.014 nan 4.420 nan 0.000 0.269 6 P C -0.916 176.485 177.300 0.168 0.000 1.215 6 P CA 0.036 63.178 63.100 0.069 0.000 0.780 6 P CB 0.697 32.349 31.700 -0.080 0.000 0.898 7 A N 2.207 125.084 122.820 0.094 0.000 2.327 7 A HA 0.484 4.804 4.320 0.000 0.000 0.255 7 A C -0.007 177.620 177.584 0.072 0.000 1.099 7 A CA 0.268 52.357 52.037 0.088 0.000 0.801 7 A CB -0.281 18.740 19.000 0.035 0.000 1.062 7 A HN 0.516 nan 8.150 nan 0.000 0.496 8 T N 0.347 114.894 114.554 -0.011 0.000 2.812 8 T HA 0.538 4.888 4.350 0.000 0.000 0.282 8 T C -0.690 174.020 174.700 0.018 0.000 0.990 8 T CA -0.331 61.718 62.100 -0.084 0.000 0.960 8 T CB 1.220 69.829 68.868 -0.432 0.000 0.948 8 T HN 0.472 nan 8.240 nan 0.000 0.438 9 V N 3.588 123.517 119.914 0.025 0.000 2.628 9 V HA 0.531 4.651 4.120 0.000 0.000 0.306 9 V C -0.472 175.563 176.094 -0.100 0.000 1.045 9 V CA -1.005 61.308 62.300 0.022 0.000 0.905 9 V CB 2.000 33.736 31.823 -0.144 0.000 0.997 9 V HN 0.725 nan 8.190 nan 0.000 0.436 10 L N 3.723 124.679 121.223 -0.446 0.000 2.257 10 L HA 0.744 5.084 4.340 0.000 0.000 0.290 10 L C 0.699 177.390 176.870 -0.299 0.000 1.044 10 L CA 0.422 54.893 54.840 -0.615 0.000 0.810 10 L CB 0.830 42.084 42.059 -1.341 0.000 1.193 10 L HN 0.777 nan 8.230 nan 0.000 0.425 11 G N 1.967 110.657 108.800 -0.182 0.000 2.403 11 G HA2 0.387 4.347 3.960 0.000 0.000 0.259 11 G HA3 0.387 4.347 3.960 0.000 0.000 0.259 11 G C 0.516 175.336 174.900 -0.134 0.000 1.244 11 G CA 0.312 45.339 45.100 -0.122 0.000 0.849 11 G HN 0.772 nan 8.290 nan 0.000 0.532 12 T N 0.565 115.062 114.554 -0.094 0.000 3.145 12 T HA 0.103 4.453 4.350 0.000 0.000 0.281 12 T C 1.829 176.451 174.700 -0.130 0.000 1.003 12 T CA 0.048 62.104 62.100 -0.074 0.000 0.901 12 T CB -0.071 68.796 68.868 -0.000 0.000 1.112 12 T HN 0.432 nan 8.240 nan 0.000 0.535 13 M N 1.177 120.555 119.600 -0.370 0.000 2.195 13 M HA -0.081 4.399 4.480 0.000 0.000 0.260 13 M C 1.374 177.436 176.300 -0.397 0.000 1.066 13 M CA 1.782 56.616 55.300 -0.777 0.000 1.089 13 M CB -0.083 31.961 32.600 -0.926 0.000 1.377 13 M HN 0.127 nan 8.290 nan 0.000 0.411 14 E N 0.229 120.282 120.200 -0.245 0.000 2.479 14 E HA 0.121 4.471 4.350 0.000 0.000 0.193 14 E C 0.143 176.687 176.600 -0.093 0.000 1.049 14 E CA 0.101 56.406 56.400 -0.157 0.000 0.870 14 E CB -0.043 29.578 29.700 -0.130 0.000 0.944 14 E HN 0.613 nan 8.360 nan 0.000 0.492 15 M N 0.413 119.967 119.600 -0.077 0.000 2.292 15 M HA 0.114 4.594 4.480 0.000 0.000 0.342 15 M C 0.964 177.251 176.300 -0.021 0.000 1.538 15 M CA 0.644 55.922 55.300 -0.037 0.000 1.163 15 M CB 0.465 33.052 32.600 -0.022 0.000 1.823 15 M HN 0.220 nan 8.290 nan 0.000 0.462 16 G N 2.486 111.275 108.800 -0.020 0.000 2.195 16 G HA2 -0.244 3.716 3.960 0.000 0.000 0.224 16 G HA3 -0.244 3.716 3.960 0.000 0.000 0.224 16 G C 0.565 175.455 174.900 -0.017 0.000 0.990 16 G CA 0.467 45.560 45.100 -0.013 0.000 0.639 16 G HN 0.646 nan 8.290 nan 0.000 0.514 17 R N -0.480 120.002 120.500 -0.031 0.000 1.850 17 R HA 0.465 4.805 4.340 0.000 0.000 0.152 17 R C 2.200 178.484 176.300 -0.027 0.000 2.001 17 R CA 0.247 56.328 56.100 -0.031 0.000 1.578 17 R CB -0.129 30.140 30.300 -0.052 0.000 1.261 17 R HN 0.035 nan 8.270 nan 0.000 0.478 18 R N 0.027 120.506 120.500 -0.036 0.000 2.297 18 R HA 0.239 4.579 4.340 0.000 0.000 0.197 18 R C -0.144 176.143 176.300 -0.022 0.000 0.943 18 R CA 0.402 56.488 56.100 -0.024 0.000 1.038 18 R CB 0.328 30.613 30.300 -0.025 0.000 0.957 18 R HN 0.328 nan 8.270 nan 0.000 0.484 19 M N 1.696 121.280 119.600 -0.027 0.000 2.243 19 M HA 0.108 4.588 4.480 0.000 0.000 0.324 19 M C -0.684 175.606 176.300 -0.015 0.000 1.031 19 M CA -0.892 54.395 55.300 -0.021 0.000 0.949 19 M CB 2.005 34.589 32.600 -0.028 0.000 1.615 19 M HN -0.054 nan 8.290 nan 0.000 0.430 20 D N 2.425 122.819 120.400 -0.009 0.000 2.433 20 D HA 0.312 4.952 4.640 0.000 0.000 0.255 20 D C 0.917 177.215 176.300 -0.004 0.000 1.226 20 D CA -0.477 53.520 54.000 -0.005 0.000 1.015 20 D CB 0.553 41.352 40.800 -0.003 0.000 1.091 20 D HN 0.584 nan 8.370 nan 0.000 0.527 21 A N -0.147 122.673 122.820 -0.001 0.000 1.972 21 A HA -0.162 4.158 4.320 0.000 0.000 0.219 21 A C 2.176 179.762 177.584 0.004 0.000 1.169 21 A CA 2.403 54.441 52.037 0.001 0.000 0.635 21 A CB -0.989 18.012 19.000 0.002 0.000 0.810 21 A HN 0.590 nan 8.150 nan 0.000 0.446 22 S N -0.280 115.422 115.700 0.004 0.000 2.377 22 S HA 0.108 4.578 4.470 0.000 0.000 0.223 22 S C 2.164 176.769 174.600 0.008 0.000 1.030 22 S CA 1.298 59.502 58.200 0.007 0.000 0.970 22 S CB -0.487 62.717 63.200 0.006 0.000 0.830 22 S HN 0.829 nan 8.310 nan 0.000 0.473 23 A N 1.134 123.957 122.820 0.005 0.000 1.933 23 A HA 0.020 4.340 4.320 0.000 0.000 0.218 23 A C 2.443 180.030 177.584 0.005 0.000 1.175 23 A CA 1.984 54.024 52.037 0.005 0.000 0.628 23 A CB -1.164 17.836 19.000 0.000 0.000 0.814 23 A HN 0.592 nan 8.150 nan 0.000 0.444 24 S N -0.222 115.479 115.700 0.000 0.000 2.368 24 S HA -0.000 4.470 4.470 0.000 0.000 0.224 24 S C 2.324 176.928 174.600 0.008 0.000 1.029 24 S CA 1.107 59.305 58.200 -0.003 0.000 0.988 24 S CB -0.435 62.761 63.200 -0.007 0.000 0.838 24 S HN 0.792 nan 8.310 nan 0.000 0.462 25 A N 1.547 124.375 122.820 0.014 0.000 1.933 25 A HA 0.127 4.447 4.320 0.000 0.000 0.218 25 A C 2.329 179.933 177.584 0.033 0.000 1.175 25 A CA 1.653 53.703 52.037 0.023 0.000 0.628 25 A CB -1.012 18.000 19.000 0.020 0.000 0.814 25 A HN 0.503 nan 8.150 nan 0.000 0.444 26 A N -0.516 122.321 122.820 0.028 0.000 1.902 26 A HA -0.066 4.254 4.320 0.000 0.000 0.217 26 A C 2.448 180.061 177.584 0.048 0.000 1.181 26 A CA 2.086 54.144 52.037 0.034 0.000 0.623 26 A CB -0.801 18.214 19.000 0.026 0.000 0.818 26 A HN 0.453 nan 8.150 nan 0.000 0.443 27 S N -0.478 115.247 115.700 0.041 0.000 2.355 27 S HA -0.106 4.364 4.470 0.000 0.000 0.222 27 S C 1.909 176.566 174.600 0.094 0.000 1.031 27 S CA 1.322 59.554 58.200 0.053 0.000 0.993 27 S CB -0.469 62.740 63.200 0.015 0.000 0.859 27 S HN 0.332 nan 8.310 nan 0.000 0.453 28 V N 1.913 121.871 119.914 0.072 0.000 2.287 28 V HA -0.189 3.931 4.120 0.000 0.000 0.248 28 V C 2.539 178.747 176.094 0.190 0.000 1.053 28 V CA 1.723 64.097 62.300 0.124 0.000 1.027 28 V CB -0.593 31.276 31.823 0.076 0.000 0.646 28 V HN 0.355 nan 8.190 nan 0.000 0.447 29 R N -0.323 120.248 120.500 0.119 0.000 2.083 29 R HA -0.207 4.133 4.340 0.000 0.000 0.237 29 R C 2.377 178.740 176.300 0.104 0.000 1.137 29 R CA 1.735 57.893 56.100 0.096 0.000 0.951 29 R CB -0.520 29.816 30.300 0.061 0.000 0.851 29 R HN 0.549 nan 8.270 nan 0.000 0.434 30 A N 0.179 123.068 122.820 0.115 0.000 1.902 30 A HA -0.199 4.121 4.320 0.000 0.000 0.217 30 A C 1.931 179.611 177.584 0.160 0.000 1.181 30 A CA 1.203 53.306 52.037 0.109 0.000 0.623 30 A CB -0.666 18.393 19.000 0.099 0.000 0.818 30 A HN 0.465 nan 8.150 nan 0.000 0.443 31 F N 0.667 120.653 119.950 0.060 0.000 2.102 31 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 31 F C 1.856 177.725 175.800 0.115 0.000 1.105 31 F CA 1.808 59.873 58.000 0.107 0.000 1.239 31 F CB -0.288 38.762 39.000 0.084 0.000 0.991 31 F HN 0.133 nan 8.300 nan 0.000 0.474 32 L N 0.013 121.294 121.223 0.098 0.000 2.093 32 L HA -0.163 4.177 4.340 0.000 0.000 0.208 32 L C 2.303 179.107 176.870 -0.110 0.000 1.085 32 L CA 1.419 56.230 54.840 -0.048 0.000 0.755 32 L CB -0.823 41.288 42.059 0.087 0.000 0.904 32 L HN 0.159 nan 8.230 nan 0.000 0.435 33 E N -0.070 120.099 120.200 -0.052 0.000 2.209 33 E HA -0.182 4.168 4.350 0.000 0.000 0.196 33 E C 1.937 178.457 176.600 -0.133 0.000 0.993 33 E CA 0.658 57.018 56.400 -0.068 0.000 0.819 33 E CB 0.069 29.754 29.700 -0.025 0.000 0.745 33 E HN 0.287 nan 8.360 nan 0.000 0.477 34 R N -0.579 119.805 120.500 -0.193 0.000 2.323 34 R HA 0.030 4.370 4.340 0.000 0.000 0.198 34 R C 1.179 177.132 176.300 -0.577 0.000 0.988 34 R CA 0.808 56.724 56.100 -0.307 0.000 1.041 34 R CB 0.409 30.583 30.300 -0.209 0.000 0.926 34 R HN 0.336 nan 8.270 nan 0.000 0.476 35 G N 0.953 109.465 108.800 -0.479 0.000 2.157 35 G HA2 -0.221 3.739 3.960 0.000 0.000 0.239 35 G HA3 -0.221 3.739 3.960 0.000 0.000 0.239 35 G C 0.120 174.729 174.900 -0.484 0.000 0.982 35 G CA -0.046 44.803 45.100 -0.418 0.000 0.650 35 G HN 0.378 nan 8.290 nan 0.000 0.527 36 H N 0.243 119.044 119.070 -0.447 0.000 2.534 36 H HA 0.638 5.194 4.556 -0.000 0.000 0.364 36 H C 1.413 176.507 175.328 -0.389 0.000 1.328 36 H CA 0.509 56.221 56.048 -0.560 0.000 1.415 36 H CB 1.594 30.654 29.762 -1.169 0.000 1.573 36 H HN 0.541 nan 8.280 nan 0.000 0.601 37 S N -1.198 114.543 115.700 0.069 0.000 2.661 37 S HA 0.110 4.580 4.470 0.000 0.000 0.275 37 S C 0.024 174.838 174.600 0.357 0.000 1.075 37 S CA -0.504 57.824 58.200 0.213 0.000 1.251 37 S CB 0.737 64.006 63.200 0.115 0.000 1.167 37 S HN 0.544 nan 8.310 nan 0.000 0.648 38 E N 1.655 122.114 120.200 0.431 0.000 2.191 38 E HA 0.597 4.947 4.350 0.000 0.000 0.278 38 E C -1.196 175.508 176.600 0.173 0.000 0.972 38 E CA -0.584 55.984 56.400 0.280 0.000 0.804 38 E CB 1.855 31.678 29.700 0.204 0.000 1.110 38 E HN 0.373 nan 8.360 nan 0.000 0.394 39 L N 1.866 123.138 121.223 0.082 0.000 2.346 39 L HA 0.461 4.801 4.340 0.000 0.000 0.274 39 L C -0.536 176.352 176.870 0.030 0.000 1.007 39 L CA -0.890 53.927 54.840 -0.038 0.000 0.818 39 L CB 1.684 43.725 42.059 -0.028 0.000 1.284 39 L HN 0.495 nan 8.230 nan 0.000 0.424 40 D N 0.820 121.221 120.400 0.002 0.000 2.481 40 D HA 0.496 5.136 4.640 0.000 0.000 0.246 40 D C -0.629 175.715 176.300 0.072 0.000 1.109 40 D CA -0.062 53.972 54.000 0.056 0.000 0.845 40 D CB 1.896 42.727 40.800 0.053 0.000 1.160 40 D HN 0.495 nan 8.370 nan 0.000 0.534 41 T N 1.668 116.259 114.554 0.063 0.000 2.645 41 T HA 0.906 5.256 4.350 0.000 0.000 0.273 41 T C -1.587 172.973 174.700 -0.235 0.000 0.960 41 T CA -0.316 61.830 62.100 0.077 0.000 1.051 41 T CB 1.130 70.043 68.868 0.076 0.000 1.366 41 T HN 0.532 nan 8.240 nan 0.000 0.536 42 A N -0.100 122.403 122.820 -0.530 0.000 2.604 42 A HA 0.615 4.935 4.320 0.000 0.000 0.295 42 A C 0.063 177.481 177.584 -0.277 0.000 1.067 42 A CA -0.580 51.087 52.037 -0.618 0.000 0.683 42 A CB 0.421 18.677 19.000 -1.239 0.000 1.281 42 A HN 0.867 nan 8.150 nan 0.000 0.407 43 F N 1.621 121.448 119.950 -0.205 0.000 2.154 43 F HA -0.231 4.296 4.527 0.000 0.000 0.301 43 F C 2.044 177.810 175.800 -0.055 0.000 1.087 43 F CA 2.756 60.709 58.000 -0.079 0.000 1.274 43 F CB 0.110 39.094 39.000 -0.028 0.000 1.009 43 F HN 0.616 nan 8.300 nan 0.000 0.485 44 M N -0.246 119.458 119.600 0.174 0.000 2.159 44 M HA -0.182 4.298 4.480 0.000 0.000 0.263 44 M C -0.203 176.179 176.300 0.137 0.000 1.063 44 M CA 1.121 56.540 55.300 0.199 0.000 1.110 44 M CB -0.512 32.272 32.600 0.305 0.000 1.374 44 M HN -0.017 nan 8.290 nan 0.000 0.411 45 Y N 0.772 121.100 120.300 0.047 0.000 2.569 45 Y HA 0.080 4.630 4.550 -0.000 0.000 0.332 45 Y C 1.388 177.263 175.900 -0.041 0.000 1.120 45 Y CA -0.818 57.274 58.100 -0.013 0.000 1.416 45 Y CB -0.763 37.674 38.460 -0.038 0.000 1.210 45 Y HN 0.332 nan 8.280 nan 0.000 0.528 46 C N 2.531 121.909 119.300 0.130 0.000 4.365 46 C HA -0.248 4.212 4.460 0.000 0.000 0.299 46 C C 0.773 175.770 174.990 0.010 0.000 1.409 46 C CA 0.666 59.712 59.018 0.048 0.000 2.007 46 C CB -2.570 25.186 27.740 0.026 0.000 1.264 46 C HN 1.056 nan 8.230 nan 0.000 0.777 47 D N -1.219 119.181 120.400 -0.000 0.000 2.837 47 D HA -0.083 4.557 4.640 0.000 0.000 0.230 47 D C 1.134 177.350 176.300 -0.141 0.000 1.152 47 D CA 2.728 56.690 54.000 -0.064 0.000 0.736 47 D CB -1.190 39.593 40.800 -0.029 0.000 1.084 47 D HN 2.067 nan 8.370 nan 0.000 0.429 48 G N -1.329 107.373 108.800 -0.162 0.000 2.194 48 G HA2 -0.354 3.606 3.960 0.000 0.000 0.236 48 G HA3 -0.354 3.606 3.960 0.000 0.000 0.236 48 G C 0.939 175.792 174.900 -0.078 0.000 0.987 48 G CA 0.617 45.608 45.100 -0.182 0.000 0.635 48 G HN 0.412 nan 8.290 nan 0.000 0.520 49 Q N 0.679 120.456 119.800 -0.038 0.000 2.230 49 Q HA 0.069 4.409 4.340 0.000 0.000 0.202 49 Q C 2.586 178.587 176.000 0.001 0.000 0.963 49 Q CA 1.489 57.282 55.803 -0.017 0.000 0.866 49 Q CB -0.401 28.330 28.738 -0.011 0.000 0.931 49 Q HN 0.581 nan 8.270 nan 0.000 0.452 50 S N 0.964 116.680 115.700 0.026 0.000 2.356 50 S HA -0.174 4.296 4.470 0.000 0.000 0.223 50 S C 1.706 176.326 174.600 0.034 0.000 1.032 50 S CA 1.328 59.557 58.200 0.049 0.000 1.005 50 S CB 0.088 63.370 63.200 0.136 0.000 0.867 50 S HN 0.389 nan 8.310 nan 0.000 0.449 51 E N 0.566 120.778 120.200 0.020 0.000 2.072 51 E HA -0.117 4.233 4.350 0.000 0.000 0.191 51 E C 2.054 178.657 176.600 0.005 0.000 0.985 51 E CA 1.260 57.667 56.400 0.011 0.000 0.801 51 E CB -0.271 29.427 29.700 -0.003 0.000 0.750 51 E HN 0.622 nan 8.360 nan 0.000 0.452 52 N N 0.536 119.233 118.700 -0.006 0.000 2.084 52 N HA -0.138 4.602 4.740 0.000 0.000 0.190 52 N C 1.919 177.430 175.510 0.002 0.000 1.030 52 N CA 0.820 53.866 53.050 -0.006 0.000 0.849 52 N CB -0.021 38.457 38.487 -0.015 0.000 1.012 52 N HN 0.060 nan 8.380 nan 0.000 0.423 53 I N 0.968 121.540 120.570 0.003 0.000 2.163 53 I HA -0.296 3.874 4.170 0.000 0.000 0.243 53 I C 1.919 178.042 176.117 0.010 0.000 1.085 53 I CA 1.160 62.463 61.300 0.005 0.000 1.347 53 I CB -0.255 37.747 38.000 0.003 0.000 1.044 53 I HN 0.186 nan 8.210 nan 0.000 0.408 54 L N 0.168 121.399 121.223 0.013 0.000 2.083 54 L HA -0.127 4.213 4.340 0.000 0.000 0.209 54 L C 2.637 179.519 176.870 0.021 0.000 1.083 54 L CA 1.480 56.331 54.840 0.018 0.000 0.752 54 L CB -1.122 40.950 42.059 0.021 0.000 0.899 54 L HN 0.319 nan 8.230 nan 0.000 0.433 55 G N -0.441 108.370 108.800 0.018 0.000 2.470 55 G HA2 -0.165 3.795 3.960 0.000 0.000 0.220 55 G HA3 -0.165 3.795 3.960 0.000 0.000 0.220 55 G C 1.448 176.357 174.900 0.015 0.000 1.121 55 G CA 0.676 45.787 45.100 0.018 0.000 0.766 55 G HN 0.503 nan 8.290 nan 0.000 0.553 56 G N 0.040 108.847 108.800 0.013 0.000 2.985 56 G HA2 0.178 4.138 3.960 0.000 0.000 0.209 56 G HA3 0.178 4.138 3.960 0.000 0.000 0.209 56 G C 1.377 176.286 174.900 0.015 0.000 1.165 56 G CA -0.273 44.834 45.100 0.012 0.000 0.776 56 G HN 0.404 nan 8.290 nan 0.000 0.541 57 L N 0.229 121.464 121.223 0.018 0.000 2.554 57 L HA 0.179 4.519 4.340 0.000 0.000 0.226 57 L C 1.930 178.815 176.870 0.024 0.000 1.137 57 L CA 0.537 55.390 54.840 0.022 0.000 0.863 57 L CB -0.098 41.977 42.059 0.027 0.000 0.985 57 L HN 0.341 nan 8.230 nan 0.000 0.451 58 G N 0.500 109.313 108.800 0.022 0.000 2.198 58 G HA2 -0.282 3.678 3.960 0.000 0.000 0.257 58 G HA3 -0.282 3.678 3.960 0.000 0.000 0.257 58 G C 0.637 175.553 174.900 0.026 0.000 1.042 58 G CA 0.191 45.304 45.100 0.021 0.000 0.791 58 G HN 0.364 nan 8.290 nan 0.000 0.502 59 L N -0.040 121.202 121.223 0.031 0.000 2.558 59 L HA 0.343 4.683 4.340 0.000 0.000 0.225 59 L C 2.143 179.034 176.870 0.036 0.000 1.128 59 L CA 0.538 55.401 54.840 0.038 0.000 0.868 59 L CB -0.100 41.987 42.059 0.048 0.000 1.006 59 L HN 0.955 nan 8.230 nan 0.000 0.454 60 G N 1.579 110.397 108.800 0.029 0.000 2.323 60 G HA2 -0.283 3.677 3.960 0.000 0.000 0.292 60 G HA3 -0.283 3.677 3.960 0.000 0.000 0.292 60 G C 0.155 175.074 174.900 0.031 0.000 1.040 60 G CA -0.141 44.974 45.100 0.026 0.000 0.942 60 G HN 0.244 nan 8.290 nan 0.000 0.506 61 L N -0.673 120.571 121.223 0.035 0.000 2.490 61 L HA 0.398 4.738 4.340 0.000 0.000 0.274 61 L C 1.884 178.776 176.870 0.037 0.000 1.201 61 L CA 1.061 55.926 54.840 0.042 0.000 0.869 61 L CB 0.538 42.624 42.059 0.045 0.000 1.123 61 L HN 1.071 nan 8.230 nan 0.000 0.484 62 G N 1.732 110.557 108.800 0.042 0.000 2.168 62 G HA2 -0.308 3.652 3.960 0.000 0.000 0.263 62 G HA3 -0.308 3.652 3.960 0.000 0.000 0.263 62 G C 0.383 175.298 174.900 0.024 0.000 0.977 62 G CA 0.457 45.579 45.100 0.036 0.000 0.659 62 G HN 0.765 nan 8.290 nan 0.000 0.533 63 S N 0.384 116.098 115.700 0.023 0.000 3.334 63 S HA 0.602 5.072 4.470 0.000 0.000 0.188 63 S C 1.005 175.616 174.600 0.018 0.000 1.404 63 S CA 0.348 58.558 58.200 0.016 0.000 1.040 63 S CB 0.707 63.915 63.200 0.013 0.000 1.352 63 S HN 1.760 nan 8.310 nan 0.000 0.501 64 G N 1.307 110.118 108.800 0.019 0.000 2.228 64 G HA2 0.183 4.143 3.960 0.000 0.000 0.242 64 G HA3 0.183 4.143 3.960 0.000 0.000 0.242 64 G C 0.187 175.096 174.900 0.016 0.000 0.987 64 G CA 0.422 45.534 45.100 0.020 0.000 0.893 64 G HN 0.759 nan 8.290 nan 0.000 0.418 65 D N -1.768 118.643 120.400 0.018 0.000 3.142 65 D HA -0.166 4.474 4.640 0.000 0.000 0.211 65 D C -0.296 176.016 176.300 0.020 0.000 1.061 65 D CA 0.948 54.958 54.000 0.016 0.000 0.923 65 D CB -1.456 39.351 40.800 0.012 0.000 1.074 65 D HN 0.704 nan 8.370 nan 0.000 0.443 66 C N -0.126 119.190 119.300 0.026 0.000 2.752 66 C HA 0.535 4.995 4.460 0.000 0.000 0.360 66 C C 1.768 176.782 174.990 0.041 0.000 1.081 66 C CA 0.126 59.164 59.018 0.033 0.000 1.272 66 C CB 0.930 28.692 27.740 0.036 0.000 1.754 66 C HN 0.353 nan 8.230 nan 0.000 0.483 67 T N 2.381 116.961 114.554 0.043 0.000 2.851 67 T HA 0.010 4.360 4.350 0.000 0.000 0.262 67 T C 0.733 175.474 174.700 0.069 0.000 1.043 67 T CA 0.755 62.884 62.100 0.047 0.000 1.140 67 T CB -0.071 68.821 68.868 0.040 0.000 0.872 67 T HN 0.588 nan 8.240 nan 0.000 0.446 68 V N 3.263 123.225 119.914 0.079 0.000 2.508 68 V HA 0.232 4.352 4.120 0.000 0.000 0.281 68 V C 0.141 176.297 176.094 0.104 0.000 1.041 68 V CA -0.434 61.932 62.300 0.109 0.000 1.016 68 V CB 0.617 32.505 31.823 0.108 0.000 0.984 68 V HN 0.217 nan 8.190 nan 0.000 0.478 69 K N 4.437 124.913 120.400 0.126 0.000 2.182 69 K HA 0.602 4.922 4.320 0.000 0.000 0.262 69 K C -0.781 175.891 176.600 0.120 0.000 0.957 69 K CA -0.729 55.629 56.287 0.118 0.000 0.842 69 K CB 2.672 35.251 32.500 0.131 0.000 1.099 69 K HN 0.558 nan 8.250 nan 0.000 0.438 70 I N 1.258 121.891 120.570 0.105 0.000 2.433 70 I HA 0.430 4.600 4.170 0.000 0.000 0.292 70 I C -1.105 175.079 176.117 0.112 0.000 1.001 70 I CA -0.424 60.936 61.300 0.099 0.000 1.119 70 I CB 1.668 39.716 38.000 0.080 0.000 1.289 70 I HN 0.689 nan 8.210 nan 0.000 0.438 71 A N 4.941 127.837 122.820 0.127 0.000 2.342 71 A HA 0.825 5.145 4.320 0.000 0.000 0.323 71 A C -0.359 177.302 177.584 0.128 0.000 1.125 71 A CA -0.389 51.739 52.037 0.152 0.000 0.785 71 A CB 1.354 20.508 19.000 0.256 0.000 1.221 71 A HN 0.700 nan 8.150 nan 0.000 0.463 72 T N 0.714 115.349 114.554 0.135 0.000 2.742 72 T HA 0.729 5.079 4.350 0.000 0.000 0.282 72 T C -1.258 173.467 174.700 0.042 0.000 1.025 72 T CA -0.577 61.568 62.100 0.075 0.000 1.020 72 T CB 1.011 69.938 68.868 0.099 0.000 1.317 72 T HN 0.676 nan 8.240 nan 0.000 0.538 73 K N 0.466 120.810 120.400 -0.093 0.000 2.523 73 K HA 0.723 5.043 4.320 0.000 0.000 0.257 73 K C -1.448 175.041 176.600 -0.185 0.000 0.932 73 K CA -0.998 55.107 56.287 -0.305 0.000 0.812 73 K CB 2.192 34.342 32.500 -0.583 0.000 1.326 73 K HN 0.638 nan 8.250 nan 0.000 0.433 74 A N 1.946 124.568 122.820 -0.330 0.000 2.312 74 A HA 0.619 4.939 4.320 0.000 0.000 0.326 74 A C -0.684 176.707 177.584 -0.322 0.000 1.172 74 A CA -0.619 51.264 52.037 -0.256 0.000 0.821 74 A CB 0.278 19.189 19.000 -0.148 0.000 1.166 74 A HN 0.919 nan 8.150 nan 0.000 0.493 75 N N 0.888 119.350 118.700 -0.397 0.000 2.321 75 N HA 0.702 5.442 4.740 0.000 0.000 0.290 75 N C -2.717 172.453 175.510 -0.567 0.000 1.212 75 N CA -1.646 51.005 53.050 -0.664 0.000 0.767 75 N CB 2.161 39.961 38.487 -1.145 0.000 1.494 75 N HN 0.146 nan 8.380 nan 0.000 0.479 76 P HA 0.161 nan 4.420 nan 0.000 0.261 76 P C -0.553 176.648 177.300 -0.165 0.000 1.268 76 P CA 0.059 62.943 63.100 -0.360 0.000 0.833 76 P CB 0.141 31.654 31.700 -0.311 0.000 1.231 77 W N 1.372 122.647 121.300 -0.043 0.000 2.049 77 W HA 0.148 4.808 4.660 -0.000 0.000 0.356 77 W C 1.176 177.695 176.519 0.000 0.000 1.323 77 W CA -0.241 57.093 57.345 -0.018 0.000 1.336 77 W CB -0.726 28.737 29.460 0.005 0.000 1.176 77 W HN 0.149 nan 8.180 nan 0.000 0.623 78 E N -0.364 119.984 120.200 0.248 0.000 2.440 78 E HA -0.224 4.126 4.350 0.000 0.000 0.246 78 E C 0.977 177.636 176.600 0.098 0.000 1.165 78 E CA 0.667 57.152 56.400 0.141 0.000 0.726 78 E CB -1.408 28.386 29.700 0.156 0.000 1.271 78 E HN 0.921 nan 8.360 nan 0.000 0.397 79 G N -0.387 108.463 108.800 0.083 0.000 2.176 79 G HA2 -0.395 3.565 3.960 0.000 0.000 0.253 79 G HA3 -0.395 3.565 3.960 0.000 0.000 0.253 79 G C 0.801 175.716 174.900 0.025 0.000 0.979 79 G CA 0.727 45.855 45.100 0.047 0.000 0.641 79 G HN 0.352 nan 8.290 nan 0.000 0.530 80 K N 0.637 121.047 120.400 0.018 0.000 2.116 80 K HA 0.266 4.586 4.320 0.000 0.000 0.203 80 K C 1.600 178.164 176.600 -0.060 0.000 1.052 80 K CA 1.054 57.324 56.287 -0.028 0.000 0.952 80 K CB -0.164 32.298 32.500 -0.063 0.000 0.729 80 K HN 1.640 nan 8.250 nan 0.000 0.446 81 S N -0.499 115.159 115.700 -0.070 0.000 3.799 81 S HA -0.214 4.256 4.470 0.000 0.000 0.726 81 S C 0.102 174.626 174.600 -0.128 0.000 1.480 81 S CA 0.050 58.198 58.200 -0.087 0.000 1.488 81 S CB -0.920 62.249 63.200 -0.052 0.000 0.408 81 S HN 0.231 nan 8.310 nan 0.000 0.868 82 L N 0.472 121.622 121.223 -0.122 0.000 2.928 82 L HA 0.258 4.598 4.340 0.000 0.000 0.246 82 L C 0.911 177.730 176.870 -0.084 0.000 1.239 82 L CA -0.582 54.185 54.840 -0.121 0.000 1.035 82 L CB -0.177 41.803 42.059 -0.131 0.000 1.360 82 L HN 0.459 nan 8.230 nan 0.000 0.529 83 K N 0.852 121.210 120.400 -0.070 0.000 2.380 83 K HA 0.073 4.393 4.320 0.000 0.000 0.267 83 K C -1.399 175.167 176.600 -0.056 0.000 0.990 83 K CA -1.273 54.982 56.287 -0.054 0.000 0.946 83 K CB 0.612 33.089 32.500 -0.040 0.000 0.937 83 K HN -0.207 nan 8.250 nan 0.000 0.491 84 P HA -0.213 nan 4.420 nan 0.000 0.217 84 P C 0.514 177.787 177.300 -0.046 0.000 1.162 84 P CA 1.524 64.594 63.100 -0.050 0.000 0.901 84 P CB 0.212 31.883 31.700 -0.047 0.000 0.793 85 D N -1.454 118.921 120.400 -0.041 0.000 2.178 85 D HA -0.117 4.523 4.640 0.000 0.000 0.201 85 D C 2.123 178.393 176.300 -0.050 0.000 0.980 85 D CA 1.268 55.245 54.000 -0.039 0.000 0.842 85 D CB -0.803 39.980 40.800 -0.028 0.000 0.948 85 D HN 0.131 nan 8.370 nan 0.000 0.472 86 S N 0.213 115.876 115.700 -0.061 0.000 2.357 86 S HA -0.100 4.370 4.470 0.000 0.000 0.221 86 S C 2.195 176.725 174.600 -0.118 0.000 1.031 86 S CA 1.008 59.153 58.200 -0.091 0.000 0.982 86 S CB -0.280 62.861 63.200 -0.098 0.000 0.853 86 S HN 0.397 nan 8.310 nan 0.000 0.458 87 I N 0.271 120.792 120.570 -0.082 0.000 2.226 87 I HA -0.110 4.060 4.170 0.000 0.000 0.245 87 I C 2.550 178.644 176.117 -0.039 0.000 1.100 87 I CA 1.757 63.041 61.300 -0.027 0.000 1.374 87 I CB -0.623 37.408 38.000 0.052 0.000 1.057 87 I HN 0.227 nan 8.210 nan 0.000 0.413 88 R N 1.331 121.795 120.500 -0.060 0.000 2.083 88 R HA -0.205 4.135 4.340 0.000 0.000 0.237 88 R C 2.565 178.823 176.300 -0.071 0.000 1.137 88 R CA 2.114 58.168 56.100 -0.077 0.000 0.951 88 R CB -0.450 29.814 30.300 -0.059 0.000 0.851 88 R HN 0.497 nan 8.270 nan 0.000 0.434 89 S N -0.016 115.647 115.700 -0.061 0.000 2.359 89 S HA -0.199 4.271 4.470 0.000 0.000 0.224 89 S C 1.924 176.504 174.600 -0.033 0.000 1.035 89 S CA 1.583 59.761 58.200 -0.037 0.000 1.018 89 S CB -0.122 63.059 63.200 -0.032 0.000 0.876 89 S HN 0.508 nan 8.310 nan 0.000 0.448 90 Q N -0.107 119.600 119.800 -0.154 0.000 2.050 90 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 90 Q C 2.257 178.263 176.000 0.010 0.000 0.980 90 Q CA 1.509 57.138 55.803 -0.291 0.000 0.840 90 Q CB -0.371 27.962 28.738 -0.676 0.000 0.898 90 Q HN 0.492 nan 8.270 nan 0.000 0.424 91 L N 1.323 122.522 121.223 -0.040 0.000 2.056 91 L HA -0.151 4.189 4.340 0.000 0.000 0.207 91 L C 1.854 178.700 176.870 -0.040 0.000 1.078 91 L CA 1.832 56.615 54.840 -0.096 0.000 0.749 91 L CB -0.394 41.386 42.059 -0.465 0.000 0.901 91 L HN 0.132 nan 8.230 nan 0.000 0.433 92 E N -1.096 119.082 120.200 -0.037 0.000 2.110 92 E HA -0.202 4.148 4.350 0.000 0.000 0.193 92 E C 1.907 178.530 176.600 0.039 0.000 0.988 92 E CA 1.776 58.170 56.400 -0.010 0.000 0.804 92 E CB -0.174 29.517 29.700 -0.015 0.000 0.745 92 E HN 0.556 nan 8.360 nan 0.000 0.458 93 T N 0.403 115.015 114.554 0.097 0.000 2.746 93 T HA -0.115 4.235 4.350 0.000 0.000 0.267 93 T C 2.120 176.893 174.700 0.123 0.000 1.039 93 T CA 1.288 63.472 62.100 0.140 0.000 1.142 93 T CB -0.151 68.891 68.868 0.290 0.000 0.866 93 T HN 0.054 nan 8.240 nan 0.000 0.444 94 S N 1.563 117.363 115.700 0.167 0.000 2.368 94 S HA 0.014 4.484 4.470 0.000 0.000 0.225 94 S C 2.065 176.704 174.600 0.065 0.000 1.030 94 S CA 0.877 59.152 58.200 0.125 0.000 0.999 94 S CB -0.541 62.757 63.200 0.163 0.000 0.844 94 S HN 0.355 nan 8.310 nan 0.000 0.459 95 L N 1.339 122.589 121.223 0.045 0.000 2.042 95 L HA -0.185 4.155 4.340 0.000 0.000 0.210 95 L C 2.623 179.506 176.870 0.021 0.000 1.076 95 L CA 1.455 56.310 54.840 0.024 0.000 0.749 95 L CB -0.491 41.569 42.059 0.002 0.000 0.893 95 L HN 0.301 nan 8.230 nan 0.000 0.432 96 K N 0.443 120.857 120.400 0.022 0.000 2.002 96 K HA -0.186 4.134 4.320 0.000 0.000 0.209 96 K C 2.315 178.924 176.600 0.014 0.000 1.048 96 K CA 1.398 57.694 56.287 0.016 0.000 0.930 96 K CB 0.013 32.523 32.500 0.017 0.000 0.714 96 K HN 0.176 nan 8.250 nan 0.000 0.438 97 R N 0.373 120.883 120.500 0.016 0.000 2.096 97 R HA -0.068 4.272 4.340 0.000 0.000 0.235 97 R C 2.289 178.596 176.300 0.012 0.000 1.127 97 R CA 1.275 57.379 56.100 0.006 0.000 0.968 97 R CB -0.261 30.036 30.300 -0.006 0.000 0.861 97 R HN 0.223 nan 8.270 nan 0.000 0.440 98 L N 0.915 122.151 121.223 0.021 0.000 2.465 98 L HA -0.055 4.285 4.340 0.000 0.000 0.224 98 L C 0.253 177.136 176.870 0.022 0.000 1.145 98 L CA 0.450 55.305 54.840 0.025 0.000 0.834 98 L CB -0.262 41.819 42.059 0.036 0.000 0.944 98 L HN 0.279 nan 8.230 nan 0.000 0.451 99 Q N -0.305 119.505 119.800 0.017 0.000 2.463 99 Q HA -0.225 4.115 4.340 0.000 0.000 0.299 99 Q C -0.361 175.648 176.000 0.015 0.000 1.353 99 Q CA 0.635 56.446 55.803 0.014 0.000 0.828 99 Q CB -2.278 26.468 28.738 0.013 0.000 1.157 99 Q HN 0.683 nan 8.270 nan 0.000 0.436 100 C N -3.753 115.556 119.300 0.016 0.000 2.994 100 C HA 0.718 5.178 4.460 0.000 0.000 0.305 100 C C -1.794 173.201 174.990 0.009 0.000 1.251 100 C CA -1.402 57.625 59.018 0.016 0.000 1.478 100 C CB 1.915 29.671 27.740 0.026 0.000 1.922 100 C HN 0.160 nan 8.230 nan 0.000 0.472 101 P HA 0.118 nan 4.420 nan 0.000 0.235 101 P C 0.044 177.337 177.300 -0.011 0.000 1.177 101 P CA 0.842 63.938 63.100 -0.008 0.000 0.785 101 P CB 0.353 32.046 31.700 -0.012 0.000 0.885 102 R N 0.231 120.735 120.500 0.006 0.000 2.579 102 R HA 0.384 4.724 4.340 0.000 0.000 0.260 102 R C -1.370 174.961 176.300 0.052 0.000 1.103 102 R CA -0.659 55.451 56.100 0.017 0.000 0.942 102 R CB 1.983 32.284 30.300 0.002 0.000 1.251 102 R HN -0.176 nan 8.270 nan 0.000 0.450 103 V N 0.835 120.801 119.914 0.087 0.000 2.743 103 V HA 0.375 4.495 4.120 0.000 0.000 0.301 103 V C 0.620 176.800 176.094 0.143 0.000 1.057 103 V CA -0.288 62.080 62.300 0.113 0.000 1.006 103 V CB 1.757 33.658 31.823 0.130 0.000 1.024 103 V HN 0.842 nan 8.190 nan 0.000 0.473 104 D N 1.245 121.716 120.400 0.119 0.000 2.224 104 D HA 0.075 4.715 4.640 0.000 0.000 0.205 104 D C 0.158 176.527 176.300 0.114 0.000 0.965 104 D CA 1.369 55.438 54.000 0.114 0.000 0.852 104 D CB 0.495 41.354 40.800 0.099 0.000 0.947 104 D HN 0.422 nan 8.370 nan 0.000 0.494 105 L N -0.009 121.266 121.223 0.086 0.000 2.505 105 L HA 0.383 4.723 4.340 0.000 0.000 0.266 105 L C -1.986 174.850 176.870 -0.057 0.000 0.954 105 L CA -0.892 53.917 54.840 -0.051 0.000 0.852 105 L CB 2.158 44.126 42.059 -0.152 0.000 1.282 105 L HN -0.241 nan 8.230 nan 0.000 0.403 106 F N 5.231 124.920 119.950 -0.435 0.000 2.460 106 F HA 0.628 5.155 4.527 0.000 0.000 0.341 106 F C -1.542 173.922 175.800 -0.560 0.000 1.130 106 F CA -0.546 57.149 58.000 -0.509 0.000 0.962 106 F CB 1.002 39.503 39.000 -0.832 0.000 1.171 106 F HN 0.436 nan 8.300 nan 0.000 0.436 107 Y N 5.322 125.100 120.300 -0.869 0.000 2.387 107 Y HA 0.516 5.066 4.550 -0.000 0.000 0.330 107 Y C -0.159 175.159 175.900 -0.969 0.000 1.133 107 Y CA -1.081 56.549 58.100 -0.784 0.000 1.152 107 Y CB 1.350 39.486 38.460 -0.541 0.000 1.215 107 Y HN 0.360 nan 8.280 nan 0.000 0.466 108 L N 3.044 123.978 121.223 -0.482 0.000 2.325 108 L HA 0.135 4.475 4.340 0.000 0.000 0.284 108 L C 1.188 177.980 176.870 -0.131 0.000 1.089 108 L CA 0.086 54.739 54.840 -0.310 0.000 0.836 108 L CB 0.266 42.215 42.059 -0.182 0.000 1.184 108 L HN 0.864 nan 8.230 nan 0.000 0.444 109 H N 3.157 122.026 119.070 -0.334 0.000 2.389 109 H HA 0.157 4.713 4.556 -0.000 0.000 0.299 109 H C 0.546 175.715 175.328 -0.265 0.000 1.081 109 H CA 0.707 56.538 56.048 -0.361 0.000 1.345 109 H CB 0.499 29.954 29.762 -0.511 0.000 1.393 109 H HN 0.755 nan 8.280 nan 0.000 0.520 110 A N -0.320 122.408 122.820 -0.154 0.000 2.599 110 A HA 0.381 4.701 4.320 0.000 0.000 0.294 110 A C -2.790 174.544 177.584 -0.418 0.000 1.055 110 A CA -1.367 50.545 52.037 -0.208 0.000 0.683 110 A CB 0.848 19.814 19.000 -0.056 0.000 1.278 110 A HN -0.018 nan 8.150 nan 0.000 0.412 111 P HA 0.239 nan 4.420 nan 0.000 0.266 111 P C -1.035 175.918 177.300 -0.579 0.000 1.195 111 P CA 0.468 63.025 63.100 -0.905 0.000 0.768 111 P CB 0.490 31.439 31.700 -1.252 0.000 0.838 112 D N 1.251 121.391 120.400 -0.434 0.000 2.454 112 D HA 0.075 4.715 4.640 0.000 0.000 0.225 112 D C 0.660 176.810 176.300 -0.250 0.000 1.081 112 D CA -0.273 53.565 54.000 -0.269 0.000 0.864 112 D CB 0.038 40.742 40.800 -0.162 0.000 1.040 112 D HN 0.351 nan 8.370 nan 0.000 0.517 113 H N 1.666 120.719 119.070 -0.029 0.000 2.559 113 H HA 0.042 4.598 4.556 0.000 0.000 0.273 113 H C 1.074 176.411 175.328 0.016 0.000 1.000 113 H CA 0.363 56.411 56.048 0.000 0.000 1.195 113 H CB 0.476 30.247 29.762 0.014 0.000 1.368 113 H HN 0.266 nan 8.280 nan 0.000 0.592 114 S N -0.051 115.698 115.700 0.082 0.000 2.524 114 S HA 0.024 4.494 4.470 0.000 0.000 0.216 114 S C 0.722 175.343 174.600 0.034 0.000 0.987 114 S CA 0.220 58.454 58.200 0.057 0.000 0.909 114 S CB 0.422 63.645 63.200 0.039 0.000 0.781 114 S HN 0.217 nan 8.310 nan 0.000 0.521 115 T N 4.030 118.592 114.554 0.014 0.000 2.791 115 T HA 0.374 4.724 4.350 0.000 0.000 0.288 115 T C -2.852 171.857 174.700 0.016 0.000 0.999 115 T CA -1.488 60.614 62.100 0.003 0.000 0.952 115 T CB 1.540 70.393 68.868 -0.025 0.000 0.938 115 T HN -0.107 nan 8.240 nan 0.000 0.444 116 P HA 0.012 nan 4.420 nan 0.000 0.260 116 P C 1.088 178.407 177.300 0.032 0.000 1.172 116 P CA 0.018 63.146 63.100 0.048 0.000 0.760 116 P CB 0.576 32.308 31.700 0.053 0.000 0.773 117 V N 3.666 123.609 119.914 0.049 0.000 2.594 117 V HA -0.232 3.888 4.120 0.000 0.000 0.253 117 V C 1.877 177.974 176.094 0.005 0.000 1.069 117 V CA 1.937 64.254 62.300 0.028 0.000 1.082 117 V CB -0.729 31.128 31.823 0.057 0.000 0.680 117 V HN 0.578 nan 8.190 nan 0.000 0.469 118 E N -0.483 119.755 120.200 0.064 0.000 2.153 118 E HA -0.232 4.118 4.350 0.000 0.000 0.194 118 E C 2.139 178.680 176.600 -0.097 0.000 0.988 118 E CA 1.450 57.911 56.400 0.101 0.000 0.811 118 E CB -0.066 29.804 29.700 0.283 0.000 0.746 118 E HN 0.705 nan 8.360 nan 0.000 0.466 119 E N 0.065 120.234 120.200 -0.052 0.000 2.031 119 E HA -0.160 4.190 4.350 0.000 0.000 0.193 119 E C 2.161 178.666 176.600 -0.157 0.000 0.994 119 E CA 1.566 57.915 56.400 -0.084 0.000 0.800 119 E CB -0.101 29.578 29.700 -0.034 0.000 0.752 119 E HN 0.173 nan 8.360 nan 0.000 0.447 120 T N 1.784 116.258 114.554 -0.134 0.000 2.684 120 T HA -0.141 4.209 4.350 0.000 0.000 0.267 120 T C 2.013 176.581 174.700 -0.219 0.000 1.036 120 T CA 0.977 62.994 62.100 -0.139 0.000 1.148 120 T CB -0.249 68.558 68.868 -0.102 0.000 0.863 120 T HN 0.069 nan 8.240 nan 0.000 0.436 121 L N 0.383 121.417 121.223 -0.316 0.000 2.093 121 L HA -0.082 4.258 4.340 0.000 0.000 0.208 121 L C 2.992 179.356 176.870 -0.843 0.000 1.085 121 L CA 0.719 55.288 54.840 -0.451 0.000 0.755 121 L CB -0.699 41.147 42.059 -0.355 0.000 0.904 121 L HN 0.424 nan 8.230 nan 0.000 0.435 122 C N 0.248 118.842 119.300 -1.176 0.000 2.413 122 C HA -0.195 4.265 4.460 0.000 0.000 0.276 122 C C 3.141 177.871 174.990 -0.434 0.000 1.236 122 C CA 0.993 59.343 59.018 -1.114 0.000 1.735 122 C CB -0.715 26.660 27.740 -0.608 0.000 2.031 122 C HN 0.577 nan 8.230 nan 0.000 0.474 123 A N -0.886 121.771 122.820 -0.271 0.000 1.902 123 A HA -0.169 4.151 4.320 0.000 0.000 0.217 123 A C 2.274 179.830 177.584 -0.047 0.000 1.181 123 A CA 2.115 54.078 52.037 -0.123 0.000 0.623 123 A CB -1.338 17.607 19.000 -0.092 0.000 0.818 123 A HN 0.755 nan 8.150 nan 0.000 0.443 124 C N -1.682 117.605 119.300 -0.022 0.000 2.413 124 C HA -0.123 4.337 4.460 0.000 0.000 0.276 124 C C 2.630 177.762 174.990 0.237 0.000 1.248 124 C CA 1.379 60.508 59.018 0.185 0.000 1.742 124 C CB -1.510 26.319 27.740 0.148 0.000 2.017 124 C HN 0.820 nan 8.230 nan 0.000 0.481 125 H N 0.769 119.817 119.070 -0.037 0.000 2.321 125 H HA -0.159 4.397 4.556 0.000 0.000 0.300 125 H C 2.206 177.546 175.328 0.019 0.000 1.087 125 H CA 2.413 58.473 56.048 0.020 0.000 1.319 125 H CB -0.412 29.327 29.762 -0.039 0.000 1.379 125 H HN 0.437 nan 8.280 nan 0.000 0.501 126 Q N 0.373 120.108 119.800 -0.108 0.000 2.061 126 Q HA -0.098 4.242 4.340 0.000 0.000 0.204 126 Q C 2.363 178.257 176.000 -0.176 0.000 0.984 126 Q CA 1.958 57.671 55.803 -0.151 0.000 0.846 126 Q CB -0.547 28.148 28.738 -0.072 0.000 0.902 126 Q HN 0.624 nan 8.270 nan 0.000 0.421 127 L N -0.581 120.581 121.223 -0.102 0.000 2.046 127 L HA -0.191 4.149 4.340 0.000 0.000 0.208 127 L C 2.505 179.189 176.870 -0.310 0.000 1.077 127 L CA 1.537 56.306 54.840 -0.118 0.000 0.747 127 L CB -0.649 41.423 42.059 0.023 0.000 0.896 127 L HN 0.430 nan 8.230 nan 0.000 0.432 128 H N -0.164 118.537 119.070 -0.616 0.000 2.319 128 H HA -0.181 4.375 4.556 0.000 0.000 0.299 128 H C 2.282 177.293 175.328 -0.527 0.000 1.092 128 H CA 1.624 57.110 56.048 -0.937 0.000 1.302 128 H CB 0.090 29.298 29.762 -0.923 0.000 1.373 128 H HN 0.175 nan 8.280 nan 0.000 0.497 129 Q N 0.549 119.998 119.800 -0.585 0.000 2.226 129 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 129 Q C 1.887 177.670 176.000 -0.362 0.000 0.975 129 Q CA 1.532 57.034 55.803 -0.502 0.000 0.866 129 Q CB -0.100 28.399 28.738 -0.399 0.000 0.915 129 Q HN 0.744 nan 8.270 nan 0.000 0.440 130 E N -0.774 119.242 120.200 -0.306 0.000 2.482 130 E HA 0.074 4.424 4.350 0.000 0.000 0.196 130 E C 0.720 177.184 176.600 -0.226 0.000 1.047 130 E CA 0.382 56.651 56.400 -0.219 0.000 0.869 130 E CB 0.131 29.731 29.700 -0.167 0.000 0.836 130 E HN 0.482 nan 8.360 nan 0.000 0.520 131 G N 1.811 110.422 108.800 -0.316 0.000 2.132 131 G HA2 -0.319 3.641 3.960 0.000 0.000 0.234 131 G HA3 -0.319 3.641 3.960 0.000 0.000 0.234 131 G C 0.744 175.526 174.900 -0.197 0.000 0.989 131 G CA 0.448 45.386 45.100 -0.270 0.000 0.676 131 G HN 0.228 nan 8.290 nan 0.000 0.522 132 K N -0.959 119.312 120.400 -0.215 0.000 2.365 132 K HA 0.346 4.666 4.320 0.000 0.000 0.197 132 K C 0.656 177.256 176.600 0.000 0.000 1.042 132 K CA 1.110 57.331 56.287 -0.111 0.000 0.987 132 K CB 0.158 32.591 32.500 -0.111 0.000 0.779 132 K HN 0.798 nan 8.250 nan 0.000 0.484 133 F N -4.355 115.561 119.950 -0.057 0.000 2.654 133 F HA 0.289 4.816 4.527 -0.000 0.000 0.308 133 F C 0.361 176.235 175.800 0.124 0.000 1.108 133 F CA -1.290 56.715 58.000 0.007 0.000 0.957 133 F CB 0.740 39.734 39.000 -0.010 0.000 1.309 133 F HN -0.418 nan 8.300 nan 0.000 0.446 134 V N 0.108 120.185 119.914 0.273 0.000 2.326 134 V HA 0.108 4.228 4.120 0.000 0.000 0.238 134 V C 0.480 176.690 176.094 0.194 0.000 1.038 134 V CA 1.055 63.467 62.300 0.187 0.000 1.032 134 V CB -0.366 31.534 31.823 0.129 0.000 0.675 134 V HN 0.784 nan 8.190 nan 0.000 0.467 135 E N -0.064 120.292 120.200 0.260 0.000 2.207 135 E HA 0.490 4.840 4.350 0.000 0.000 0.270 135 E C -1.365 175.330 176.600 0.158 0.000 0.927 135 E CA -0.826 55.658 56.400 0.141 0.000 0.799 135 E CB 2.442 32.139 29.700 -0.005 0.000 1.172 135 E HN 0.117 nan 8.360 nan 0.000 0.404 136 L N 1.604 122.857 121.223 0.050 0.000 2.312 136 L HA 0.575 4.915 4.340 0.000 0.000 0.281 136 L C -0.119 176.535 176.870 -0.360 0.000 1.070 136 L CA 0.275 54.996 54.840 -0.199 0.000 0.805 136 L CB 1.190 43.225 42.059 -0.039 0.000 1.174 136 L HN 0.577 nan 8.230 nan 0.000 0.434 137 G N 4.878 113.339 108.800 -0.565 0.000 2.569 137 G HA2 0.683 4.643 3.960 0.000 0.000 0.300 137 G HA3 0.683 4.643 3.960 0.000 0.000 0.300 137 G C -1.693 172.995 174.900 -0.353 0.000 1.269 137 G CA -0.727 44.005 45.100 -0.612 0.000 0.959 137 G HN 0.633 nan 8.290 nan 0.000 0.478 138 L N 0.138 121.243 121.223 -0.197 0.000 2.354 138 L HA 0.777 5.117 4.340 0.000 0.000 0.264 138 L C -0.141 176.532 176.870 -0.327 0.000 1.008 138 L CA -0.944 53.751 54.840 -0.243 0.000 0.819 138 L CB 2.443 44.305 42.059 -0.328 0.000 1.339 138 L HN 0.557 nan 8.230 nan 0.000 0.420 139 S N 1.147 116.715 115.700 -0.220 0.000 2.548 139 S HA 0.427 4.897 4.470 0.000 0.000 0.276 139 S C -0.322 174.293 174.600 0.025 0.000 1.129 139 S CA -0.496 57.503 58.200 -0.335 0.000 0.931 139 S CB 0.859 63.888 63.200 -0.285 0.000 1.068 139 S HN 0.780 nan 8.310 nan 0.000 0.480 140 N N 1.170 119.954 118.700 0.140 0.000 2.782 140 N HA -0.165 4.575 4.740 0.000 0.000 0.251 140 N C -1.297 174.367 175.510 0.256 0.000 1.101 140 N CA 1.018 54.258 53.050 0.317 0.000 0.764 140 N CB -1.661 36.958 38.487 0.220 0.000 1.122 140 N HN 0.597 nan 8.380 nan 0.000 0.561 141 Y N 0.669 121.173 120.300 0.339 0.000 2.320 141 Y HA 0.574 5.124 4.550 -0.000 0.000 0.324 141 Y C 1.094 177.218 175.900 0.373 0.000 1.190 141 Y CA -0.313 57.940 58.100 0.256 0.000 1.215 141 Y CB 0.978 39.530 38.460 0.154 0.000 1.221 141 Y HN 0.163 nan 8.280 nan 0.000 0.486 142 A N 1.248 124.148 122.820 0.133 0.000 2.386 142 A HA 0.257 4.577 4.320 0.000 0.000 0.248 142 A C 1.459 179.068 177.584 0.042 0.000 1.082 142 A CA 0.186 52.182 52.037 -0.069 0.000 0.789 142 A CB -0.043 18.568 19.000 -0.647 0.000 1.025 142 A HN 1.001 nan 8.150 nan 0.000 0.490 143 S N 1.816 117.661 115.700 0.242 0.000 2.381 143 S HA -0.253 4.217 4.470 0.000 0.000 0.230 143 S C 1.734 176.428 174.600 0.156 0.000 1.052 143 S CA 2.092 60.397 58.200 0.176 0.000 1.068 143 S CB -0.922 62.398 63.200 0.199 0.000 0.918 143 S HN 1.099 nan 8.310 nan 0.000 0.448 144 W N 1.830 123.176 121.300 0.078 0.000 2.402 144 W HA 0.062 4.722 4.660 0.000 0.000 0.286 144 W C 1.472 178.036 176.519 0.075 0.000 1.221 144 W CA 0.915 58.296 57.345 0.060 0.000 1.257 144 W CB -0.682 28.786 29.460 0.014 0.000 1.120 144 W HN 0.418 nan 8.180 nan 0.000 0.551 145 E N 1.188 121.051 120.200 -0.562 0.000 2.107 145 E HA -0.130 4.220 4.350 0.000 0.000 0.191 145 E C 2.437 178.956 176.600 -0.135 0.000 0.982 145 E CA 1.369 57.485 56.400 -0.473 0.000 0.809 145 E CB -0.247 29.127 29.700 -0.543 0.000 0.756 145 E HN 0.077 nan 8.360 nan 0.000 0.459 146 V N 1.785 121.660 119.914 -0.065 0.000 2.287 146 V HA -0.305 3.815 4.120 0.000 0.000 0.248 146 V C 2.414 178.372 176.094 -0.226 0.000 1.053 146 V CA 1.993 64.239 62.300 -0.089 0.000 1.027 146 V CB -0.820 31.015 31.823 0.020 0.000 0.646 146 V HN 0.309 nan 8.190 nan 0.000 0.447 147 A N -0.431 122.307 122.820 -0.136 0.000 1.902 147 A HA -0.278 4.042 4.320 0.000 0.000 0.217 147 A C 2.299 179.796 177.584 -0.146 0.000 1.181 147 A CA 2.000 53.904 52.037 -0.222 0.000 0.623 147 A CB -0.553 18.582 19.000 0.225 0.000 0.818 147 A HN 0.635 nan 8.150 nan 0.000 0.443 148 E N -0.175 120.034 120.200 0.015 0.000 2.038 148 E HA -0.212 4.138 4.350 0.000 0.000 0.195 148 E C 1.895 178.478 176.600 -0.027 0.000 1.000 148 E CA 1.556 57.986 56.400 0.050 0.000 0.803 148 E CB -0.259 29.520 29.700 0.131 0.000 0.750 148 E HN 0.650 nan 8.360 nan 0.000 0.448 149 I N 0.476 120.995 120.570 -0.086 0.000 2.127 149 I HA -0.373 3.797 4.170 0.000 0.000 0.241 149 I C 2.638 178.684 176.117 -0.118 0.000 1.075 149 I CA 1.038 62.282 61.300 -0.092 0.000 1.334 149 I CB -0.255 37.638 38.000 -0.180 0.000 1.040 149 I HN 0.373 nan 8.210 nan 0.000 0.405 150 C N 0.143 119.275 119.300 -0.280 0.000 2.429 150 C HA -0.148 4.312 4.460 0.000 0.000 0.277 150 C C 2.995 177.887 174.990 -0.164 0.000 1.262 150 C CA 1.560 60.391 59.018 -0.312 0.000 1.733 150 C CB -1.151 26.128 27.740 -0.768 0.000 2.010 150 C HN 0.533 nan 8.230 nan 0.000 0.483 151 T N 1.343 115.811 114.554 -0.144 0.000 2.777 151 T HA -0.086 4.264 4.350 0.000 0.000 0.266 151 T C 1.745 176.441 174.700 -0.007 0.000 1.040 151 T CA 1.084 63.193 62.100 0.016 0.000 1.141 151 T CB -0.263 68.664 68.868 0.098 0.000 0.868 151 T HN 0.455 nan 8.240 nan 0.000 0.444 152 L N 0.438 121.660 121.223 -0.002 0.000 2.017 152 L HA -0.126 4.214 4.340 0.000 0.000 0.208 152 L C 2.928 179.750 176.870 -0.080 0.000 1.073 152 L CA 1.006 55.842 54.840 -0.007 0.000 0.745 152 L CB -0.676 41.450 42.059 0.111 0.000 0.894 152 L HN 0.383 nan 8.230 nan 0.000 0.432 153 C N -0.270 119.059 119.300 0.048 0.000 2.413 153 C HA -0.222 4.238 4.460 0.000 0.000 0.276 153 C C 2.895 177.821 174.990 -0.107 0.000 1.236 153 C CA 1.048 60.113 59.018 0.077 0.000 1.735 153 C CB -0.697 27.119 27.740 0.127 0.000 2.031 153 C HN 0.437 nan 8.230 nan 0.000 0.474 154 K N 1.187 121.546 120.400 -0.067 0.000 2.057 154 K HA -0.161 4.159 4.320 0.000 0.000 0.207 154 K C 2.186 178.706 176.600 -0.133 0.000 1.049 154 K CA 1.958 58.204 56.287 -0.069 0.000 0.931 154 K CB -0.148 32.351 32.500 -0.003 0.000 0.714 154 K HN 0.649 nan 8.250 nan 0.000 0.440 155 S N 0.365 115.970 115.700 -0.157 0.000 2.423 155 S HA -0.047 4.423 4.470 0.000 0.000 0.231 155 S C 1.353 175.757 174.600 -0.326 0.000 1.014 155 S CA 0.883 58.969 58.200 -0.190 0.000 0.965 155 S CB -0.156 62.958 63.200 -0.145 0.000 0.785 155 S HN 0.309 nan 8.310 nan 0.000 0.495 156 N N 1.172 119.533 118.700 -0.566 0.000 2.280 156 N HA 0.174 4.914 4.740 0.000 0.000 0.192 156 N C 1.017 175.996 175.510 -0.885 0.000 1.109 156 N CA 0.632 53.116 53.050 -0.943 0.000 0.855 156 N CB 0.470 37.796 38.487 -1.935 0.000 0.974 156 N HN 0.642 nan 8.380 nan 0.000 0.482 157 G N 1.018 109.506 108.800 -0.520 0.000 2.249 157 G HA2 -0.223 3.737 3.960 0.000 0.000 0.273 157 G HA3 -0.223 3.737 3.960 0.000 0.000 0.273 157 G C -0.380 174.281 174.900 -0.399 0.000 1.036 157 G CA -0.025 44.871 45.100 -0.341 0.000 0.824 157 G HN 0.250 nan 8.290 nan 0.000 0.504 158 W N -0.647 120.430 121.300 -0.371 0.000 2.375 158 W HA 0.653 5.313 4.660 0.000 0.000 0.336 158 W C 0.983 177.372 176.519 -0.217 0.000 1.160 158 W CA -2.579 54.438 57.345 -0.547 0.000 1.266 158 W CB 0.356 29.672 29.460 -0.240 0.000 1.195 158 W HN 0.191 nan 8.180 nan 0.000 0.599 159 I N 3.812 124.533 120.570 0.252 0.000 2.752 159 I HA -0.108 4.062 4.170 0.000 0.000 0.289 159 I C 0.058 176.241 176.117 0.110 0.000 1.197 159 I CA 0.003 61.405 61.300 0.170 0.000 1.432 159 I CB 0.329 38.376 38.000 0.079 0.000 1.359 159 I HN -0.006 nan 8.210 nan 0.000 0.571 160 L N 9.380 130.630 121.223 0.046 0.000 2.395 160 L HA 0.406 4.747 4.340 0.000 0.000 0.269 160 L C -2.008 174.849 176.870 -0.021 0.000 1.133 160 L CA -1.521 53.328 54.840 0.015 0.000 0.812 160 L CB 0.508 42.572 42.059 0.008 0.000 1.125 160 L HN 0.490 nan 8.230 nan 0.000 0.452 161 P HA 0.089 nan 4.420 nan 0.000 0.271 161 P C 0.244 177.502 177.300 -0.070 0.000 1.216 161 P CA -0.046 62.994 63.100 -0.100 0.000 0.771 161 P CB 0.547 32.163 31.700 -0.141 0.000 0.864 162 T N -1.226 113.271 114.554 -0.094 0.000 3.044 162 T HA 0.277 4.627 4.350 0.000 0.000 0.260 162 T C 0.391 175.032 174.700 -0.099 0.000 1.019 162 T CA -0.116 61.945 62.100 -0.065 0.000 0.921 162 T CB 0.026 68.862 68.868 -0.055 0.000 1.053 162 T HN 0.178 nan 8.240 nan 0.000 0.533 163 V N 1.246 121.054 119.914 -0.177 0.000 2.760 163 V HA 0.572 4.692 4.120 0.000 0.000 0.309 163 V C -1.679 174.356 176.094 -0.098 0.000 1.077 163 V CA -1.393 60.761 62.300 -0.243 0.000 0.910 163 V CB 2.125 33.623 31.823 -0.541 0.000 1.008 163 V HN 0.388 nan 8.190 nan 0.000 0.424 164 Y N 3.036 123.278 120.300 -0.098 0.000 2.364 164 Y HA 0.588 5.138 4.550 0.000 0.000 0.340 164 Y C -0.067 175.765 175.900 -0.114 0.000 0.975 164 Y CA -0.367 57.733 58.100 -0.000 0.000 1.089 164 Y CB 1.909 40.433 38.460 0.106 0.000 1.192 164 Y HN 0.704 nan 8.280 nan 0.000 0.454 165 Q N 4.469 124.105 119.800 -0.274 0.000 2.348 165 Q HA 0.667 5.007 4.340 0.000 0.000 0.265 165 Q C -1.170 174.739 176.000 -0.151 0.000 0.998 165 Q CA -0.714 54.948 55.803 -0.236 0.000 0.831 165 Q CB 1.263 29.817 28.738 -0.308 0.000 1.251 165 Q HN 0.980 nan 8.270 nan 0.000 0.456 166 G N 3.094 111.734 108.800 -0.266 0.000 2.619 166 G HA2 0.397 4.357 3.960 0.000 0.000 0.296 166 G HA3 0.397 4.357 3.960 0.000 0.000 0.296 166 G C -1.234 173.370 174.900 -0.494 0.000 1.334 166 G CA -0.914 44.193 45.100 0.011 0.000 0.934 166 G HN 0.693 nan 8.290 nan 0.000 0.476 167 M N 2.010 121.242 119.600 -0.614 0.000 2.251 167 M HA 0.426 4.906 4.480 0.000 0.000 0.346 167 M C -1.688 174.672 176.300 0.100 0.000 1.499 167 M CA -0.139 54.827 55.300 -0.558 0.000 1.128 167 M CB 0.126 32.620 32.600 -0.177 0.000 1.809 167 M HN 0.517 nan 8.290 nan 0.000 0.464 168 Y N 5.758 126.042 120.300 -0.027 0.000 2.390 168 Y HA 0.435 4.985 4.550 -0.000 0.000 0.324 168 Y C -1.541 174.373 175.900 0.023 0.000 1.151 168 Y CA -1.318 56.812 58.100 0.049 0.000 1.053 168 Y CB 1.140 39.715 38.460 0.192 0.000 1.277 168 Y HN 0.901 nan 8.280 nan 0.000 0.432 169 N N 1.936 120.493 118.700 -0.240 0.000 3.106 169 N HA 0.599 5.339 4.740 0.000 0.000 0.253 169 N C -0.088 174.926 175.510 -0.828 0.000 1.506 169 N CA -0.367 52.428 53.050 -0.425 0.000 0.876 169 N CB 0.628 38.962 38.487 -0.254 0.000 1.452 169 N HN 0.427 nan 8.380 nan 0.000 0.542 170 A N -0.821 121.306 122.820 -1.155 0.000 2.024 170 A HA -0.089 4.231 4.320 0.000 0.000 0.220 170 A C 1.467 178.447 177.584 -1.007 0.000 1.164 170 A CA 2.322 53.179 52.037 -1.966 0.000 0.643 170 A CB -1.317 16.322 19.000 -2.268 0.000 0.806 170 A HN 0.889 nan 8.150 nan 0.000 0.451 171 T N -4.486 109.788 114.554 -0.466 0.000 3.092 171 T HA 0.282 4.632 4.350 0.000 0.000 0.258 171 T C 0.131 174.855 174.700 0.041 0.000 1.031 171 T CA 0.482 62.536 62.100 -0.077 0.000 0.925 171 T CB 0.076 68.968 68.868 0.039 0.000 1.036 171 T HN 0.128 nan 8.240 nan 0.000 0.544 172 T N 2.174 116.610 114.554 -0.197 0.000 3.077 172 T HA 0.445 4.795 4.350 0.000 0.000 0.359 172 T C 0.156 174.702 174.700 -0.257 0.000 1.108 172 T CA -0.759 61.314 62.100 -0.045 0.000 1.170 172 T CB 1.122 70.121 68.868 0.219 0.000 1.045 172 T HN 0.206 nan 8.240 nan 0.000 0.505 173 R N 0.919 120.942 120.500 -0.796 0.000 2.596 173 R HA 0.214 4.554 4.340 0.000 0.000 0.369 173 R C 1.856 178.019 176.300 -0.228 0.000 1.042 173 R CA -0.262 55.491 56.100 -0.578 0.000 1.120 173 R CB 0.463 30.115 30.300 -1.079 0.000 1.353 173 R HN 0.483 nan 8.270 nan 0.000 0.564 174 Q N 1.498 121.323 119.800 0.041 0.000 2.234 174 Q HA -0.134 4.206 4.340 0.000 0.000 0.206 174 Q C 1.895 177.943 176.000 0.081 0.000 0.980 174 Q CA 1.924 57.876 55.803 0.249 0.000 0.869 174 Q CB 0.160 29.149 28.738 0.418 0.000 0.912 174 Q HN 0.357 nan 8.270 nan 0.000 0.436 175 V N -1.946 117.852 119.914 -0.194 0.000 2.688 175 V HA -0.223 3.897 4.120 0.000 0.000 0.256 175 V C 1.513 177.310 176.094 -0.495 0.000 1.084 175 V CA 1.991 63.930 62.300 -0.601 0.000 1.103 175 V CB -0.639 30.733 31.823 -0.752 0.000 0.688 175 V HN 0.306 nan 8.190 nan 0.000 0.480 176 E N 1.411 121.406 120.200 -0.342 0.000 2.106 176 E HA -0.064 4.286 4.350 0.000 0.000 0.192 176 E C 2.418 178.937 176.600 -0.135 0.000 0.984 176 E CA 1.319 57.558 56.400 -0.267 0.000 0.806 176 E CB -0.362 29.251 29.700 -0.145 0.000 0.750 176 E HN 0.733 nan 8.360 nan 0.000 0.458 177 A N 1.106 123.904 122.820 -0.038 0.000 1.898 177 A HA -0.184 4.136 4.320 0.000 0.000 0.216 177 A C 1.844 179.433 177.584 0.008 0.000 1.181 177 A CA 1.442 53.494 52.037 0.025 0.000 0.620 177 A CB -0.031 19.029 19.000 0.101 0.000 0.819 177 A HN 0.124 nan 8.150 nan 0.000 0.442 178 E N -2.050 118.153 120.200 0.005 0.000 2.406 178 E HA 0.101 4.451 4.350 0.000 0.000 0.204 178 E C 1.788 178.368 176.600 -0.034 0.000 0.820 178 E CA 0.158 56.574 56.400 0.027 0.000 1.136 178 E CB -0.131 29.641 29.700 0.121 0.000 1.129 178 E HN 0.338 nan 8.360 nan 0.000 0.530 179 L N 1.613 122.744 121.223 -0.154 0.000 1.976 179 L HA -0.162 4.178 4.340 0.000 0.000 0.209 179 L C 2.082 178.789 176.870 -0.271 0.000 1.071 179 L CA 1.492 56.158 54.840 -0.290 0.000 0.746 179 L CB -0.456 41.176 42.059 -0.712 0.000 0.890 179 L HN 0.073 nan 8.230 nan 0.000 0.432 180 L N -0.037 120.975 121.223 -0.353 0.000 1.990 180 L HA -0.172 4.168 4.340 0.000 0.000 0.213 180 L C -0.186 176.598 176.870 -0.143 0.000 1.072 180 L CA 2.393 57.048 54.840 -0.308 0.000 0.755 180 L CB -2.494 39.328 42.059 -0.395 0.000 0.889 180 L HN 0.222 nan 8.230 nan 0.000 0.432 181 P HA -0.169 nan 4.420 nan 0.000 0.216 181 P C 2.148 179.458 177.300 0.016 0.000 1.150 181 P CA 1.421 64.498 63.100 -0.039 0.000 0.843 181 P CB -0.188 31.490 31.700 -0.037 0.000 0.787 182 C N -0.980 118.347 119.300 0.044 0.000 2.432 182 C HA -0.113 4.347 4.460 0.000 0.000 0.277 182 C C 2.595 177.742 174.990 0.263 0.000 1.249 182 C CA 0.714 59.840 59.018 0.179 0.000 1.725 182 C CB -1.821 26.031 27.740 0.186 0.000 2.028 182 C HN 0.083 nan 8.230 nan 0.000 0.477 183 L N 0.101 121.399 121.223 0.125 0.000 2.046 183 L HA -0.100 4.240 4.340 0.000 0.000 0.208 183 L C 2.919 179.860 176.870 0.117 0.000 1.077 183 L CA 1.531 56.450 54.840 0.132 0.000 0.747 183 L CB -0.691 41.396 42.059 0.048 0.000 0.896 183 L HN 0.247 nan 8.230 nan 0.000 0.432 184 R N -0.848 119.688 120.500 0.060 0.000 2.096 184 R HA -0.184 4.156 4.340 0.000 0.000 0.235 184 R C 2.258 178.571 176.300 0.022 0.000 1.127 184 R CA 1.207 57.326 56.100 0.032 0.000 0.968 184 R CB -0.677 29.626 30.300 0.005 0.000 0.861 184 R HN 0.363 nan 8.270 nan 0.000 0.440 185 H N -1.184 117.833 119.070 -0.089 0.000 2.357 185 H HA -0.048 4.508 4.556 0.000 0.000 0.301 185 H C 0.861 176.008 175.328 -0.301 0.000 1.082 185 H CA 1.683 57.581 56.048 -0.250 0.000 1.342 185 H CB -0.026 29.486 29.762 -0.417 0.000 1.389 185 H HN 0.144 nan 8.280 nan 0.000 0.511 186 F N -0.625 119.307 119.950 -0.030 0.000 2.765 186 F HA 0.270 4.797 4.527 0.000 0.000 0.302 186 F C 1.767 177.533 175.800 -0.056 0.000 1.111 186 F CA 0.689 58.645 58.000 -0.073 0.000 1.359 186 F CB 0.487 39.503 39.000 0.027 0.000 1.097 186 F HN 0.401 nan 8.300 nan 0.000 0.577 187 G N 0.951 109.810 108.800 0.099 0.000 2.142 187 G HA2 -0.244 3.716 3.960 0.000 0.000 0.225 187 G HA3 -0.244 3.716 3.960 0.000 0.000 0.225 187 G C -0.392 174.551 174.900 0.072 0.000 1.015 187 G CA -0.433 44.703 45.100 0.060 0.000 0.716 187 G HN 0.151 nan 8.290 nan 0.000 0.508 188 L N 0.732 122.014 121.223 0.098 0.000 2.322 188 L HA 0.696 5.036 4.340 0.000 0.000 0.279 188 L C 1.160 178.091 176.870 0.101 0.000 1.036 188 L CA -0.970 53.923 54.840 0.087 0.000 0.807 188 L CB 1.319 43.450 42.059 0.119 0.000 1.226 188 L HN 0.445 nan 8.230 nan 0.000 0.433 189 R N 1.844 122.392 120.500 0.080 0.000 2.532 189 R HA 0.548 4.888 4.340 0.000 0.000 0.272 189 R C -1.169 175.249 176.300 0.195 0.000 1.032 189 R CA -0.501 55.682 56.100 0.139 0.000 1.089 189 R CB 0.955 31.341 30.300 0.143 0.000 1.098 189 R HN 0.422 nan 8.270 nan 0.000 0.526 190 F N 2.003 122.040 119.950 0.146 0.000 2.467 190 F HA 0.401 4.928 4.527 0.000 0.000 0.336 190 F C -1.491 174.555 175.800 0.409 0.000 1.123 190 F CA -1.023 57.097 58.000 0.201 0.000 0.964 190 F CB 1.308 40.359 39.000 0.085 0.000 1.136 190 F HN 0.382 nan 8.300 nan 0.000 0.447 191 Y N 4.772 124.876 120.300 -0.326 0.000 2.328 191 Y HA 0.609 5.159 4.550 -0.000 0.000 0.337 191 Y C 0.131 175.769 175.900 -0.438 0.000 0.966 191 Y CA -1.903 56.076 58.100 -0.203 0.000 1.136 191 Y CB 1.253 39.686 38.460 -0.044 0.000 1.170 191 Y HN 0.715 nan 8.280 nan 0.000 0.470 192 A N 5.526 128.359 122.820 0.022 0.000 2.276 192 A HA 0.535 4.855 4.320 0.000 0.000 0.300 192 A C -0.754 176.896 177.584 0.110 0.000 1.235 192 A CA -0.462 51.645 52.037 0.117 0.000 0.867 192 A CB -0.479 18.745 19.000 0.372 0.000 1.137 192 A HN 0.666 nan 8.150 nan 0.000 0.527 193 Y N 1.043 121.396 120.300 0.087 0.000 2.480 193 Y HA 0.511 5.061 4.550 0.000 0.000 0.323 193 Y C 0.457 176.452 175.900 0.157 0.000 1.267 193 Y CA -1.510 56.642 58.100 0.087 0.000 1.336 193 Y CB 0.353 38.843 38.460 0.050 0.000 1.361 193 Y HN 0.812 nan 8.280 nan 0.000 0.518 194 N N 0.442 119.421 118.700 0.466 0.000 2.727 194 N HA -0.153 4.587 4.740 0.000 0.000 0.249 194 N C -2.253 173.346 175.510 0.149 0.000 1.048 194 N CA 0.377 53.647 53.050 0.367 0.000 0.714 194 N CB -0.513 38.301 38.487 0.546 0.000 0.959 194 N HN 0.626 nan 8.380 nan 0.000 0.544 195 P HA -0.097 nan 4.420 nan 0.000 0.230 195 P C 0.700 177.985 177.300 -0.025 0.000 1.158 195 P CA 1.003 64.112 63.100 0.015 0.000 0.769 195 P CB 0.242 31.953 31.700 0.017 0.000 0.807 196 L N -1.301 119.923 121.223 0.002 0.000 2.965 196 L HA 0.457 4.797 4.340 0.000 0.000 0.254 196 L C 0.691 177.508 176.870 -0.088 0.000 1.220 196 L CA -0.334 54.492 54.840 -0.022 0.000 1.023 196 L CB -0.358 41.724 42.059 0.038 0.000 1.355 196 L HN -0.159 nan 8.230 nan 0.000 0.545 197 A N 0.411 123.106 122.820 -0.209 0.000 2.687 197 A HA -0.134 4.186 4.320 0.000 0.000 0.299 197 A C 1.466 179.012 177.584 -0.064 0.000 1.497 197 A CA 0.814 52.423 52.037 -0.714 0.000 0.751 197 A CB -1.907 16.392 19.000 -1.170 0.000 1.048 197 A HN 1.069 nan 8.150 nan 0.000 0.464 198 G N -2.251 106.696 108.800 0.244 0.000 2.166 198 G HA2 0.214 4.174 3.960 0.000 0.000 0.260 198 G HA3 0.214 4.174 3.960 0.000 0.000 0.260 198 G C 1.167 176.236 174.900 0.282 0.000 0.986 198 G CA 1.035 46.274 45.100 0.231 0.000 0.683 198 G HN 3.015 nan 8.290 nan 0.000 0.527 199 G N -1.792 107.193 108.800 0.307 0.000 2.253 199 G HA2 -0.097 3.863 3.960 0.000 0.000 0.209 199 G HA3 -0.097 3.863 3.960 0.000 0.000 0.209 199 G C 1.116 176.260 174.900 0.407 0.000 0.997 199 G CA 0.728 46.055 45.100 0.377 0.000 0.640 199 G HN 1.314 nan 8.290 nan 0.000 0.496 200 L N 1.024 122.444 121.223 0.327 0.000 2.079 200 L HA 0.224 4.564 4.340 0.000 0.000 0.210 200 L C 2.514 179.313 176.870 -0.118 0.000 1.081 200 L CA 2.123 56.943 54.840 -0.033 0.000 0.752 200 L CB -0.226 41.543 42.059 -0.482 0.000 0.896 200 L HN 0.413 nan 8.230 nan 0.000 0.433 201 L N -0.822 120.339 121.223 -0.103 0.000 2.650 201 L HA -0.059 4.281 4.340 0.000 0.000 0.235 201 L C 1.955 178.833 176.870 0.013 0.000 1.149 201 L CA 0.865 55.668 54.840 -0.062 0.000 0.887 201 L CB -0.933 41.096 42.059 -0.051 0.000 1.021 201 L HN 0.470 nan 8.230 nan 0.000 0.441 202 T N -4.330 110.241 114.554 0.027 0.000 3.088 202 T HA 0.056 4.406 4.350 0.000 0.000 0.259 202 T C 1.613 176.313 174.700 0.000 0.000 1.122 202 T CA 0.614 62.727 62.100 0.023 0.000 1.095 202 T CB 0.224 69.103 68.868 0.017 0.000 0.930 202 T HN 0.442 nan 8.240 nan 0.000 0.508 203 G N 2.600 111.396 108.800 -0.006 0.000 2.162 203 G HA2 -0.373 3.587 3.960 0.000 0.000 0.260 203 G HA3 -0.373 3.587 3.960 0.000 0.000 0.260 203 G C 0.758 175.653 174.900 -0.009 0.000 0.976 203 G CA 0.645 45.745 45.100 0.001 0.000 0.655 203 G HN 0.802 nan 8.290 nan 0.000 0.533 204 K N -0.861 119.479 120.400 -0.100 0.000 2.486 204 K HA 0.220 4.540 4.320 0.000 0.000 0.194 204 K C 0.515 176.986 176.600 -0.215 0.000 1.033 204 K CA 0.318 56.479 56.287 -0.211 0.000 1.004 204 K CB 0.112 32.409 32.500 -0.337 0.000 0.798 204 K HN 0.406 nan 8.250 nan 0.000 0.495 205 Y N 1.197 121.574 120.300 0.128 0.000 2.602 205 Y HA 0.461 5.011 4.550 -0.000 0.000 0.330 205 Y C -0.249 175.736 175.900 0.141 0.000 1.114 205 Y CA -1.086 57.127 58.100 0.189 0.000 1.182 205 Y CB 1.557 40.146 38.460 0.214 0.000 1.305 205 Y HN -0.246 nan 8.280 nan 0.000 0.502 206 K N -0.015 120.490 120.400 0.176 0.000 2.427 206 K HA 0.190 4.510 4.320 0.000 0.000 0.252 206 K C -0.176 176.049 176.600 -0.624 0.000 0.931 206 K CA -0.768 55.393 56.287 -0.210 0.000 0.793 206 K CB 1.656 34.125 32.500 -0.051 0.000 1.211 206 K HN 0.693 nan 8.250 nan 0.000 0.426 207 Y N 2.944 122.328 120.300 -1.526 0.000 2.132 207 Y HA -0.332 4.218 4.550 0.000 0.000 0.280 207 Y C 1.818 177.646 175.900 -0.120 0.000 1.193 207 Y CA 2.115 59.441 58.100 -1.290 0.000 1.157 207 Y CB 0.468 38.415 38.460 -0.855 0.000 0.966 207 Y HN 0.655 nan 8.280 nan 0.000 0.511 208 E N -0.704 119.398 120.200 -0.163 0.000 2.511 208 E HA -0.130 4.220 4.350 0.000 0.000 0.196 208 E C 1.093 177.666 176.600 -0.045 0.000 1.066 208 E CA 0.916 57.245 56.400 -0.119 0.000 0.871 208 E CB -0.462 29.218 29.700 -0.034 0.000 0.863 208 E HN 0.548 nan 8.360 nan 0.000 0.520 209 D N 2.672 123.119 120.400 0.078 0.000 2.203 209 D HA -0.223 4.417 4.640 0.000 0.000 0.199 209 D C 1.790 178.019 176.300 -0.120 0.000 0.997 209 D CA 2.176 56.221 54.000 0.075 0.000 0.863 209 D CB -0.144 40.874 40.800 0.363 0.000 0.928 209 D HN 0.592 nan 8.370 nan 0.000 0.458 210 K N 0.391 120.787 120.400 -0.007 0.000 2.147 210 K HA -0.116 4.204 4.320 0.000 0.000 0.205 210 K C 1.176 177.699 176.600 -0.129 0.000 1.049 210 K CA 1.412 57.631 56.287 -0.114 0.000 0.936 210 K CB 0.018 32.355 32.500 -0.272 0.000 0.722 210 K HN 0.004 nan 8.250 nan 0.000 0.446 211 D N 0.067 120.390 120.400 -0.130 0.000 2.271 211 D HA 0.034 4.674 4.640 0.000 0.000 0.206 211 D C 1.548 177.788 176.300 -0.101 0.000 0.967 211 D CA 1.245 55.187 54.000 -0.097 0.000 0.867 211 D CB 0.525 41.279 40.800 -0.077 0.000 0.960 211 D HN 0.472 nan 8.370 nan 0.000 0.509 212 G N 0.498 109.223 108.800 -0.126 0.000 2.474 212 G HA2 -0.014 3.946 3.960 0.000 0.000 0.205 212 G HA3 -0.014 3.946 3.960 0.000 0.000 0.205 212 G C 1.284 176.086 174.900 -0.164 0.000 1.934 212 G CA 0.087 45.118 45.100 -0.114 0.000 0.713 212 G HN 0.009 nan 8.290 nan 0.000 0.773 213 K N -0.030 120.272 120.400 -0.164 0.000 2.059 213 K HA -0.164 4.156 4.320 0.000 0.000 0.212 213 K C 0.620 177.022 176.600 -0.331 0.000 1.050 213 K CA 1.739 57.918 56.287 -0.179 0.000 0.927 213 K CB -0.273 32.160 32.500 -0.111 0.000 0.714 213 K HN 0.339 nan 8.250 nan 0.000 0.447 214 Q N 0.321 119.727 119.800 -0.656 0.000 2.439 214 Q HA -0.136 4.204 4.340 0.000 0.000 0.325 214 Q C -2.417 173.102 176.000 -0.802 0.000 1.372 214 Q CA 0.055 55.084 55.803 -1.289 0.000 0.909 214 Q CB -1.056 27.292 28.738 -0.650 0.000 1.167 214 Q HN 0.402 nan 8.270 nan 0.000 0.418 215 P HA 0.027 nan 4.420 nan 0.000 0.267 215 P C 0.118 177.533 177.300 0.192 0.000 1.209 215 P CA 0.071 63.155 63.100 -0.026 0.000 0.763 215 P CB 0.866 32.666 31.700 0.167 0.000 0.816 216 V N 3.693 123.694 119.914 0.144 0.000 2.694 216 V HA 0.397 4.517 4.120 0.000 0.000 0.306 216 V C 1.379 177.608 176.094 0.224 0.000 1.054 216 V CA 1.798 64.208 62.300 0.183 0.000 1.161 216 V CB -0.225 31.656 31.823 0.098 0.000 0.916 216 V HN 1.108 nan 8.190 nan 0.000 0.490 217 G N 4.178 113.107 108.800 0.215 0.000 2.398 217 G HA2 0.169 4.129 3.960 0.000 0.000 0.251 217 G HA3 0.169 4.129 3.960 0.000 0.000 0.251 217 G C 0.082 175.023 174.900 0.067 0.000 1.277 217 G CA -0.053 45.151 45.100 0.173 0.000 0.927 217 G HN 0.549 nan 8.290 nan 0.000 0.477 218 R N -0.399 120.086 120.500 -0.025 0.000 2.117 218 R HA 0.108 4.448 4.340 0.000 0.000 0.243 218 R C 1.941 177.916 176.300 -0.542 0.000 1.143 218 R CA 2.485 58.338 56.100 -0.412 0.000 0.968 218 R CB -0.634 29.282 30.300 -0.639 0.000 0.863 218 R HN 0.400 nan 8.270 nan 0.000 0.444 219 F N -1.954 117.892 119.950 -0.174 0.000 2.749 219 F HA 0.325 4.852 4.527 0.000 0.000 0.300 219 F C -0.297 174.848 175.800 -1.091 0.000 1.103 219 F CA -0.196 57.450 58.000 -0.589 0.000 1.342 219 F CB 0.491 39.031 39.000 -0.768 0.000 1.098 219 F HN -0.195 nan 8.300 nan 0.000 0.586 220 F N -0.480 119.483 119.950 0.021 0.000 2.588 220 F HA 0.573 5.100 4.527 -0.000 0.000 0.318 220 F C 0.674 176.465 175.800 -0.015 0.000 1.155 220 F CA -1.144 56.840 58.000 -0.027 0.000 0.967 220 F CB 1.791 40.773 39.000 -0.030 0.000 1.236 220 F HN -0.095 nan 8.300 nan 0.000 0.455 221 G N 2.241 111.120 108.800 0.131 0.000 2.195 221 G HA2 -0.251 3.709 3.960 0.000 0.000 0.224 221 G HA3 -0.251 3.709 3.960 0.000 0.000 0.224 221 G C -0.391 174.532 174.900 0.038 0.000 0.990 221 G CA 0.098 45.247 45.100 0.081 0.000 0.639 221 G HN 0.947 nan 8.290 nan 0.000 0.514 222 N N -1.080 117.633 118.700 0.021 0.000 2.653 222 N HA 0.606 5.346 4.740 0.000 0.000 0.294 222 N C 0.628 176.153 175.510 0.025 0.000 1.305 222 N CA -0.604 52.460 53.050 0.023 0.000 0.827 222 N CB 0.374 38.873 38.487 0.019 0.000 1.415 222 N HN -0.148 nan 8.380 nan 0.000 0.546 223 N N -1.065 117.666 118.700 0.051 0.000 2.457 223 N HA 0.014 4.754 4.740 0.000 0.000 0.180 223 N C -0.158 175.307 175.510 -0.074 0.000 1.050 223 N CA 0.629 53.673 53.050 -0.010 0.000 0.906 223 N CB -0.224 38.251 38.487 -0.020 0.000 0.968 223 N HN 0.626 nan 8.380 nan 0.000 0.445 224 W N 0.751 121.999 121.300 -0.087 0.000 3.290 224 W HA 0.426 5.086 4.660 -0.000 0.000 0.287 224 W C 1.872 178.379 176.519 -0.020 0.000 1.288 224 W CA -0.355 56.956 57.345 -0.056 0.000 1.725 224 W CB -0.207 29.251 29.460 -0.003 0.000 1.103 224 W HN -0.013 nan 8.180 nan 0.000 0.670 225 A N 0.286 123.151 122.820 0.075 0.000 1.902 225 A HA -0.248 4.072 4.320 0.000 0.000 0.217 225 A C 1.866 179.418 177.584 -0.055 0.000 1.181 225 A CA 2.117 54.131 52.037 -0.038 0.000 0.623 225 A CB -0.513 18.418 19.000 -0.114 0.000 0.818 225 A HN 0.273 nan 8.150 nan 0.000 0.443 226 E N -0.326 119.827 120.200 -0.079 0.000 2.106 226 E HA -0.114 4.236 4.350 0.000 0.000 0.192 226 E C 1.941 178.501 176.600 -0.067 0.000 0.984 226 E CA 1.943 58.286 56.400 -0.093 0.000 0.806 226 E CB -0.539 29.093 29.700 -0.112 0.000 0.750 226 E HN 0.493 nan 8.360 nan 0.000 0.458 227 T N -0.307 114.197 114.554 -0.082 0.000 2.684 227 T HA -0.170 4.180 4.350 0.000 0.000 0.267 227 T C 1.337 175.978 174.700 -0.099 0.000 1.036 227 T CA 1.608 63.639 62.100 -0.116 0.000 1.148 227 T CB -0.578 68.188 68.868 -0.171 0.000 0.863 227 T HN 0.257 nan 8.240 nan 0.000 0.436 228 Y N 1.430 121.724 120.300 -0.010 0.000 2.224 228 Y HA -0.067 4.483 4.550 0.000 0.000 0.289 228 Y C 2.705 178.741 175.900 0.226 0.000 1.146 228 Y CA 1.096 59.197 58.100 0.001 0.000 1.182 228 Y CB -0.153 38.154 38.460 -0.256 0.000 0.983 228 Y HN 0.066 nan 8.280 nan 0.000 0.524 229 R N -0.136 120.542 120.500 0.297 0.000 2.073 229 R HA -0.167 4.173 4.340 0.000 0.000 0.234 229 R C 1.849 178.285 176.300 0.227 0.000 1.134 229 R CA 1.434 57.705 56.100 0.283 0.000 0.952 229 R CB -0.404 29.870 30.300 -0.044 0.000 0.850 229 R HN 0.363 nan 8.270 nan 0.000 0.433 230 N N 0.637 119.384 118.700 0.079 0.000 2.205 230 N HA -0.188 4.552 4.740 0.000 0.000 0.186 230 N C 1.701 177.203 175.510 -0.014 0.000 1.015 230 N CA 1.062 54.130 53.050 0.029 0.000 0.862 230 N CB -0.215 38.245 38.487 -0.045 0.000 0.986 230 N HN 0.262 nan 8.380 nan 0.000 0.429 231 R N -0.691 119.737 120.500 -0.120 0.000 2.062 231 R HA 0.037 4.377 4.340 0.000 0.000 0.229 231 R C 1.059 177.186 176.300 -0.288 0.000 1.128 231 R CA 1.250 57.113 56.100 -0.395 0.000 0.960 231 R CB 0.048 29.823 30.300 -0.875 0.000 0.855 231 R HN 0.208 nan 8.270 nan 0.000 0.432 232 F N -2.906 117.238 119.950 0.322 0.000 2.819 232 F HA 0.170 4.697 4.527 -0.000 0.000 0.325 232 F C 0.489 176.459 175.800 0.283 0.000 1.041 232 F CA -0.947 57.276 58.000 0.373 0.000 1.184 232 F CB 0.409 39.652 39.000 0.405 0.000 1.019 232 F HN 0.061 nan 8.300 nan 0.000 0.590 233 W N 4.873 126.344 121.300 0.286 0.000 2.072 233 W HA 0.387 5.047 4.660 0.000 0.000 0.413 233 W C -0.888 175.868 176.519 0.395 0.000 0.865 233 W CA -0.047 57.440 57.345 0.236 0.000 1.579 233 W CB -0.198 29.336 29.460 0.123 0.000 1.720 233 W HN -0.088 nan 8.180 nan 0.000 0.301 234 K N 2.400 123.038 120.400 0.397 0.000 2.422 234 K HA 0.137 4.457 4.320 0.000 0.000 0.251 234 K C 0.942 177.660 176.600 0.196 0.000 0.933 234 K CA -0.606 55.865 56.287 0.306 0.000 0.798 234 K CB 2.737 35.358 32.500 0.201 0.000 1.238 234 K HN 0.130 nan 8.250 nan 0.000 0.428 235 E N 0.543 120.635 120.200 -0.180 0.000 2.097 235 E HA -0.251 4.099 4.350 0.000 0.000 0.196 235 E C 0.973 177.526 176.600 -0.078 0.000 1.000 235 E CA 1.727 57.912 56.400 -0.358 0.000 0.804 235 E CB -0.059 29.235 29.700 -0.676 0.000 0.740 235 E HN 0.520 nan 8.360 nan 0.000 0.454 236 H N -1.573 117.516 119.070 0.032 0.000 2.422 236 H HA -0.120 4.436 4.556 0.000 0.000 0.298 236 H C 2.039 177.416 175.328 0.082 0.000 1.098 236 H CA 1.289 57.369 56.048 0.054 0.000 1.315 236 H CB -0.043 29.763 29.762 0.074 0.000 1.382 236 H HN 0.296 nan 8.280 nan 0.000 0.523 237 H N -0.636 118.474 119.070 0.068 0.000 2.326 237 H HA -0.128 4.428 4.556 0.000 0.000 0.301 237 H C 1.552 176.778 175.328 -0.170 0.000 1.081 237 H CA 1.042 57.046 56.048 -0.074 0.000 1.334 237 H CB 0.098 29.751 29.762 -0.181 0.000 1.385 237 H HN 0.238 nan 8.280 nan 0.000 0.504 238 F N 1.143 121.110 119.950 0.028 0.000 2.134 238 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 238 F C 2.474 178.265 175.800 -0.014 0.000 1.097 238 F CA 1.377 59.335 58.000 -0.070 0.000 1.264 238 F CB -0.154 38.766 39.000 -0.134 0.000 1.001 238 F HN 0.251 nan 8.300 nan 0.000 0.479 239 E N 0.137 120.444 120.200 0.179 0.000 2.085 239 E HA -0.229 4.121 4.350 0.000 0.000 0.194 239 E C 2.412 179.063 176.600 0.086 0.000 0.994 239 E CA 1.026 57.497 56.400 0.118 0.000 0.801 239 E CB -0.359 29.420 29.700 0.132 0.000 0.743 239 E HN 0.399 nan 8.360 nan 0.000 0.453 240 A N 1.106 123.987 122.820 0.101 0.000 1.902 240 A HA -0.188 4.132 4.320 0.000 0.000 0.217 240 A C 2.176 179.786 177.584 0.043 0.000 1.181 240 A CA 1.175 53.258 52.037 0.077 0.000 0.623 240 A CB -0.579 18.491 19.000 0.116 0.000 0.818 240 A HN 0.145 nan 8.150 nan 0.000 0.443 241 I N -0.288 120.310 120.570 0.047 0.000 2.226 241 I HA -0.268 3.902 4.170 0.000 0.000 0.245 241 I C 2.943 179.048 176.117 -0.019 0.000 1.100 241 I CA 1.023 62.321 61.300 -0.004 0.000 1.374 241 I CB -0.270 37.695 38.000 -0.058 0.000 1.057 241 I HN 0.352 nan 8.210 nan 0.000 0.413 242 A N 0.632 123.462 122.820 0.016 0.000 1.972 242 A HA -0.189 4.131 4.320 0.000 0.000 0.219 242 A C 2.339 179.912 177.584 -0.018 0.000 1.169 242 A CA 1.234 53.279 52.037 0.012 0.000 0.635 242 A CB -0.716 18.308 19.000 0.039 0.000 0.810 242 A HN 0.412 nan 8.150 nan 0.000 0.446 243 L N 0.243 121.451 121.223 -0.025 0.000 2.046 243 L HA -0.121 4.219 4.340 0.000 0.000 0.208 243 L C 2.403 179.211 176.870 -0.102 0.000 1.077 243 L CA 2.069 56.881 54.840 -0.048 0.000 0.747 243 L CB -0.770 41.268 42.059 -0.035 0.000 0.896 243 L HN 0.296 nan 8.230 nan 0.000 0.432 244 V N 0.034 119.847 119.914 -0.168 0.000 2.453 244 V HA -0.191 3.929 4.120 0.000 0.000 0.247 244 V C 2.571 178.555 176.094 -0.183 0.000 1.048 244 V CA 1.335 63.452 62.300 -0.305 0.000 1.049 244 V CB -0.538 30.930 31.823 -0.592 0.000 0.672 244 V HN 0.416 nan 8.190 nan 0.000 0.457 245 E N 0.656 120.793 120.200 -0.106 0.000 2.085 245 E HA -0.292 4.058 4.350 0.000 0.000 0.194 245 E C 2.207 178.789 176.600 -0.030 0.000 0.994 245 E CA 1.475 57.846 56.400 -0.048 0.000 0.801 245 E CB -0.219 29.469 29.700 -0.019 0.000 0.743 245 E HN 0.588 nan 8.360 nan 0.000 0.453 246 K N 0.854 121.232 120.400 -0.037 0.000 2.057 246 K HA -0.112 4.208 4.320 0.000 0.000 0.207 246 K C 2.138 178.721 176.600 -0.029 0.000 1.049 246 K CA 1.186 57.458 56.287 -0.025 0.000 0.931 246 K CB -0.074 32.411 32.500 -0.026 0.000 0.714 246 K HN 0.065 nan 8.250 nan 0.000 0.440 247 A N 1.129 123.917 122.820 -0.054 0.000 1.930 247 A HA -0.085 4.235 4.320 0.000 0.000 0.217 247 A C 2.063 179.632 177.584 -0.025 0.000 1.175 247 A CA 1.057 53.059 52.037 -0.059 0.000 0.627 247 A CB -0.481 18.461 19.000 -0.096 0.000 0.815 247 A HN 0.298 nan 8.150 nan 0.000 0.443 248 L N -1.274 119.960 121.223 0.019 0.000 1.994 248 L HA -0.245 4.095 4.340 0.000 0.000 0.208 248 L C 2.888 179.852 176.870 0.157 0.000 1.071 248 L CA 1.798 56.733 54.840 0.158 0.000 0.745 248 L CB -0.529 41.599 42.059 0.116 0.000 0.892 248 L HN 0.383 nan 8.230 nan 0.000 0.431 249 Q N -0.246 119.597 119.800 0.072 0.000 2.050 249 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 249 Q C 2.168 178.188 176.000 0.033 0.000 0.980 249 Q CA 2.443 58.280 55.803 0.056 0.000 0.840 249 Q CB -0.442 28.313 28.738 0.027 0.000 0.898 249 Q HN 0.354 nan 8.270 nan 0.000 0.424 250 T N -0.547 114.007 114.554 0.000 0.000 2.746 250 T HA -0.120 4.230 4.350 0.000 0.000 0.267 250 T C 1.625 176.286 174.700 -0.066 0.000 1.039 250 T CA 1.779 63.862 62.100 -0.028 0.000 1.142 250 T CB -0.405 68.439 68.868 -0.039 0.000 0.866 250 T HN 0.375 nan 8.240 nan 0.000 0.444 251 T N 0.066 114.546 114.554 -0.123 0.000 2.978 251 T HA 0.058 4.408 4.350 0.000 0.000 0.262 251 T C 1.149 175.631 174.700 -0.363 0.000 1.063 251 T CA 0.815 62.730 62.100 -0.309 0.000 1.140 251 T CB -0.125 68.437 68.868 -0.511 0.000 0.886 251 T HN 0.451 nan 8.240 nan 0.000 0.470 252 Y N 0.216 120.518 120.300 0.003 0.000 2.430 252 Y HA 0.430 4.980 4.550 0.000 0.000 0.254 252 Y C 1.860 177.763 175.900 0.006 0.000 1.088 252 Y CA -0.206 57.899 58.100 0.008 0.000 1.267 252 Y CB -0.011 38.457 38.460 0.013 0.000 1.204 252 Y HN 0.327 nan 8.280 nan 0.000 0.515 253 G N 0.995 109.876 108.800 0.134 0.000 2.556 253 G HA2 -0.436 3.524 3.960 0.000 0.000 0.283 253 G HA3 -0.436 3.524 3.960 0.000 0.000 0.283 253 G C 1.342 176.289 174.900 0.079 0.000 1.177 253 G CA 1.206 46.355 45.100 0.081 0.000 0.978 253 G HN 0.395 nan 8.290 nan 0.000 0.554 254 T N -1.115 113.473 114.554 0.057 0.000 2.915 254 T HA -0.048 4.302 4.350 0.000 0.000 0.269 254 T C 1.734 176.457 174.700 0.039 0.000 1.071 254 T CA 1.840 63.964 62.100 0.041 0.000 1.132 254 T CB -0.228 68.658 68.868 0.030 0.000 0.878 254 T HN 0.463 nan 8.240 nan 0.000 0.479 255 N N 2.288 121.023 118.700 0.057 0.000 2.575 255 N HA 0.309 5.049 4.740 0.000 0.000 0.192 255 N C 0.386 175.889 175.510 -0.012 0.000 1.200 255 N CA 0.240 53.311 53.050 0.035 0.000 0.897 255 N CB -0.402 38.127 38.487 0.069 0.000 0.990 255 N HN 0.684 nan 8.380 nan 0.000 0.449 256 A N 1.606 124.442 122.820 0.026 0.000 2.492 256 A HA 0.308 4.628 4.320 0.000 0.000 0.254 256 A C -1.892 175.633 177.584 -0.098 0.000 1.091 256 A CA -0.957 51.077 52.037 -0.006 0.000 0.768 256 A CB -0.172 18.882 19.000 0.090 0.000 1.028 256 A HN 0.039 nan 8.150 nan 0.000 0.498 257 P HA 0.149 nan 4.420 nan 0.000 0.267 257 P C -0.042 177.235 177.300 -0.039 0.000 1.200 257 P CA 0.067 63.086 63.100 -0.135 0.000 0.772 257 P CB 0.418 32.009 31.700 -0.182 0.000 0.855 258 R N 1.398 121.892 120.500 -0.011 0.000 2.738 258 R HA 0.124 4.464 4.340 0.000 0.000 0.268 258 R C 1.578 177.903 176.300 0.043 0.000 1.062 258 R CA -0.466 55.643 56.100 0.015 0.000 1.158 258 R CB -0.047 30.262 30.300 0.015 0.000 1.046 258 R HN 0.423 nan 8.270 nan 0.000 0.493 259 M N 1.458 121.087 119.600 0.047 0.000 2.106 259 M HA -0.204 4.276 4.480 0.000 0.000 0.259 259 M C 1.592 177.960 176.300 0.114 0.000 1.068 259 M CA 2.084 57.431 55.300 0.079 0.000 1.100 259 M CB -0.368 32.260 32.600 0.048 0.000 1.351 259 M HN 0.751 nan 8.290 nan 0.000 0.404 260 T N -0.680 113.920 114.554 0.077 0.000 2.665 260 T HA -0.187 4.163 4.350 0.000 0.000 0.268 260 T C 1.960 176.722 174.700 0.104 0.000 1.035 260 T CA 2.054 64.202 62.100 0.080 0.000 1.151 260 T CB -0.647 68.254 68.868 0.056 0.000 0.862 260 T HN 0.631 nan 8.240 nan 0.000 0.438 261 S N 0.965 116.721 115.700 0.093 0.000 2.387 261 S HA 0.038 4.508 4.470 0.000 0.000 0.226 261 S C 2.381 177.076 174.600 0.159 0.000 1.026 261 S CA 1.170 59.430 58.200 0.100 0.000 0.972 261 S CB -0.458 62.775 63.200 0.054 0.000 0.814 261 S HN 0.489 nan 8.310 nan 0.000 0.477 262 A N 1.493 124.428 122.820 0.191 0.000 1.898 262 A HA 0.290 4.610 4.320 0.000 0.000 0.216 262 A C 2.517 180.345 177.584 0.406 0.000 1.181 262 A CA 1.740 53.972 52.037 0.324 0.000 0.620 262 A CB -1.438 17.764 19.000 0.337 0.000 0.819 262 A HN 0.847 nan 8.150 nan 0.000 0.442 263 A N -0.312 122.694 122.820 0.310 0.000 1.933 263 A HA -0.014 4.306 4.320 0.000 0.000 0.218 263 A C 2.157 179.800 177.584 0.097 0.000 1.175 263 A CA 1.480 53.579 52.037 0.104 0.000 0.628 263 A CB -0.546 18.501 19.000 0.078 0.000 0.814 263 A HN 0.468 nan 8.150 nan 0.000 0.444 264 L N -1.337 119.986 121.223 0.167 0.000 2.109 264 L HA -0.120 4.220 4.340 0.000 0.000 0.207 264 L C 2.804 179.871 176.870 0.328 0.000 1.086 264 L CA 1.198 56.172 54.840 0.223 0.000 0.760 264 L CB -0.407 41.797 42.059 0.242 0.000 0.910 264 L HN 0.310 nan 8.230 nan 0.000 0.437 265 R N -1.063 119.631 120.500 0.323 0.000 2.120 265 R HA -0.219 4.121 4.340 0.000 0.000 0.234 265 R C 2.057 178.598 176.300 0.403 0.000 1.123 265 R CA 1.759 58.093 56.100 0.390 0.000 0.975 265 R CB -0.448 30.070 30.300 0.364 0.000 0.866 265 R HN 0.400 nan 8.270 nan 0.000 0.446 266 W N 1.017 122.409 121.300 0.153 0.000 2.338 266 W HA -0.216 4.444 4.660 -0.000 0.000 0.304 266 W C 1.783 178.254 176.519 -0.080 0.000 1.212 266 W CA 1.258 58.636 57.345 0.054 0.000 1.264 266 W CB 0.062 29.271 29.460 -0.418 0.000 1.142 266 W HN -0.043 nan 8.180 nan 0.000 0.512 267 M N -0.794 118.903 119.600 0.162 0.000 2.086 267 M HA -0.222 4.258 4.480 0.000 0.000 0.261 267 M C 1.798 177.869 176.300 -0.381 0.000 1.067 267 M CA 1.747 56.956 55.300 -0.151 0.000 1.116 267 M CB -1.938 30.529 32.600 -0.222 0.000 1.348 267 M HN 0.144 nan 8.290 nan 0.000 0.407 268 Y N -1.240 118.930 120.300 -0.217 0.000 2.395 268 Y HA -0.122 4.428 4.550 -0.000 0.000 0.293 268 Y C 2.408 177.916 175.900 -0.653 0.000 1.123 268 Y CA 1.014 58.871 58.100 -0.406 0.000 1.227 268 Y CB -0.072 38.121 38.460 -0.445 0.000 1.012 268 Y HN 0.356 nan 8.280 nan 0.000 0.552 269 H N -3.395 115.539 119.070 -0.226 0.000 3.091 269 H HA 0.211 4.767 4.556 0.000 0.000 0.249 269 H C 0.756 175.633 175.328 -0.753 0.000 0.985 269 H CA 0.656 56.406 56.048 -0.496 0.000 1.177 269 H CB 0.619 29.983 29.762 -0.663 0.000 1.456 269 H HN 0.375 nan 8.280 nan 0.000 0.467 270 H N 0.123 118.946 119.070 -0.412 0.000 3.058 270 H HA 0.206 4.762 4.556 0.000 0.000 0.266 270 H C 0.921 175.571 175.328 -1.130 0.000 1.135 270 H CA 0.198 55.849 56.048 -0.662 0.000 1.174 270 H CB 1.178 30.550 29.762 -0.649 0.000 1.581 270 H HN 0.151 nan 8.280 nan 0.000 0.553 271 S N 0.004 115.045 115.700 -1.100 0.000 2.694 271 S HA 0.160 4.630 4.470 0.000 0.000 0.278 271 S C 1.020 175.413 174.600 -0.345 0.000 1.152 271 S CA -0.677 56.900 58.200 -1.038 0.000 1.010 271 S CB 1.753 64.422 63.200 -0.885 0.000 1.104 271 S HN 0.168 nan 8.310 nan 0.000 0.547 272 Q N -0.240 119.520 119.800 -0.067 0.000 2.365 272 Q HA 0.276 4.616 4.340 0.000 0.000 0.203 272 Q C -0.312 175.647 176.000 -0.067 0.000 0.929 272 Q CA -0.049 55.717 55.803 -0.061 0.000 0.948 272 Q CB -0.294 28.398 28.738 -0.077 0.000 1.043 272 Q HN 0.548 nan 8.270 nan 0.000 0.505 273 L N 1.733 122.946 121.223 -0.016 0.000 2.453 273 L HA 0.026 4.366 4.340 0.000 0.000 0.272 273 L C 0.205 177.055 176.870 -0.034 0.000 1.182 273 L CA 0.602 55.442 54.840 0.000 0.000 0.858 273 L CB 0.306 42.378 42.059 0.022 0.000 1.120 273 L HN 0.043 nan 8.230 nan 0.000 0.474 274 Q N 1.736 121.536 119.800 0.001 0.000 2.339 274 Q HA 0.215 4.555 4.340 0.000 0.000 0.268 274 Q C 0.942 176.961 176.000 0.032 0.000 1.027 274 Q CA -0.304 55.499 55.803 0.002 0.000 0.759 274 Q CB 1.959 30.697 28.738 0.001 0.000 1.244 274 Q HN 0.862 nan 8.270 nan 0.000 0.464 275 G N 1.401 110.215 108.800 0.024 0.000 2.442 275 G HA2 -0.320 3.640 3.960 0.000 0.000 0.219 275 G HA3 -0.320 3.640 3.960 0.000 0.000 0.219 275 G C 1.411 176.341 174.900 0.049 0.000 1.141 275 G CA 1.723 46.849 45.100 0.043 0.000 0.763 275 G HN 0.692 nan 8.290 nan 0.000 0.554 276 T N -1.089 113.486 114.554 0.035 0.000 2.929 276 T HA -0.027 4.323 4.350 0.000 0.000 0.271 276 T C 2.158 176.885 174.700 0.044 0.000 1.085 276 T CA 0.900 63.020 62.100 0.035 0.000 1.125 276 T CB -0.196 68.685 68.868 0.023 0.000 0.874 276 T HN 0.342 nan 8.240 nan 0.000 0.494 277 R N 0.773 121.305 120.500 0.052 0.000 2.310 277 R HA 0.307 4.647 4.340 0.000 0.000 0.202 277 R C 1.863 178.222 176.300 0.097 0.000 0.933 277 R CA 0.428 56.566 56.100 0.065 0.000 1.054 277 R CB -0.053 30.283 30.300 0.060 0.000 0.985 277 R HN 0.602 nan 8.270 nan 0.000 0.489 278 G N 1.573 110.439 108.800 0.110 0.000 2.157 278 G HA2 -0.218 3.742 3.960 0.000 0.000 0.248 278 G HA3 -0.218 3.742 3.960 0.000 0.000 0.248 278 G C -0.326 174.715 174.900 0.235 0.000 0.979 278 G CA -0.027 45.168 45.100 0.159 0.000 0.650 278 G HN 0.276 nan 8.290 nan 0.000 0.529 279 D N 0.844 121.365 120.400 0.201 0.000 2.400 279 D HA 0.592 5.232 4.640 0.000 0.000 0.238 279 D C 0.663 177.053 176.300 0.150 0.000 1.157 279 D CA 1.404 55.555 54.000 0.253 0.000 0.889 279 D CB 1.341 42.265 40.800 0.206 0.000 1.199 279 D HN 1.082 nan 8.370 nan 0.000 0.436 280 A N 0.815 123.704 122.820 0.115 0.000 2.609 280 A HA 0.572 4.892 4.320 0.000 0.000 0.291 280 A C -1.262 176.256 177.584 -0.111 0.000 1.096 280 A CA -0.720 51.247 52.037 -0.116 0.000 0.684 280 A CB 1.412 20.138 19.000 -0.456 0.000 1.282 280 A HN 0.262 nan 8.150 nan 0.000 0.412 281 V N 1.661 121.469 119.914 -0.177 0.000 2.398 281 V HA 0.370 4.490 4.120 0.000 0.000 0.286 281 V C -0.349 175.698 176.094 -0.079 0.000 1.026 281 V CA -0.151 62.054 62.300 -0.157 0.000 0.868 281 V CB 1.190 32.786 31.823 -0.377 0.000 0.982 281 V HN 0.623 nan 8.190 nan 0.000 0.443 282 I N 6.003 126.555 120.570 -0.030 0.000 2.291 282 I HA 0.286 4.456 4.170 0.000 0.000 0.292 282 I C 0.064 176.192 176.117 0.019 0.000 1.064 282 I CA -0.152 61.141 61.300 -0.011 0.000 1.269 282 I CB 0.575 38.591 38.000 0.027 0.000 1.418 282 I HN 0.369 nan 8.210 nan 0.000 0.485 283 L N 5.664 126.896 121.223 0.015 0.000 2.439 283 L HA 0.432 4.772 4.340 0.000 0.000 0.269 283 L C 0.886 177.751 176.870 -0.008 0.000 1.179 283 L CA -0.096 54.761 54.840 0.029 0.000 0.828 283 L CB 0.529 42.618 42.059 0.051 0.000 1.106 283 L HN 0.676 nan 8.230 nan 0.000 0.467 284 G N 3.777 112.580 108.800 0.004 0.000 2.498 284 G HA2 0.814 4.774 3.960 0.000 0.000 0.312 284 G HA3 0.814 4.774 3.960 0.000 0.000 0.312 284 G C -0.918 173.970 174.900 -0.019 0.000 1.230 284 G CA -0.475 44.608 45.100 -0.027 0.000 0.968 284 G HN 0.474 nan 8.290 nan 0.000 0.481 285 M N -0.182 119.392 119.600 -0.044 0.000 2.569 285 M HA 0.384 4.864 4.480 0.000 0.000 0.287 285 M C -0.747 175.525 176.300 -0.048 0.000 1.130 285 M CA -0.609 54.674 55.300 -0.028 0.000 0.885 285 M CB 1.040 33.632 32.600 -0.013 0.000 1.759 285 M HN 0.848 nan 8.290 nan 0.000 0.515 286 S N 0.121 115.803 115.700 -0.029 0.000 2.603 286 S HA 0.479 4.949 4.470 0.000 0.000 0.232 286 S C 0.218 174.808 174.600 -0.017 0.000 1.016 286 S CA 0.456 58.636 58.200 -0.034 0.000 0.976 286 S CB -0.226 62.959 63.200 -0.025 0.000 0.921 286 S HN 1.512 nan 8.310 nan 0.000 0.516 287 S N 0.090 115.785 115.700 -0.009 0.000 2.565 287 S HA 0.553 5.023 4.470 0.000 0.000 0.269 287 S C 0.144 174.747 174.600 0.005 0.000 1.153 287 S CA -0.713 57.487 58.200 -0.001 0.000 0.835 287 S CB 0.925 64.129 63.200 0.005 0.000 1.122 287 S HN 0.182 nan 8.310 nan 0.000 0.462 288 L N 1.773 123.002 121.223 0.010 0.000 2.083 288 L HA 0.160 4.500 4.340 0.000 0.000 0.209 288 L C 2.436 179.319 176.870 0.023 0.000 1.083 288 L CA 2.649 57.500 54.840 0.018 0.000 0.752 288 L CB -0.855 41.216 42.059 0.019 0.000 0.899 288 L HN 1.022 nan 8.230 nan 0.000 0.433 289 E N -1.015 119.196 120.200 0.018 0.000 2.077 289 E HA -0.270 4.080 4.350 0.000 0.000 0.193 289 E C 2.114 178.726 176.600 0.021 0.000 0.989 289 E CA 1.426 57.837 56.400 0.018 0.000 0.800 289 E CB -0.153 29.555 29.700 0.013 0.000 0.746 289 E HN 0.675 nan 8.360 nan 0.000 0.452 290 Q N -0.059 119.752 119.800 0.020 0.000 2.084 290 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 290 Q C 2.329 178.348 176.000 0.032 0.000 0.978 290 Q CA 1.383 57.200 55.803 0.023 0.000 0.844 290 Q CB -0.191 28.559 28.738 0.020 0.000 0.898 290 Q HN 0.308 nan 8.270 nan 0.000 0.426 291 L N 1.193 122.436 121.223 0.033 0.000 2.046 291 L HA -0.178 4.162 4.340 0.000 0.000 0.208 291 L C 2.042 178.948 176.870 0.061 0.000 1.077 291 L CA 1.830 56.699 54.840 0.048 0.000 0.747 291 L CB -0.409 41.680 42.059 0.049 0.000 0.896 291 L HN 0.096 nan 8.230 nan 0.000 0.432 292 E N -0.335 119.895 120.200 0.050 0.000 2.058 292 E HA -0.312 4.038 4.350 0.000 0.000 0.194 292 E C 2.092 178.717 176.600 0.040 0.000 0.997 292 E CA 1.615 58.043 56.400 0.047 0.000 0.801 292 E CB -0.265 29.456 29.700 0.035 0.000 0.746 292 E HN 0.714 nan 8.360 nan 0.000 0.450 293 Q N 0.477 120.298 119.800 0.035 0.000 2.084 293 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 293 Q C 1.713 177.737 176.000 0.041 0.000 0.978 293 Q CA 1.429 57.251 55.803 0.032 0.000 0.844 293 Q CB 0.068 28.823 28.738 0.028 0.000 0.898 293 Q HN 0.129 nan 8.270 nan 0.000 0.426 294 N N 0.392 119.123 118.700 0.051 0.000 2.142 294 N HA -0.112 4.628 4.740 0.000 0.000 0.186 294 N C 1.826 177.375 175.510 0.064 0.000 1.023 294 N CA 0.968 54.058 53.050 0.066 0.000 0.852 294 N CB -0.287 38.244 38.487 0.074 0.000 0.998 294 N HN 0.263 nan 8.380 nan 0.000 0.424 295 L N 0.633 121.896 121.223 0.067 0.000 2.083 295 L HA -0.118 4.222 4.340 0.000 0.000 0.209 295 L C 2.372 179.256 176.870 0.023 0.000 1.083 295 L CA 1.125 56.004 54.840 0.064 0.000 0.752 295 L CB -0.488 41.629 42.059 0.097 0.000 0.899 295 L HN 0.117 nan 8.230 nan 0.000 0.433 296 A N 0.111 122.944 122.820 0.022 0.000 1.877 296 A HA -0.203 4.117 4.320 0.000 0.000 0.216 296 A C 2.534 180.114 177.584 -0.006 0.000 1.186 296 A CA 1.836 53.877 52.037 0.006 0.000 0.620 296 A CB -0.824 18.182 19.000 0.010 0.000 0.822 296 A HN 0.394 nan 8.150 nan 0.000 0.443 297 A N -0.306 122.520 122.820 0.010 0.000 1.972 297 A HA -0.103 4.217 4.320 0.000 0.000 0.219 297 A C 2.386 179.952 177.584 -0.030 0.000 1.169 297 A CA 2.470 54.520 52.037 0.021 0.000 0.635 297 A CB -1.444 17.594 19.000 0.064 0.000 0.810 297 A HN 0.865 nan 8.150 nan 0.000 0.446 298 T N -2.527 111.954 114.554 -0.121 0.000 2.881 298 T HA -0.110 4.240 4.350 0.000 0.000 0.270 298 T C 1.400 175.860 174.700 -0.399 0.000 1.068 298 T CA 1.760 63.573 62.100 -0.478 0.000 1.131 298 T CB -0.210 68.329 68.868 -0.549 0.000 0.871 298 T HN 0.568 nan 8.240 nan 0.000 0.479 299 E N 0.521 120.623 120.200 -0.163 0.000 2.472 299 E HA 0.180 4.530 4.350 0.000 0.000 0.196 299 E C 0.644 177.230 176.600 -0.023 0.000 1.033 299 E CA -0.179 56.166 56.400 -0.091 0.000 0.886 299 E CB 0.303 29.967 29.700 -0.059 0.000 0.944 299 E HN 0.690 nan 8.360 nan 0.000 0.492 300 E N -0.288 119.912 120.200 -0.000 0.000 2.410 300 E HA 0.223 4.573 4.350 0.000 0.000 0.255 300 E C 0.456 177.113 176.600 0.095 0.000 1.194 300 E CA -0.078 56.342 56.400 0.033 0.000 0.955 300 E CB 0.639 30.358 29.700 0.032 0.000 0.988 300 E HN 0.153 nan 8.360 nan 0.000 0.461 301 G N 0.575 109.379 108.800 0.006 0.000 2.583 301 G HA2 0.356 4.316 3.960 0.000 0.000 0.280 301 G HA3 0.356 4.316 3.960 0.000 0.000 0.280 301 G C -2.471 172.174 174.900 -0.426 0.000 1.376 301 G CA -1.020 43.973 45.100 -0.178 0.000 1.043 301 G HN 0.287 nan 8.290 nan 0.000 0.538 302 P HA 0.239 nan 4.420 nan 0.000 0.272 302 P C -0.285 177.093 177.300 0.130 0.000 1.230 302 P CA -0.211 62.681 63.100 -0.346 0.000 0.788 302 P CB 0.619 32.148 31.700 -0.285 0.000 0.949 303 L N 1.080 122.591 121.223 0.480 0.000 2.421 303 L HA 0.267 4.607 4.340 0.000 0.000 0.263 303 L C 1.114 178.137 176.870 0.255 0.000 1.122 303 L CA -0.878 54.188 54.840 0.376 0.000 0.804 303 L CB 0.192 42.465 42.059 0.357 0.000 1.150 303 L HN 0.285 nan 8.230 nan 0.000 0.457 304 E N 1.645 121.989 120.200 0.240 0.000 2.398 304 E HA 0.029 4.379 4.350 0.000 0.000 0.263 304 E C -1.631 174.981 176.600 0.020 0.000 1.046 304 E CA -1.513 54.929 56.400 0.069 0.000 0.908 304 E CB 0.556 30.188 29.700 -0.114 0.000 0.963 304 E HN 0.318 nan 8.360 nan 0.000 0.431 305 P HA -0.209 nan 4.420 nan 0.000 0.216 305 P C 1.012 178.305 177.300 -0.012 0.000 1.153 305 P CA 2.114 65.212 63.100 -0.003 0.000 0.858 305 P CB 0.155 31.859 31.700 0.005 0.000 0.789 306 A N -0.805 121.992 122.820 -0.038 0.000 1.940 306 A HA -0.165 4.155 4.320 0.000 0.000 0.219 306 A C 2.321 179.886 177.584 -0.031 0.000 1.176 306 A CA 1.916 53.928 52.037 -0.043 0.000 0.631 306 A CB -1.625 17.327 19.000 -0.080 0.000 0.814 306 A HN 0.080 nan 8.150 nan 0.000 0.446 307 V N -0.685 119.217 119.914 -0.020 0.000 2.407 307 V HA -0.165 3.955 4.120 0.000 0.000 0.245 307 V C 2.538 178.684 176.094 0.086 0.000 1.041 307 V CA 1.598 63.904 62.300 0.009 0.000 1.040 307 V CB -0.580 31.309 31.823 0.109 0.000 0.671 307 V HN 0.356 nan 8.190 nan 0.000 0.455 308 V N 0.436 120.402 119.914 0.087 0.000 2.287 308 V HA -0.293 3.827 4.120 0.000 0.000 0.248 308 V C 2.623 178.834 176.094 0.197 0.000 1.053 308 V CA 2.413 64.791 62.300 0.130 0.000 1.027 308 V CB -0.618 31.123 31.823 -0.137 0.000 0.646 308 V HN 0.638 nan 8.190 nan 0.000 0.447 309 E N 0.879 121.139 120.200 0.101 0.000 2.077 309 E HA -0.179 4.171 4.350 0.000 0.000 0.193 309 E C 2.098 178.749 176.600 0.086 0.000 0.989 309 E CA 1.745 58.202 56.400 0.095 0.000 0.800 309 E CB -0.544 29.185 29.700 0.048 0.000 0.746 309 E HN 0.507 nan 8.360 nan 0.000 0.452 310 A N -0.286 122.549 122.820 0.024 0.000 1.902 310 A HA -0.129 4.191 4.320 0.000 0.000 0.217 310 A C 2.084 179.652 177.584 -0.027 0.000 1.181 310 A CA 1.406 53.414 52.037 -0.048 0.000 0.623 310 A CB -0.951 17.956 19.000 -0.156 0.000 0.818 310 A HN 0.360 nan 8.150 nan 0.000 0.443 311 F N 0.819 120.789 119.950 0.032 0.000 2.171 311 F HA -0.146 4.381 4.527 -0.000 0.000 0.300 311 F C 1.967 177.785 175.800 0.030 0.000 1.090 311 F CA 1.601 59.585 58.000 -0.026 0.000 1.293 311 F CB -0.376 38.566 39.000 -0.095 0.000 1.013 311 F HN 0.249 nan 8.300 nan 0.000 0.486 312 D N -0.559 120.026 120.400 0.309 0.000 2.123 312 D HA -0.144 4.496 4.640 0.000 0.000 0.200 312 D C 2.218 178.655 176.300 0.229 0.000 0.976 312 D CA 1.012 55.190 54.000 0.296 0.000 0.831 312 D CB -0.524 40.435 40.800 0.264 0.000 0.974 312 D HN 0.334 nan 8.370 nan 0.000 0.469 313 Q N 0.295 120.179 119.800 0.139 0.000 2.124 313 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 313 Q C 2.137 178.176 176.000 0.065 0.000 0.977 313 Q CA 1.413 57.259 55.803 0.072 0.000 0.850 313 Q CB -0.080 28.675 28.738 0.030 0.000 0.901 313 Q HN 0.229 nan 8.270 nan 0.000 0.429 314 A N 0.911 123.792 122.820 0.102 0.000 1.873 314 A HA -0.202 4.118 4.320 0.000 0.000 0.215 314 A C 1.766 179.438 177.584 0.148 0.000 1.186 314 A CA 1.090 53.188 52.037 0.103 0.000 0.616 314 A CB -1.244 17.831 19.000 0.124 0.000 0.823 314 A HN 0.749 nan 8.150 nan 0.000 0.442 315 W N 1.130 122.426 121.300 -0.007 0.000 2.335 315 W HA -0.249 4.411 4.660 0.000 0.000 0.311 315 W C 1.543 178.060 176.519 -0.004 0.000 1.213 315 W CA 1.782 59.109 57.345 -0.030 0.000 1.274 315 W CB -0.334 29.116 29.460 -0.017 0.000 1.148 315 W HN 0.371 nan 8.180 nan 0.000 0.498 316 N N 0.650 119.260 118.700 -0.151 0.000 2.149 316 N HA -0.219 4.521 4.740 0.000 0.000 0.188 316 N C 1.775 177.114 175.510 -0.286 0.000 1.019 316 N CA 2.348 55.204 53.050 -0.323 0.000 0.857 316 N CB -0.921 37.489 38.487 -0.128 0.000 0.997 316 N HN 0.329 nan 8.380 nan 0.000 0.426 317 M N -0.173 119.327 119.600 -0.168 0.000 2.229 317 M HA -0.054 4.426 4.480 0.000 0.000 0.264 317 M C 1.836 178.067 176.300 -0.115 0.000 1.063 317 M CA 0.975 56.184 55.300 -0.153 0.000 1.114 317 M CB 0.018 32.569 32.600 -0.082 0.000 1.387 317 M HN 0.078 nan 8.290 nan 0.000 0.420 318 V N -3.643 116.178 119.914 -0.154 0.000 3.565 318 V HA 0.318 4.438 4.120 0.000 0.000 0.260 318 V C 2.268 178.174 176.094 -0.314 0.000 1.231 318 V CA 0.704 62.913 62.300 -0.151 0.000 1.100 318 V CB -0.949 30.769 31.823 -0.174 0.000 0.807 318 V HN 0.250 nan 8.190 nan 0.000 0.454 319 A N 2.265 124.679 122.820 -0.677 0.000 1.927 319 A HA -0.314 4.006 4.320 0.000 0.000 0.220 319 A C 2.255 179.625 177.584 -0.356 0.000 1.185 319 A CA 2.397 53.810 52.037 -1.041 0.000 0.639 319 A CB -1.286 16.833 19.000 -1.468 0.000 0.820 319 A HN 0.969 nan 8.150 nan 0.000 0.451 320 H N 0.392 119.294 119.070 -0.280 0.000 2.489 320 H HA -0.075 4.481 4.556 0.000 0.000 0.293 320 H C 0.906 176.204 175.328 -0.049 0.000 1.066 320 H CA 1.473 57.444 56.048 -0.129 0.000 1.305 320 H CB -0.272 29.423 29.762 -0.112 0.000 1.386 320 H HN 0.746 nan 8.280 nan 0.000 0.551 321 E N 0.174 119.983 120.200 -0.652 0.000 2.789 321 E HA 0.179 4.529 4.350 0.000 0.000 0.208 321 E C -0.268 176.242 176.600 -0.151 0.000 0.988 321 E CA -0.516 55.637 56.400 -0.411 0.000 1.092 321 E CB -0.695 28.710 29.700 -0.492 0.000 1.066 321 E HN 0.205 nan 8.360 nan 0.000 0.465 322 C N 3.591 122.857 119.300 -0.057 0.000 2.657 322 C HA 0.207 4.667 4.460 0.000 0.000 0.420 322 C C -1.641 173.390 174.990 0.068 0.000 1.323 322 C CA -1.250 57.834 59.018 0.109 0.000 1.894 322 C CB 0.038 27.972 27.740 0.323 0.000 2.681 322 C HN 0.418 nan 8.230 nan 0.000 0.613 323 P HA 0.151 nan 4.420 nan 0.000 0.274 323 P C -0.886 176.381 177.300 -0.055 0.000 1.231 323 P CA -0.119 62.954 63.100 -0.044 0.000 0.790 323 P CB 0.448 32.066 31.700 -0.136 0.000 0.951 324 N N 1.264 119.831 118.700 -0.221 0.000 2.475 324 N HA -0.019 4.721 4.740 0.000 0.000 0.267 324 N C 1.142 176.407 175.510 -0.408 0.000 1.169 324 N CA -0.039 52.686 53.050 -0.541 0.000 0.947 324 N CB -0.152 37.744 38.487 -0.985 0.000 1.061 324 N HN 0.506 nan 8.380 nan 0.000 0.466 325 Y N 1.723 121.876 120.300 -0.244 0.000 2.497 325 Y HA 0.046 4.596 4.550 -0.000 0.000 0.292 325 Y C 0.099 176.068 175.900 0.115 0.000 1.137 325 Y CA -0.034 58.085 58.100 0.032 0.000 1.285 325 Y CB -0.465 38.115 38.460 0.201 0.000 0.991 325 Y HN 0.315 nan 8.280 nan 0.000 0.556 326 F N 0.064 119.871 119.950 -0.239 0.000 2.538 326 F HA 0.884 5.411 4.527 0.000 0.000 0.325 326 F C -0.262 175.508 175.800 -0.050 0.000 1.066 326 F CA -2.291 55.605 58.000 -0.173 0.000 0.946 326 F CB 1.337 40.061 39.000 -0.460 0.000 1.199 326 F HN -0.269 nan 8.300 nan 0.000 0.473 327 R N 0.000 120.601 120.500 0.169 0.000 2.786 327 R HA 0.000 4.340 4.340 0.000 0.000 0.208 327 R CA 0.000 56.185 56.100 0.142 0.000 0.921 327 R CB 0.000 30.372 30.300 0.121 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535