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 3ai4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKGEELFTG VVPILVELDG DVNGHKFSVS GEGEGDATYG KLTLKFICTT DATA SEQUENCE GKLPVPWPTL VTTFXXXVQC FARYPDHMKQ HDFFKSAMPE GYVQERTIFF DATA SEQUENCE KDDGNYKTRA EVKFEGDTLV NRIELKGIDF KEDGNILGHK LEYNYNSHNV DATA SEQUENCE YIMADKQKNG IKVNFKIRHN IEDGSVQLAD HYQQNTPIGD GPVLLPDNHY DATA SEQUENCE LSTQSALSKD PNEKRDHMVL LEFVTAAGIT XXXXXXXXXX XXKLPFPPDI DATA SEQUENCE DPQVFYELPE EVQKELMAEW E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.254 176.300 -0.076 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.073 0.000 0.988 1 M CB 0.000 32.536 32.600 -0.106 0.000 1.302 2 S N -0.347 115.314 115.700 -0.066 0.000 2.588 2 S HA 0.613 5.086 4.470 0.004 0.000 0.275 2 S C 0.314 174.893 174.600 -0.036 0.000 1.130 2 S CA -0.740 57.423 58.200 -0.061 0.000 0.855 2 S CB 2.942 66.091 63.200 -0.085 0.000 1.116 2 S HN 0.174 nan 8.310 nan 0.000 0.472 3 K N 0.834 121.214 120.400 -0.033 0.000 2.155 3 K HA 0.052 4.375 4.320 0.004 0.000 0.203 3 K C 2.146 178.738 176.600 -0.012 0.000 1.052 3 K CA 1.195 57.466 56.287 -0.027 0.000 0.948 3 K CB -0.704 31.775 32.500 -0.035 0.000 0.728 3 K HN 0.790 nan 8.250 nan 0.000 0.448 4 G N 1.609 110.411 108.800 0.004 0.000 2.450 4 G HA2 -0.311 3.652 3.960 0.004 0.000 0.220 4 G HA3 -0.311 3.652 3.960 0.004 0.000 0.220 4 G C 1.288 176.297 174.900 0.183 0.000 1.130 4 G CA 0.734 45.879 45.100 0.075 0.000 0.760 4 G HN 0.380 nan 8.290 nan 0.000 0.557 5 E N 0.527 120.789 120.200 0.104 0.000 2.130 5 E HA -0.212 4.141 4.350 0.004 0.000 0.196 5 E C 2.231 178.933 176.600 0.169 0.000 0.998 5 E CA 1.314 57.789 56.400 0.126 0.000 0.806 5 E CB -0.122 29.590 29.700 0.021 0.000 0.738 5 E HN 0.648 nan 8.360 nan 0.000 0.459 6 E N -0.051 120.194 120.200 0.075 0.000 2.338 6 E HA -0.142 4.211 4.350 0.004 0.000 0.197 6 E C 1.884 178.474 176.600 -0.017 0.000 1.007 6 E CA 0.489 56.904 56.400 0.025 0.000 0.849 6 E CB 0.010 29.698 29.700 -0.020 0.000 0.774 6 E HN 0.379 nan 8.360 nan 0.000 0.506 7 L N -0.429 120.757 121.223 -0.061 0.000 2.554 7 L HA 0.034 4.377 4.340 0.004 0.000 0.226 7 L C 0.847 177.479 176.870 -0.398 0.000 1.137 7 L CA 0.338 54.974 54.840 -0.341 0.000 0.863 7 L CB 0.117 41.768 42.059 -0.680 0.000 0.985 7 L HN 0.094 nan 8.230 nan 0.000 0.451 8 F N -1.391 118.601 119.950 0.069 0.000 2.698 8 F HA 0.065 4.595 4.527 0.004 0.000 0.304 8 F C 2.098 177.977 175.800 0.130 0.000 1.108 8 F CA 0.043 58.126 58.000 0.138 0.000 1.263 8 F CB 0.015 39.065 39.000 0.083 0.000 1.013 8 F HN -0.024 nan 8.300 nan 0.000 0.532 9 T N -2.913 111.745 114.554 0.173 0.000 3.088 9 T HA 0.302 4.655 4.350 0.004 0.000 0.259 9 T C 1.202 175.981 174.700 0.132 0.000 1.122 9 T CA 0.657 62.839 62.100 0.136 0.000 1.095 9 T CB -0.059 68.855 68.868 0.078 0.000 0.930 9 T HN 0.186 nan 8.240 nan 0.000 0.508 10 G N 0.506 109.386 108.800 0.133 0.000 3.119 10 G HA2 0.576 4.538 3.960 0.004 0.000 0.206 10 G HA3 0.576 4.538 3.960 0.004 0.000 0.206 10 G C -1.233 173.767 174.900 0.167 0.000 1.313 10 G CA -0.717 44.460 45.100 0.128 0.000 1.010 10 G HN 0.203 nan 8.290 nan 0.000 0.578 11 V N 0.434 120.421 119.914 0.122 0.000 2.432 11 V HA 0.420 4.542 4.120 0.004 0.000 0.275 11 V C -0.212 175.937 176.094 0.093 0.000 1.043 11 V CA -0.381 61.978 62.300 0.098 0.000 0.925 11 V CB 1.079 32.929 31.823 0.045 0.000 0.985 11 V HN 0.372 nan 8.190 nan 0.000 0.466 12 V N 8.132 128.119 119.914 0.121 0.000 2.417 12 V HA 0.413 4.536 4.120 0.004 0.000 0.291 12 V C -2.246 173.871 176.094 0.039 0.000 1.024 12 V CA -2.016 60.374 62.300 0.151 0.000 0.861 12 V CB 1.945 33.986 31.823 0.363 0.000 0.985 12 V HN 0.725 nan 8.190 nan 0.000 0.436 13 P HA 0.418 nan 4.420 nan 0.000 0.271 13 P C -0.812 176.467 177.300 -0.035 0.000 1.218 13 P CA -0.019 63.063 63.100 -0.031 0.000 0.780 13 P CB 0.847 32.537 31.700 -0.016 0.000 0.901 14 I N 1.972 122.492 120.570 -0.083 0.000 2.608 14 I HA 0.406 4.579 4.170 0.004 0.000 0.295 14 I C -0.284 175.787 176.117 -0.076 0.000 1.049 14 I CA -0.841 60.418 61.300 -0.068 0.000 1.063 14 I CB 1.860 39.799 38.000 -0.103 0.000 1.248 14 I HN 0.055 nan 8.210 nan 0.000 0.424 15 L N 5.940 127.137 121.223 -0.044 0.000 2.362 15 L HA 0.710 5.053 4.340 0.004 0.000 0.271 15 L C -1.038 175.838 176.870 0.011 0.000 1.002 15 L CA -0.950 53.869 54.840 -0.036 0.000 0.818 15 L CB 2.339 44.385 42.059 -0.022 0.000 1.298 15 L HN 0.236 nan 8.230 nan 0.000 0.420 16 V N 1.823 121.755 119.914 0.031 0.000 2.656 16 V HA 0.541 4.664 4.120 0.004 0.000 0.307 16 V C -0.727 175.444 176.094 0.128 0.000 1.051 16 V CA -0.703 61.674 62.300 0.130 0.000 0.893 16 V CB 2.180 34.161 31.823 0.262 0.000 0.999 16 V HN 0.625 nan 8.190 nan 0.000 0.426 17 E N 3.939 124.228 120.200 0.147 0.000 2.246 17 E HA 0.589 4.942 4.350 0.004 0.000 0.266 17 E C -1.379 175.320 176.600 0.164 0.000 0.880 17 E CA -0.506 55.974 56.400 0.133 0.000 0.762 17 E CB 3.183 32.932 29.700 0.081 0.000 1.180 17 E HN 0.623 nan 8.360 nan 0.000 0.416 18 L N 2.388 123.721 121.223 0.184 0.000 2.410 18 L HA 0.484 4.827 4.340 0.004 0.000 0.270 18 L C -1.283 175.597 176.870 0.016 0.000 0.983 18 L CA -0.519 54.412 54.840 0.151 0.000 0.822 18 L CB 1.543 43.801 42.059 0.331 0.000 1.285 18 L HN 0.249 nan 8.230 nan 0.000 0.409 19 D N 4.083 124.434 120.400 -0.082 0.000 2.308 19 D HA 0.595 5.237 4.640 0.004 0.000 0.242 19 D C -0.352 175.717 176.300 -0.386 0.000 1.059 19 D CA -0.053 53.823 54.000 -0.206 0.000 0.830 19 D CB 2.244 42.968 40.800 -0.126 0.000 1.161 19 D HN 0.736 nan 8.370 nan 0.000 0.494 20 G N 0.700 109.039 108.800 -0.769 0.000 2.519 20 G HA2 0.480 4.442 3.960 0.004 0.000 0.307 20 G HA3 0.480 4.442 3.960 0.004 0.000 0.307 20 G C -1.437 172.959 174.900 -0.840 0.000 1.266 20 G CA -0.476 43.953 45.100 -1.119 0.000 0.970 20 G HN 0.302 nan 8.290 nan 0.000 0.481 21 D N 0.379 120.534 120.400 -0.409 0.000 2.616 21 D HA 0.391 5.034 4.640 0.004 0.000 0.238 21 D C -1.346 174.974 176.300 0.033 0.000 1.354 21 D CA -0.284 53.645 54.000 -0.119 0.000 0.970 21 D CB 1.903 42.646 40.800 -0.095 0.000 1.369 21 D HN 0.216 nan 8.370 nan 0.000 0.585 22 V N 4.633 124.654 119.914 0.179 0.000 2.407 22 V HA 0.336 4.458 4.120 0.004 0.000 0.291 22 V C 0.279 176.455 176.094 0.137 0.000 1.018 22 V CA -0.793 61.609 62.300 0.169 0.000 0.842 22 V CB 1.253 33.135 31.823 0.100 0.000 0.996 22 V HN 0.699 nan 8.190 nan 0.000 0.426 23 N N 4.011 122.791 118.700 0.133 0.000 2.708 23 N HA -0.222 4.521 4.740 0.004 0.000 0.249 23 N C 1.168 176.526 175.510 -0.253 0.000 1.097 23 N CA 1.925 54.982 53.050 0.010 0.000 0.710 23 N CB -1.015 37.523 38.487 0.086 0.000 1.032 23 N HN 1.472 nan 8.380 nan 0.000 0.551 24 G N -2.019 106.692 108.800 -0.149 0.000 2.199 24 G HA2 -0.324 3.639 3.960 0.004 0.000 0.254 24 G HA3 -0.324 3.639 3.960 0.004 0.000 0.254 24 G C -0.298 174.499 174.900 -0.171 0.000 0.982 24 G CA 0.341 45.337 45.100 -0.172 0.000 0.632 24 G HN 0.657 nan 8.290 nan 0.000 0.529 25 H N 1.682 120.791 119.070 0.066 0.000 2.864 25 H HA 0.359 4.918 4.556 0.004 0.000 0.281 25 H C 0.390 175.816 175.328 0.163 0.000 1.093 25 H CA 0.062 56.161 56.048 0.085 0.000 1.453 25 H CB 0.787 30.579 29.762 0.051 0.000 1.462 25 H HN 0.179 nan 8.280 nan 0.000 0.480 26 K N 4.330 124.860 120.400 0.217 0.000 2.143 26 K HA 0.369 4.692 4.320 0.004 0.000 0.272 26 K C 0.050 176.801 176.600 0.251 0.000 1.001 26 K CA -0.500 55.865 56.287 0.130 0.000 0.915 26 K CB 1.235 33.756 32.500 0.035 0.000 1.047 26 K HN 0.536 nan 8.250 nan 0.000 0.458 27 F N -2.547 117.394 119.950 -0.015 0.000 2.713 27 F HA 0.573 5.104 4.527 0.006 0.000 0.311 27 F C -0.863 174.937 175.800 -0.000 0.000 1.141 27 F CA -0.987 57.003 58.000 -0.016 0.000 0.939 27 F CB 1.512 40.478 39.000 -0.056 0.000 1.325 27 F HN 0.217 nan 8.300 nan 0.000 0.453 28 S N 0.946 116.746 115.700 0.166 0.000 2.548 28 S HA 0.830 5.302 4.470 0.004 0.000 0.286 28 S C -1.418 173.327 174.600 0.243 0.000 1.098 28 S CA -0.775 57.487 58.200 0.103 0.000 0.930 28 S CB 2.170 65.408 63.200 0.063 0.000 1.070 28 S HN 0.632 nan 8.310 nan 0.000 0.480 29 V N 2.007 122.078 119.914 0.261 0.000 2.709 29 V HA 0.622 4.744 4.120 0.004 0.000 0.308 29 V C -0.482 175.751 176.094 0.233 0.000 1.062 29 V CA -0.587 61.908 62.300 0.325 0.000 0.901 29 V CB 2.197 34.310 31.823 0.483 0.000 1.003 29 V HN 0.873 nan 8.190 nan 0.000 0.425 30 S N 1.993 117.808 115.700 0.192 0.000 2.501 30 S HA 0.897 5.369 4.470 0.004 0.000 0.301 30 S C 0.146 174.792 174.600 0.078 0.000 1.096 30 S CA -0.437 57.834 58.200 0.117 0.000 1.063 30 S CB 1.921 65.161 63.200 0.067 0.000 1.042 30 S HN 1.154 nan 8.310 nan 0.000 0.494 31 G N 1.060 109.854 108.800 -0.009 0.000 2.619 31 G HA2 0.745 4.708 3.960 0.004 0.000 0.296 31 G HA3 0.745 4.708 3.960 0.004 0.000 0.296 31 G C -1.670 173.059 174.900 -0.286 0.000 1.334 31 G CA -0.841 44.076 45.100 -0.306 0.000 0.934 31 G HN 0.700 nan 8.290 nan 0.000 0.476 32 E N -0.580 119.382 120.200 -0.397 0.000 2.390 32 E HA 0.789 5.141 4.350 0.004 0.000 0.277 32 E C -0.129 176.280 176.600 -0.317 0.000 0.939 32 E CA -0.738 55.498 56.400 -0.273 0.000 0.769 32 E CB 2.094 31.686 29.700 -0.180 0.000 1.251 32 E HN 1.385 nan 8.360 nan 0.000 0.450 33 G N 1.023 109.679 108.800 -0.240 0.000 2.512 33 G HA2 0.344 4.307 3.960 0.004 0.000 0.181 33 G HA3 0.344 4.307 3.960 0.004 0.000 0.181 33 G C -1.634 173.141 174.900 -0.208 0.000 1.173 33 G CA -0.087 44.873 45.100 -0.234 0.000 0.988 33 G HN 0.883 nan 8.290 nan 0.000 0.485 34 E N -1.169 118.882 120.200 -0.249 0.000 2.407 34 E HA 0.599 4.951 4.350 0.004 0.000 0.279 34 E C -0.643 175.695 176.600 -0.436 0.000 1.012 34 E CA -0.770 55.465 56.400 -0.276 0.000 0.800 34 E CB 1.711 31.306 29.700 -0.175 0.000 1.276 34 E HN 1.303 nan 8.360 nan 0.000 0.452 35 G N 0.504 108.922 108.800 -0.638 0.000 2.524 35 G HA2 0.482 4.445 3.960 0.004 0.000 0.310 35 G HA3 0.482 4.445 3.960 0.004 0.000 0.310 35 G C -1.527 173.215 174.900 -0.263 0.000 1.279 35 G CA -0.459 44.061 45.100 -0.968 0.000 0.974 35 G HN 0.430 nan 8.290 nan 0.000 0.484 36 D N 1.259 121.665 120.400 0.010 0.000 2.363 36 D HA 0.424 5.066 4.640 0.004 0.000 0.258 36 D C 1.101 177.620 176.300 0.364 0.000 1.259 36 D CA -0.193 53.957 54.000 0.250 0.000 0.921 36 D CB 1.282 42.208 40.800 0.210 0.000 1.201 36 D HN 0.367 nan 8.370 nan 0.000 0.524 37 A N 2.069 125.175 122.820 0.476 0.000 2.121 37 A HA -0.082 4.241 4.320 0.004 0.000 0.218 37 A C 1.927 179.646 177.584 0.225 0.000 1.154 37 A CA 1.268 53.529 52.037 0.374 0.000 0.679 37 A CB -0.197 19.019 19.000 0.360 0.000 0.795 37 A HN 0.500 nan 8.150 nan 0.000 0.458 38 T N -1.386 113.278 114.554 0.184 0.000 2.833 38 T HA -0.125 4.227 4.350 0.004 0.000 0.269 38 T C 1.201 175.786 174.700 -0.191 0.000 1.054 38 T CA 1.634 63.718 62.100 -0.027 0.000 1.135 38 T CB -0.356 68.461 68.868 -0.086 0.000 0.869 38 T HN 0.669 nan 8.240 nan 0.000 0.466 39 Y N 0.001 120.385 120.300 0.141 0.000 2.449 39 Y HA 0.406 4.958 4.550 0.004 0.000 0.254 39 Y C 1.822 177.834 175.900 0.187 0.000 1.140 39 Y CA -0.290 57.901 58.100 0.151 0.000 1.272 39 Y CB 0.214 38.774 38.460 0.167 0.000 1.114 39 Y HN 0.258 nan 8.280 nan 0.000 0.525 40 G N 1.334 110.305 108.800 0.286 0.000 2.198 40 G HA2 -0.338 3.625 3.960 0.004 0.000 0.260 40 G HA3 -0.338 3.625 3.960 0.004 0.000 0.260 40 G C 0.123 175.144 174.900 0.202 0.000 1.025 40 G CA 0.375 45.618 45.100 0.238 0.000 0.769 40 G HN 0.341 nan 8.290 nan 0.000 0.507 41 K N -0.390 120.098 120.400 0.147 0.000 2.182 41 K HA 0.751 5.074 4.320 0.004 0.000 0.262 41 K C -0.793 175.679 176.600 -0.214 0.000 0.957 41 K CA -1.145 55.046 56.287 -0.159 0.000 0.842 41 K CB 1.077 33.507 32.500 -0.118 0.000 1.099 41 K HN 0.277 nan 8.250 nan 0.000 0.438 42 L N 3.113 124.138 121.223 -0.329 0.000 2.386 42 L HA 0.542 4.885 4.340 0.004 0.000 0.271 42 L C -1.345 175.345 176.870 -0.300 0.000 0.993 42 L CA 0.059 54.718 54.840 -0.302 0.000 0.819 42 L CB 2.128 44.074 42.059 -0.189 0.000 1.294 42 L HN 0.767 nan 8.230 nan 0.000 0.414 43 T N 3.397 117.785 114.554 -0.276 0.000 2.881 43 T HA 0.779 5.131 4.350 0.004 0.000 0.291 43 T C -0.725 173.827 174.700 -0.246 0.000 0.990 43 T CA -0.584 61.377 62.100 -0.232 0.000 0.976 43 T CB 0.863 69.606 68.868 -0.208 0.000 0.970 43 T HN 0.563 nan 8.240 nan 0.000 0.438 44 L N 1.882 122.952 121.223 -0.255 0.000 2.434 44 L HA 0.683 5.026 4.340 0.004 0.000 0.260 44 L C -0.596 175.953 176.870 -0.536 0.000 0.983 44 L CA -1.025 53.544 54.840 -0.451 0.000 0.820 44 L CB 2.863 44.596 42.059 -0.544 0.000 1.361 44 L HN 0.653 nan 8.230 nan 0.000 0.410 45 K N 1.899 121.884 120.400 -0.692 0.000 2.397 45 K HA 0.671 4.994 4.320 0.004 0.000 0.253 45 K C -1.831 174.313 176.600 -0.760 0.000 0.932 45 K CA -0.419 55.548 56.287 -0.534 0.000 0.795 45 K CB 1.448 33.779 32.500 -0.281 0.000 1.159 45 K HN 0.301 nan 8.250 nan 0.000 0.424 46 F N 4.091 123.897 119.950 -0.241 0.000 2.508 46 F HA 0.544 5.073 4.527 0.003 0.000 0.325 46 F C 0.005 175.725 175.800 -0.134 0.000 1.090 46 F CA -0.834 57.018 58.000 -0.246 0.000 0.945 46 F CB 1.524 40.286 39.000 -0.396 0.000 1.156 46 F HN 0.211 nan 8.300 nan 0.000 0.463 47 I N 2.024 122.723 120.570 0.214 0.000 2.498 47 I HA 0.243 4.415 4.170 0.004 0.000 0.290 47 I C -0.914 175.450 176.117 0.411 0.000 1.032 47 I CA -0.819 60.641 61.300 0.267 0.000 1.073 47 I CB 1.924 40.001 38.000 0.129 0.000 1.251 47 I HN 0.590 nan 8.210 nan 0.000 0.426 48 C N 5.252 124.862 119.300 0.518 0.000 2.540 48 C HA 0.189 4.651 4.460 0.004 0.000 0.377 48 C C 1.796 176.927 174.990 0.234 0.000 1.274 48 C CA -0.093 59.150 59.018 0.375 0.000 1.718 48 C CB -0.665 27.254 27.740 0.298 0.000 2.391 48 C HN 0.962 nan 8.230 nan 0.000 0.565 49 T N 0.794 115.464 114.554 0.193 0.000 3.100 49 T HA -0.041 4.311 4.350 0.004 0.000 0.253 49 T C 1.219 175.984 174.700 0.108 0.000 1.118 49 T CA 1.116 63.293 62.100 0.129 0.000 1.058 49 T CB -0.335 68.597 68.868 0.105 0.000 0.953 49 T HN 0.835 nan 8.240 nan 0.000 0.515 50 T N -2.251 112.378 114.554 0.125 0.000 3.060 50 T HA 0.614 4.967 4.350 0.004 0.000 0.249 50 T C 1.273 176.023 174.700 0.084 0.000 1.079 50 T CA 0.188 62.350 62.100 0.103 0.000 1.013 50 T CB 0.251 69.194 68.868 0.124 0.000 0.975 50 T HN 0.811 nan 8.240 nan 0.000 0.518 51 G N 1.391 110.242 108.800 0.084 0.000 2.217 51 G HA2 0.048 4.011 3.960 0.004 0.000 0.173 51 G HA3 0.048 4.011 3.960 0.004 0.000 0.173 51 G C -1.388 173.544 174.900 0.054 0.000 1.324 51 G CA -0.554 44.581 45.100 0.058 0.000 1.225 51 G HN 0.506 nan 8.290 nan 0.000 0.494 52 K N 0.233 120.638 120.400 0.009 0.000 2.218 52 K HA 0.620 4.943 4.320 0.004 0.000 0.276 52 K C -0.218 176.312 176.600 -0.116 0.000 1.022 52 K CA -0.662 55.605 56.287 -0.033 0.000 0.946 52 K CB 1.166 33.626 32.500 -0.067 0.000 1.000 52 K HN 0.542 nan 8.250 nan 0.000 0.468 53 L N 6.585 127.676 121.223 -0.219 0.000 2.367 53 L HA 0.224 4.567 4.340 0.004 0.000 0.275 53 L C -1.828 174.782 176.870 -0.433 0.000 1.129 53 L CA -1.218 53.325 54.840 -0.496 0.000 0.839 53 L CB 1.056 42.587 42.059 -0.880 0.000 1.133 53 L HN 0.661 nan 8.230 nan 0.000 0.453 54 P HA 0.039 nan 4.420 nan 0.000 0.255 54 P C -0.464 176.523 177.300 -0.522 0.000 1.248 54 P CA 0.375 63.234 63.100 -0.401 0.000 0.807 54 P CB 0.159 31.628 31.700 -0.385 0.000 1.150 55 V N -5.015 114.514 119.914 -0.642 0.000 3.141 55 V HA 0.732 4.854 4.120 0.004 0.000 0.312 55 V C -3.200 172.606 176.094 -0.479 0.000 1.157 55 V CA -3.351 58.556 62.300 -0.654 0.000 1.041 55 V CB 1.401 32.866 31.823 -0.596 0.000 1.071 55 V HN -0.350 nan 8.190 nan 0.000 0.441 56 P HA 0.257 nan 4.420 nan 0.000 0.276 56 P C -0.199 177.057 177.300 -0.072 0.000 1.230 56 P CA 0.111 63.151 63.100 -0.100 0.000 0.776 56 P CB 0.502 32.159 31.700 -0.072 0.000 0.888 57 W N 4.391 125.757 121.300 0.109 0.000 2.305 57 W HA -0.155 4.507 4.660 0.003 0.000 0.308 57 W C -0.710 175.890 176.519 0.135 0.000 1.226 57 W CA 1.514 58.952 57.345 0.155 0.000 1.253 57 W CB -2.347 27.294 29.460 0.302 0.000 1.146 57 W HN 0.547 nan 8.180 nan 0.000 0.507 58 P HA -0.142 nan 4.420 nan 0.000 0.223 58 P C 1.571 179.096 177.300 0.375 0.000 1.151 58 P CA 2.383 65.712 63.100 0.381 0.000 0.787 58 P CB -0.476 31.444 31.700 0.366 0.000 0.788 59 T N -3.664 110.966 114.554 0.127 0.000 3.051 59 T HA -0.021 4.332 4.350 0.004 0.000 0.269 59 T C 1.380 176.286 174.700 0.342 0.000 1.127 59 T CA 0.872 63.093 62.100 0.202 0.000 1.107 59 T CB -0.915 67.958 68.868 0.008 0.000 0.898 59 T HN 0.089 nan 8.240 nan 0.000 0.517 60 L N 0.241 121.534 121.223 0.117 0.000 2.693 60 L HA 0.290 4.632 4.340 0.004 0.000 0.235 60 L C 2.338 179.018 176.870 -0.317 0.000 1.127 60 L CA -0.189 54.508 54.840 -0.239 0.000 0.914 60 L CB 0.037 41.723 42.059 -0.622 0.000 1.193 60 L HN 0.088 nan 8.230 nan 0.000 0.502 61 V N 0.578 120.516 119.914 0.041 0.000 2.255 61 V HA -0.324 3.799 4.120 0.004 0.000 0.247 61 V C 2.785 178.897 176.094 0.030 0.000 1.051 61 V CA 2.800 65.105 62.300 0.008 0.000 1.018 61 V CB -0.942 30.733 31.823 -0.247 0.000 0.641 61 V HN 0.683 nan 8.190 nan 0.000 0.445 62 T N -3.302 111.337 114.554 0.141 0.000 2.915 62 T HA -0.187 4.165 4.350 0.004 0.000 0.269 62 T C 1.725 176.531 174.700 0.178 0.000 1.071 62 T CA 1.903 64.121 62.100 0.197 0.000 1.132 62 T CB -0.573 68.523 68.868 0.380 0.000 0.878 62 T HN 0.462 nan 8.240 nan 0.000 0.479 63 T N 1.285 115.876 114.554 0.063 0.000 2.812 63 T HA 0.222 4.575 4.350 0.004 0.000 0.264 63 T C 0.477 175.218 174.700 0.069 0.000 1.042 63 T CA 0.397 62.501 62.100 0.005 0.000 1.140 63 T CB -0.344 68.419 68.868 -0.175 0.000 0.870 63 T HN 0.272 nan 8.240 nan 0.000 0.445 69 Q N 0.468 120.214 119.800 -0.089 0.000 2.488 69 Q HA -0.061 4.282 4.340 0.004 0.000 0.211 69 Q C 2.084 177.730 176.000 -0.591 0.000 0.967 69 Q CA 1.618 57.111 55.803 -0.517 0.000 0.926 69 Q CB 0.020 28.097 28.738 -1.103 0.000 0.992 69 Q HN 1.127 nan 8.270 nan 0.000 0.506 70 C N -1.272 117.839 119.300 -0.313 0.000 2.422 70 C HA -0.034 4.429 4.460 0.004 0.000 0.286 70 C C 1.649 176.198 174.990 -0.734 0.000 1.412 70 C CA -0.221 58.505 59.018 -0.486 0.000 1.786 70 C CB -1.416 25.991 27.740 -0.554 0.000 1.835 70 C HN 0.265 nan 8.230 nan 0.000 0.533 71 F N 2.009 121.891 119.950 -0.113 0.000 2.797 71 F HA 0.426 4.955 4.527 0.003 0.000 0.302 71 F C 1.812 177.616 175.800 0.006 0.000 1.130 71 F CA 0.042 58.037 58.000 -0.008 0.000 1.387 71 F CB -0.781 38.260 39.000 0.068 0.000 1.107 71 F HN 0.200 nan 8.300 nan 0.000 0.577 72 A N 1.269 124.140 122.820 0.085 0.000 2.498 72 A HA 0.124 4.447 4.320 0.004 0.000 0.239 72 A C 0.783 178.465 177.584 0.163 0.000 1.068 72 A CA -0.375 51.722 52.037 0.100 0.000 0.766 72 A CB 0.020 19.065 19.000 0.075 0.000 1.003 72 A HN 0.380 nan 8.150 nan 0.000 0.497 73 R N 2.078 122.640 120.500 0.104 0.000 2.248 73 R HA 0.273 4.615 4.340 0.004 0.000 0.328 73 R C -1.609 174.698 176.300 0.012 0.000 1.067 73 R CA -0.043 56.113 56.100 0.093 0.000 0.924 73 R CB 0.066 30.404 30.300 0.064 0.000 1.013 73 R HN 0.663 nan 8.270 nan 0.000 0.454 74 Y N 6.428 126.710 120.300 -0.031 0.000 2.341 74 Y HA 0.294 4.847 4.550 0.004 0.000 0.340 74 Y C -1.739 174.102 175.900 -0.098 0.000 0.997 74 Y CA -2.353 55.703 58.100 -0.074 0.000 1.149 74 Y CB 1.294 39.711 38.460 -0.071 0.000 1.171 74 Y HN 0.605 nan 8.280 nan 0.000 0.494 75 P HA -0.017 nan 4.420 nan 0.000 0.268 75 P C 0.273 177.524 177.300 -0.081 0.000 1.208 75 P CA 0.085 63.136 63.100 -0.083 0.000 0.777 75 P CB 0.939 32.550 31.700 -0.149 0.000 0.875 76 D N 0.466 120.869 120.400 0.005 0.000 2.149 76 D HA -0.218 4.424 4.640 0.004 0.000 0.194 76 D C 1.589 177.902 176.300 0.022 0.000 1.001 76 D CA 1.540 55.554 54.000 0.024 0.000 0.849 76 D CB -0.649 40.184 40.800 0.055 0.000 0.939 76 D HN 0.630 nan 8.370 nan 0.000 0.449 77 H N -0.669 118.422 119.070 0.034 0.000 2.561 77 H HA 0.052 4.611 4.556 0.005 0.000 0.278 77 H C 1.247 176.625 175.328 0.083 0.000 1.014 77 H CA 0.571 56.645 56.048 0.042 0.000 1.211 77 H CB -0.303 29.478 29.762 0.032 0.000 1.365 77 H HN 0.229 nan 8.280 nan 0.000 0.594 78 M N 0.216 119.638 119.600 -0.297 0.000 2.306 78 M HA 0.125 4.607 4.480 0.004 0.000 0.292 78 M C 1.183 177.523 176.300 0.067 0.000 1.018 78 M CA -0.231 55.037 55.300 -0.053 0.000 1.007 78 M CB 0.666 33.154 32.600 -0.186 0.000 1.510 78 M HN -0.078 nan 8.290 nan 0.000 0.537 79 K N 1.256 121.641 120.400 -0.024 0.000 2.211 79 K HA -0.136 4.187 4.320 0.004 0.000 0.204 79 K C 1.847 178.331 176.600 -0.194 0.000 1.047 79 K CA 1.057 57.293 56.287 -0.084 0.000 0.935 79 K CB -0.299 32.161 32.500 -0.065 0.000 0.728 79 K HN 0.537 nan 8.250 nan 0.000 0.452 80 Q N 0.175 119.822 119.800 -0.254 0.000 2.482 80 Q HA -0.103 4.240 4.340 0.004 0.000 0.209 80 Q C 0.364 176.031 176.000 -0.557 0.000 0.961 80 Q CA 1.102 56.676 55.803 -0.382 0.000 0.945 80 Q CB -0.067 28.436 28.738 -0.392 0.000 1.012 80 Q HN 0.436 nan 8.270 nan 0.000 0.515 81 H N 0.204 119.180 119.070 -0.157 0.000 2.592 81 H HA 0.199 4.758 4.556 0.004 0.000 0.279 81 H C -0.539 174.624 175.328 -0.275 0.000 1.089 81 H CA -0.237 55.712 56.048 -0.166 0.000 1.150 81 H CB 0.661 30.279 29.762 -0.239 0.000 1.575 81 H HN 0.226 nan 8.280 nan 0.000 0.547 82 D N 0.903 121.026 120.400 -0.462 0.000 2.494 82 D HA -0.047 4.596 4.640 0.004 0.000 0.217 82 D C 1.054 177.151 176.300 -0.338 0.000 1.153 82 D CA -0.553 52.982 54.000 -0.775 0.000 0.954 82 D CB -0.349 39.773 40.800 -1.128 0.000 1.034 82 D HN 0.051 nan 8.370 nan 0.000 0.518 83 F N 3.297 123.016 119.950 -0.384 0.000 2.126 83 F HA -0.178 4.351 4.527 0.004 0.000 0.299 83 F C 1.172 176.763 175.800 -0.348 0.000 1.096 83 F CA 1.523 59.282 58.000 -0.400 0.000 1.255 83 F CB -0.219 38.434 39.000 -0.579 0.000 0.997 83 F HN 0.242 nan 8.300 nan 0.000 0.479 84 F N 0.957 120.803 119.950 -0.173 0.000 2.102 84 F HA -0.132 4.397 4.527 0.004 0.000 0.298 84 F C 2.366 178.038 175.800 -0.213 0.000 1.105 84 F CA 1.722 59.602 58.000 -0.200 0.000 1.239 84 F CB -0.978 37.992 39.000 -0.050 0.000 0.991 84 F HN -0.152 nan 8.300 nan 0.000 0.474 85 K N 0.232 120.549 120.400 -0.138 0.000 2.211 85 K HA -0.104 4.219 4.320 0.004 0.000 0.203 85 K C 2.247 178.796 176.600 -0.084 0.000 1.050 85 K CA 1.407 57.580 56.287 -0.190 0.000 0.945 85 K CB -0.398 31.916 32.500 -0.309 0.000 0.732 85 K HN 0.324 nan 8.250 nan 0.000 0.451 86 S N 0.953 116.522 115.700 -0.218 0.000 2.423 86 S HA -0.070 4.403 4.470 0.004 0.000 0.231 86 S C 2.158 176.638 174.600 -0.201 0.000 1.014 86 S CA 0.867 58.944 58.200 -0.205 0.000 0.965 86 S CB -0.128 62.924 63.200 -0.246 0.000 0.785 86 S HN 0.263 nan 8.310 nan 0.000 0.495 87 A N 1.247 123.887 122.820 -0.300 0.000 2.168 87 A HA 0.334 4.656 4.320 0.004 0.000 0.215 87 A C 1.077 178.673 177.584 0.019 0.000 1.152 87 A CA 0.370 52.301 52.037 -0.176 0.000 0.716 87 A CB -0.429 18.434 19.000 -0.228 0.000 0.794 87 A HN 0.500 nan 8.150 nan 0.000 0.465 88 M N -0.106 119.551 119.600 0.095 0.000 2.288 88 M HA 0.224 4.707 4.480 0.004 0.000 0.334 88 M C -1.708 174.645 176.300 0.088 0.000 1.150 88 M CA -2.296 53.123 55.300 0.198 0.000 1.118 88 M CB 0.159 33.031 32.600 0.453 0.000 1.501 88 M HN -0.031 nan 8.290 nan 0.000 0.462 89 P HA 0.062 nan 4.420 nan 0.000 0.251 89 P C 0.514 177.919 177.300 0.175 0.000 1.223 89 P CA 0.780 63.977 63.100 0.162 0.000 0.796 89 P CB 0.244 31.931 31.700 -0.022 0.000 1.068 90 E N 0.275 120.532 120.200 0.095 0.000 2.204 90 E HA 0.130 4.483 4.350 0.004 0.000 0.194 90 E C 1.149 177.792 176.600 0.071 0.000 0.989 90 E CA 0.719 57.164 56.400 0.075 0.000 0.824 90 E CB -0.306 29.426 29.700 0.053 0.000 0.756 90 E HN 0.260 nan 8.360 nan 0.000 0.477 91 G N 0.393 109.239 108.800 0.076 0.000 2.610 91 G HA2 -0.179 3.783 3.960 0.004 0.000 0.304 91 G HA3 -0.179 3.783 3.960 0.004 0.000 0.304 91 G C -1.098 173.863 174.900 0.102 0.000 1.309 91 G CA -0.416 44.689 45.100 0.009 0.000 0.906 91 G HN 0.231 nan 8.290 nan 0.000 0.521 92 Y N -3.046 117.337 120.300 0.138 0.000 2.588 92 Y HA 0.769 5.322 4.550 0.006 0.000 0.343 92 Y C -0.133 175.881 175.900 0.190 0.000 1.065 92 Y CA -1.642 56.575 58.100 0.195 0.000 1.038 92 Y CB 1.153 39.805 38.460 0.319 0.000 1.297 92 Y HN 0.723 nan 8.280 nan 0.000 0.467 93 V N 2.714 122.881 119.914 0.422 0.000 2.432 93 V HA 0.333 4.456 4.120 0.004 0.000 0.275 93 V C -0.429 175.919 176.094 0.423 0.000 1.043 93 V CA -0.462 62.032 62.300 0.322 0.000 0.925 93 V CB 1.154 33.107 31.823 0.217 0.000 0.985 93 V HN 0.843 nan 8.190 nan 0.000 0.466 94 Q N 3.830 123.869 119.800 0.398 0.000 2.333 94 Q HA 0.504 4.847 4.340 0.004 0.000 0.265 94 Q C -0.910 175.236 176.000 0.244 0.000 0.989 94 Q CA -0.469 55.550 55.803 0.359 0.000 0.842 94 Q CB 1.512 30.520 28.738 0.449 0.000 1.262 94 Q HN 0.804 nan 8.270 nan 0.000 0.451 95 E N 3.241 123.565 120.200 0.207 0.000 2.222 95 E HA 0.535 4.888 4.350 0.004 0.000 0.267 95 E C -1.086 175.598 176.600 0.141 0.000 0.884 95 E CA -0.747 55.746 56.400 0.155 0.000 0.764 95 E CB 2.065 31.851 29.700 0.142 0.000 1.169 95 E HN 0.438 nan 8.360 nan 0.000 0.413 96 R N 0.612 121.162 120.500 0.084 0.000 2.837 96 R HA 0.529 4.871 4.340 0.004 0.000 0.271 96 R C -0.925 175.322 176.300 -0.088 0.000 0.993 96 R CA -0.868 55.237 56.100 0.009 0.000 0.931 96 R CB 2.213 32.516 30.300 0.005 0.000 1.206 96 R HN 0.602 nan 8.270 nan 0.000 0.474 97 T N -0.817 113.615 114.554 -0.203 0.000 2.829 97 T HA 0.678 5.031 4.350 0.004 0.000 0.280 97 T C -0.015 174.329 174.700 -0.592 0.000 0.999 97 T CA -0.710 61.126 62.100 -0.440 0.000 0.983 97 T CB 1.035 69.566 68.868 -0.562 0.000 0.968 97 T HN 0.374 nan 8.240 nan 0.000 0.446 98 I N 2.672 122.699 120.570 -0.906 0.000 2.466 98 I HA 0.450 4.623 4.170 0.004 0.000 0.289 98 I C -1.273 174.123 176.117 -1.203 0.000 1.026 98 I CA -0.946 59.753 61.300 -1.001 0.000 1.078 98 I CB 1.735 39.160 38.000 -0.959 0.000 1.249 98 I HN 0.595 nan 8.210 nan 0.000 0.429 99 F N 5.732 125.316 119.950 -0.610 0.000 2.402 99 F HA 0.462 4.991 4.527 0.005 0.000 0.355 99 F C -0.293 175.225 175.800 -0.470 0.000 1.123 99 F CA -0.517 57.234 58.000 -0.415 0.000 1.021 99 F CB 0.998 39.842 39.000 -0.260 0.000 1.160 99 F HN 0.187 nan 8.300 nan 0.000 0.451 100 F N 3.049 122.932 119.950 -0.112 0.000 2.421 100 F HA 0.243 4.772 4.527 0.004 0.000 0.358 100 F C 0.765 176.557 175.800 -0.014 0.000 1.115 100 F CA -0.756 57.215 58.000 -0.049 0.000 1.160 100 F CB 0.724 39.701 39.000 -0.038 0.000 1.123 100 F HN 0.339 nan 8.300 nan 0.000 0.508 101 K N 2.903 123.385 120.400 0.136 0.000 2.484 101 K HA -0.088 4.234 4.320 0.004 0.000 0.280 101 K C 0.428 177.077 176.600 0.082 0.000 1.013 101 K CA 0.449 56.787 56.287 0.084 0.000 1.029 101 K CB 0.166 32.701 32.500 0.058 0.000 0.902 101 K HN 0.781 nan 8.250 nan 0.000 0.481 102 D N 1.523 121.951 120.400 0.047 0.000 3.012 102 D HA -0.203 4.439 4.640 0.004 0.000 0.222 102 D C -0.798 175.511 176.300 0.015 0.000 1.167 102 D CA 1.694 55.709 54.000 0.026 0.000 0.854 102 D CB -0.526 40.290 40.800 0.028 0.000 1.107 102 D HN 0.758 nan 8.370 nan 0.000 0.421 103 D N -2.688 117.714 120.400 0.003 0.000 3.236 103 D HA 0.605 5.248 4.640 0.004 0.000 0.325 103 D C 0.766 176.892 176.300 -0.289 0.000 1.352 103 D CA 0.259 54.211 54.000 -0.080 0.000 0.979 103 D CB 0.316 41.131 40.800 0.025 0.000 1.410 103 D HN 0.076 nan 8.370 nan 0.000 0.588 104 G N -0.796 107.463 108.800 -0.901 0.000 2.508 104 G HA2 0.493 4.455 3.960 0.004 0.000 0.278 104 G HA3 0.493 4.455 3.960 0.004 0.000 0.278 104 G C -0.474 173.903 174.900 -0.871 0.000 1.389 104 G CA -0.242 44.004 45.100 -1.422 0.000 1.050 104 G HN 0.658 nan 8.290 nan 0.000 0.522 105 N N -2.884 115.445 118.700 -0.618 0.000 2.262 105 N HA 0.495 5.237 4.740 0.004 0.000 0.295 105 N C -1.822 173.800 175.510 0.187 0.000 1.161 105 N CA -0.835 52.057 53.050 -0.263 0.000 0.767 105 N CB 1.600 39.750 38.487 -0.562 0.000 1.499 105 N HN 0.329 nan 8.380 nan 0.000 0.476 106 Y N -0.282 120.037 120.300 0.031 0.000 2.387 106 Y HA 0.521 5.074 4.550 0.005 0.000 0.336 106 Y C 0.130 175.943 175.900 -0.146 0.000 1.067 106 Y CA -1.117 57.007 58.100 0.041 0.000 1.114 106 Y CB 1.504 40.013 38.460 0.082 0.000 1.208 106 Y HN 0.597 nan 8.280 nan 0.000 0.458 107 K N 1.798 122.275 120.400 0.128 0.000 2.376 107 K HA 0.605 4.928 4.320 0.004 0.000 0.257 107 K C -1.102 175.522 176.600 0.040 0.000 0.939 107 K CA -0.462 55.857 56.287 0.053 0.000 0.809 107 K CB 1.134 33.709 32.500 0.125 0.000 1.121 107 K HN 0.832 nan 8.250 nan 0.000 0.425 108 T N 0.841 115.413 114.554 0.029 0.000 2.893 108 T HA 0.499 4.852 4.350 0.004 0.000 0.291 108 T C -0.820 173.915 174.700 0.058 0.000 1.028 108 T CA -0.999 61.118 62.100 0.028 0.000 0.995 108 T CB 1.662 70.547 68.868 0.029 0.000 1.051 108 T HN 0.629 nan 8.240 nan 0.000 0.470 109 R N 1.214 121.749 120.500 0.059 0.000 2.532 109 R HA 0.720 5.062 4.340 0.004 0.000 0.297 109 R C -1.517 174.837 176.300 0.090 0.000 0.984 109 R CA -0.645 55.506 56.100 0.084 0.000 0.884 109 R CB 1.608 31.952 30.300 0.072 0.000 1.182 109 R HN 1.005 nan 8.270 nan 0.000 0.442 110 A N 3.648 126.543 122.820 0.125 0.000 2.401 110 A HA 0.507 4.830 4.320 0.004 0.000 0.310 110 A C -1.172 176.489 177.584 0.128 0.000 1.075 110 A CA -0.748 51.365 52.037 0.126 0.000 0.746 110 A CB 1.695 20.789 19.000 0.157 0.000 1.277 110 A HN 0.767 nan 8.150 nan 0.000 0.425 111 E N 0.750 121.000 120.200 0.083 0.000 2.158 111 E HA 0.513 4.865 4.350 0.004 0.000 0.271 111 E C -1.356 175.228 176.600 -0.027 0.000 0.911 111 E CA -0.651 55.774 56.400 0.043 0.000 0.767 111 E CB 2.192 31.915 29.700 0.038 0.000 1.120 111 E HN 0.343 nan 8.360 nan 0.000 0.405 112 V N 4.476 124.285 119.914 -0.175 0.000 2.378 112 V HA 0.413 4.536 4.120 0.004 0.000 0.288 112 V C -0.244 175.647 176.094 -0.338 0.000 1.016 112 V CA -0.593 61.523 62.300 -0.307 0.000 0.840 112 V CB 0.987 32.468 31.823 -0.570 0.000 0.994 112 V HN 0.677 nan 8.190 nan 0.000 0.431 113 K N 3.299 123.581 120.400 -0.198 0.000 2.579 113 K HA 0.594 4.916 4.320 0.004 0.000 0.284 113 K C -1.514 175.012 176.600 -0.124 0.000 0.990 113 K CA -0.923 55.303 56.287 -0.102 0.000 0.880 113 K CB 1.520 34.009 32.500 -0.019 0.000 1.488 113 K HN 0.203 nan 8.250 nan 0.000 0.425 114 F N 1.593 121.532 119.950 -0.019 0.000 2.443 114 F HA 0.192 4.721 4.527 0.003 0.000 0.353 114 F C 0.208 176.001 175.800 -0.012 0.000 1.101 114 F CA 0.330 58.318 58.000 -0.020 0.000 1.226 114 F CB 1.082 40.056 39.000 -0.044 0.000 1.140 114 F HN 0.400 nan 8.300 nan 0.000 0.557 115 E N 2.448 122.733 120.200 0.141 0.000 2.207 115 E HA 0.428 4.781 4.350 0.004 0.000 0.250 115 E C 0.610 177.280 176.600 0.117 0.000 0.890 115 E CA -0.258 56.200 56.400 0.097 0.000 0.749 115 E CB 1.312 31.039 29.700 0.045 0.000 1.193 115 E HN 0.850 nan 8.360 nan 0.000 0.423 116 G N 4.002 112.867 108.800 0.107 0.000 2.611 116 G HA2 -0.357 3.605 3.960 0.004 0.000 0.301 116 G HA3 -0.357 3.605 3.960 0.004 0.000 0.301 116 G C 0.361 175.351 174.900 0.149 0.000 1.233 116 G CA 0.359 45.510 45.100 0.086 0.000 0.993 116 G HN 0.631 nan 8.290 nan 0.000 0.553 117 D N 1.246 121.723 120.400 0.128 0.000 2.339 117 D HA 0.214 4.856 4.640 0.004 0.000 0.217 117 D C 0.828 177.298 176.300 0.283 0.000 1.050 117 D CA 0.942 55.048 54.000 0.176 0.000 0.856 117 D CB 0.185 41.025 40.800 0.066 0.000 0.922 117 D HN 0.303 nan 8.370 nan 0.000 0.518 118 T N 1.795 116.471 114.554 0.202 0.000 2.795 118 T HA 0.206 4.559 4.350 0.004 0.000 0.282 118 T C -0.016 174.606 174.700 -0.129 0.000 0.980 118 T CA -0.621 61.516 62.100 0.061 0.000 1.012 118 T CB 2.026 70.906 68.868 0.020 0.000 0.936 118 T HN -0.079 nan 8.240 nan 0.000 0.457 119 L N 5.571 126.603 121.223 -0.318 0.000 2.313 119 L HA 0.490 4.832 4.340 0.004 0.000 0.282 119 L C -0.890 175.868 176.870 -0.186 0.000 1.092 119 L CA -0.110 54.409 54.840 -0.535 0.000 0.831 119 L CB 0.297 42.087 42.059 -0.449 0.000 1.159 119 L HN 0.388 nan 8.230 nan 0.000 0.442 120 V N 5.325 125.142 119.914 -0.162 0.000 2.495 120 V HA 0.391 4.513 4.120 0.004 0.000 0.298 120 V C -0.084 175.994 176.094 -0.027 0.000 1.031 120 V CA -0.884 61.384 62.300 -0.054 0.000 0.871 120 V CB 1.861 33.666 31.823 -0.030 0.000 0.988 120 V HN 0.798 nan 8.190 nan 0.000 0.432 121 N N 4.086 122.809 118.700 0.038 0.000 2.564 121 N HA 0.361 5.104 4.740 0.004 0.000 0.248 121 N C -0.585 174.987 175.510 0.104 0.000 0.986 121 N CA -0.474 52.625 53.050 0.081 0.000 0.921 121 N CB 0.811 39.391 38.487 0.155 0.000 1.136 121 N HN 0.598 nan 8.380 nan 0.000 0.509 122 R N 3.516 124.062 120.500 0.077 0.000 2.265 122 R HA 0.511 4.853 4.340 0.004 0.000 0.328 122 R C -0.465 175.886 176.300 0.084 0.000 0.969 122 R CA -0.531 55.616 56.100 0.077 0.000 0.832 122 R CB 0.999 31.329 30.300 0.050 0.000 1.139 122 R HN 0.498 nan 8.270 nan 0.000 0.457 123 I N 1.914 122.541 120.570 0.094 0.000 2.569 123 I HA 0.231 4.403 4.170 0.004 0.000 0.296 123 I C -0.057 176.076 176.117 0.026 0.000 1.028 123 I CA -0.774 60.572 61.300 0.077 0.000 1.082 123 I CB 2.199 40.262 38.000 0.105 0.000 1.264 123 I HN 0.551 nan 8.210 nan 0.000 0.429 124 E N 6.814 127.017 120.200 0.004 0.000 2.171 124 E HA 0.707 5.059 4.350 0.004 0.000 0.271 124 E C -1.511 175.051 176.600 -0.064 0.000 0.916 124 E CA -0.840 55.535 56.400 -0.042 0.000 0.774 124 E CB 2.800 32.487 29.700 -0.022 0.000 1.128 124 E HN 0.587 nan 8.360 nan 0.000 0.403 125 L N 2.488 123.629 121.223 -0.138 0.000 2.408 125 L HA 0.603 4.945 4.340 0.004 0.000 0.268 125 L C -1.481 175.295 176.870 -0.155 0.000 0.986 125 L CA -0.827 53.917 54.840 -0.160 0.000 0.820 125 L CB 1.823 43.720 42.059 -0.269 0.000 1.303 125 L HN 0.661 nan 8.230 nan 0.000 0.411 126 K N 3.159 123.521 120.400 -0.063 0.000 2.426 126 K HA 0.738 5.060 4.320 0.004 0.000 0.254 126 K C -0.787 175.883 176.600 0.117 0.000 0.936 126 K CA -0.387 55.901 56.287 0.002 0.000 0.801 126 K CB 1.971 34.488 32.500 0.029 0.000 1.139 126 K HN 0.718 nan 8.250 nan 0.000 0.424 127 G N 4.389 113.303 108.800 0.189 0.000 2.416 127 G HA2 0.686 4.649 3.960 0.004 0.000 0.329 127 G HA3 0.686 4.649 3.960 0.004 0.000 0.329 127 G C -0.829 174.326 174.900 0.426 0.000 1.173 127 G CA -0.843 44.559 45.100 0.503 0.000 0.929 127 G HN 0.730 nan 8.290 nan 0.000 0.475 128 I N -1.504 119.312 120.570 0.409 0.000 2.969 128 I HA 0.669 4.841 4.170 0.004 0.000 0.307 128 I C -0.670 175.472 176.117 0.042 0.000 1.149 128 I CA -0.993 60.440 61.300 0.221 0.000 1.008 128 I CB 2.748 40.832 38.000 0.140 0.000 1.232 128 I HN 0.469 nan 8.210 nan 0.000 0.435 129 D N 1.268 121.686 120.400 0.030 0.000 3.068 129 D HA -0.192 4.451 4.640 0.004 0.000 0.218 129 D C -0.528 175.653 176.300 -0.199 0.000 1.145 129 D CA 1.110 55.062 54.000 -0.081 0.000 0.896 129 D CB -1.525 39.215 40.800 -0.101 0.000 1.105 129 D HN 0.476 nan 8.370 nan 0.000 0.423 130 F N 1.003 120.967 119.950 0.023 0.000 2.459 130 F HA 0.203 4.733 4.527 0.004 0.000 0.346 130 F C 1.681 177.475 175.800 -0.009 0.000 1.128 130 F CA 0.117 58.110 58.000 -0.011 0.000 1.268 130 F CB 0.619 39.597 39.000 -0.037 0.000 1.161 130 F HN -0.390 nan 8.300 nan 0.000 0.583 131 K N 3.084 123.570 120.400 0.143 0.000 2.234 131 K HA 0.083 4.406 4.320 0.004 0.000 0.282 131 K C 0.870 177.517 176.600 0.078 0.000 1.039 131 K CA -0.514 55.820 56.287 0.078 0.000 0.928 131 K CB 1.022 33.546 32.500 0.040 0.000 1.039 131 K HN 0.548 nan 8.250 nan 0.000 0.470 132 E N 2.064 122.301 120.200 0.061 0.000 2.204 132 E HA -0.207 4.146 4.350 0.004 0.000 0.195 132 E C 0.239 176.849 176.600 0.016 0.000 0.990 132 E CA 1.388 57.817 56.400 0.049 0.000 0.821 132 E CB -0.248 29.483 29.700 0.051 0.000 0.750 132 E HN 0.713 nan 8.360 nan 0.000 0.477 133 D N 0.124 120.533 120.400 0.014 0.000 2.623 133 D HA 0.247 4.890 4.640 0.004 0.000 0.252 133 D C 0.724 177.025 176.300 0.001 0.000 1.294 133 D CA -0.187 53.815 54.000 0.002 0.000 0.824 133 D CB 0.064 40.869 40.800 0.007 0.000 1.070 133 D HN 0.107 nan 8.370 nan 0.000 0.487 134 G N 0.015 108.818 108.800 0.005 0.000 2.553 134 G HA2 0.014 3.977 3.960 0.004 0.000 0.278 134 G HA3 0.014 3.977 3.960 0.004 0.000 0.278 134 G C 0.906 175.791 174.900 -0.024 0.000 1.349 134 G CA -0.599 44.505 45.100 0.007 0.000 1.037 134 G HN 0.052 nan 8.290 nan 0.000 0.508 135 N N -0.809 117.878 118.700 -0.022 0.000 2.381 135 N HA -0.090 4.652 4.740 0.004 0.000 0.182 135 N C 1.897 177.321 175.510 -0.144 0.000 1.025 135 N CA 0.552 53.571 53.050 -0.052 0.000 0.888 135 N CB -0.001 38.476 38.487 -0.016 0.000 0.965 135 N HN 0.256 nan 8.380 nan 0.000 0.438 136 I N 0.766 121.213 120.570 -0.204 0.000 2.368 136 I HA 0.001 4.174 4.170 0.004 0.000 0.238 136 I C 2.242 178.066 176.117 -0.488 0.000 1.076 136 I CA 0.444 61.500 61.300 -0.405 0.000 1.397 136 I CB -1.324 36.327 38.000 -0.582 0.000 1.141 136 I HN -0.020 nan 8.210 nan 0.000 0.430 137 L N 0.662 121.667 121.223 -0.364 0.000 2.191 137 L HA -0.099 4.244 4.340 0.004 0.000 0.212 137 L C 2.217 178.900 176.870 -0.311 0.000 1.103 137 L CA 1.291 55.914 54.840 -0.361 0.000 0.769 137 L CB -0.920 41.046 42.059 -0.155 0.000 0.908 137 L HN 0.363 nan 8.230 nan 0.000 0.438 138 G N -2.723 105.962 108.800 -0.192 0.000 2.920 138 G HA2 -0.100 3.863 3.960 0.004 0.000 0.208 138 G HA3 -0.100 3.863 3.960 0.004 0.000 0.208 138 G C 0.342 175.242 174.900 -0.001 0.000 1.159 138 G CA -0.225 44.831 45.100 -0.073 0.000 0.784 138 G HN 0.570 nan 8.290 nan 0.000 0.535 139 H N -0.437 118.571 119.070 -0.103 0.000 2.748 139 H HA -0.111 4.447 4.556 0.004 0.000 0.322 139 H C 0.763 176.066 175.328 -0.042 0.000 1.208 139 H CA 1.294 57.290 56.048 -0.086 0.000 1.151 139 H CB -1.256 28.455 29.762 -0.086 0.000 1.505 139 H HN 0.494 nan 8.280 nan 0.000 0.429 140 K N 0.201 120.618 120.400 0.028 0.000 2.358 140 K HA 0.155 4.478 4.320 0.004 0.000 0.197 140 K C 0.478 177.105 176.600 0.045 0.000 1.025 140 K CA -0.260 56.049 56.287 0.037 0.000 1.104 140 K CB 0.850 33.361 32.500 0.018 0.000 0.855 140 K HN -0.061 nan 8.250 nan 0.000 0.531 141 L N 2.188 123.437 121.223 0.043 0.000 2.371 141 L HA 0.091 4.434 4.340 0.004 0.000 0.272 141 L C 0.457 177.398 176.870 0.118 0.000 1.124 141 L CA 0.163 55.041 54.840 0.064 0.000 0.816 141 L CB 0.695 42.766 42.059 0.021 0.000 1.129 141 L HN 0.039 nan 8.230 nan 0.000 0.448 142 E N 1.337 121.612 120.200 0.124 0.000 2.398 142 E HA -0.104 4.249 4.350 0.004 0.000 0.263 142 E C -0.974 175.757 176.600 0.218 0.000 1.046 142 E CA -0.011 56.481 56.400 0.154 0.000 0.908 142 E CB 0.427 30.198 29.700 0.120 0.000 0.963 142 E HN 0.374 nan 8.360 nan 0.000 0.431 143 Y N 4.866 125.234 120.300 0.113 0.000 2.570 143 Y HA 0.066 4.618 4.550 0.004 0.000 0.336 143 Y C -0.658 175.330 175.900 0.146 0.000 1.284 143 Y CA -0.202 57.980 58.100 0.137 0.000 1.761 143 Y CB -0.810 37.711 38.460 0.100 0.000 1.724 143 Y HN 0.492 nan 8.280 nan 0.000 0.455 144 N N 1.168 119.861 118.700 -0.011 0.000 3.308 144 N HA 0.367 5.109 4.740 0.004 0.000 0.276 144 N C -2.371 173.246 175.510 0.177 0.000 1.533 144 N CA -0.997 52.072 53.050 0.030 0.000 0.878 144 N CB 1.235 39.765 38.487 0.073 0.000 1.566 144 N HN 0.134 nan 8.380 nan 0.000 0.546 145 Y N -1.040 119.274 120.300 0.024 0.000 2.558 145 Y HA 0.504 5.057 4.550 0.005 0.000 0.333 145 Y C -1.285 174.647 175.900 0.053 0.000 1.125 145 Y CA -0.655 57.491 58.100 0.077 0.000 1.039 145 Y CB 1.791 40.293 38.460 0.071 0.000 1.331 145 Y HN 0.654 nan 8.280 nan 0.000 0.456 146 N N 0.397 119.038 118.700 -0.098 0.000 2.741 146 N HA 0.477 5.220 4.740 0.004 0.000 0.310 146 N C -1.334 174.060 175.510 -0.194 0.000 1.295 146 N CA -0.743 52.223 53.050 -0.140 0.000 0.893 146 N CB 1.674 39.999 38.487 -0.270 0.000 1.247 146 N HN 0.425 nan 8.380 nan 0.000 0.596 147 S N -0.443 115.044 115.700 -0.354 0.000 2.541 147 S HA 0.464 4.937 4.470 0.004 0.000 0.283 147 S C -0.930 173.279 174.600 -0.653 0.000 1.196 147 S CA -0.413 57.608 58.200 -0.297 0.000 1.062 147 S CB 0.311 63.426 63.200 -0.143 0.000 1.009 147 S HN 0.426 nan 8.310 nan 0.000 0.502 148 H N 0.560 119.619 119.070 -0.020 0.000 2.961 148 H HA 0.446 5.005 4.556 0.004 0.000 0.371 148 H C -0.825 174.437 175.328 -0.110 0.000 1.190 148 H CA -0.944 55.068 56.048 -0.060 0.000 1.138 148 H CB 0.968 30.687 29.762 -0.073 0.000 1.816 148 H HN 0.382 nan 8.280 nan 0.000 0.551 149 N N 0.962 119.651 118.700 -0.019 0.000 2.426 149 N HA 0.264 5.006 4.740 0.004 0.000 0.275 149 N C -0.966 174.331 175.510 -0.355 0.000 1.019 149 N CA -0.414 52.493 53.050 -0.239 0.000 0.941 149 N CB 2.072 40.253 38.487 -0.511 0.000 1.123 149 N HN 0.194 nan 8.380 nan 0.000 0.486 150 V N 3.872 123.556 119.914 -0.384 0.000 2.328 150 V HA 0.246 4.368 4.120 0.004 0.000 0.278 150 V C -0.697 175.260 176.094 -0.230 0.000 1.021 150 V CA -0.640 61.462 62.300 -0.331 0.000 0.838 150 V CB -0.271 31.273 31.823 -0.465 0.000 0.999 150 V HN 0.467 nan 8.190 nan 0.000 0.447 151 Y N 5.195 125.586 120.300 0.152 0.000 2.336 151 Y HA 0.558 5.110 4.550 0.004 0.000 0.335 151 Y C 0.379 176.319 175.900 0.068 0.000 1.046 151 Y CA -0.358 57.805 58.100 0.104 0.000 1.198 151 Y CB 1.022 39.536 38.460 0.090 0.000 1.182 151 Y HN 0.437 nan 8.280 nan 0.000 0.502 152 I N 5.738 126.331 120.570 0.039 0.000 2.474 152 I HA 0.499 4.671 4.170 0.004 0.000 0.294 152 I C -0.428 175.659 176.117 -0.050 0.000 1.005 152 I CA -0.866 60.393 61.300 -0.068 0.000 1.113 152 I CB 1.548 39.360 38.000 -0.313 0.000 1.289 152 I HN 0.603 nan 8.210 nan 0.000 0.436 153 M N 4.640 124.216 119.600 -0.040 0.000 2.550 153 M HA 0.823 5.306 4.480 0.004 0.000 0.292 153 M C -1.093 175.152 176.300 -0.092 0.000 1.221 153 M CA -0.703 54.573 55.300 -0.040 0.000 0.873 153 M CB 2.162 34.731 32.600 -0.051 0.000 1.727 153 M HN 0.491 nan 8.290 nan 0.000 0.459 154 A N 1.243 124.027 122.820 -0.061 0.000 2.445 154 A HA 0.344 4.667 4.320 0.004 0.000 0.242 154 A C -0.619 176.886 177.584 -0.132 0.000 1.075 154 A CA 0.052 52.033 52.037 -0.093 0.000 0.777 154 A CB 0.064 19.045 19.000 -0.032 0.000 1.013 154 A HN 0.831 nan 8.150 nan 0.000 0.493 155 D N 1.362 121.666 120.400 -0.159 0.000 2.404 155 D HA 0.257 4.899 4.640 0.004 0.000 0.267 155 D C 0.759 176.999 176.300 -0.100 0.000 1.194 155 D CA -0.320 53.589 54.000 -0.152 0.000 0.910 155 D CB 0.437 41.121 40.800 -0.194 0.000 1.090 155 D HN 0.530 nan 8.370 nan 0.000 0.511 156 K N 0.914 121.273 120.400 -0.069 0.000 2.097 156 K HA -0.133 4.189 4.320 0.004 0.000 0.206 156 K C 1.744 178.328 176.600 -0.028 0.000 1.049 156 K CA 0.682 56.947 56.287 -0.037 0.000 0.933 156 K CB 0.251 32.737 32.500 -0.023 0.000 0.717 156 K HN 0.345 nan 8.250 nan 0.000 0.442 157 Q N 1.018 120.797 119.800 -0.035 0.000 2.152 157 Q HA -0.151 4.192 4.340 0.004 0.000 0.206 157 Q C 1.293 177.284 176.000 -0.014 0.000 0.985 157 Q CA 1.435 57.224 55.803 -0.023 0.000 0.863 157 Q CB 0.226 28.946 28.738 -0.030 0.000 0.904 157 Q HN 0.171 nan 8.270 nan 0.000 0.422 158 K N 0.195 120.579 120.400 -0.026 0.000 2.374 158 K HA 0.017 4.340 4.320 0.004 0.000 0.196 158 K C 0.297 176.899 176.600 0.004 0.000 1.023 158 K CA -0.115 56.166 56.287 -0.010 0.000 1.103 158 K CB 0.087 32.573 32.500 -0.025 0.000 0.848 158 K HN 0.147 nan 8.250 nan 0.000 0.528 159 N N 0.800 119.500 118.700 0.001 0.000 2.727 159 N HA -0.182 4.561 4.740 0.004 0.000 0.249 159 N C -0.249 175.290 175.510 0.049 0.000 1.048 159 N CA 1.065 54.136 53.050 0.035 0.000 0.714 159 N CB -0.885 37.640 38.487 0.063 0.000 0.959 159 N HN 0.478 nan 8.380 nan 0.000 0.544 160 G N -1.152 107.596 108.800 -0.087 0.000 2.871 160 G HA2 0.708 4.670 3.960 0.004 0.000 0.282 160 G HA3 0.708 4.670 3.960 0.004 0.000 0.282 160 G C -0.777 173.816 174.900 -0.512 0.000 1.212 160 G CA -0.277 44.615 45.100 -0.346 0.000 0.812 160 G HN 0.602 nan 8.290 nan 0.000 0.547 161 I N -2.615 117.560 120.570 -0.659 0.000 2.934 161 I HA 0.786 4.959 4.170 0.004 0.000 0.306 161 I C -1.129 174.818 176.117 -0.284 0.000 1.110 161 I CA -1.165 59.845 61.300 -0.483 0.000 1.019 161 I CB 2.609 40.231 38.000 -0.629 0.000 1.227 161 I HN 0.251 nan 8.210 nan 0.000 0.434 162 K N 2.506 122.779 120.400 -0.211 0.000 2.259 162 K HA 0.828 5.151 4.320 0.004 0.000 0.249 162 K C -1.483 175.136 176.600 0.032 0.000 0.942 162 K CA -0.882 55.331 56.287 -0.124 0.000 0.816 162 K CB 2.841 35.036 32.500 -0.509 0.000 1.155 162 K HN 0.478 nan 8.250 nan 0.000 0.428 163 V N 1.976 122.058 119.914 0.280 0.000 2.760 163 V HA 0.410 4.533 4.120 0.004 0.000 0.309 163 V C -0.827 175.542 176.094 0.459 0.000 1.077 163 V CA -0.994 61.511 62.300 0.342 0.000 0.910 163 V CB 1.982 34.020 31.823 0.359 0.000 1.008 163 V HN 0.857 nan 8.190 nan 0.000 0.424 164 N N 3.243 122.202 118.700 0.432 0.000 2.264 164 N HA 0.757 5.500 4.740 0.004 0.000 0.288 164 N C -1.667 174.073 175.510 0.384 0.000 1.094 164 N CA -0.235 52.963 53.050 0.246 0.000 0.817 164 N CB 3.076 41.723 38.487 0.266 0.000 1.604 164 N HN 0.641 nan 8.380 nan 0.000 0.473 165 F N -0.303 119.641 119.950 -0.011 0.000 2.858 165 F HA 0.490 5.019 4.527 0.004 0.000 0.319 165 F C -1.741 173.982 175.800 -0.129 0.000 1.166 165 F CA -1.061 56.931 58.000 -0.013 0.000 0.899 165 F CB 1.253 40.221 39.000 -0.053 0.000 1.332 165 F HN 0.259 nan 8.300 nan 0.000 0.461 166 K N 2.242 122.685 120.400 0.073 0.000 2.545 166 K HA 0.553 4.876 4.320 0.004 0.000 0.252 166 K C -1.788 174.752 176.600 -0.101 0.000 0.948 166 K CA -0.633 55.615 56.287 -0.065 0.000 0.827 166 K CB 1.437 33.923 32.500 -0.023 0.000 1.128 166 K HN 0.663 nan 8.250 nan 0.000 0.429 167 I N 4.123 124.532 120.570 -0.269 0.000 2.396 167 I HA 0.288 4.461 4.170 0.004 0.000 0.292 167 I C 0.312 176.217 176.117 -0.354 0.000 0.999 167 I CA -0.523 60.414 61.300 -0.605 0.000 1.310 167 I CB 1.275 38.883 38.000 -0.653 0.000 1.404 167 I HN 0.561 nan 8.210 nan 0.000 0.496 168 R N 5.555 125.986 120.500 -0.115 0.000 2.215 168 R HA 0.337 4.679 4.340 0.004 0.000 0.336 168 R C -0.687 175.494 176.300 -0.197 0.000 0.996 168 R CA -0.603 55.456 56.100 -0.068 0.000 0.847 168 R CB 0.800 31.125 30.300 0.041 0.000 1.127 168 R HN 0.469 nan 8.270 nan 0.000 0.465 169 H N 2.284 121.353 119.070 -0.001 0.000 2.556 169 H HA 0.189 4.748 4.556 0.004 0.000 0.310 169 H C -0.175 175.163 175.328 0.017 0.000 1.057 169 H CA -0.765 55.277 56.048 -0.010 0.000 1.264 169 H CB 1.048 30.852 29.762 0.070 0.000 1.404 169 H HN 0.345 nan 8.280 nan 0.000 0.462 170 N N 3.144 121.917 118.700 0.122 0.000 2.513 170 N HA 0.046 4.788 4.740 0.004 0.000 0.268 170 N C 0.269 175.838 175.510 0.098 0.000 1.180 170 N CA -0.154 52.948 53.050 0.087 0.000 0.948 170 N CB 0.889 39.412 38.487 0.060 0.000 1.083 170 N HN 0.419 nan 8.380 nan 0.000 0.455 171 I N 1.381 121.998 120.570 0.078 0.000 2.498 171 I HA 0.142 4.315 4.170 0.004 0.000 0.301 171 I C 1.619 177.771 176.117 0.058 0.000 0.984 171 I CA -0.455 60.886 61.300 0.068 0.000 1.204 171 I CB 1.066 39.102 38.000 0.060 0.000 1.362 171 I HN 0.538 nan 8.210 nan 0.000 0.471 172 E N 1.761 121.995 120.200 0.057 0.000 2.267 172 E HA -0.232 4.120 4.350 0.004 0.000 0.197 172 E C 0.684 177.308 176.600 0.041 0.000 0.998 172 E CA 1.277 57.708 56.400 0.052 0.000 0.830 172 E CB 0.098 29.828 29.700 0.050 0.000 0.751 172 E HN 0.659 nan 8.360 nan 0.000 0.491 173 D N -1.047 119.375 120.400 0.037 0.000 2.349 173 D HA 0.000 4.643 4.640 0.004 0.000 0.224 173 D C 1.271 177.588 176.300 0.029 0.000 1.029 173 D CA 0.800 54.819 54.000 0.030 0.000 0.879 173 D CB 0.304 41.120 40.800 0.027 0.000 0.906 173 D HN 0.196 nan 8.370 nan 0.000 0.528 174 G N -0.129 108.691 108.800 0.033 0.000 2.194 174 G HA2 -0.266 3.696 3.960 0.004 0.000 0.236 174 G HA3 -0.266 3.696 3.960 0.004 0.000 0.236 174 G C 0.479 175.397 174.900 0.031 0.000 0.987 174 G CA 0.351 45.469 45.100 0.030 0.000 0.635 174 G HN 0.781 nan 8.290 nan 0.000 0.520 175 S N -0.958 114.763 115.700 0.034 0.000 2.661 175 S HA 0.791 5.264 4.470 0.004 0.000 0.265 175 S C 0.054 174.681 174.600 0.046 0.000 1.225 175 S CA -0.064 58.157 58.200 0.036 0.000 0.986 175 S CB 2.348 65.570 63.200 0.036 0.000 1.008 175 S HN 1.104 nan 8.310 nan 0.000 0.565 176 V N 1.515 121.458 119.914 0.049 0.000 2.656 176 V HA 0.538 4.661 4.120 0.004 0.000 0.307 176 V C -0.773 175.368 176.094 0.079 0.000 1.051 176 V CA -0.650 61.687 62.300 0.061 0.000 0.893 176 V CB 1.565 33.413 31.823 0.041 0.000 0.999 176 V HN 0.947 nan 8.190 nan 0.000 0.426 177 Q N 4.042 123.916 119.800 0.123 0.000 2.348 177 Q HA 0.612 4.955 4.340 0.004 0.000 0.265 177 Q C -1.386 174.722 176.000 0.180 0.000 0.998 177 Q CA -0.169 55.732 55.803 0.164 0.000 0.831 177 Q CB 1.367 30.233 28.738 0.212 0.000 1.251 177 Q HN 0.714 nan 8.270 nan 0.000 0.456 178 L N 2.664 123.956 121.223 0.114 0.000 2.371 178 L HA 0.762 5.105 4.340 0.004 0.000 0.272 178 L C -0.181 176.705 176.870 0.028 0.000 1.124 178 L CA -0.814 54.053 54.840 0.045 0.000 0.816 178 L CB 1.320 43.385 42.059 0.010 0.000 1.129 178 L HN 0.789 nan 8.230 nan 0.000 0.448 179 A N 2.141 124.907 122.820 -0.089 0.000 2.363 179 A HA 0.445 4.768 4.320 0.004 0.000 0.296 179 A C -1.072 176.381 177.584 -0.219 0.000 1.237 179 A CA -0.701 51.138 52.037 -0.330 0.000 0.773 179 A CB 0.431 19.186 19.000 -0.409 0.000 1.153 179 A HN 0.603 nan 8.150 nan 0.000 0.473 180 D N 1.864 122.108 120.400 -0.260 0.000 2.277 180 D HA 0.383 5.026 4.640 0.004 0.000 0.249 180 D C -0.609 175.389 176.300 -0.502 0.000 1.134 180 D CA 0.731 54.554 54.000 -0.294 0.000 0.863 180 D CB 0.667 41.366 40.800 -0.168 0.000 1.143 180 D HN 0.555 nan 8.370 nan 0.000 0.458 181 H N 1.519 120.039 119.070 -0.915 0.000 2.481 181 H HA 0.325 4.883 4.556 0.004 0.000 0.333 181 H C -0.783 173.889 175.328 -1.094 0.000 1.066 181 H CA -0.347 55.114 56.048 -0.978 0.000 1.209 181 H CB 0.616 29.459 29.762 -1.532 0.000 1.445 181 H HN 0.282 nan 8.280 nan 0.000 0.488 182 Y N 1.629 121.681 120.300 -0.413 0.000 2.326 182 Y HA 0.305 4.858 4.550 0.004 0.000 0.331 182 Y C 0.061 175.794 175.900 -0.277 0.000 0.962 182 Y CA -0.666 57.090 58.100 -0.573 0.000 1.167 182 Y CB 1.469 39.316 38.460 -1.023 0.000 1.148 182 Y HN 0.534 nan 8.280 nan 0.000 0.463 183 Q N 3.982 123.908 119.800 0.209 0.000 2.394 183 Q HA 0.589 4.932 4.340 0.004 0.000 0.273 183 Q C -1.580 174.699 176.000 0.466 0.000 1.089 183 Q CA -0.942 55.041 55.803 0.299 0.000 0.812 183 Q CB 2.467 31.385 28.738 0.300 0.000 1.353 183 Q HN 0.804 nan 8.270 nan 0.000 0.438 184 Q N 1.804 121.795 119.800 0.318 0.000 2.379 184 Q HA 0.607 4.950 4.340 0.004 0.000 0.278 184 Q C -1.629 174.448 176.000 0.129 0.000 1.068 184 Q CA -0.991 54.943 55.803 0.218 0.000 0.816 184 Q CB 1.903 30.797 28.738 0.260 0.000 1.387 184 Q HN 0.555 nan 8.270 nan 0.000 0.413 185 N N 0.805 119.493 118.700 -0.021 0.000 2.249 185 N HA 0.607 5.350 4.740 0.004 0.000 0.296 185 N C -1.673 173.790 175.510 -0.079 0.000 1.051 185 N CA -0.413 52.621 53.050 -0.027 0.000 0.815 185 N CB 2.452 40.807 38.487 -0.220 0.000 1.487 185 N HN 0.767 nan 8.380 nan 0.000 0.475 186 T N -1.760 112.903 114.554 0.181 0.000 2.909 186 T HA 0.640 4.993 4.350 0.004 0.000 0.299 186 T C -3.085 171.851 174.700 0.394 0.000 1.073 186 T CA -2.234 60.007 62.100 0.234 0.000 0.999 186 T CB 2.105 71.061 68.868 0.146 0.000 1.098 186 T HN 0.066 nan 8.240 nan 0.000 0.477 187 P HA 0.338 nan 4.420 nan 0.000 0.269 187 P C 0.579 177.995 177.300 0.193 0.000 1.209 187 P CA -0.454 62.812 63.100 0.277 0.000 0.776 187 P CB 0.661 32.467 31.700 0.176 0.000 0.876 188 I N 0.617 121.285 120.570 0.163 0.000 2.400 188 I HA 0.015 4.187 4.170 0.004 0.000 0.248 188 I C 1.630 177.798 176.117 0.084 0.000 1.109 188 I CA 0.988 62.356 61.300 0.114 0.000 1.425 188 I CB -0.540 37.517 38.000 0.094 0.000 1.094 188 I HN 0.427 nan 8.210 nan 0.000 0.425 189 G N -0.201 108.643 108.800 0.073 0.000 2.543 189 G HA2 0.086 4.048 3.960 0.004 0.000 0.290 189 G HA3 0.086 4.048 3.960 0.004 0.000 0.290 189 G C -0.129 174.800 174.900 0.048 0.000 1.310 189 G CA -0.196 44.934 45.100 0.051 0.000 1.025 189 G HN 0.074 nan 8.290 nan 0.000 0.502 190 D N -0.810 119.610 120.400 0.034 0.000 2.398 190 D HA 0.152 4.795 4.640 0.004 0.000 0.210 190 D C 1.488 177.801 176.300 0.021 0.000 1.094 190 D CA 0.090 54.108 54.000 0.030 0.000 0.839 190 D CB 0.516 41.330 40.800 0.025 0.000 0.963 190 D HN 0.405 nan 8.370 nan 0.000 0.506 191 G N 1.589 110.397 108.800 0.014 0.000 2.606 191 G HA2 0.370 4.333 3.960 0.004 0.000 0.252 191 G HA3 0.370 4.333 3.960 0.004 0.000 0.252 191 G C -2.296 172.602 174.900 -0.002 0.000 1.206 191 G CA -0.712 44.389 45.100 0.002 0.000 0.861 191 G HN -0.067 nan 8.290 nan 0.000 0.561 192 P HA 0.316 nan 4.420 nan 0.000 0.271 192 P C -0.112 177.168 177.300 -0.033 0.000 1.218 192 P CA -0.325 62.768 63.100 -0.012 0.000 0.780 192 P CB 1.208 32.897 31.700 -0.017 0.000 0.901 193 V N 0.090 119.990 119.914 -0.023 0.000 3.046 193 V HA 0.543 4.666 4.120 0.004 0.000 0.316 193 V C -0.589 175.495 176.094 -0.017 0.000 1.104 193 V CA -1.211 61.050 62.300 -0.065 0.000 1.006 193 V CB 1.670 33.451 31.823 -0.070 0.000 1.058 193 V HN 0.229 nan 8.190 nan 0.000 0.440 194 L N 2.947 124.142 121.223 -0.046 0.000 2.265 194 L HA 0.483 4.825 4.340 0.004 0.000 0.288 194 L C -0.445 176.489 176.870 0.106 0.000 1.058 194 L CA -0.260 54.571 54.840 -0.014 0.000 0.809 194 L CB 1.015 43.016 42.059 -0.097 0.000 1.179 194 L HN 0.489 nan 8.230 nan 0.000 0.429 195 L N 6.208 127.481 121.223 0.082 0.000 2.264 195 L HA 0.482 4.825 4.340 0.004 0.000 0.289 195 L C -1.961 174.972 176.870 0.106 0.000 1.044 195 L CA -1.690 53.203 54.840 0.088 0.000 0.807 195 L CB 1.243 43.331 42.059 0.048 0.000 1.192 195 L HN 0.408 nan 8.230 nan 0.000 0.425 196 P HA 0.275 nan 4.420 nan 0.000 0.285 196 P C -1.108 176.358 177.300 0.276 0.000 1.269 196 P CA -0.701 62.597 63.100 0.330 0.000 0.844 196 P CB 1.365 33.306 31.700 0.402 0.000 1.094 197 D N 0.640 121.213 120.400 0.288 0.000 2.368 197 D HA 0.079 4.722 4.640 0.004 0.000 0.240 197 D C 0.292 176.669 176.300 0.127 0.000 1.169 197 D CA 0.269 54.319 54.000 0.084 0.000 0.906 197 D CB -0.017 40.752 40.800 -0.051 0.000 1.187 197 D HN 0.237 nan 8.370 nan 0.000 0.435 198 N N 1.782 120.543 118.700 0.102 0.000 2.357 198 N HA 0.020 4.762 4.740 0.004 0.000 0.257 198 N C 0.143 175.777 175.510 0.206 0.000 1.250 198 N CA 0.652 53.780 53.050 0.130 0.000 0.862 198 N CB 0.111 38.656 38.487 0.098 0.000 1.066 198 N HN 0.467 nan 8.380 nan 0.000 0.468 199 H N -0.591 118.540 119.070 0.102 0.000 2.883 199 H HA 0.408 4.967 4.556 0.004 0.000 0.277 199 H C -1.319 174.117 175.328 0.180 0.000 1.451 199 H CA -0.869 55.234 56.048 0.091 0.000 1.157 199 H CB 0.700 30.424 29.762 -0.063 0.000 1.851 199 H HN 0.516 nan 8.280 nan 0.000 0.566 200 Y N -0.486 119.765 120.300 -0.082 0.000 2.615 200 Y HA 0.678 5.231 4.550 0.004 0.000 0.341 200 Y C -1.705 174.082 175.900 -0.188 0.000 1.089 200 Y CA -1.479 56.447 58.100 -0.290 0.000 1.049 200 Y CB 1.558 39.688 38.460 -0.550 0.000 1.296 200 Y HN 0.491 nan 8.280 nan 0.000 0.470 201 L N 2.672 123.820 121.223 -0.126 0.000 2.287 201 L HA 0.461 4.803 4.340 0.004 0.000 0.287 201 L C 0.076 176.913 176.870 -0.053 0.000 1.022 201 L CA -0.920 53.827 54.840 -0.156 0.000 0.814 201 L CB 1.827 43.804 42.059 -0.137 0.000 1.217 201 L HN 0.803 nan 8.230 nan 0.000 0.420 202 S N 2.165 117.838 115.700 -0.045 0.000 2.422 202 S HA 0.349 4.821 4.470 0.004 0.000 0.283 202 S C -0.095 174.505 174.600 0.000 0.000 1.163 202 S CA -0.346 57.879 58.200 0.042 0.000 1.054 202 S CB 0.131 63.367 63.200 0.060 0.000 0.967 202 S HN 0.596 nan 8.310 nan 0.000 0.499 203 T N 5.947 120.500 114.554 -0.002 0.000 2.823 203 T HA 0.495 4.847 4.350 0.004 0.000 0.279 203 T C -0.742 174.001 174.700 0.071 0.000 0.998 203 T CA -0.643 61.466 62.100 0.015 0.000 0.994 203 T CB 1.465 70.306 68.868 -0.046 0.000 0.960 203 T HN 0.686 nan 8.240 nan 0.000 0.448 204 Q N 1.142 121.010 119.800 0.112 0.000 2.397 204 Q HA 0.749 5.091 4.340 0.004 0.000 0.275 204 Q C -1.188 174.907 176.000 0.158 0.000 1.090 204 Q CA -0.925 54.965 55.803 0.145 0.000 0.809 204 Q CB 2.528 31.358 28.738 0.153 0.000 1.362 204 Q HN 0.623 nan 8.270 nan 0.000 0.431 205 S N 0.328 116.133 115.700 0.175 0.000 2.546 205 S HA 0.887 5.360 4.470 0.004 0.000 0.274 205 S C -1.577 173.095 174.600 0.120 0.000 1.121 205 S CA -0.817 57.432 58.200 0.082 0.000 0.887 205 S CB 1.938 65.069 63.200 -0.114 0.000 1.094 205 S HN 0.679 nan 8.310 nan 0.000 0.474 206 A N 2.181 125.033 122.820 0.054 0.000 2.486 206 A HA 0.835 5.157 4.320 0.004 0.000 0.300 206 A C -1.480 176.100 177.584 -0.008 0.000 1.048 206 A CA -0.667 51.402 52.037 0.055 0.000 0.696 206 A CB 0.907 19.956 19.000 0.081 0.000 1.278 206 A HN 0.714 nan 8.150 nan 0.000 0.405 207 L N 1.928 123.119 121.223 -0.055 0.000 2.334 207 L HA 0.809 5.151 4.340 0.004 0.000 0.276 207 L C 0.420 177.287 176.870 -0.004 0.000 1.014 207 L CA -0.534 54.212 54.840 -0.157 0.000 0.815 207 L CB 2.000 43.708 42.059 -0.585 0.000 1.268 207 L HN 0.947 nan 8.230 nan 0.000 0.428 208 S N 1.251 117.033 115.700 0.137 0.000 2.776 208 S HA 0.719 5.191 4.470 0.004 0.000 0.292 208 S C -1.300 173.420 174.600 0.200 0.000 1.187 208 S CA -1.087 57.244 58.200 0.218 0.000 0.834 208 S CB 2.701 65.963 63.200 0.103 0.000 1.199 208 S HN 0.417 nan 8.310 nan 0.000 0.514 209 K N 0.659 121.128 120.400 0.115 0.000 2.435 209 K HA 0.489 4.811 4.320 0.004 0.000 0.251 209 K C -1.857 174.851 176.600 0.180 0.000 0.954 209 K CA -0.507 55.835 56.287 0.091 0.000 0.820 209 K CB 1.892 34.365 32.500 -0.045 0.000 1.292 209 K HN 0.787 nan 8.250 nan 0.000 0.436 210 D N 2.692 123.305 120.400 0.354 0.000 2.347 210 D HA 0.227 4.870 4.640 0.004 0.000 0.235 210 D C -1.766 174.551 176.300 0.029 0.000 1.149 210 D CA -2.160 51.878 54.000 0.064 0.000 0.850 210 D CB 1.377 42.099 40.800 -0.129 0.000 1.061 210 D HN 0.021 nan 8.370 nan 0.000 0.487 211 P HA -0.045 nan 4.420 nan 0.000 0.222 211 P C 0.520 177.808 177.300 -0.020 0.000 1.147 211 P CA 0.658 63.763 63.100 0.009 0.000 0.790 211 P CB 0.376 32.078 31.700 0.002 0.000 0.780 212 N N -0.933 117.736 118.700 -0.052 0.000 2.422 212 N HA -0.037 4.705 4.740 0.004 0.000 0.181 212 N C 0.385 175.832 175.510 -0.106 0.000 1.080 212 N CA 0.428 53.438 53.050 -0.067 0.000 0.893 212 N CB -0.316 38.131 38.487 -0.066 0.000 0.973 212 N HN 0.120 nan 8.380 nan 0.000 0.456 213 E N 0.767 120.856 120.200 -0.183 0.000 2.130 213 E HA 0.126 4.478 4.350 0.004 0.000 0.284 213 E C 0.146 176.651 176.600 -0.158 0.000 1.018 213 E CA -0.226 55.996 56.400 -0.296 0.000 0.817 213 E CB 0.689 29.927 29.700 -0.770 0.000 1.078 213 E HN 0.001 nan 8.360 nan 0.000 0.396 214 K N 2.754 123.106 120.400 -0.079 0.000 2.356 214 K HA 0.225 4.547 4.320 0.004 0.000 0.195 214 K C 0.279 176.900 176.600 0.037 0.000 1.037 214 K CA 0.102 56.385 56.287 -0.006 0.000 1.014 214 K CB 0.005 32.498 32.500 -0.011 0.000 0.815 214 K HN 0.172 nan 8.250 nan 0.000 0.507 215 R N 1.618 122.133 120.500 0.025 0.000 2.738 215 R HA 0.088 4.430 4.340 0.004 0.000 0.268 215 R C -0.254 176.180 176.300 0.223 0.000 1.062 215 R CA -0.182 55.973 56.100 0.092 0.000 1.158 215 R CB 0.140 30.483 30.300 0.071 0.000 1.046 215 R HN 0.087 nan 8.270 nan 0.000 0.493 216 D N 1.865 122.414 120.400 0.248 0.000 2.383 216 D HA 0.027 4.669 4.640 0.004 0.000 0.252 216 D C -0.594 175.994 176.300 0.480 0.000 1.166 216 D CA 0.570 54.784 54.000 0.356 0.000 0.879 216 D CB 0.347 41.352 40.800 0.341 0.000 1.164 216 D HN 0.542 nan 8.370 nan 0.000 0.462 217 H N 1.490 120.581 119.070 0.035 0.000 2.981 217 H HA 0.478 5.037 4.556 0.004 0.000 0.327 217 H C -1.677 173.001 175.328 -1.083 0.000 1.342 217 H CA -1.112 54.677 56.048 -0.431 0.000 1.123 217 H CB 0.770 30.410 29.762 -0.203 0.000 1.851 217 H HN 0.433 nan 8.280 nan 0.000 0.531 218 M N 2.204 121.171 119.600 -1.054 0.000 2.324 218 M HA 0.465 4.947 4.480 0.004 0.000 0.288 218 M C -1.982 174.248 176.300 -0.118 0.000 1.097 218 M CA -0.823 54.088 55.300 -0.649 0.000 0.928 218 M CB 2.170 34.367 32.600 -0.672 0.000 1.648 218 M HN 0.392 nan 8.290 nan 0.000 0.460 219 V N 5.150 125.058 119.914 -0.010 0.000 2.394 219 V HA 0.557 4.679 4.120 0.004 0.000 0.282 219 V C -0.887 175.226 176.094 0.031 0.000 1.031 219 V CA -0.709 61.596 62.300 0.008 0.000 0.881 219 V CB 1.451 33.287 31.823 0.021 0.000 0.982 219 V HN 0.762 nan 8.190 nan 0.000 0.451 220 L N 6.466 127.708 121.223 0.030 0.000 2.362 220 L HA 0.759 5.102 4.340 0.004 0.000 0.275 220 L C -1.030 175.813 176.870 -0.044 0.000 0.998 220 L CA -0.379 54.486 54.840 0.041 0.000 0.820 220 L CB 1.686 43.876 42.059 0.218 0.000 1.270 220 L HN 0.650 nan 8.230 nan 0.000 0.415 221 L N 4.197 125.377 121.223 -0.073 0.000 2.333 221 L HA 0.669 5.011 4.340 0.004 0.000 0.280 221 L C -1.018 175.745 176.870 -0.177 0.000 1.004 221 L CA 0.156 54.900 54.840 -0.160 0.000 0.820 221 L CB 1.564 43.547 42.059 -0.127 0.000 1.247 221 L HN 0.739 nan 8.230 nan 0.000 0.416 222 E N 4.097 124.129 120.200 -0.280 0.000 2.288 222 E HA 0.478 4.831 4.350 0.004 0.000 0.268 222 E C -1.710 174.653 176.600 -0.395 0.000 0.885 222 E CA -0.603 55.672 56.400 -0.209 0.000 0.767 222 E CB 2.344 31.978 29.700 -0.110 0.000 1.220 222 E HN 0.416 nan 8.360 nan 0.000 0.427 223 F N 1.057 121.013 119.950 0.011 0.000 2.493 223 F HA 0.401 4.931 4.527 0.005 0.000 0.329 223 F C -0.519 175.286 175.800 0.008 0.000 1.126 223 F CA -0.763 57.250 58.000 0.021 0.000 0.937 223 F CB 1.733 40.746 39.000 0.022 0.000 1.146 223 F HN 0.087 nan 8.300 nan 0.000 0.442 224 V N 2.591 122.606 119.914 0.168 0.000 2.569 224 V HA 0.601 4.723 4.120 0.004 0.000 0.301 224 V C -0.603 175.510 176.094 0.032 0.000 1.044 224 V CA -0.577 61.759 62.300 0.061 0.000 0.874 224 V CB 2.050 33.879 31.823 0.010 0.000 1.002 224 V HN 0.779 nan 8.190 nan 0.000 0.424 225 T N 3.634 118.167 114.554 -0.034 0.000 2.881 225 T HA 0.724 5.076 4.350 0.004 0.000 0.290 225 T C 0.033 174.585 174.700 -0.247 0.000 1.000 225 T CA -0.285 61.752 62.100 -0.105 0.000 0.978 225 T CB 1.866 70.698 68.868 -0.059 0.000 0.997 225 T HN 0.950 nan 8.240 nan 0.000 0.443 226 A N 2.175 124.737 122.820 -0.430 0.000 2.340 226 A HA 0.913 5.235 4.320 0.004 0.000 0.268 226 A C 0.259 177.554 177.584 -0.481 0.000 1.100 226 A CA -0.236 51.443 52.037 -0.597 0.000 0.803 226 A CB 0.197 18.438 19.000 -1.266 0.000 1.043 226 A HN 1.244 nan 8.150 nan 0.000 0.488 227 A N -0.435 122.029 122.820 -0.592 0.000 2.557 227 A HA 0.787 5.110 4.320 0.004 0.000 0.292 227 A C 0.572 177.787 177.584 -0.616 0.000 1.139 227 A CA -0.003 51.688 52.037 -0.577 0.000 0.665 227 A CB 0.106 18.730 19.000 -0.627 0.000 1.285 227 A HN 2.636 nan 8.150 nan 0.000 0.433 228 G N -1.397 107.248 108.800 -0.258 0.000 2.179 228 G HA2 -0.095 3.868 3.960 0.004 0.000 0.220 228 G HA3 -0.095 3.868 3.960 0.004 0.000 0.220 228 G C -0.128 174.826 174.900 0.089 0.000 0.990 228 G CA 0.265 45.406 45.100 0.068 0.000 0.646 228 G HN 1.098 nan 8.290 nan 0.000 0.517 229 I N 2.309 122.910 120.570 0.051 0.000 2.447 229 I HA 0.396 4.568 4.170 0.004 0.000 0.287 229 I C 1.032 177.262 176.117 0.188 0.000 1.023 229 I CA -0.407 60.939 61.300 0.076 0.000 1.083 229 I CB 1.934 39.913 38.000 -0.035 0.000 1.245 229 I HN 0.255 nan 8.210 nan 0.000 0.434 244 L N 3.711 125.120 121.223 0.310 0.000 2.452 244 L HA 0.356 4.699 4.340 0.004 0.000 0.267 244 L C -1.842 175.063 176.870 0.058 0.000 1.188 244 L CA -1.451 53.507 54.840 0.197 0.000 0.821 244 L CB 0.309 42.520 42.059 0.253 0.000 1.102 244 L HN 0.407 nan 8.230 nan 0.000 0.470 245 P HA 0.182 nan 4.420 nan 0.000 0.278 245 P C -1.223 175.500 177.300 -0.961 0.000 1.238 245 P CA -0.164 62.150 63.100 -1.309 0.000 0.794 245 P CB 0.656 31.439 31.700 -1.528 0.000 0.955 246 F N 0.526 119.831 119.950 -1.074 0.000 2.556 246 F HA 0.839 5.369 4.527 0.004 0.000 0.327 246 F C -2.768 172.558 175.800 -0.790 0.000 1.059 246 F CA -3.293 53.868 58.000 -1.399 0.000 0.953 246 F CB 0.903 38.938 39.000 -1.608 0.000 1.227 246 F HN 0.094 nan 8.300 nan 0.000 0.478 247 P HA 0.364 nan 4.420 nan 0.000 0.283 247 P C -2.540 174.693 177.300 -0.112 0.000 1.278 247 P CA -1.949 60.853 63.100 -0.495 0.000 0.834 247 P CB 1.514 33.023 31.700 -0.319 0.000 1.150 248 P HA -0.149 nan 4.420 nan 0.000 0.218 248 P C 0.723 178.086 177.300 0.105 0.000 1.148 248 P CA 1.584 64.722 63.100 0.064 0.000 0.822 248 P CB -0.100 31.656 31.700 0.092 0.000 0.784 249 D N -1.136 119.334 120.400 0.116 0.000 2.363 249 D HA 0.055 4.697 4.640 0.004 0.000 0.220 249 D C 0.706 177.047 176.300 0.068 0.000 0.994 249 D CA 0.603 54.664 54.000 0.101 0.000 0.890 249 D CB -0.024 40.848 40.800 0.121 0.000 0.906 249 D HN 0.256 nan 8.370 nan 0.000 0.530 250 I N 0.875 121.474 120.570 0.048 0.000 2.406 250 I HA 0.093 4.265 4.170 0.004 0.000 0.290 250 I C -0.049 176.014 176.117 -0.091 0.000 0.999 250 I CA -1.155 60.148 61.300 0.005 0.000 1.124 250 I CB 1.889 39.913 38.000 0.039 0.000 1.289 250 I HN -0.320 nan 8.210 nan 0.000 0.441 251 D N 9.395 129.740 120.400 -0.093 0.000 2.472 251 D HA 0.032 4.675 4.640 0.004 0.000 0.248 251 D C -1.384 174.724 176.300 -0.321 0.000 1.174 251 D CA -1.396 52.504 54.000 -0.167 0.000 0.883 251 D CB 1.144 41.895 40.800 -0.082 0.000 1.149 251 D HN 0.235 nan 8.370 nan 0.000 0.488 252 P HA -0.213 nan 4.420 nan 0.000 0.218 252 P C 1.093 178.249 177.300 -0.240 0.000 1.148 252 P CA 1.305 63.898 63.100 -0.844 0.000 0.822 252 P CB 0.158 31.235 31.700 -1.038 0.000 0.784 253 Q N -0.309 119.417 119.800 -0.122 0.000 2.062 253 Q HA -0.134 4.208 4.340 0.004 0.000 0.209 253 Q C 2.215 178.214 176.000 -0.002 0.000 0.996 253 Q CA 1.786 57.582 55.803 -0.011 0.000 0.859 253 Q CB -0.921 27.803 28.738 -0.023 0.000 0.920 253 Q HN 0.169 nan 8.270 nan 0.000 0.415 254 V N 0.207 120.101 119.914 -0.034 0.000 2.379 254 V HA -0.206 3.916 4.120 0.004 0.000 0.245 254 V C 1.929 178.005 176.094 -0.030 0.000 1.044 254 V CA 1.512 63.800 62.300 -0.021 0.000 1.036 254 V CB -0.709 31.106 31.823 -0.013 0.000 0.664 254 V HN 0.251 nan 8.190 nan 0.000 0.453 255 F N 0.524 120.318 119.950 -0.260 0.000 2.091 255 F HA -0.243 4.287 4.527 0.004 0.000 0.299 255 F C 2.163 177.759 175.800 -0.340 0.000 1.103 255 F CA 1.796 59.580 58.000 -0.360 0.000 1.228 255 F CB -0.342 38.308 39.000 -0.584 0.000 0.984 255 F HN 0.179 nan 8.300 nan 0.000 0.477 256 Y N 0.358 120.663 120.300 0.008 0.000 2.583 256 Y HA -0.026 4.527 4.550 0.004 0.000 0.293 256 Y C 2.000 177.836 175.900 -0.106 0.000 1.157 256 Y CA 0.534 58.597 58.100 -0.062 0.000 1.315 256 Y CB -0.623 37.851 38.460 0.024 0.000 1.021 256 Y HN 0.100 nan 8.280 nan 0.000 0.536 257 E N 0.029 120.224 120.200 -0.009 0.000 2.435 257 E HA 0.064 4.417 4.350 0.004 0.000 0.195 257 E C 0.391 176.940 176.600 -0.086 0.000 1.029 257 E CA 0.209 56.590 56.400 -0.031 0.000 0.865 257 E CB 0.054 29.741 29.700 -0.022 0.000 0.833 257 E HN 0.394 nan 8.360 nan 0.000 0.510 258 L N 2.186 123.303 121.223 -0.176 0.000 2.436 258 L HA 0.195 4.538 4.340 0.004 0.000 0.265 258 L C -2.043 174.719 176.870 -0.181 0.000 1.168 258 L CA -1.940 52.776 54.840 -0.206 0.000 0.815 258 L CB -0.044 41.813 42.059 -0.336 0.000 1.109 258 L HN -0.218 nan 8.230 nan 0.000 0.462 259 P HA 0.025 nan 4.420 nan 0.000 0.269 259 P C 0.090 177.311 177.300 -0.131 0.000 1.209 259 P CA -0.079 62.958 63.100 -0.104 0.000 0.776 259 P CB 0.564 32.218 31.700 -0.076 0.000 0.876 260 E N 1.136 121.280 120.200 -0.092 0.000 2.160 260 E HA -0.227 4.125 4.350 0.004 0.000 0.195 260 E C 1.561 178.113 176.600 -0.079 0.000 0.991 260 E CA 1.009 57.359 56.400 -0.083 0.000 0.810 260 E CB -0.017 29.659 29.700 -0.040 0.000 0.742 260 E HN 0.503 nan 8.360 nan 0.000 0.466 261 E N 0.146 120.307 120.200 -0.064 0.000 2.118 261 E HA -0.165 4.187 4.350 0.004 0.000 0.195 261 E C 2.224 178.789 176.600 -0.058 0.000 0.992 261 E CA 0.884 57.255 56.400 -0.049 0.000 0.804 261 E CB -0.051 29.625 29.700 -0.039 0.000 0.741 261 E HN 0.170 nan 8.360 nan 0.000 0.458 262 V N 1.279 121.140 119.914 -0.089 0.000 2.379 262 V HA -0.230 3.892 4.120 0.004 0.000 0.245 262 V C 2.422 178.437 176.094 -0.131 0.000 1.044 262 V CA 1.495 63.737 62.300 -0.096 0.000 1.036 262 V CB -0.500 31.254 31.823 -0.114 0.000 0.664 262 V HN 0.221 nan 8.190 nan 0.000 0.453 263 Q N 0.047 119.689 119.800 -0.263 0.000 2.096 263 Q HA -0.259 4.084 4.340 0.004 0.000 0.204 263 Q C 2.350 178.352 176.000 0.003 0.000 0.982 263 Q CA 1.782 57.349 55.803 -0.393 0.000 0.850 263 Q CB -0.230 28.164 28.738 -0.573 0.000 0.901 263 Q HN 0.618 nan 8.270 nan 0.000 0.422 264 K N 0.359 120.748 120.400 -0.018 0.000 2.026 264 K HA -0.193 4.129 4.320 0.004 0.000 0.208 264 K C 2.054 178.675 176.600 0.034 0.000 1.048 264 K CA 1.288 57.585 56.287 0.017 0.000 0.929 264 K CB -0.091 32.408 32.500 -0.001 0.000 0.713 264 K HN 0.039 nan 8.250 nan 0.000 0.439 265 E N 1.611 121.823 120.200 0.020 0.000 2.110 265 E HA -0.127 4.225 4.350 0.004 0.000 0.193 265 E C 1.772 178.411 176.600 0.065 0.000 0.988 265 E CA 1.015 57.433 56.400 0.031 0.000 0.804 265 E CB -0.267 29.439 29.700 0.011 0.000 0.745 265 E HN 0.204 nan 8.360 nan 0.000 0.458 266 L N -0.352 120.928 121.223 0.095 0.000 2.261 266 L HA -0.137 4.206 4.340 0.004 0.000 0.216 266 L C 1.820 178.806 176.870 0.193 0.000 1.114 266 L CA 0.646 55.581 54.840 0.158 0.000 0.777 266 L CB -0.237 41.971 42.059 0.248 0.000 0.910 266 L HN 0.268 nan 8.230 nan 0.000 0.440 267 M N -1.632 118.054 119.600 0.142 0.000 2.441 267 M HA 0.128 4.610 4.480 0.004 0.000 0.244 267 M C 2.306 178.744 176.300 0.229 0.000 1.122 267 M CA 0.460 55.845 55.300 0.141 0.000 1.041 267 M CB -0.730 31.812 32.600 -0.096 0.000 1.438 267 M HN 0.159 nan 8.290 nan 0.000 0.484 268 A N 1.487 124.395 122.820 0.147 0.000 2.084 268 A HA -0.190 4.132 4.320 0.004 0.000 0.221 268 A C 1.910 179.552 177.584 0.096 0.000 1.161 268 A CA 1.750 53.850 52.037 0.105 0.000 0.653 268 A CB -0.655 18.378 19.000 0.055 0.000 0.802 268 A HN 0.690 nan 8.150 nan 0.000 0.457 269 E N -1.685 118.563 120.200 0.080 0.000 2.427 269 E HA -0.121 4.231 4.350 0.004 0.000 0.196 269 E C 1.196 177.708 176.600 -0.146 0.000 1.028 269 E CA 0.321 56.659 56.400 -0.104 0.000 0.864 269 E CB -0.178 29.346 29.700 -0.293 0.000 0.813 269 E HN 0.870 nan 8.360 nan 0.000 0.514 270 W N 1.383 122.719 121.300 0.059 0.000 3.290 270 W HA 0.246 4.908 4.660 0.004 0.000 0.287 270 W C 0.073 176.635 176.519 0.072 0.000 1.288 270 W CA 0.236 57.646 57.345 0.109 0.000 1.725 270 W CB 0.321 29.941 29.460 0.267 0.000 1.103 270 W HN 0.057 nan 8.180 nan 0.000 0.670 271 E N 0.000 120.307 120.200 0.179 0.000 2.725 271 E HA 0.000 4.353 4.350 0.004 0.000 0.291 271 E CA 0.000 56.444 56.400 0.073 0.000 0.976 271 E CB 0.000 29.713 29.700 0.021 0.000 0.812 271 E HN 0.000 nan 8.360 nan 0.000 0.440