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 1ll0_1_I DATA FIRST_RESID -5 DATA SEQUENCE RGSHMXTDQA FVTLTTNDAY AKGALVLGSS LKQHRTSRRL AVLTTPQVSD DATA SEQUENCE TMRKALEIVF DEVITVDILD SGDSAHLTLM KRPELGVTLT KLHCWSLTQY DATA SEQUENCE SKCVFMDADT LVLANIDDLF EREELSAAPD PGWPDCFNSG VFVYQPSVET DATA SEQUENCE YNQLLHVASE QGSFDGGDQG LLNTFFNSWA TTDIRKHLPF IYNLSSISIY DATA SEQUENCE SYLPAFKAFG ANAKVVHFLG QTKPWNYTYD TKTKSVRSEX XXXXXXHPQF DATA SEQUENCE LNVWWDIFTT SVVPLLQQFG LV 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 -5 R HA 0.000 nan 4.340 nan 0.000 0.208 -5 R C 0.000 176.222 176.300 -0.130 0.000 0.893 -5 R CA 0.000 56.038 56.100 -0.103 0.000 0.921 -5 R CB 0.000 30.220 30.300 -0.133 0.000 0.687 -4 G N 1.334 110.070 108.800 -0.106 0.000 2.630 -4 G HA2 0.217 4.177 3.960 0.000 0.000 0.236 -4 G HA3 0.217 4.177 3.960 0.000 0.000 0.236 -4 G C -0.276 174.529 174.900 -0.158 0.000 1.248 -4 G CA -0.269 44.776 45.100 -0.092 0.000 0.844 -4 G HN 0.612 nan 8.290 nan 0.000 0.588 -3 S N 0.279 115.916 115.700 -0.105 0.000 2.580 -3 S HA 0.390 4.860 4.470 0.000 0.000 0.266 -3 S C -0.017 174.602 174.600 0.031 0.000 1.354 -3 S CA -0.026 58.129 58.200 -0.075 0.000 1.008 -3 S CB 0.196 63.392 63.200 -0.007 0.000 0.898 -3 S HN 0.958 nan 8.310 nan 0.000 0.555 -2 H N -0.115 118.943 119.070 -0.020 0.000 3.046 -2 H HA 0.475 5.031 4.556 0.000 0.000 0.363 -2 H C -0.904 174.406 175.328 -0.029 0.000 1.203 -2 H CA -1.236 54.797 56.048 -0.025 0.000 1.169 -2 H CB -0.256 29.495 29.762 -0.018 0.000 1.851 -2 H HN 0.343 nan 8.280 nan 0.000 0.546 2 D N 0.012 120.428 120.400 0.027 0.000 2.218 2 D HA 0.122 4.762 4.640 0.000 0.000 0.307 2 D C 0.436 176.845 176.300 0.180 0.000 1.086 2 D CA 0.271 54.292 54.000 0.035 0.000 0.886 2 D CB 0.153 40.940 40.800 -0.021 0.000 1.645 2 D HN 0.534 nan 8.370 nan 0.000 0.523 3 Q N 0.281 120.117 119.800 0.060 0.000 2.301 3 Q HA 0.804 5.144 4.340 0.000 0.000 0.267 3 Q C -0.941 174.943 176.000 -0.193 0.000 1.035 3 Q CA -1.064 54.663 55.803 -0.126 0.000 0.856 3 Q CB 2.801 31.185 28.738 -0.591 0.000 1.337 3 Q HN 0.307 nan 8.270 nan 0.000 0.450 4 A N 1.013 123.660 122.820 -0.288 0.000 2.540 4 A HA 0.678 4.998 4.320 0.000 0.000 0.291 4 A C -2.016 175.479 177.584 -0.148 0.000 1.083 4 A CA -0.701 51.173 52.037 -0.272 0.000 0.650 4 A CB 0.867 19.417 19.000 -0.751 0.000 1.292 4 A HN 0.535 nan 8.150 nan 0.000 0.435 5 F N 0.723 120.623 119.950 -0.084 0.000 2.404 5 F HA 0.549 5.076 4.527 0.000 0.000 0.354 5 F C 0.180 175.895 175.800 -0.141 0.000 1.122 5 F CA -0.245 57.703 58.000 -0.086 0.000 1.080 5 F CB 1.999 40.954 39.000 -0.075 0.000 1.131 5 F HN 0.314 nan 8.300 nan 0.000 0.471 6 V N 2.581 122.440 119.914 -0.090 0.000 2.513 6 V HA 0.685 4.805 4.120 0.000 0.000 0.299 6 V C -0.064 175.690 176.094 -0.568 0.000 1.035 6 V CA -0.526 61.681 62.300 -0.155 0.000 0.889 6 V CB 1.811 33.639 31.823 0.008 0.000 0.988 6 V HN 0.785 nan 8.190 nan 0.000 0.440 7 T N 3.708 118.016 114.554 -0.411 0.000 2.883 7 T HA 0.712 5.062 4.350 0.000 0.000 0.301 7 T C -1.774 172.779 174.700 -0.246 0.000 1.158 7 T CA -0.431 61.332 62.100 -0.561 0.000 1.007 7 T CB 1.605 70.354 68.868 -0.198 0.000 1.186 7 T HN 0.544 nan 8.240 nan 0.000 0.499 8 L N 2.432 123.611 121.223 -0.074 0.000 2.346 8 L HA 0.834 5.174 4.340 0.000 0.000 0.274 8 L C -0.462 176.409 176.870 0.002 0.000 1.007 8 L CA -0.033 54.843 54.840 0.060 0.000 0.818 8 L CB 2.163 44.370 42.059 0.246 0.000 1.284 8 L HN 0.677 nan 8.230 nan 0.000 0.424 9 T N 1.839 116.362 114.554 -0.051 0.000 3.009 9 T HA 0.282 4.632 4.350 0.000 0.000 0.346 9 T C 0.717 175.371 174.700 -0.076 0.000 1.092 9 T CA 0.193 62.256 62.100 -0.061 0.000 1.080 9 T CB 0.148 68.945 68.868 -0.118 0.000 1.037 9 T HN 0.843 nan 8.240 nan 0.000 0.487 10 T N 2.276 116.762 114.554 -0.115 0.000 3.113 10 T HA 0.141 4.491 4.350 0.000 0.000 0.263 10 T C 0.651 175.305 174.700 -0.076 0.000 1.143 10 T CA 0.294 62.325 62.100 -0.115 0.000 1.090 10 T CB -0.531 68.224 68.868 -0.188 0.000 0.922 10 T HN 0.806 nan 8.240 nan 0.000 0.521 11 N N -1.005 117.665 118.700 -0.049 0.000 3.501 11 N HA 0.145 4.885 4.740 0.000 0.000 0.235 11 N C -0.910 174.582 175.510 -0.031 0.000 1.442 11 N CA -0.570 52.468 53.050 -0.020 0.000 0.872 11 N CB 0.186 38.682 38.487 0.015 0.000 1.414 11 N HN -0.223 nan 8.380 nan 0.000 0.485 12 D N -0.366 120.010 120.400 -0.041 0.000 2.182 12 D HA -0.029 4.611 4.640 0.000 0.000 0.201 12 D C 1.732 177.935 176.300 -0.161 0.000 0.986 12 D CA 2.176 56.129 54.000 -0.079 0.000 0.847 12 D CB -0.269 40.504 40.800 -0.046 0.000 0.942 12 D HN 0.633 nan 8.370 nan 0.000 0.467 13 A N 0.060 122.778 122.820 -0.170 0.000 1.835 13 A HA -0.218 4.102 4.320 0.000 0.000 0.215 13 A C 1.890 178.859 177.584 -1.025 0.000 1.199 13 A CA 1.238 52.987 52.037 -0.480 0.000 0.615 13 A CB -1.301 17.577 19.000 -0.204 0.000 0.838 13 A HN 0.260 nan 8.150 nan 0.000 0.444 14 Y N 0.217 120.040 120.300 -0.794 0.000 2.315 14 Y HA -0.111 4.439 4.550 0.000 0.000 0.288 14 Y C 2.868 178.447 175.900 -0.535 0.000 1.154 14 Y CA 0.639 58.251 58.100 -0.813 0.000 1.229 14 Y CB -0.720 37.592 38.460 -0.248 0.000 0.980 14 Y HN 0.350 nan 8.280 nan 0.000 0.540 15 A N 0.359 123.040 122.820 -0.230 0.000 1.958 15 A HA -0.303 4.017 4.320 0.000 0.000 0.221 15 A C 2.234 179.723 177.584 -0.159 0.000 1.178 15 A CA 2.168 54.105 52.037 -0.167 0.000 0.642 15 A CB -0.540 18.375 19.000 -0.141 0.000 0.816 15 A HN 0.474 nan 8.150 nan 0.000 0.453 16 K N -1.141 119.109 120.400 -0.250 0.000 2.001 16 K HA -0.069 4.251 4.320 0.000 0.000 0.208 16 K C 2.233 178.841 176.600 0.014 0.000 1.048 16 K CA 1.059 57.303 56.287 -0.073 0.000 0.932 16 K CB -0.563 31.874 32.500 -0.104 0.000 0.715 16 K HN 0.452 nan 8.250 nan 0.000 0.437 17 G N 1.418 110.178 108.800 -0.067 0.000 2.469 17 G HA2 -0.304 3.656 3.960 0.000 0.000 0.220 17 G HA3 -0.304 3.656 3.960 0.000 0.000 0.220 17 G C 1.645 176.669 174.900 0.206 0.000 1.136 17 G CA 1.118 46.419 45.100 0.335 0.000 0.759 17 G HN 0.365 nan 8.290 nan 0.000 0.562 18 A N 0.508 123.381 122.820 0.088 0.000 1.902 18 A HA 0.072 4.392 4.320 0.000 0.000 0.217 18 A C 2.443 180.164 177.584 0.228 0.000 1.181 18 A CA 1.328 53.440 52.037 0.125 0.000 0.623 18 A CB -0.379 18.596 19.000 -0.040 0.000 0.818 18 A HN 0.372 nan 8.150 nan 0.000 0.443 19 L N -0.563 120.734 121.223 0.123 0.000 2.056 19 L HA -0.151 4.189 4.340 0.000 0.000 0.207 19 L C 2.528 179.379 176.870 -0.032 0.000 1.078 19 L CA 1.080 55.971 54.840 0.084 0.000 0.749 19 L CB -0.516 41.550 42.059 0.011 0.000 0.901 19 L HN 0.268 nan 8.230 nan 0.000 0.433 20 V N -0.171 119.686 119.914 -0.095 0.000 2.307 20 V HA -0.298 3.822 4.120 0.000 0.000 0.245 20 V C 2.331 178.340 176.094 -0.142 0.000 1.045 20 V CA 1.451 63.587 62.300 -0.274 0.000 1.024 20 V CB -0.382 31.024 31.823 -0.696 0.000 0.651 20 V HN 0.341 nan 8.190 nan 0.000 0.449 21 L N 0.522 121.742 121.223 -0.004 0.000 1.944 21 L HA -0.198 4.142 4.340 0.000 0.000 0.218 21 L C 2.544 179.350 176.870 -0.106 0.000 1.075 21 L CA 2.463 57.309 54.840 0.011 0.000 0.767 21 L CB -1.152 40.964 42.059 0.095 0.000 0.890 21 L HN 0.433 nan 8.230 nan 0.000 0.434 22 G N -1.201 107.513 108.800 -0.142 0.000 2.529 22 G HA2 -0.340 3.620 3.960 0.000 0.000 0.219 22 G HA3 -0.340 3.620 3.960 0.000 0.000 0.219 22 G C 1.591 176.294 174.900 -0.328 0.000 1.177 22 G CA 1.127 45.969 45.100 -0.431 0.000 0.773 22 G HN 0.497 nan 8.290 nan 0.000 0.573 23 S N 0.796 116.355 115.700 -0.236 0.000 2.374 23 S HA -0.204 4.266 4.470 0.000 0.000 0.227 23 S C 2.801 177.297 174.600 -0.173 0.000 1.037 23 S CA 1.952 60.031 58.200 -0.202 0.000 1.024 23 S CB -0.394 62.693 63.200 -0.188 0.000 0.861 23 S HN 0.735 nan 8.310 nan 0.000 0.456 24 S N 1.864 117.481 115.700 -0.138 0.000 2.368 24 S HA 0.012 4.482 4.470 0.000 0.000 0.224 24 S C 1.848 176.436 174.600 -0.021 0.000 1.029 24 S CA 0.814 58.989 58.200 -0.041 0.000 0.988 24 S CB -0.758 62.451 63.200 0.016 0.000 0.838 24 S HN 0.416 nan 8.310 nan 0.000 0.462 25 L N 1.065 122.193 121.223 -0.159 0.000 2.012 25 L HA -0.137 4.204 4.340 0.000 0.000 0.210 25 L C 2.933 179.682 176.870 -0.202 0.000 1.073 25 L CA 1.736 56.416 54.840 -0.267 0.000 0.748 25 L CB -0.449 41.306 42.059 -0.507 0.000 0.891 25 L HN 0.359 nan 8.230 nan 0.000 0.431 26 K N -0.461 119.814 120.400 -0.208 0.000 2.001 26 K HA -0.254 4.066 4.320 0.000 0.000 0.208 26 K C 2.076 178.592 176.600 -0.140 0.000 1.048 26 K CA 1.478 57.666 56.287 -0.166 0.000 0.932 26 K CB -0.238 32.158 32.500 -0.173 0.000 0.715 26 K HN 0.277 nan 8.250 nan 0.000 0.437 27 Q N 0.461 120.157 119.800 -0.174 0.000 2.217 27 Q HA -0.213 4.127 4.340 0.000 0.000 0.209 27 Q C 0.754 176.548 176.000 -0.343 0.000 0.988 27 Q CA 1.468 57.120 55.803 -0.251 0.000 0.878 27 Q CB 0.048 28.604 28.738 -0.303 0.000 0.909 27 Q HN 0.448 nan 8.270 nan 0.000 0.424 28 H N 0.251 119.269 119.070 -0.087 0.000 2.568 28 H HA 0.214 4.770 4.556 0.000 0.000 0.302 28 H C -0.264 175.033 175.328 -0.053 0.000 1.065 28 H CA 0.037 56.048 56.048 -0.062 0.000 1.140 28 H CB 0.125 29.846 29.762 -0.067 0.000 1.474 28 H HN 0.250 nan 8.280 nan 0.000 0.545 29 R N 0.661 121.156 120.500 -0.008 0.000 3.127 29 R HA -0.148 4.192 4.340 0.000 0.000 0.247 29 R C 0.225 176.536 176.300 0.019 0.000 0.896 29 R CA 0.706 56.804 56.100 -0.003 0.000 0.624 29 R CB -2.004 28.300 30.300 0.007 0.000 1.154 29 R HN 0.198 nan 8.270 nan 0.000 0.474 30 T N -0.983 113.565 114.554 -0.010 0.000 2.899 30 T HA 0.280 4.630 4.350 0.000 0.000 0.295 30 T C 1.381 176.109 174.700 0.048 0.000 1.033 30 T CA 0.021 62.138 62.100 0.028 0.000 1.084 30 T CB 1.070 69.906 68.868 -0.053 0.000 0.979 30 T HN 0.425 nan 8.240 nan 0.000 0.532 31 S N 3.562 119.313 115.700 0.085 0.000 2.540 31 S HA 0.318 4.788 4.470 0.000 0.000 0.218 31 S C 0.770 175.390 174.600 0.032 0.000 0.977 31 S CA -0.696 57.543 58.200 0.066 0.000 0.918 31 S CB 0.154 63.389 63.200 0.059 0.000 0.806 31 S HN 0.550 nan 8.310 nan 0.000 0.496 32 R N 1.675 122.208 120.500 0.055 0.000 2.602 32 R HA 0.526 4.866 4.340 0.000 0.000 0.237 32 R C 0.278 176.597 176.300 0.032 0.000 1.219 32 R CA -0.610 55.484 56.100 -0.011 0.000 1.121 32 R CB 0.266 30.547 30.300 -0.032 0.000 1.408 32 R HN 0.298 nan 8.270 nan 0.000 0.559 33 R N 0.482 120.991 120.500 0.015 0.000 2.532 33 R HA 0.485 4.825 4.340 0.000 0.000 0.272 33 R C -0.252 176.074 176.300 0.043 0.000 1.032 33 R CA -0.723 55.386 56.100 0.016 0.000 1.089 33 R CB 0.543 30.889 30.300 0.077 0.000 1.098 33 R HN 0.337 nan 8.270 nan 0.000 0.526 34 L N 1.585 122.811 121.223 0.005 0.000 2.316 34 L HA 0.510 4.850 4.340 0.000 0.000 0.280 34 L C -0.242 176.767 176.870 0.232 0.000 1.006 34 L CA -0.695 54.145 54.840 -0.001 0.000 0.836 34 L CB 1.704 43.539 42.059 -0.373 0.000 1.221 34 L HN 0.670 nan 8.230 nan 0.000 0.418 35 A N 3.356 126.334 122.820 0.265 0.000 2.337 35 A HA 0.860 5.181 4.320 0.000 0.000 0.331 35 A C -1.073 176.634 177.584 0.205 0.000 1.137 35 A CA -0.627 51.565 52.037 0.259 0.000 0.807 35 A CB 2.309 21.372 19.000 0.104 0.000 1.250 35 A HN 0.435 nan 8.150 nan 0.000 0.468 36 V N 2.883 122.762 119.914 -0.059 0.000 2.733 36 V HA 0.551 4.671 4.120 0.000 0.000 0.306 36 V C -1.367 174.617 176.094 -0.184 0.000 1.084 36 V CA -0.611 61.484 62.300 -0.341 0.000 0.905 36 V CB 1.551 32.715 31.823 -1.099 0.000 1.010 36 V HN 0.806 nan 8.190 nan 0.000 0.424 37 L N 6.534 127.699 121.223 -0.096 0.000 2.276 37 L HA 0.700 5.040 4.340 0.000 0.000 0.286 37 L C 0.472 177.298 176.870 -0.074 0.000 1.061 37 L CA -0.078 54.742 54.840 -0.034 0.000 0.807 37 L CB 1.749 43.847 42.059 0.065 0.000 1.177 37 L HN 0.884 nan 8.230 nan 0.000 0.429 38 T N -1.213 113.294 114.554 -0.078 0.000 2.924 38 T HA 0.706 5.056 4.350 0.000 0.000 0.291 38 T C -0.157 174.507 174.700 -0.060 0.000 1.045 38 T CA -0.696 61.354 62.100 -0.083 0.000 1.015 38 T CB 2.106 70.912 68.868 -0.103 0.000 1.103 38 T HN 0.603 nan 8.240 nan 0.000 0.496 39 T N -1.457 113.066 114.554 -0.053 0.000 2.942 39 T HA 0.584 4.934 4.350 0.000 0.000 0.289 39 T C -2.127 172.551 174.700 -0.037 0.000 1.044 39 T CA -2.139 59.937 62.100 -0.040 0.000 1.023 39 T CB 1.244 70.095 68.868 -0.029 0.000 1.123 39 T HN 0.298 nan 8.240 nan 0.000 0.512 40 P HA -0.102 nan 4.420 nan 0.000 0.220 40 P C 1.436 178.725 177.300 -0.018 0.000 1.144 40 P CA 0.816 63.903 63.100 -0.021 0.000 0.800 40 P CB 0.091 31.783 31.700 -0.013 0.000 0.772 41 Q N -0.504 119.285 119.800 -0.018 0.000 2.364 41 Q HA -0.029 4.311 4.340 0.000 0.000 0.207 41 Q C 0.163 176.151 176.000 -0.020 0.000 0.970 41 Q CA 0.605 56.399 55.803 -0.014 0.000 0.888 41 Q CB -0.762 27.968 28.738 -0.013 0.000 0.951 41 Q HN 0.062 nan 8.270 nan 0.000 0.469 42 V N 1.905 121.799 119.914 -0.033 0.000 2.488 42 V HA 0.144 4.264 4.120 0.000 0.000 0.277 42 V C 0.249 176.320 176.094 -0.038 0.000 1.046 42 V CA -0.225 62.048 62.300 -0.044 0.000 0.986 42 V CB 0.776 32.559 31.823 -0.067 0.000 0.989 42 V HN 0.342 nan 8.190 nan 0.000 0.475 43 S N 3.257 118.938 115.700 -0.033 0.000 2.552 43 S HA 0.000 4.470 4.470 0.000 0.000 0.289 43 S C 0.905 175.489 174.600 -0.027 0.000 1.304 43 S CA -0.360 57.827 58.200 -0.021 0.000 1.063 43 S CB 0.502 63.695 63.200 -0.011 0.000 0.848 43 S HN 0.739 nan 8.310 nan 0.000 0.499 44 D N 3.057 123.451 120.400 -0.011 0.000 2.149 44 D HA -0.136 4.504 4.640 0.000 0.000 0.194 44 D C 1.822 178.122 176.300 -0.001 0.000 1.001 44 D CA 2.100 56.097 54.000 -0.004 0.000 0.849 44 D CB -0.628 40.179 40.800 0.013 0.000 0.939 44 D HN 0.783 nan 8.370 nan 0.000 0.449 45 T N 1.208 115.771 114.554 0.016 0.000 2.614 45 T HA -0.215 4.135 4.350 0.000 0.000 0.263 45 T C 1.941 176.581 174.700 -0.100 0.000 1.055 45 T CA 1.438 63.563 62.100 0.041 0.000 1.162 45 T CB -0.356 68.561 68.868 0.081 0.000 0.863 45 T HN 0.040 nan 8.240 nan 0.000 0.414 46 M N 1.544 121.079 119.600 -0.108 0.000 2.144 46 M HA -0.096 4.384 4.480 0.000 0.000 0.260 46 M C 2.154 178.328 176.300 -0.210 0.000 1.067 46 M CA 1.571 56.766 55.300 -0.175 0.000 1.095 46 M CB -0.492 32.043 32.600 -0.108 0.000 1.365 46 M HN 0.130 nan 8.290 nan 0.000 0.406 47 R N -0.238 120.176 120.500 -0.143 0.000 2.120 47 R HA -0.111 4.229 4.340 0.000 0.000 0.234 47 R C 1.946 178.165 176.300 -0.135 0.000 1.123 47 R CA 1.604 57.629 56.100 -0.125 0.000 0.975 47 R CB -0.150 30.103 30.300 -0.077 0.000 0.866 47 R HN 0.410 nan 8.270 nan 0.000 0.446 48 K N -0.520 119.789 120.400 -0.152 0.000 2.296 48 K HA 0.042 4.362 4.320 0.000 0.000 0.200 48 K C 1.872 178.286 176.600 -0.310 0.000 1.048 48 K CA 0.838 57.061 56.287 -0.107 0.000 0.966 48 K CB 0.175 32.734 32.500 0.099 0.000 0.754 48 K HN 0.245 nan 8.250 nan 0.000 0.466 49 A N 1.292 123.713 122.820 -0.664 0.000 1.897 49 A HA -0.069 4.251 4.320 0.000 0.000 0.215 49 A C 2.032 179.457 177.584 -0.264 0.000 1.181 49 A CA 0.891 52.476 52.037 -0.753 0.000 0.620 49 A CB -0.451 18.075 19.000 -0.791 0.000 0.821 49 A HN 0.134 nan 8.150 nan 0.000 0.443 50 L N 0.047 121.157 121.223 -0.188 0.000 2.042 50 L HA -0.224 4.116 4.340 0.000 0.000 0.210 50 L C 2.473 179.367 176.870 0.039 0.000 1.076 50 L CA 1.627 56.431 54.840 -0.060 0.000 0.749 50 L CB -0.612 41.346 42.059 -0.168 0.000 0.893 50 L HN 0.517 nan 8.230 nan 0.000 0.432 51 E N -0.089 120.104 120.200 -0.012 0.000 2.333 51 E HA -0.203 4.147 4.350 0.000 0.000 0.198 51 E C 2.048 178.686 176.600 0.063 0.000 1.007 51 E CA 0.827 57.250 56.400 0.039 0.000 0.845 51 E CB 0.012 29.727 29.700 0.025 0.000 0.766 51 E HN 0.493 nan 8.360 nan 0.000 0.507 52 I N 0.714 121.312 120.570 0.047 0.000 2.277 52 I HA -0.150 4.020 4.170 0.000 0.000 0.243 52 I C 2.429 178.568 176.117 0.036 0.000 1.094 52 I CA 0.813 62.147 61.300 0.056 0.000 1.393 52 I CB -0.965 37.076 38.000 0.068 0.000 1.078 52 I HN -0.025 nan 8.210 nan 0.000 0.417 53 V N 0.193 120.136 119.914 0.048 0.000 2.346 53 V HA -0.098 4.023 4.120 0.000 0.000 0.244 53 V C 0.971 177.020 176.094 -0.075 0.000 1.037 53 V CA 0.900 63.191 62.300 -0.016 0.000 1.029 53 V CB -0.537 31.288 31.823 0.002 0.000 0.663 53 V HN 0.005 nan 8.190 nan 0.000 0.454 54 F N 0.774 120.693 119.950 -0.052 0.000 2.371 54 F HA 0.285 4.812 4.527 0.000 0.000 0.329 54 F C 1.441 177.229 175.800 -0.019 0.000 1.107 54 F CA -0.572 57.405 58.000 -0.038 0.000 1.137 54 F CB 0.374 39.351 39.000 -0.040 0.000 1.214 54 F HN -0.026 nan 8.300 nan 0.000 0.536 55 D N 0.378 120.864 120.400 0.144 0.000 2.120 55 D HA -0.062 4.578 4.640 0.000 0.000 0.202 55 D C 0.174 176.549 176.300 0.125 0.000 0.972 55 D CA 1.343 55.401 54.000 0.096 0.000 0.837 55 D CB 0.175 41.015 40.800 0.066 0.000 0.989 55 D HN 0.539 nan 8.370 nan 0.000 0.469 56 E N 0.001 120.305 120.200 0.173 0.000 2.212 56 E HA 0.418 4.768 4.350 0.000 0.000 0.268 56 E C -1.033 175.628 176.600 0.102 0.000 0.902 56 E CA -0.457 56.025 56.400 0.136 0.000 0.779 56 E CB 3.188 32.992 29.700 0.174 0.000 1.172 56 E HN -0.276 nan 8.360 nan 0.000 0.409 57 V N 4.612 124.551 119.914 0.041 0.000 2.320 57 V HA 0.195 4.315 4.120 0.000 0.000 0.257 57 V C -0.424 175.654 176.094 -0.027 0.000 0.996 57 V CA -0.505 61.779 62.300 -0.027 0.000 0.928 57 V CB -0.113 31.684 31.823 -0.045 0.000 1.169 57 V HN 0.576 nan 8.190 nan 0.000 0.475 58 I N 2.107 122.672 120.570 -0.009 0.000 2.683 58 I HA 0.120 4.290 4.170 0.000 0.000 0.286 58 I C 1.043 177.136 176.117 -0.039 0.000 1.175 58 I CA 1.313 62.608 61.300 -0.009 0.000 1.429 58 I CB 0.613 38.626 38.000 0.021 0.000 1.371 58 I HN 0.345 nan 8.210 nan 0.000 0.569 59 T N 6.146 120.672 114.554 -0.047 0.000 2.767 59 T HA 0.554 4.904 4.350 0.000 0.000 0.284 59 T C -0.345 174.302 174.700 -0.088 0.000 0.973 59 T CA -0.469 61.595 62.100 -0.060 0.000 0.996 59 T CB 0.878 69.716 68.868 -0.050 0.000 0.927 59 T HN 0.243 nan 8.240 nan 0.000 0.456 60 V N 3.557 123.409 119.914 -0.103 0.000 2.448 60 V HA 0.509 4.629 4.120 0.000 0.000 0.295 60 V C -0.520 175.507 176.094 -0.112 0.000 1.025 60 V CA -0.832 61.361 62.300 -0.178 0.000 0.859 60 V CB 1.845 33.529 31.823 -0.231 0.000 0.988 60 V HN 0.837 nan 8.190 nan 0.000 0.431 61 D N 3.700 124.038 120.400 -0.103 0.000 2.378 61 D HA 0.310 4.950 4.640 0.000 0.000 0.265 61 D C 0.956 177.262 176.300 0.011 0.000 1.229 61 D CA -0.508 53.472 54.000 -0.034 0.000 0.914 61 D CB 1.012 41.795 40.800 -0.029 0.000 1.140 61 D HN 0.521 nan 8.370 nan 0.000 0.516 62 I N -0.064 120.545 120.570 0.065 0.000 2.700 62 I HA -0.099 4.071 4.170 0.000 0.000 0.261 62 I C 1.269 177.540 176.117 0.256 0.000 1.219 62 I CA 0.551 61.952 61.300 0.168 0.000 1.463 62 I CB -0.142 37.972 38.000 0.190 0.000 1.092 62 I HN 0.253 nan 8.210 nan 0.000 0.452 63 L N 0.838 122.162 121.223 0.169 0.000 2.201 63 L HA -0.034 4.306 4.340 0.000 0.000 0.212 63 L C 1.140 178.072 176.870 0.104 0.000 1.105 63 L CA 0.613 55.579 54.840 0.209 0.000 0.775 63 L CB -0.728 41.393 42.059 0.103 0.000 0.913 63 L HN 0.335 nan 8.230 nan 0.000 0.440 64 D N 0.347 120.741 120.400 -0.010 0.000 2.401 64 D HA -0.044 4.596 4.640 0.000 0.000 0.254 64 D C 1.043 177.102 176.300 -0.402 0.000 1.192 64 D CA 0.176 54.090 54.000 -0.143 0.000 0.885 64 D CB 1.428 42.182 40.800 -0.076 0.000 1.147 64 D HN 0.010 nan 8.370 nan 0.000 0.478 65 S N 2.670 117.998 115.700 -0.620 0.000 2.462 65 S HA -0.126 4.344 4.470 0.000 0.000 0.243 65 S C 1.832 176.238 174.600 -0.324 0.000 1.003 65 S CA 0.905 58.602 58.200 -0.838 0.000 0.970 65 S CB 0.045 63.005 63.200 -0.400 0.000 0.762 65 S HN 0.698 nan 8.310 nan 0.000 0.510 66 G N 0.962 109.655 108.800 -0.177 0.000 2.623 66 G HA2 -0.050 3.910 3.960 0.000 0.000 0.214 66 G HA3 -0.050 3.910 3.960 0.000 0.000 0.214 66 G C 0.253 175.155 174.900 0.004 0.000 1.138 66 G CA -0.182 44.882 45.100 -0.059 0.000 0.794 66 G HN 0.413 nan 8.290 nan 0.000 0.535 67 D N 0.927 121.337 120.400 0.016 0.000 2.424 67 D HA 0.063 4.703 4.640 0.000 0.000 0.244 67 D C 1.945 178.370 176.300 0.207 0.000 1.134 67 D CA 0.426 54.496 54.000 0.118 0.000 0.881 67 D CB 1.384 42.262 40.800 0.130 0.000 1.191 67 D HN 0.161 nan 8.370 nan 0.000 0.445 68 S N 3.499 119.358 115.700 0.265 0.000 2.372 68 S HA -0.275 4.195 4.470 0.000 0.000 0.227 68 S C 1.986 176.733 174.600 0.244 0.000 1.044 68 S CA 1.297 59.662 58.200 0.276 0.000 1.050 68 S CB -0.414 63.029 63.200 0.405 0.000 0.901 68 S HN 0.597 nan 8.310 nan 0.000 0.447 69 A N 1.622 124.628 122.820 0.311 0.000 1.969 69 A HA -0.052 4.268 4.320 0.000 0.000 0.218 69 A C 1.867 179.542 177.584 0.151 0.000 1.169 69 A CA 1.710 53.861 52.037 0.190 0.000 0.635 69 A CB -1.237 17.916 19.000 0.256 0.000 0.810 69 A HN 0.658 nan 8.150 nan 0.000 0.445 70 H N 0.217 119.348 119.070 0.101 0.000 2.280 70 H HA -0.253 4.303 4.556 0.000 0.000 0.284 70 H C 1.719 177.064 175.328 0.027 0.000 1.108 70 H CA 2.597 58.680 56.048 0.058 0.000 1.163 70 H CB -0.550 29.244 29.762 0.053 0.000 1.358 70 H HN 0.352 nan 8.280 nan 0.000 0.505 71 L N -0.786 120.486 121.223 0.081 0.000 2.137 71 L HA -0.283 4.057 4.340 0.000 0.000 0.213 71 L C 2.433 179.257 176.870 -0.077 0.000 1.085 71 L CA 2.011 56.845 54.840 -0.011 0.000 0.760 71 L CB -0.496 41.584 42.059 0.035 0.000 0.893 71 L HN 0.504 nan 8.230 nan 0.000 0.434 72 T N -0.611 113.904 114.554 -0.066 0.000 2.851 72 T HA -0.137 4.213 4.350 0.000 0.000 0.262 72 T C 1.756 176.396 174.700 -0.100 0.000 1.043 72 T CA 0.855 62.903 62.100 -0.088 0.000 1.140 72 T CB -0.247 68.567 68.868 -0.090 0.000 0.872 72 T HN 0.148 nan 8.240 nan 0.000 0.446 73 L N 1.245 122.404 121.223 -0.107 0.000 2.081 73 L HA -0.066 4.274 4.340 0.000 0.000 0.212 73 L C 2.131 178.914 176.870 -0.145 0.000 1.080 73 L CA 1.675 56.447 54.840 -0.113 0.000 0.754 73 L CB -0.800 41.191 42.059 -0.114 0.000 0.893 73 L HN 0.148 nan 8.230 nan 0.000 0.433 74 M N -0.483 118.995 119.600 -0.202 0.000 2.065 74 M HA -0.232 4.248 4.480 0.000 0.000 0.259 74 M C 2.346 178.584 176.300 -0.103 0.000 1.069 74 M CA 2.033 57.233 55.300 -0.167 0.000 1.110 74 M CB -1.144 31.356 32.600 -0.167 0.000 1.328 74 M HN 0.259 nan 8.290 nan 0.000 0.405 75 K N 0.848 121.191 120.400 -0.095 0.000 2.097 75 K HA -0.085 4.235 4.320 0.000 0.000 0.206 75 K C 0.274 176.832 176.600 -0.070 0.000 1.049 75 K CA 1.337 57.578 56.287 -0.077 0.000 0.933 75 K CB 0.143 32.592 32.500 -0.084 0.000 0.717 75 K HN 0.267 nan 8.250 nan 0.000 0.442 76 R N -0.307 120.149 120.500 -0.073 0.000 2.629 76 R HA 0.207 4.547 4.340 0.000 0.000 0.275 76 R C -2.376 173.890 176.300 -0.058 0.000 1.719 76 R CA -1.553 54.510 56.100 -0.062 0.000 1.472 76 R CB 1.423 31.685 30.300 -0.064 0.000 1.237 76 R HN 0.044 nan 8.270 nan 0.000 0.589 77 P HA -0.243 nan 4.420 nan 0.000 0.219 77 P C 1.133 178.413 177.300 -0.033 0.000 1.146 77 P CA 1.117 64.190 63.100 -0.044 0.000 0.808 77 P CB 0.337 32.014 31.700 -0.038 0.000 0.779 78 E N 0.193 120.373 120.200 -0.033 0.000 2.347 78 E HA -0.101 4.249 4.350 0.000 0.000 0.196 78 E C 1.024 177.605 176.600 -0.032 0.000 1.008 78 E CA 0.761 57.144 56.400 -0.028 0.000 0.852 78 E CB -0.949 28.734 29.700 -0.029 0.000 0.783 78 E HN 0.329 nan 8.360 nan 0.000 0.505 79 L N 1.484 122.685 121.223 -0.038 0.000 2.888 79 L HA 0.302 4.642 4.340 0.000 0.000 0.237 79 L C 1.730 178.587 176.870 -0.022 0.000 1.288 79 L CA -0.046 54.771 54.840 -0.039 0.000 1.110 79 L CB 0.037 42.064 42.059 -0.054 0.000 1.441 79 L HN 0.120 nan 8.230 nan 0.000 0.474 80 G N 0.284 109.076 108.800 -0.013 0.000 2.453 80 G HA2 -0.180 3.780 3.960 0.000 0.000 0.215 80 G HA3 -0.180 3.780 3.960 0.000 0.000 0.215 80 G C 1.421 176.332 174.900 0.017 0.000 1.201 80 G CA 0.746 45.850 45.100 0.005 0.000 0.784 80 G HN 0.195 nan 8.290 nan 0.000 0.545 81 V N 1.130 121.045 119.914 0.001 0.000 2.407 81 V HA -0.178 3.942 4.120 0.000 0.000 0.248 81 V C 3.141 179.245 176.094 0.015 0.000 1.055 81 V CA 2.283 64.583 62.300 0.001 0.000 1.049 81 V CB -1.003 30.803 31.823 -0.028 0.000 0.662 81 V HN 0.394 nan 8.190 nan 0.000 0.455 82 T N 0.759 115.311 114.554 -0.002 0.000 2.674 82 T HA -0.139 4.211 4.350 0.000 0.000 0.265 82 T C 1.875 176.583 174.700 0.013 0.000 1.039 82 T CA 1.633 63.725 62.100 -0.013 0.000 1.150 82 T CB -0.330 68.510 68.868 -0.046 0.000 0.864 82 T HN 0.328 nan 8.240 nan 0.000 0.427 83 L N 0.677 121.914 121.223 0.024 0.000 2.201 83 L HA -0.082 4.258 4.340 0.000 0.000 0.212 83 L C 2.843 179.819 176.870 0.176 0.000 1.105 83 L CA 1.027 55.900 54.840 0.055 0.000 0.775 83 L CB -1.036 41.051 42.059 0.047 0.000 0.913 83 L HN 0.300 nan 8.230 nan 0.000 0.440 84 T N -0.545 114.120 114.554 0.184 0.000 2.821 84 T HA -0.196 4.154 4.350 0.000 0.000 0.267 84 T C 1.955 176.804 174.700 0.249 0.000 1.046 84 T CA 1.284 63.542 62.100 0.264 0.000 1.139 84 T CB -0.004 68.943 68.868 0.131 0.000 0.871 84 T HN 0.259 nan 8.240 nan 0.000 0.454 85 K N 0.892 121.377 120.400 0.140 0.000 2.103 85 K HA 0.082 4.402 4.320 0.000 0.000 0.204 85 K C 2.078 178.731 176.600 0.087 0.000 1.052 85 K CA 0.782 57.114 56.287 0.075 0.000 0.945 85 K CB -0.234 32.246 32.500 -0.034 0.000 0.722 85 K HN 0.278 nan 8.250 nan 0.000 0.443 86 L N 0.356 121.671 121.223 0.152 0.000 2.349 86 L HA -0.169 4.171 4.340 0.000 0.000 0.220 86 L C 1.636 178.740 176.870 0.390 0.000 1.130 86 L CA 1.038 56.054 54.840 0.294 0.000 0.791 86 L CB -0.554 41.603 42.059 0.164 0.000 0.918 86 L HN 0.329 nan 8.230 nan 0.000 0.444 87 H N -0.826 118.412 119.070 0.280 0.000 2.560 87 H HA -0.145 4.411 4.556 0.000 0.000 0.283 87 H C 2.376 177.784 175.328 0.133 0.000 1.028 87 H CA 1.274 57.377 56.048 0.091 0.000 1.221 87 H CB -0.106 29.684 29.762 0.047 0.000 1.363 87 H HN 0.614 nan 8.280 nan 0.000 0.594 88 C N -1.203 118.282 119.300 0.307 0.000 2.419 88 C HA -0.135 4.325 4.460 0.000 0.000 0.281 88 C C 2.350 177.594 174.990 0.423 0.000 1.336 88 C CA -0.186 59.017 59.018 0.308 0.000 1.770 88 C CB -1.119 26.703 27.740 0.138 0.000 1.929 88 C HN 0.666 nan 8.230 nan 0.000 0.509 89 W N 1.557 123.070 121.300 0.354 0.000 2.595 89 W HA 0.086 4.746 4.660 0.000 0.000 0.257 89 W C 2.099 178.694 176.519 0.127 0.000 1.267 89 W CA 1.005 58.577 57.345 0.377 0.000 1.300 89 W CB -0.360 29.307 29.460 0.345 0.000 1.120 89 W HN 0.400 nan 8.180 nan 0.000 0.618 90 S N 0.356 116.150 115.700 0.156 0.000 2.593 90 S HA 0.111 4.581 4.470 0.000 0.000 0.217 90 S C 0.968 175.614 174.600 0.077 0.000 0.966 90 S CA 0.074 58.274 58.200 0.001 0.000 0.914 90 S CB -0.169 62.904 63.200 -0.211 0.000 0.776 90 S HN 0.034 nan 8.310 nan 0.000 0.523 91 L N 3.181 124.492 121.223 0.147 0.000 2.533 91 L HA 0.105 4.445 4.340 0.000 0.000 0.239 91 L C 1.627 178.574 176.870 0.128 0.000 1.376 91 L CA -0.180 54.762 54.840 0.170 0.000 1.240 91 L CB -0.807 41.436 42.059 0.308 0.000 1.487 91 L HN 0.282 nan 8.230 nan 0.000 0.419 92 T N -3.431 111.154 114.554 0.052 0.000 3.139 92 T HA -0.173 4.177 4.350 0.000 0.000 0.267 92 T C 1.595 176.254 174.700 -0.069 0.000 1.164 92 T CA 0.455 62.563 62.100 0.014 0.000 1.075 92 T CB -0.119 68.760 68.868 0.020 0.000 0.904 92 T HN 0.613 nan 8.240 nan 0.000 0.540 93 Q N 0.034 119.725 119.800 -0.182 0.000 2.515 93 Q HA 0.028 4.368 4.340 0.000 0.000 0.212 93 Q C -0.505 175.149 176.000 -0.577 0.000 0.970 93 Q CA 0.407 55.981 55.803 -0.381 0.000 0.941 93 Q CB -0.597 27.838 28.738 -0.505 0.000 0.998 93 Q HN 0.699 nan 8.270 nan 0.000 0.518 94 Y N 0.251 120.521 120.300 -0.050 0.000 2.485 94 Y HA 0.208 4.758 4.550 0.000 0.000 0.345 94 Y C 1.359 177.206 175.900 -0.089 0.000 0.998 94 Y CA -0.375 57.679 58.100 -0.076 0.000 1.059 94 Y CB 2.063 40.469 38.460 -0.091 0.000 1.234 94 Y HN 0.045 nan 8.280 nan 0.000 0.461 95 S N 0.791 116.531 115.700 0.067 0.000 2.439 95 S HA 0.127 4.597 4.470 0.000 0.000 0.224 95 S C 0.237 174.828 174.600 -0.016 0.000 1.029 95 S CA 0.278 58.486 58.200 0.013 0.000 0.946 95 S CB 0.307 63.511 63.200 0.007 0.000 0.797 95 S HN 0.635 nan 8.310 nan 0.000 0.504 96 K N -0.457 119.935 120.400 -0.014 0.000 2.557 96 K HA 0.561 4.881 4.320 0.000 0.000 0.257 96 K C -2.068 174.525 176.600 -0.011 0.000 0.933 96 K CA -0.741 55.513 56.287 -0.054 0.000 0.820 96 K CB 1.726 34.263 32.500 0.063 0.000 1.330 96 K HN 0.327 nan 8.250 nan 0.000 0.432 97 C N 1.663 120.835 119.300 -0.213 0.000 3.080 97 C HA 0.650 5.110 4.460 0.000 0.000 0.307 97 C C -0.806 174.091 174.990 -0.154 0.000 1.311 97 C CA -0.867 58.076 59.018 -0.125 0.000 1.533 97 C CB 1.609 29.229 27.740 -0.199 0.000 1.970 97 C HN 0.532 nan 8.230 nan 0.000 0.467 98 V N 1.658 121.322 119.914 -0.417 0.000 2.378 98 V HA 0.395 4.515 4.120 0.000 0.000 0.288 98 V C -0.638 175.210 176.094 -0.410 0.000 1.016 98 V CA -0.160 61.807 62.300 -0.556 0.000 0.840 98 V CB 1.141 32.362 31.823 -1.004 0.000 0.994 98 V HN 0.728 nan 8.190 nan 0.000 0.431 99 F N 6.206 125.732 119.950 -0.707 0.000 2.385 99 F HA 0.742 5.269 4.527 0.000 0.000 0.336 99 F C 0.057 175.494 175.800 -0.605 0.000 1.100 99 F CA -0.363 57.164 58.000 -0.789 0.000 1.116 99 F CB 1.225 39.293 39.000 -1.553 0.000 1.166 99 F HN 0.356 nan 8.300 nan 0.000 0.511 100 M N 5.279 124.336 119.600 -0.905 0.000 2.206 100 M HA 0.196 4.676 4.480 0.000 0.000 0.272 100 M C -1.277 174.777 176.300 -0.409 0.000 1.012 100 M CA -0.867 54.173 55.300 -0.433 0.000 0.986 100 M CB 1.699 34.175 32.600 -0.206 0.000 1.740 100 M HN 0.437 nan 8.290 nan 0.000 0.472 101 D N 1.620 121.967 120.400 -0.088 0.000 2.419 101 D HA 0.093 4.733 4.640 0.000 0.000 0.236 101 D C 0.959 177.339 176.300 0.133 0.000 1.165 101 D CA 0.285 54.352 54.000 0.111 0.000 0.882 101 D CB 1.112 42.057 40.800 0.242 0.000 1.201 101 D HN 0.785 nan 8.370 nan 0.000 0.443 102 A N 1.720 124.688 122.820 0.246 0.000 2.121 102 A HA -0.161 4.159 4.320 0.000 0.000 0.218 102 A C 0.862 178.713 177.584 0.445 0.000 1.154 102 A CA 1.043 53.263 52.037 0.304 0.000 0.679 102 A CB -0.197 19.000 19.000 0.329 0.000 0.795 102 A HN 0.536 nan 8.150 nan 0.000 0.458 103 D N 0.207 120.890 120.400 0.473 0.000 2.706 103 D HA 0.127 4.767 4.640 0.000 0.000 0.236 103 D C 0.423 176.985 176.300 0.437 0.000 1.231 103 D CA 0.456 54.720 54.000 0.439 0.000 0.828 103 D CB -0.874 40.106 40.800 0.300 0.000 1.015 103 D HN 0.330 nan 8.370 nan 0.000 0.484 104 T N -2.807 111.962 114.554 0.359 0.000 2.910 104 T HA 0.691 5.041 4.350 0.000 0.000 0.287 104 T C -0.435 174.430 174.700 0.276 0.000 1.050 104 T CA -1.082 61.152 62.100 0.224 0.000 1.011 104 T CB 2.223 71.111 68.868 0.034 0.000 1.195 104 T HN 0.141 nan 8.240 nan 0.000 0.540 105 L N 1.116 122.428 121.223 0.147 0.000 2.493 105 L HA 0.613 4.953 4.340 0.000 0.000 0.265 105 L C -1.521 175.359 176.870 0.016 0.000 0.954 105 L CA -1.077 53.870 54.840 0.178 0.000 0.844 105 L CB 2.192 44.490 42.059 0.398 0.000 1.302 105 L HN 0.633 nan 8.230 nan 0.000 0.405 106 V N 5.649 125.560 119.914 -0.003 0.000 2.383 106 V HA 0.186 4.306 4.120 0.000 0.000 0.275 106 V C 0.518 176.542 176.094 -0.118 0.000 1.036 106 V CA -0.327 61.917 62.300 -0.093 0.000 0.889 106 V CB 1.545 33.295 31.823 -0.121 0.000 0.985 106 V HN 0.619 nan 8.190 nan 0.000 0.459 107 L N 4.484 125.569 121.223 -0.231 0.000 2.640 107 L HA 0.623 4.963 4.340 0.000 0.000 0.230 107 L C 0.712 177.206 176.870 -0.626 0.000 1.123 107 L CA 0.583 55.294 54.840 -0.214 0.000 0.900 107 L CB -0.222 41.809 42.059 -0.047 0.000 1.146 107 L HN 0.818 nan 8.230 nan 0.000 0.484 108 A N -1.057 121.234 122.820 -0.883 0.000 2.586 108 A HA 0.434 4.754 4.320 0.000 0.000 0.291 108 A C -0.806 176.524 177.584 -0.423 0.000 1.062 108 A CA -0.773 50.824 52.037 -0.733 0.000 0.666 108 A CB 0.361 19.195 19.000 -0.276 0.000 1.281 108 A HN 0.023 nan 8.150 nan 0.000 0.421 109 N N 0.139 118.756 118.700 -0.139 0.000 2.412 109 N HA 0.254 4.994 4.740 0.000 0.000 0.258 109 N C 0.502 176.033 175.510 0.036 0.000 1.236 109 N CA 0.896 53.949 53.050 0.005 0.000 0.882 109 N CB 0.056 38.587 38.487 0.074 0.000 1.066 109 N HN 0.727 nan 8.380 nan 0.000 0.465 110 I N -1.024 119.614 120.570 0.113 0.000 3.817 110 I HA 0.349 4.520 4.170 0.000 0.000 0.325 110 I C 0.028 176.329 176.117 0.306 0.000 1.550 110 I CA -0.432 61.004 61.300 0.227 0.000 1.100 110 I CB 0.476 38.626 38.000 0.251 0.000 1.216 110 I HN 0.303 nan 8.210 nan 0.000 0.481 111 D N 2.982 123.576 120.400 0.322 0.000 2.265 111 D HA -0.202 4.438 4.640 0.000 0.000 0.208 111 D C 1.527 178.038 176.300 0.353 0.000 0.977 111 D CA 1.733 55.995 54.000 0.437 0.000 0.871 111 D CB -0.004 40.994 40.800 0.330 0.000 0.925 111 D HN 0.674 nan 8.370 nan 0.000 0.485 112 D N 0.255 120.788 120.400 0.221 0.000 2.378 112 D HA -0.124 4.516 4.640 0.000 0.000 0.227 112 D C 2.016 178.344 176.300 0.047 0.000 1.012 112 D CA 0.033 54.124 54.000 0.153 0.000 0.905 112 D CB -0.382 40.503 40.800 0.141 0.000 0.895 112 D HN 0.290 nan 8.370 nan 0.000 0.532 113 L N -0.692 120.496 121.223 -0.058 0.000 2.376 113 L HA -0.008 4.332 4.340 0.000 0.000 0.219 113 L C 1.638 178.302 176.870 -0.343 0.000 1.133 113 L CA 0.447 55.105 54.840 -0.303 0.000 0.816 113 L CB -0.375 41.420 42.059 -0.439 0.000 0.933 113 L HN -0.083 nan 8.230 nan 0.000 0.449 114 F N 0.101 119.997 119.950 -0.090 0.000 2.771 114 F HA -0.100 4.427 4.527 0.000 0.000 0.299 114 F C 2.041 177.808 175.800 -0.056 0.000 1.177 114 F CA 0.610 58.553 58.000 -0.094 0.000 1.450 114 F CB -0.196 38.753 39.000 -0.085 0.000 1.114 114 F HN 0.124 nan 8.300 nan 0.000 0.587 115 E N -0.376 119.863 120.200 0.065 0.000 2.442 115 E HA 0.018 4.368 4.350 0.000 0.000 0.195 115 E C 0.853 177.460 176.600 0.012 0.000 1.030 115 E CA 0.014 56.443 56.400 0.048 0.000 0.869 115 E CB 0.334 30.057 29.700 0.039 0.000 0.857 115 E HN 0.227 nan 8.360 nan 0.000 0.505 116 R N 1.099 121.580 120.500 -0.032 0.000 2.553 116 R HA 0.359 4.700 4.340 0.000 0.000 0.263 116 R C 0.156 176.454 176.300 -0.002 0.000 1.066 116 R CA -0.105 55.977 56.100 -0.029 0.000 1.135 116 R CB 0.624 30.880 30.300 -0.075 0.000 1.148 116 R HN 0.048 nan 8.270 nan 0.000 0.558 117 E N 0.359 120.573 120.200 0.023 0.000 2.299 117 E HA 0.158 4.508 4.350 0.000 0.000 0.260 117 E C -0.974 175.671 176.600 0.074 0.000 0.944 117 E CA -1.123 55.309 56.400 0.053 0.000 0.815 117 E CB 0.861 30.602 29.700 0.069 0.000 1.252 117 E HN 0.302 nan 8.360 nan 0.000 0.418 118 E N 1.717 121.990 120.200 0.122 0.000 3.601 118 E HA -0.187 4.163 4.350 0.000 0.000 0.255 118 E C -0.572 176.099 176.600 0.118 0.000 0.855 118 E CA 0.320 56.830 56.400 0.185 0.000 0.956 118 E CB -0.221 29.660 29.700 0.302 0.000 0.892 118 E HN 0.474 nan 8.360 nan 0.000 0.575 119 L N 3.320 124.509 121.223 -0.056 0.000 3.423 119 L HA -0.235 4.105 4.340 0.000 0.000 0.671 119 L C -1.092 175.666 176.870 -0.187 0.000 1.083 119 L CA 1.124 55.756 54.840 -0.347 0.000 1.201 119 L CB -1.723 39.896 42.059 -0.734 0.000 1.578 119 L HN 0.539 nan 8.230 nan 0.000 0.839 120 S N 1.557 117.164 115.700 -0.154 0.000 2.552 120 S HA 0.928 5.398 4.470 0.000 0.000 0.314 120 S C 0.209 174.721 174.600 -0.147 0.000 1.099 120 S CA 0.100 58.278 58.200 -0.035 0.000 1.070 120 S CB 2.023 65.211 63.200 -0.020 0.000 0.998 120 S HN 0.930 nan 8.310 nan 0.000 0.474 121 A N 2.081 124.813 122.820 -0.147 0.000 2.568 121 A HA 0.964 5.284 4.320 0.000 0.000 0.291 121 A C -0.900 176.680 177.584 -0.007 0.000 1.159 121 A CA -0.678 51.245 52.037 -0.190 0.000 0.679 121 A CB 0.644 19.365 19.000 -0.465 0.000 1.285 121 A HN 0.976 nan 8.150 nan 0.000 0.428 122 A N 0.548 123.397 122.820 0.047 0.000 2.269 122 A HA 0.885 5.205 4.320 0.000 0.000 0.319 122 A C -2.596 175.086 177.584 0.164 0.000 1.110 122 A CA -1.805 50.359 52.037 0.212 0.000 0.847 122 A CB 0.261 19.420 19.000 0.265 0.000 1.161 122 A HN 0.580 nan 8.150 nan 0.000 0.497 123 P HA 0.198 nan 4.420 nan 0.000 0.276 123 P C -1.150 176.298 177.300 0.246 0.000 1.244 123 P CA -0.093 63.181 63.100 0.290 0.000 0.801 123 P CB 0.774 32.699 31.700 0.375 0.000 1.006 124 D N 1.614 122.122 120.400 0.181 0.000 2.249 124 D HA 0.229 4.869 4.640 0.000 0.000 0.246 124 D C -1.594 174.801 176.300 0.158 0.000 1.114 124 D CA -2.436 51.676 54.000 0.186 0.000 0.854 124 D CB 0.684 41.569 40.800 0.141 0.000 1.132 124 D HN 0.067 nan 8.370 nan 0.000 0.461 125 P HA -0.043 nan 4.420 nan 0.000 0.218 125 P C 1.051 178.399 177.300 0.081 0.000 1.146 125 P CA 0.888 64.035 63.100 0.079 0.000 0.813 125 P CB 0.281 32.062 31.700 0.135 0.000 0.778 126 G N -1.627 107.249 108.800 0.127 0.000 2.616 126 G HA2 -0.182 3.778 3.960 0.000 0.000 0.215 126 G HA3 -0.182 3.778 3.960 0.000 0.000 0.215 126 G C -0.193 174.841 174.900 0.224 0.000 1.284 126 G CA 0.077 45.273 45.100 0.159 0.000 0.823 126 G HN 0.259 nan 8.290 nan 0.000 0.569 127 W N 3.243 124.569 121.300 0.043 0.000 2.374 127 W HA 0.385 5.045 4.660 0.000 0.000 0.302 127 W C -1.899 174.665 176.519 0.076 0.000 0.942 127 W CA -2.307 55.064 57.345 0.044 0.000 1.666 127 W CB 1.290 30.770 29.460 0.032 0.000 1.593 127 W HN 0.189 nan 8.180 nan 0.000 0.412 128 P HA -0.205 nan 4.420 nan 0.000 0.229 128 P C 0.465 177.929 177.300 0.273 0.000 1.147 128 P CA 1.363 64.546 63.100 0.139 0.000 0.766 128 P CB 0.293 32.006 31.700 0.022 0.000 0.775 129 D N -1.331 119.251 120.400 0.303 0.000 2.368 129 D HA 0.103 4.743 4.640 0.000 0.000 0.218 129 D C 0.055 176.720 176.300 0.607 0.000 1.112 129 D CA 0.041 54.308 54.000 0.444 0.000 0.834 129 D CB -0.082 40.901 40.800 0.304 0.000 0.953 129 D HN 0.138 nan 8.370 nan 0.000 0.505 130 C N 0.620 120.213 119.300 0.488 0.000 2.614 130 C HA 0.593 5.053 4.460 0.000 0.000 0.320 130 C C -0.315 174.605 174.990 -0.117 0.000 1.200 130 C CA -1.134 57.994 59.018 0.184 0.000 1.700 130 C CB 0.508 28.330 27.740 0.136 0.000 2.275 130 C HN 0.236 nan 8.230 nan 0.000 0.492 131 F N 1.113 120.758 119.950 -0.508 0.000 2.397 131 F HA 0.459 4.986 4.527 0.000 0.000 0.331 131 F C 0.146 175.748 175.800 -0.331 0.000 1.090 131 F CA -0.973 56.520 58.000 -0.845 0.000 1.065 131 F CB 0.428 38.489 39.000 -1.565 0.000 1.184 131 F HN 0.576 nan 8.300 nan 0.000 0.499 132 N N 1.715 120.423 118.700 0.013 0.000 2.411 132 N HA 0.004 4.744 4.740 0.000 0.000 0.259 132 N C 0.502 176.116 175.510 0.175 0.000 1.103 132 N CA 0.114 53.212 53.050 0.081 0.000 0.954 132 N CB 0.967 39.550 38.487 0.159 0.000 1.085 132 N HN 0.885 nan 8.380 nan 0.000 0.485 133 S N 2.160 117.949 115.700 0.149 0.000 2.881 133 S HA 0.017 4.488 4.470 0.000 0.000 0.228 133 S C 1.494 176.268 174.600 0.289 0.000 0.965 133 S CA 0.018 58.392 58.200 0.290 0.000 0.998 133 S CB -0.148 63.138 63.200 0.143 0.000 0.795 133 S HN 0.639 nan 8.310 nan 0.000 0.518 134 G N 0.426 109.290 108.800 0.107 0.000 2.430 134 G HA2 0.259 4.219 3.960 0.000 0.000 0.216 134 G HA3 0.259 4.219 3.960 0.000 0.000 0.216 134 G C 0.164 174.970 174.900 -0.158 0.000 1.146 134 G CA 0.407 45.404 45.100 -0.172 0.000 0.793 134 G HN 0.533 nan 8.290 nan 0.000 0.537 135 V N 0.856 120.727 119.914 -0.071 0.000 2.610 135 V HA 0.571 4.691 4.120 0.000 0.000 0.298 135 V C -1.299 174.765 176.094 -0.050 0.000 1.067 135 V CA -0.863 61.355 62.300 -0.137 0.000 0.894 135 V CB 1.305 33.054 31.823 -0.123 0.000 1.015 135 V HN 0.350 nan 8.190 nan 0.000 0.432 136 F N 3.391 123.255 119.950 -0.144 0.000 2.645 136 F HA 0.938 5.465 4.527 0.000 0.000 0.310 136 F C -1.146 174.503 175.800 -0.251 0.000 1.102 136 F CA -1.405 56.446 58.000 -0.249 0.000 0.952 136 F CB 1.643 40.440 39.000 -0.338 0.000 1.326 136 F HN 0.128 nan 8.300 nan 0.000 0.456 137 V N 3.191 123.104 119.914 -0.001 0.000 2.398 137 V HA 0.588 4.709 4.120 0.000 0.000 0.286 137 V C -0.756 175.433 176.094 0.158 0.000 1.026 137 V CA -0.728 61.545 62.300 -0.045 0.000 0.868 137 V CB 0.819 32.532 31.823 -0.183 0.000 0.982 137 V HN 0.948 nan 8.190 nan 0.000 0.443 138 Y N 2.262 122.481 120.300 -0.134 0.000 2.677 138 Y HA 0.819 5.369 4.550 0.000 0.000 0.334 138 Y C -0.787 175.073 175.900 -0.067 0.000 1.154 138 Y CA -1.513 56.526 58.100 -0.101 0.000 1.070 138 Y CB 2.012 40.285 38.460 -0.311 0.000 1.294 138 Y HN 0.388 nan 8.280 nan 0.000 0.475 139 Q N 3.458 123.202 119.800 -0.094 0.000 2.368 139 Q HA 0.408 4.748 4.340 0.000 0.000 0.263 139 Q C -2.714 173.224 176.000 -0.103 0.000 1.009 139 Q CA -2.502 53.221 55.803 -0.133 0.000 0.818 139 Q CB 1.904 30.689 28.738 0.078 0.000 1.239 139 Q HN 0.356 nan 8.270 nan 0.000 0.464 140 P HA -0.059 nan 4.420 nan 0.000 0.265 140 P C -0.756 176.659 177.300 0.192 0.000 1.193 140 P CA 0.202 63.282 63.100 -0.034 0.000 0.765 140 P CB 0.992 32.646 31.700 -0.076 0.000 0.823 141 S N 2.229 118.149 115.700 0.367 0.000 2.605 141 S HA 0.094 4.564 4.470 0.000 0.000 0.279 141 S C 0.470 175.229 174.600 0.265 0.000 1.166 141 S CA -0.700 57.661 58.200 0.269 0.000 0.975 141 S CB 1.065 64.421 63.200 0.261 0.000 1.111 141 S HN 0.177 nan 8.310 nan 0.000 0.465 142 V N 4.969 124.996 119.914 0.188 0.000 2.469 142 V HA -0.100 4.020 4.120 0.000 0.000 0.251 142 V C 1.785 177.993 176.094 0.191 0.000 1.064 142 V CA 2.777 65.193 62.300 0.195 0.000 1.066 142 V CB -0.493 31.410 31.823 0.133 0.000 0.667 142 V HN 0.933 nan 8.190 nan 0.000 0.461 143 E N -0.298 119.980 120.200 0.130 0.000 2.016 143 E HA -0.151 4.199 4.350 0.000 0.000 0.190 143 E C 2.232 178.851 176.600 0.032 0.000 0.985 143 E CA 1.826 58.273 56.400 0.078 0.000 0.802 143 E CB -0.574 29.165 29.700 0.064 0.000 0.762 143 E HN 0.564 nan 8.360 nan 0.000 0.448 144 T N 0.621 115.193 114.554 0.029 0.000 2.721 144 T HA -0.258 4.092 4.350 0.000 0.000 0.268 144 T C 1.544 176.049 174.700 -0.325 0.000 1.038 144 T CA 1.638 63.646 62.100 -0.154 0.000 1.145 144 T CB -0.466 68.336 68.868 -0.110 0.000 0.858 144 T HN 0.242 nan 8.240 nan 0.000 0.459 145 Y N 2.720 122.890 120.300 -0.217 0.000 2.114 145 Y HA -0.143 4.407 4.550 0.000 0.000 0.284 145 Y C 2.289 178.080 175.900 -0.182 0.000 1.143 145 Y CA 1.269 59.252 58.100 -0.195 0.000 1.135 145 Y CB -0.616 37.842 38.460 -0.003 0.000 0.980 145 Y HN 0.136 nan 8.280 nan 0.000 0.499 146 N N 0.156 118.758 118.700 -0.164 0.000 2.223 146 N HA -0.179 4.561 4.740 0.000 0.000 0.185 146 N C 1.712 177.109 175.510 -0.188 0.000 1.016 146 N CA 1.324 54.248 53.050 -0.211 0.000 0.863 146 N CB -0.253 38.218 38.487 -0.026 0.000 0.983 146 N HN 0.541 nan 8.380 nan 0.000 0.429 147 Q N 1.039 120.742 119.800 -0.162 0.000 2.002 147 Q HA -0.079 4.261 4.340 0.000 0.000 0.204 147 Q C 2.476 178.418 176.000 -0.096 0.000 0.988 147 Q CA 0.982 56.742 55.803 -0.072 0.000 0.843 147 Q CB -0.670 28.069 28.738 0.003 0.000 0.908 147 Q HN 0.415 nan 8.270 nan 0.000 0.420 148 L N 0.126 121.090 121.223 -0.433 0.000 2.012 148 L HA -0.231 4.109 4.340 0.000 0.000 0.210 148 L C 2.473 179.167 176.870 -0.294 0.000 1.073 148 L CA 0.598 55.148 54.840 -0.484 0.000 0.748 148 L CB -0.633 40.969 42.059 -0.761 0.000 0.891 148 L HN 0.182 nan 8.230 nan 0.000 0.431 149 L N -0.415 120.562 121.223 -0.410 0.000 2.021 149 L HA -0.317 4.023 4.340 0.000 0.000 0.215 149 L C 2.733 179.509 176.870 -0.157 0.000 1.074 149 L CA 1.957 56.589 54.840 -0.347 0.000 0.760 149 L CB -1.122 40.646 42.059 -0.485 0.000 0.889 149 L HN 0.361 nan 8.230 nan 0.000 0.433 150 H N -0.796 118.166 119.070 -0.181 0.000 2.290 150 H HA -0.126 4.430 4.556 0.000 0.000 0.298 150 H C 2.207 177.485 175.328 -0.083 0.000 1.087 150 H CA 2.305 58.288 56.048 -0.108 0.000 1.291 150 H CB -0.132 29.582 29.762 -0.080 0.000 1.369 150 H HN 0.175 nan 8.280 nan 0.000 0.492 151 V N 1.684 121.717 119.914 0.198 0.000 2.282 151 V HA -0.327 3.793 4.120 0.000 0.000 0.249 151 V C 3.140 179.241 176.094 0.013 0.000 1.057 151 V CA 1.910 64.290 62.300 0.133 0.000 1.032 151 V CB -1.446 30.462 31.823 0.142 0.000 0.645 151 V HN 0.613 nan 8.190 nan 0.000 0.447 152 A N -0.448 122.343 122.820 -0.047 0.000 1.865 152 A HA -0.291 4.029 4.320 0.000 0.000 0.217 152 A C 2.584 180.114 177.584 -0.090 0.000 1.191 152 A CA 2.572 54.560 52.037 -0.081 0.000 0.623 152 A CB -1.031 17.900 19.000 -0.116 0.000 0.826 152 A HN 0.507 nan 8.150 nan 0.000 0.444 153 S N -0.931 114.694 115.700 -0.125 0.000 2.370 153 S HA -0.229 4.241 4.470 0.000 0.000 0.226 153 S C 2.027 176.540 174.600 -0.144 0.000 1.033 153 S CA 1.996 60.105 58.200 -0.151 0.000 1.011 153 S CB -0.306 62.766 63.200 -0.213 0.000 0.852 153 S HN 0.615 nan 8.310 nan 0.000 0.457 154 E N 0.487 120.595 120.200 -0.154 0.000 2.028 154 E HA -0.084 4.266 4.350 0.000 0.000 0.190 154 E C 2.099 178.671 176.600 -0.046 0.000 0.984 154 E CA 1.585 57.924 56.400 -0.101 0.000 0.800 154 E CB 0.022 29.697 29.700 -0.042 0.000 0.758 154 E HN 0.824 nan 8.360 nan 0.000 0.448 155 Q N -1.554 118.231 119.800 -0.025 0.000 2.185 155 Q HA 0.327 4.667 4.340 0.000 0.000 0.234 155 Q C 0.885 176.876 176.000 -0.015 0.000 0.819 155 Q CA 0.067 55.862 55.803 -0.012 0.000 0.961 155 Q CB 1.284 30.026 28.738 0.007 0.000 1.140 155 Q HN 0.191 nan 8.270 nan 0.000 0.492 156 G N 2.155 110.935 108.800 -0.034 0.000 2.641 156 G HA2 -0.315 3.645 3.960 0.000 0.000 0.254 156 G HA3 -0.315 3.645 3.960 0.000 0.000 0.254 156 G C -0.507 174.362 174.900 -0.051 0.000 1.315 156 G CA 0.003 45.075 45.100 -0.047 0.000 0.907 156 G HN 0.340 nan 8.290 nan 0.000 0.572 157 S N -0.464 115.188 115.700 -0.081 0.000 2.462 157 S HA 0.570 5.040 4.470 0.000 0.000 0.294 157 S C 1.165 175.700 174.600 -0.108 0.000 1.144 157 S CA 0.417 58.523 58.200 -0.157 0.000 1.088 157 S CB 0.483 63.558 63.200 -0.208 0.000 1.009 157 S HN 1.594 nan 8.310 nan 0.000 0.484 158 F N 3.479 123.383 119.950 -0.077 0.000 2.722 158 F HA 0.241 4.768 4.527 0.000 0.000 0.298 158 F C 0.930 176.674 175.800 -0.092 0.000 1.175 158 F CA 0.446 58.392 58.000 -0.090 0.000 1.462 158 F CB -0.199 38.733 39.000 -0.114 0.000 1.111 158 F HN 0.570 nan 8.300 nan 0.000 0.592 159 D N -1.479 118.791 120.400 -0.217 0.000 2.594 159 D HA 0.174 4.814 4.640 0.000 0.000 0.256 159 D C 1.615 177.840 176.300 -0.125 0.000 1.393 159 D CA 0.188 54.120 54.000 -0.114 0.000 0.797 159 D CB -0.228 40.459 40.800 -0.187 0.000 1.110 159 D HN 0.325 nan 8.370 nan 0.000 0.495 160 G N -0.234 108.493 108.800 -0.122 0.000 2.196 160 G HA2 -0.191 3.769 3.960 0.000 0.000 0.268 160 G HA3 -0.191 3.769 3.960 0.000 0.000 0.268 160 G C 0.649 175.489 174.900 -0.100 0.000 0.975 160 G CA 0.515 45.562 45.100 -0.089 0.000 0.648 160 G HN 0.883 nan 8.290 nan 0.000 0.538 161 G N -0.834 107.877 108.800 -0.149 0.000 3.016 161 G HA2 0.582 4.542 3.960 0.000 0.000 0.270 161 G HA3 0.582 4.542 3.960 0.000 0.000 0.270 161 G C 0.658 175.464 174.900 -0.157 0.000 1.352 161 G CA 0.632 45.658 45.100 -0.123 0.000 1.060 161 G HN 0.305 nan 8.290 nan 0.000 0.538 162 D N -1.263 119.070 120.400 -0.111 0.000 2.234 162 D HA -0.165 4.475 4.640 0.000 0.000 0.205 162 D C 1.753 177.952 176.300 -0.169 0.000 0.962 162 D CA 0.730 54.662 54.000 -0.112 0.000 0.855 162 D CB -0.015 40.753 40.800 -0.053 0.000 0.951 162 D HN 0.510 nan 8.370 nan 0.000 0.500 163 Q N 0.910 120.595 119.800 -0.190 0.000 2.170 163 Q HA -0.070 4.270 4.340 0.000 0.000 0.203 163 Q C 2.194 177.910 176.000 -0.475 0.000 0.976 163 Q CA 1.660 57.296 55.803 -0.279 0.000 0.858 163 Q CB -0.244 28.369 28.738 -0.209 0.000 0.907 163 Q HN 0.395 nan 8.270 nan 0.000 0.433 164 G N 0.896 109.320 108.800 -0.627 0.000 2.394 164 G HA2 -0.224 3.736 3.960 0.000 0.000 0.215 164 G HA3 -0.224 3.736 3.960 0.000 0.000 0.215 164 G C 1.284 175.805 174.900 -0.631 0.000 1.165 164 G CA 0.655 45.035 45.100 -1.201 0.000 0.784 164 G HN 0.352 nan 8.290 nan 0.000 0.535 165 L N 0.700 121.714 121.223 -0.348 0.000 1.988 165 L HA 0.156 4.496 4.340 0.000 0.000 0.207 165 L C 2.675 179.514 176.870 -0.051 0.000 1.071 165 L CA 1.388 56.134 54.840 -0.156 0.000 0.744 165 L CB -0.694 41.285 42.059 -0.134 0.000 0.893 165 L HN 0.170 nan 8.230 nan 0.000 0.433 166 L N 0.024 121.208 121.223 -0.064 0.000 2.263 166 L HA -0.231 4.109 4.340 0.000 0.000 0.216 166 L C 2.109 179.131 176.870 0.253 0.000 1.111 166 L CA 1.023 55.940 54.840 0.128 0.000 0.773 166 L CB -0.708 41.370 42.059 0.031 0.000 0.906 166 L HN 0.476 nan 8.230 nan 0.000 0.439 167 N N -1.127 117.515 118.700 -0.097 0.000 2.409 167 N HA -0.049 4.691 4.740 0.000 0.000 0.174 167 N C 1.714 177.332 175.510 0.179 0.000 1.037 167 N CA 1.079 54.064 53.050 -0.109 0.000 0.898 167 N CB 0.320 38.636 38.487 -0.285 0.000 1.010 167 N HN 0.216 nan 8.380 nan 0.000 0.445 168 T N 0.417 115.072 114.554 0.168 0.000 2.904 168 T HA -0.026 4.324 4.350 0.000 0.000 0.267 168 T C 1.498 176.268 174.700 0.115 0.000 1.059 168 T CA 0.519 62.718 62.100 0.165 0.000 1.137 168 T CB -0.085 68.868 68.868 0.141 0.000 0.879 168 T HN 0.141 nan 8.240 nan 0.000 0.467 169 F N 1.430 121.382 119.950 0.004 0.000 2.049 169 F HA 0.205 4.732 4.527 0.000 0.000 0.288 169 F C 0.343 176.057 175.800 -0.144 0.000 1.141 169 F CA 0.503 58.410 58.000 -0.155 0.000 1.165 169 F CB -0.260 38.552 39.000 -0.313 0.000 1.012 169 F HN 0.011 nan 8.300 nan 0.000 0.475 170 F N 2.736 122.970 119.950 0.474 0.000 2.662 170 F HA 0.107 4.634 4.527 0.000 0.000 0.365 170 F C 1.152 177.167 175.800 0.359 0.000 1.222 170 F CA -0.120 58.111 58.000 0.386 0.000 1.315 170 F CB -1.318 37.930 39.000 0.413 0.000 1.711 170 F HN 0.223 nan 8.300 nan 0.000 0.651 171 N N -1.602 117.268 118.700 0.283 0.000 2.362 171 N HA -0.020 4.720 4.740 0.000 0.000 0.211 171 N C 0.488 176.151 175.510 0.256 0.000 1.170 171 N CA 0.047 53.255 53.050 0.264 0.000 0.828 171 N CB 0.118 38.678 38.487 0.122 0.000 1.034 171 N HN 0.200 nan 8.380 nan 0.000 0.475 172 S N -0.764 115.118 115.700 0.303 0.000 2.540 172 S HA 0.012 4.482 4.470 0.000 0.000 0.222 172 S C 0.862 175.637 174.600 0.291 0.000 1.008 172 S CA -0.816 57.522 58.200 0.230 0.000 0.939 172 S CB -0.267 63.029 63.200 0.161 0.000 0.865 172 S HN 0.566 nan 8.310 nan 0.000 0.499 173 W N 3.419 124.871 121.300 0.254 0.000 2.321 173 W HA -0.211 4.449 4.660 0.000 0.000 0.306 173 W C 2.234 178.953 176.519 0.334 0.000 1.217 173 W CA 1.767 59.270 57.345 0.263 0.000 1.257 173 W CB -0.436 29.202 29.460 0.297 0.000 1.145 173 W HN 0.279 nan 8.180 nan 0.000 0.509 174 A N -0.706 122.306 122.820 0.319 0.000 1.969 174 A HA -0.146 4.175 4.320 0.000 0.000 0.218 174 A C 1.840 179.404 177.584 -0.033 0.000 1.169 174 A CA 2.340 54.420 52.037 0.073 0.000 0.635 174 A CB -1.282 17.918 19.000 0.333 0.000 0.810 174 A HN 0.401 nan 8.150 nan 0.000 0.445 175 T N -4.583 109.977 114.554 0.009 0.000 3.132 175 T HA 0.375 4.726 4.350 0.000 0.000 0.274 175 T C 0.101 174.762 174.700 -0.064 0.000 1.011 175 T CA 0.315 62.393 62.100 -0.037 0.000 0.899 175 T CB 0.159 69.034 68.868 0.011 0.000 1.089 175 T HN 0.093 nan 8.240 nan 0.000 0.543 176 T N 2.434 116.942 114.554 -0.077 0.000 2.952 176 T HA 0.466 4.816 4.350 0.000 0.000 0.305 176 T C -1.512 173.135 174.700 -0.087 0.000 1.064 176 T CA -0.447 61.617 62.100 -0.061 0.000 1.008 176 T CB 1.656 70.529 68.868 0.009 0.000 1.078 176 T HN 0.228 nan 8.240 nan 0.000 0.459 177 D N 1.730 122.078 120.400 -0.087 0.000 3.908 177 D HA -0.142 4.498 4.640 0.000 0.000 0.237 177 D C 0.609 176.829 176.300 -0.133 0.000 1.091 177 D CA 0.044 54.001 54.000 -0.072 0.000 1.147 177 D CB -0.350 40.449 40.800 -0.002 0.000 0.857 177 D HN 0.563 nan 8.370 nan 0.000 0.410 178 I N 3.409 123.857 120.570 -0.203 0.000 2.657 178 I HA -0.161 4.009 4.170 0.000 0.000 0.261 178 I C 2.361 178.419 176.117 -0.098 0.000 1.212 178 I CA 1.310 62.433 61.300 -0.295 0.000 1.453 178 I CB -0.046 37.804 38.000 -0.250 0.000 1.092 178 I HN 0.328 nan 8.210 nan 0.000 0.452 179 R N -0.039 120.438 120.500 -0.038 0.000 2.285 179 R HA -0.049 4.291 4.340 0.000 0.000 0.213 179 R C 1.411 177.746 176.300 0.057 0.000 1.068 179 R CA 0.676 56.782 56.100 0.012 0.000 1.004 179 R CB -0.047 30.257 30.300 0.008 0.000 0.873 179 R HN 0.326 nan 8.270 nan 0.000 0.467 180 K N -0.361 120.096 120.400 0.095 0.000 2.410 180 K HA 0.042 4.362 4.320 0.000 0.000 0.200 180 K C -0.530 176.295 176.600 0.374 0.000 1.023 180 K CA 0.042 56.440 56.287 0.185 0.000 1.149 180 K CB 0.415 33.032 32.500 0.196 0.000 0.859 180 K HN 0.074 nan 8.250 nan 0.000 0.514 181 H N 0.979 120.108 119.070 0.099 0.000 2.746 181 H HA 0.214 4.770 4.556 0.000 0.000 0.269 181 H C -0.413 175.034 175.328 0.197 0.000 1.248 181 H CA -0.432 55.745 56.048 0.215 0.000 1.258 181 H CB 0.076 29.834 29.762 -0.007 0.000 1.441 181 H HN -0.036 nan 8.280 nan 0.000 0.508 182 L N 4.827 126.208 121.223 0.262 0.000 2.485 182 L HA 0.143 4.483 4.340 0.000 0.000 0.275 182 L C -1.826 175.207 176.870 0.272 0.000 1.207 182 L CA -1.683 53.230 54.840 0.122 0.000 0.855 182 L CB 0.367 42.425 42.059 -0.002 0.000 1.114 182 L HN 0.378 nan 8.230 nan 0.000 0.485 183 P HA -0.031 nan 4.420 nan 0.000 0.271 183 P C 0.451 177.994 177.300 0.404 0.000 1.216 183 P CA -0.021 63.301 63.100 0.370 0.000 0.771 183 P CB 0.394 32.314 31.700 0.365 0.000 0.864 184 F N 4.010 124.052 119.950 0.155 0.000 2.214 184 F HA -0.243 4.284 4.527 0.000 0.000 0.302 184 F C 1.594 177.442 175.800 0.081 0.000 1.063 184 F CA 1.020 59.090 58.000 0.117 0.000 1.319 184 F CB -0.034 39.015 39.000 0.082 0.000 1.046 184 F HN 0.290 nan 8.300 nan 0.000 0.505 185 I N -2.892 117.709 120.570 0.051 0.000 3.456 185 I HA -0.163 4.007 4.170 0.000 0.000 0.291 185 I C 0.930 176.885 176.117 -0.269 0.000 1.307 185 I CA 0.716 61.919 61.300 -0.160 0.000 1.333 185 I CB -0.948 36.969 38.000 -0.139 0.000 1.032 185 I HN 0.081 nan 8.210 nan 0.000 0.506 186 Y N 0.786 121.029 120.300 -0.096 0.000 2.497 186 Y HA 0.200 4.750 4.550 0.000 0.000 0.265 186 Y C 1.575 177.383 175.900 -0.152 0.000 1.111 186 Y CA 0.198 58.240 58.100 -0.097 0.000 1.288 186 Y CB 0.297 38.730 38.460 -0.045 0.000 1.082 186 Y HN 0.263 nan 8.280 nan 0.000 0.536 187 N N 0.641 119.294 118.700 -0.078 0.000 2.536 187 N HA 0.038 4.778 4.740 0.000 0.000 0.286 187 N C -1.158 174.112 175.510 -0.400 0.000 1.577 187 N CA -0.101 52.847 53.050 -0.169 0.000 0.883 187 N CB 0.078 38.535 38.487 -0.049 0.000 1.390 187 N HN 0.075 nan 8.380 nan 0.000 0.491 188 L N 2.538 123.399 121.223 -0.603 0.000 2.597 188 L HA 0.182 4.523 4.340 0.000 0.000 0.271 188 L C 0.441 176.968 176.870 -0.571 0.000 1.157 188 L CA 0.008 54.318 54.840 -0.884 0.000 0.928 188 L CB -0.049 41.661 42.059 -0.581 0.000 1.216 188 L HN 0.251 nan 8.230 nan 0.000 0.481 189 S N 2.780 118.217 115.700 -0.437 0.000 2.528 189 S HA 0.158 4.628 4.470 0.000 0.000 0.277 189 S C 1.075 175.496 174.600 -0.298 0.000 1.297 189 S CA -0.067 57.995 58.200 -0.230 0.000 1.052 189 S CB 0.619 63.808 63.200 -0.018 0.000 0.917 189 S HN 0.884 nan 8.310 nan 0.000 0.492 190 S N 3.405 118.836 115.700 -0.447 0.000 2.894 190 S HA 0.028 4.498 4.470 0.000 0.000 0.231 190 S C 1.099 175.382 174.600 -0.529 0.000 0.971 190 S CA 0.382 58.228 58.200 -0.590 0.000 1.005 190 S CB -1.276 61.384 63.200 -0.900 0.000 0.799 190 S HN 0.941 nan 8.310 nan 0.000 0.527 191 I N -3.703 116.642 120.570 -0.376 0.000 3.971 191 I HA 0.262 4.432 4.170 0.000 0.000 0.303 191 I C 1.741 177.634 176.117 -0.373 0.000 1.233 191 I CA -0.075 60.917 61.300 -0.513 0.000 1.346 191 I CB -0.338 37.438 38.000 -0.374 0.000 1.273 191 I HN 0.121 nan 8.210 nan 0.000 0.448 192 S N 2.418 118.067 115.700 -0.085 0.000 2.447 192 S HA -0.005 4.465 4.470 0.000 0.000 0.233 192 S C 1.810 176.502 174.600 0.153 0.000 1.006 192 S CA 1.518 59.792 58.200 0.123 0.000 0.957 192 S CB -0.556 62.858 63.200 0.356 0.000 0.773 192 S HN 0.661 nan 8.310 nan 0.000 0.507 193 I N -0.499 120.053 120.570 -0.030 0.000 3.334 193 I HA 0.064 4.234 4.170 0.000 0.000 0.282 193 I C 1.233 177.296 176.117 -0.090 0.000 1.313 193 I CA 0.660 61.800 61.300 -0.266 0.000 1.396 193 I CB -1.059 36.513 38.000 -0.712 0.000 1.054 193 I HN 0.527 nan 8.210 nan 0.000 0.495 194 Y N -2.709 117.583 120.300 -0.014 0.000 2.491 194 Y HA 0.350 4.900 4.550 0.000 0.000 0.276 194 Y C 1.798 177.761 175.900 0.105 0.000 1.041 194 Y CA 0.276 58.402 58.100 0.043 0.000 1.191 194 Y CB -0.366 38.108 38.460 0.024 0.000 1.365 194 Y HN 0.004 nan 8.280 nan 0.000 0.566 195 S N 0.639 116.509 115.700 0.282 0.000 2.329 195 S HA -0.109 4.361 4.470 0.000 0.000 0.215 195 S C 0.795 175.588 174.600 0.321 0.000 1.031 195 S CA 0.881 59.236 58.200 0.258 0.000 0.985 195 S CB -0.589 62.650 63.200 0.065 0.000 0.917 195 S HN 0.609 nan 8.310 nan 0.000 0.441 196 Y N 2.363 122.759 120.300 0.160 0.000 2.883 196 Y HA 0.265 4.815 4.550 0.000 0.000 0.385 196 Y C 1.086 177.114 175.900 0.214 0.000 1.067 196 Y CA -0.861 57.333 58.100 0.158 0.000 1.682 196 Y CB -0.017 38.522 38.460 0.131 0.000 1.606 196 Y HN 0.218 nan 8.280 nan 0.000 0.508 197 L N 2.952 124.402 121.223 0.378 0.000 2.082 197 L HA -0.225 4.115 4.340 0.000 0.000 0.223 197 L C -1.035 175.969 176.870 0.223 0.000 1.086 197 L CA 2.308 57.333 54.840 0.308 0.000 0.793 197 L CB -1.549 40.664 42.059 0.256 0.000 0.896 197 L HN 0.344 nan 8.230 nan 0.000 0.441 198 P HA -0.169 nan 4.420 nan 0.000 0.214 198 P C 1.652 178.854 177.300 -0.162 0.000 1.163 198 P CA 2.193 65.307 63.100 0.023 0.000 0.883 198 P CB -0.221 31.545 31.700 0.110 0.000 0.788 199 A N -1.043 121.501 122.820 -0.459 0.000 1.917 199 A HA -0.249 4.071 4.320 0.000 0.000 0.219 199 A C 2.164 179.739 177.584 -0.015 0.000 1.182 199 A CA 1.802 53.588 52.037 -0.418 0.000 0.633 199 A CB -1.913 16.516 19.000 -0.952 0.000 0.819 199 A HN 0.171 nan 8.150 nan 0.000 0.448 200 F N 0.927 120.870 119.950 -0.011 0.000 2.075 200 F HA -0.150 4.377 4.527 0.000 0.000 0.297 200 F C 2.102 177.911 175.800 0.015 0.000 1.113 200 F CA 2.178 60.233 58.000 0.092 0.000 1.218 200 F CB -0.327 38.753 39.000 0.132 0.000 0.984 200 F HN 0.145 nan 8.300 nan 0.000 0.472 201 K N 0.171 120.472 120.400 -0.166 0.000 2.286 201 K HA -0.157 4.163 4.320 0.000 0.000 0.203 201 K C 2.160 178.520 176.600 -0.400 0.000 1.045 201 K CA 1.058 57.186 56.287 -0.265 0.000 0.935 201 K CB -0.469 31.991 32.500 -0.067 0.000 0.737 201 K HN 0.417 nan 8.250 nan 0.000 0.460 202 A N 0.492 123.010 122.820 -0.503 0.000 1.861 202 A HA 0.008 4.328 4.320 0.000 0.000 0.212 202 A C 1.445 178.461 177.584 -0.947 0.000 1.199 202 A CA 0.874 52.399 52.037 -0.855 0.000 0.613 202 A CB -0.128 18.072 19.000 -1.333 0.000 0.846 202 A HN 0.263 nan 8.150 nan 0.000 0.446 203 F N -1.191 118.640 119.950 -0.198 0.000 2.767 203 F HA 0.305 4.833 4.527 0.000 0.000 0.323 203 F C 2.147 177.830 175.800 -0.194 0.000 1.091 203 F CA -0.181 57.731 58.000 -0.147 0.000 1.192 203 F CB -0.418 38.550 39.000 -0.053 0.000 1.056 203 F HN 0.189 nan 8.300 nan 0.000 0.571 204 G N 0.807 109.427 108.800 -0.301 0.000 2.479 204 G HA2 -0.185 3.775 3.960 0.000 0.000 0.220 204 G HA3 -0.185 3.775 3.960 0.000 0.000 0.220 204 G C 1.836 176.605 174.900 -0.218 0.000 1.115 204 G CA 1.015 45.838 45.100 -0.461 0.000 0.757 204 G HN 0.419 nan 8.290 nan 0.000 0.560 205 A N 1.604 124.261 122.820 -0.272 0.000 1.908 205 A HA -0.122 4.198 4.320 0.000 0.000 0.218 205 A C 2.145 179.730 177.584 0.001 0.000 1.181 205 A CA 1.917 53.891 52.037 -0.104 0.000 0.627 205 A CB -0.464 18.462 19.000 -0.123 0.000 0.818 205 A HN 0.462 nan 8.150 nan 0.000 0.445 206 N N 0.673 119.376 118.700 0.005 0.000 2.494 206 N HA 0.260 5.000 4.740 0.000 0.000 0.182 206 N C 0.692 176.188 175.510 -0.023 0.000 1.076 206 N CA 0.580 53.630 53.050 0.001 0.000 0.908 206 N CB -0.500 37.993 38.487 0.010 0.000 0.967 206 N HN 0.491 nan 8.380 nan 0.000 0.449 207 A N 1.140 123.974 122.820 0.023 0.000 2.602 207 A HA -0.184 4.136 4.320 0.000 0.000 0.257 207 A C 1.008 178.523 177.584 -0.116 0.000 0.973 207 A CA 0.700 52.718 52.037 -0.030 0.000 0.862 207 A CB 0.072 19.126 19.000 0.090 0.000 0.855 207 A HN 0.348 nan 8.150 nan 0.000 0.492 208 K N 1.523 121.781 120.400 -0.237 0.000 2.244 208 K HA 0.248 4.568 4.320 0.000 0.000 0.200 208 K C -0.260 176.191 176.600 -0.247 0.000 1.052 208 K CA 0.665 56.786 56.287 -0.277 0.000 0.980 208 K CB 0.463 32.696 32.500 -0.445 0.000 0.838 208 K HN 0.499 nan 8.250 nan 0.000 0.481 209 V N 1.874 121.635 119.914 -0.255 0.000 2.638 209 V HA 0.277 4.397 4.120 0.000 0.000 0.306 209 V C -0.716 175.176 176.094 -0.336 0.000 1.052 209 V CA -0.930 61.234 62.300 -0.227 0.000 0.885 209 V CB 2.211 33.950 31.823 -0.140 0.000 0.999 209 V HN -0.181 nan 8.190 nan 0.000 0.424 210 V N 3.448 123.126 119.914 -0.393 0.000 2.547 210 V HA 0.437 4.557 4.120 0.000 0.000 0.299 210 V C -0.278 175.534 176.094 -0.469 0.000 1.040 210 V CA -0.570 61.341 62.300 -0.649 0.000 0.913 210 V CB 1.663 32.867 31.823 -1.031 0.000 0.992 210 V HN 0.940 nan 8.190 nan 0.000 0.449 211 H N 4.417 123.118 119.070 -0.615 0.000 2.736 211 H HA 0.381 4.937 4.556 0.000 0.000 0.271 211 H C -0.881 174.202 175.328 -0.409 0.000 1.184 211 H CA -0.833 54.991 56.048 -0.373 0.000 1.378 211 H CB 0.371 29.992 29.762 -0.235 0.000 1.428 211 H HN 0.594 nan 8.280 nan 0.000 0.500 212 F N 6.679 126.566 119.950 -0.106 0.000 2.670 212 F HA 0.013 4.540 4.527 0.000 0.000 0.345 212 F C 0.684 176.298 175.800 -0.311 0.000 1.303 212 F CA -0.173 57.688 58.000 -0.232 0.000 1.172 212 F CB -0.376 38.451 39.000 -0.288 0.000 1.602 212 F HN 0.348 nan 8.300 nan 0.000 0.679 213 L N 0.083 121.100 121.223 -0.344 0.000 2.400 213 L HA 1.068 5.408 4.340 0.000 0.000 0.264 213 L C 0.466 177.240 176.870 -0.160 0.000 1.061 213 L CA -0.669 53.971 54.840 -0.334 0.000 0.799 213 L CB 1.329 43.054 42.059 -0.557 0.000 1.240 213 L HN 0.529 nan 8.230 nan 0.000 0.461 214 G N 0.258 109.000 108.800 -0.097 0.000 2.612 214 G HA2 -0.138 3.822 3.960 0.000 0.000 0.686 214 G HA3 -0.138 3.822 3.960 0.000 0.000 0.686 214 G C 0.153 175.043 174.900 -0.017 0.000 1.274 214 G CA 0.069 45.145 45.100 -0.039 0.000 0.849 214 G HN 1.266 nan 8.290 nan 0.000 0.595 215 Q N -0.670 119.136 119.800 0.009 0.000 2.001 215 Q HA -0.240 4.100 4.340 0.000 0.000 0.222 215 Q C 1.157 177.146 176.000 -0.019 0.000 1.063 215 Q CA 2.821 58.629 55.803 0.009 0.000 0.911 215 Q CB -1.965 26.787 28.738 0.023 0.000 1.041 215 Q HN 1.584 nan 8.270 nan 0.000 0.433 216 T N 2.577 117.134 114.554 0.004 0.000 2.733 216 T HA 0.452 4.802 4.350 0.000 0.000 0.294 216 T C 0.013 174.639 174.700 -0.124 0.000 0.956 216 T CA -0.996 61.096 62.100 -0.013 0.000 0.987 216 T CB 1.469 70.378 68.868 0.069 0.000 0.920 216 T HN 0.105 nan 8.240 nan 0.000 0.470 217 K N 3.629 123.735 120.400 -0.491 0.000 2.202 217 K HA 0.216 4.536 4.320 0.000 0.000 0.264 217 K C -1.781 174.107 176.600 -1.186 0.000 1.010 217 K CA -2.600 53.032 56.287 -1.092 0.000 0.940 217 K CB 0.532 31.777 32.500 -2.093 0.000 0.983 217 K HN 0.163 nan 8.250 nan 0.000 0.475 218 P HA -0.182 nan 4.420 nan 0.000 0.216 218 P C 0.782 177.370 177.300 -1.188 0.000 1.154 218 P CA 1.642 63.713 63.100 -1.715 0.000 0.865 218 P CB -0.120 29.874 31.700 -2.844 0.000 0.789 219 W N -1.619 119.043 121.300 -1.064 0.000 2.848 219 W HA 0.098 4.758 4.660 0.000 0.000 0.241 219 W C 0.958 177.422 176.519 -0.091 0.000 1.289 219 W CA 0.261 57.239 57.345 -0.612 0.000 1.396 219 W CB -1.730 27.435 29.460 -0.492 0.000 1.138 219 W HN -0.113 nan 8.180 nan 0.000 0.677 220 N N -0.727 117.929 118.700 -0.073 0.000 2.220 220 N HA -0.007 4.733 4.740 0.000 0.000 0.195 220 N C -0.350 175.256 175.510 0.159 0.000 1.123 220 N CA 0.015 53.112 53.050 0.078 0.000 0.874 220 N CB -0.264 38.191 38.487 -0.054 0.000 0.995 220 N HN 0.055 nan 8.380 nan 0.000 0.498 221 Y N 1.277 121.574 120.300 -0.005 0.000 2.281 221 Y HA 0.197 4.747 4.550 0.000 0.000 0.337 221 Y C 1.000 176.843 175.900 -0.094 0.000 1.304 221 Y CA -0.314 57.758 58.100 -0.048 0.000 1.465 221 Y CB 0.464 38.896 38.460 -0.047 0.000 1.350 221 Y HN -0.273 nan 8.280 nan 0.000 0.575 222 T N 1.828 116.318 114.554 -0.106 0.000 2.779 222 T HA 0.247 4.597 4.350 0.000 0.000 0.280 222 T C -1.517 172.963 174.700 -0.367 0.000 0.987 222 T CA -0.477 61.494 62.100 -0.215 0.000 0.966 222 T CB 0.251 69.040 68.868 -0.132 0.000 0.933 222 T HN 0.354 nan 8.240 nan 0.000 0.442 223 Y N 3.059 122.893 120.300 -0.777 0.000 2.331 223 Y HA 0.366 4.916 4.550 0.000 0.000 0.338 223 Y C -0.181 175.530 175.900 -0.315 0.000 0.976 223 Y CA -1.459 56.202 58.100 -0.732 0.000 1.137 223 Y CB 0.897 38.623 38.460 -1.224 0.000 1.172 223 Y HN 0.518 nan 8.280 nan 0.000 0.478 224 D N 4.200 124.204 120.400 -0.660 0.000 2.393 224 D HA 0.026 4.666 4.640 0.000 0.000 0.232 224 D C 1.132 176.962 176.300 -0.783 0.000 1.192 224 D CA 0.290 53.987 54.000 -0.506 0.000 0.882 224 D CB 1.438 42.040 40.800 -0.329 0.000 1.038 224 D HN 0.815 nan 8.370 nan 0.000 0.499 225 T N 3.012 117.285 114.554 -0.470 0.000 2.803 225 T HA -0.220 4.130 4.350 0.000 0.000 0.269 225 T C 1.608 176.213 174.700 -0.158 0.000 1.052 225 T CA 1.684 63.645 62.100 -0.233 0.000 1.136 225 T CB 0.112 69.016 68.868 0.060 0.000 0.864 225 T HN 0.209 nan 8.240 nan 0.000 0.467 226 K N 0.806 121.116 120.400 -0.149 0.000 2.007 226 K HA -0.009 4.311 4.320 0.000 0.000 0.206 226 K C 2.478 179.016 176.600 -0.105 0.000 1.047 226 K CA 2.173 58.406 56.287 -0.091 0.000 0.937 226 K CB -0.949 31.508 32.500 -0.071 0.000 0.718 226 K HN 0.526 nan 8.250 nan 0.000 0.438 227 T N -1.486 112.974 114.554 -0.156 0.000 3.055 227 T HA 0.043 4.393 4.350 0.000 0.000 0.265 227 T C 0.133 174.753 174.700 -0.135 0.000 1.111 227 T CA 0.346 62.369 62.100 -0.129 0.000 1.118 227 T CB -0.347 68.442 68.868 -0.133 0.000 0.909 227 T HN 0.304 nan 8.240 nan 0.000 0.501 228 K N 1.324 121.576 120.400 -0.246 0.000 3.372 228 K HA -0.136 4.184 4.320 0.000 0.000 0.272 228 K C -0.334 176.247 176.600 -0.032 0.000 1.037 228 K CA 0.514 56.709 56.287 -0.152 0.000 0.777 228 K CB -1.994 30.548 32.500 0.071 0.000 1.347 228 K HN 0.858 nan 8.250 nan 0.000 0.460 229 S N -2.577 112.953 115.700 -0.284 0.000 2.627 229 S HA 0.595 5.065 4.470 0.000 0.000 0.268 229 S C -0.170 174.398 174.600 -0.053 0.000 1.130 229 S CA -0.660 57.575 58.200 0.058 0.000 0.819 229 S CB 1.605 64.821 63.200 0.027 0.000 1.100 229 S HN 0.459 nan 8.310 nan 0.000 0.465 230 V N -0.477 119.484 119.914 0.079 0.000 3.262 230 V HA 0.860 4.980 4.120 0.000 0.000 0.313 230 V C 0.833 176.901 176.094 -0.043 0.000 1.070 230 V CA -0.773 61.522 62.300 -0.008 0.000 1.049 230 V CB 0.660 32.539 31.823 0.094 0.000 1.157 230 V HN 1.209 nan 8.190 nan 0.000 0.454 231 R N 0.593 121.049 120.500 -0.073 0.000 2.828 231 R HA 0.396 4.736 4.340 0.000 0.000 0.270 231 R C 1.512 177.766 176.300 -0.077 0.000 1.244 231 R CA 0.981 57.023 56.100 -0.097 0.000 1.143 231 R CB 0.393 30.609 30.300 -0.140 0.000 1.128 231 R HN 0.980 nan 8.270 nan 0.000 0.587 232 S N -1.850 113.792 115.700 -0.098 0.000 2.877 232 S HA 0.332 4.802 4.470 0.000 0.000 0.230 232 S C -0.440 174.080 174.600 -0.133 0.000 0.999 232 S CA 0.238 58.387 58.200 -0.086 0.000 0.866 232 S CB -0.051 63.111 63.200 -0.063 0.000 0.819 232 S HN 0.535 nan 8.310 nan 0.000 0.607 242 P HA -0.155 nan 4.420 nan 0.000 0.215 242 P C 1.292 178.655 177.300 0.105 0.000 1.153 242 P CA 1.979 65.130 63.100 0.085 0.000 0.853 242 P CB -0.056 31.680 31.700 0.059 0.000 0.788 243 Q N -1.163 118.628 119.800 -0.014 0.000 2.142 243 Q HA -0.244 4.096 4.340 0.000 0.000 0.213 243 Q C 1.783 177.793 176.000 0.017 0.000 1.004 243 Q CA 2.127 57.868 55.803 -0.102 0.000 0.883 243 Q CB -0.694 27.821 28.738 -0.372 0.000 0.939 243 Q HN 0.250 nan 8.270 nan 0.000 0.413 244 F N -1.037 119.075 119.950 0.270 0.000 2.118 244 F HA -0.076 4.451 4.527 0.000 0.000 0.293 244 F C 2.006 178.087 175.800 0.469 0.000 1.102 244 F CA 0.239 58.461 58.000 0.371 0.000 1.247 244 F CB -0.164 39.044 39.000 0.347 0.000 1.017 244 F HN 0.025 nan 8.300 nan 0.000 0.475 245 L N 0.471 122.033 121.223 0.565 0.000 2.189 245 L HA -0.279 4.061 4.340 0.000 0.000 0.214 245 L C 1.930 179.016 176.870 0.359 0.000 1.097 245 L CA 1.098 56.049 54.840 0.185 0.000 0.764 245 L CB -0.594 41.397 42.059 -0.113 0.000 0.900 245 L HN 0.181 nan 8.230 nan 0.000 0.436 246 N N -1.047 117.861 118.700 0.345 0.000 2.300 246 N HA -0.084 4.656 4.740 0.000 0.000 0.179 246 N C 1.842 177.546 175.510 0.324 0.000 1.016 246 N CA 1.108 54.370 53.050 0.354 0.000 0.876 246 N CB -0.152 38.507 38.487 0.287 0.000 0.979 246 N HN 0.152 nan 8.380 nan 0.000 0.432 247 V N -0.166 119.950 119.914 0.336 0.000 2.427 247 V HA -0.178 3.942 4.120 0.000 0.000 0.248 247 V C 2.004 178.248 176.094 0.248 0.000 1.051 247 V CA 1.120 63.590 62.300 0.284 0.000 1.048 247 V CB -0.584 31.441 31.823 0.335 0.000 0.666 247 V HN 0.362 nan 8.190 nan 0.000 0.456 248 W N -0.165 121.194 121.300 0.098 0.000 2.354 248 W HA -0.194 4.467 4.660 0.000 0.000 0.315 248 W C 2.233 178.628 176.519 -0.206 0.000 1.206 248 W CA 1.617 58.909 57.345 -0.088 0.000 1.290 248 W CB -0.377 28.886 29.460 -0.329 0.000 1.152 248 W HN 0.255 nan 8.180 nan 0.000 0.489 249 W N 0.620 122.044 121.300 0.207 0.000 2.363 249 W HA -0.171 4.489 4.660 0.000 0.000 0.296 249 W C 2.246 178.585 176.519 -0.300 0.000 1.212 249 W CA 1.922 59.179 57.345 -0.147 0.000 1.260 249 W CB -1.007 28.006 29.460 -0.744 0.000 1.131 249 W HN -0.026 nan 8.180 nan 0.000 0.530 250 D N 0.207 120.622 120.400 0.025 0.000 2.123 250 D HA -0.205 4.435 4.640 0.000 0.000 0.196 250 D C 1.916 178.201 176.300 -0.025 0.000 0.992 250 D CA 1.779 55.810 54.000 0.050 0.000 0.833 250 D CB -0.254 40.611 40.800 0.107 0.000 0.954 250 D HN 0.087 nan 8.370 nan 0.000 0.455 251 I N -0.469 120.040 120.570 -0.102 0.000 2.252 251 I HA -0.157 4.013 4.170 0.000 0.000 0.245 251 I C 1.979 177.938 176.117 -0.264 0.000 1.102 251 I CA 0.480 61.668 61.300 -0.188 0.000 1.385 251 I CB -0.356 37.500 38.000 -0.239 0.000 1.064 251 I HN 0.079 nan 8.210 nan 0.000 0.414 252 F N 1.799 121.402 119.950 -0.578 0.000 2.126 252 F HA -0.253 4.274 4.527 0.000 0.000 0.299 252 F C 2.522 178.169 175.800 -0.255 0.000 1.096 252 F CA 2.010 59.650 58.000 -0.600 0.000 1.255 252 F CB -0.512 37.911 39.000 -0.961 0.000 0.997 252 F HN -0.071 nan 8.300 nan 0.000 0.479 253 T N -0.910 113.599 114.554 -0.074 0.000 2.770 253 T HA -0.122 4.228 4.350 0.000 0.000 0.263 253 T C 1.884 176.539 174.700 -0.076 0.000 1.039 253 T CA 1.921 64.013 62.100 -0.013 0.000 1.142 253 T CB -0.457 68.532 68.868 0.203 0.000 0.868 253 T HN 0.266 nan 8.240 nan 0.000 0.435 254 T N 1.343 115.859 114.554 -0.064 0.000 2.812 254 T HA -0.002 4.348 4.350 0.000 0.000 0.264 254 T C 2.211 176.845 174.700 -0.111 0.000 1.042 254 T CA 1.225 63.288 62.100 -0.061 0.000 1.140 254 T CB -0.126 68.718 68.868 -0.040 0.000 0.870 254 T HN 0.259 nan 8.240 nan 0.000 0.445 255 S N -0.179 115.422 115.700 -0.166 0.000 2.514 255 S HA 0.188 4.658 4.470 0.000 0.000 0.223 255 S C 2.035 176.501 174.600 -0.224 0.000 1.046 255 S CA -0.090 58.005 58.200 -0.173 0.000 0.914 255 S CB 0.306 63.407 63.200 -0.164 0.000 0.807 255 S HN 0.205 nan 8.310 nan 0.000 0.497 256 V N 1.303 121.002 119.914 -0.358 0.000 2.391 256 V HA -0.016 4.104 4.120 0.000 0.000 0.237 256 V C 2.247 178.064 176.094 -0.462 0.000 1.046 256 V CA 0.869 62.904 62.300 -0.440 0.000 1.053 256 V CB -0.875 30.568 31.823 -0.633 0.000 0.704 256 V HN 0.257 nan 8.190 nan 0.000 0.475 257 V N 0.868 120.378 119.914 -0.674 0.000 2.233 257 V HA -0.301 3.819 4.120 0.000 0.000 0.256 257 V C 0.170 176.154 176.094 -0.183 0.000 1.069 257 V CA 3.166 65.210 62.300 -0.426 0.000 1.054 257 V CB -2.295 29.355 31.823 -0.288 0.000 0.664 257 V HN 0.462 nan 8.190 nan 0.000 0.453 258 P HA -0.227 nan 4.420 nan 0.000 0.214 258 P C 1.915 179.205 177.300 -0.018 0.000 1.172 258 P CA 1.718 64.782 63.100 -0.060 0.000 0.925 258 P CB -0.197 31.466 31.700 -0.062 0.000 0.793 259 L N -1.140 120.070 121.223 -0.021 0.000 1.990 259 L HA -0.212 4.128 4.340 0.000 0.000 0.213 259 L C 2.390 179.364 176.870 0.173 0.000 1.072 259 L CA 1.889 56.777 54.840 0.079 0.000 0.755 259 L CB -1.380 40.688 42.059 0.015 0.000 0.889 259 L HN -0.103 nan 8.230 nan 0.000 0.432 260 L N -1.100 120.139 121.223 0.028 0.000 2.012 260 L HA -0.306 4.034 4.340 0.000 0.000 0.210 260 L C 2.690 179.645 176.870 0.142 0.000 1.073 260 L CA 1.728 56.602 54.840 0.056 0.000 0.748 260 L CB -0.625 41.409 42.059 -0.041 0.000 0.891 260 L HN 0.436 nan 8.230 nan 0.000 0.431 261 Q N -0.463 119.381 119.800 0.072 0.000 2.112 261 Q HA -0.292 4.048 4.340 0.000 0.000 0.206 261 Q C 2.177 178.222 176.000 0.075 0.000 0.987 261 Q CA 1.640 57.482 55.803 0.066 0.000 0.858 261 Q CB -0.197 28.558 28.738 0.028 0.000 0.905 261 Q HN 0.598 nan 8.270 nan 0.000 0.420 262 Q N -0.670 119.178 119.800 0.080 0.000 2.364 262 Q HA -0.124 4.216 4.340 0.000 0.000 0.209 262 Q C 0.712 176.606 176.000 -0.178 0.000 0.977 262 Q CA 0.785 56.556 55.803 -0.054 0.000 0.885 262 Q CB 0.115 28.783 28.738 -0.117 0.000 0.941 262 Q HN 0.361 nan 8.270 nan 0.000 0.464 263 F N -0.927 119.016 119.950 -0.013 0.000 2.641 263 F HA 0.294 4.821 4.527 0.000 0.000 0.302 263 F C 1.378 177.177 175.800 -0.000 0.000 1.098 263 F CA 0.217 58.213 58.000 -0.007 0.000 1.318 263 F CB 0.571 39.567 39.000 -0.008 0.000 1.035 263 F HN 0.037 nan 8.300 nan 0.000 0.551 264 G N 0.564 109.440 108.800 0.126 0.000 2.187 264 G HA2 -0.312 3.648 3.960 0.000 0.000 0.261 264 G HA3 -0.312 3.648 3.960 0.000 0.000 0.261 264 G C 1.291 176.252 174.900 0.101 0.000 1.000 264 G CA 0.515 45.667 45.100 0.086 0.000 0.718 264 G HN 0.333 nan 8.290 nan 0.000 0.519 265 L N -0.893 120.409 121.223 0.132 0.000 2.131 265 L HA 0.123 4.463 4.340 0.000 0.000 0.210 265 L C 1.633 178.558 176.870 0.092 0.000 1.092 265 L CA 1.860 56.760 54.840 0.101 0.000 0.759 265 L CB -0.637 41.472 42.059 0.082 0.000 0.903 265 L HN 0.267 nan 8.230 nan 0.000 0.435 266 V N 0.000 119.970 119.914 0.094 0.000 2.409 266 V HA 0.000 4.120 4.120 0.000 0.000 0.244 266 V CA 0.000 62.364 62.300 0.106 0.000 1.235 266 V CB 0.000 31.899 31.823 0.127 0.000 1.184 266 V HN 0.000 nan 8.190 nan 0.000 0.556