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 2dw7_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVRIVDVREI TKPISSPIRN AYIDFTKMTT SLVAVVTDVV REGKRVVGYG DATA SEQUENCE FNSNGRYGQG GLIRERFASR ILEADPKKLL NEAGDNLDPD KVWAAMMINE DATA SEQUENCE KPGGHGERSV AVGTIDMAVW DAVAKIAGKP LFRLLAERHG VKANPRVFVY DATA SEQUENCE AAGGYYYPGK GLSMLRGEMR GYLDRGYNVV KMKIGGAPIE EDRMRIEAVL DATA SEQUENCE EEIGKDAQLA VDANGRFNLE TGIAYAKMLR DYPLFWYEEV GDPLDYALQA DATA SEQUENCE ALAEFYPGPM ATGENLFSHQ DARNLLRYGG MRPDRDWLQF DCALSYGLCE DATA SEQUENCE YQRTLEVLKT HGWSPSRCIP HGGHQMSLNI AAGLGLGGNE SYPDLFQPYG DATA SEQUENCE GFPDGVRVEN GHITMPDLPG IGFEGKSDLY KEMKALAE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.596 174.600 -0.007 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.003 0.000 0.593 3 V N 5.992 125.900 119.914 -0.009 0.000 2.380 3 V HA 0.567 4.685 4.120 -0.003 0.000 0.272 3 V C -0.073 176.014 176.094 -0.013 0.000 1.011 3 V CA -0.598 61.694 62.300 -0.013 0.000 0.826 3 V CB 1.096 32.908 31.823 -0.018 0.000 1.040 3 V HN 0.744 nan 8.190 nan 0.000 0.441 4 R N 3.327 123.821 120.500 -0.010 0.000 2.514 4 R HA 0.624 4.962 4.340 -0.003 0.000 0.301 4 R C -0.822 175.473 176.300 -0.009 0.000 0.962 4 R CA -0.730 55.365 56.100 -0.008 0.000 0.882 4 R CB 2.638 32.935 30.300 -0.004 0.000 1.143 4 R HN 0.551 nan 8.270 nan 0.000 0.452 5 I N 4.066 124.631 120.570 -0.009 0.000 2.281 5 I HA 0.018 4.186 4.170 -0.003 0.000 0.293 5 I C 1.511 177.626 176.117 -0.003 0.000 1.085 5 I CA -0.152 61.143 61.300 -0.008 0.000 1.257 5 I CB 1.379 39.374 38.000 -0.007 0.000 1.430 5 I HN 0.403 nan 8.210 nan 0.000 0.489 6 V N 4.087 123.999 119.914 -0.002 0.000 2.548 6 V HA -0.082 4.036 4.120 -0.003 0.000 0.249 6 V C 0.481 176.578 176.094 0.005 0.000 1.055 6 V CA 1.411 63.712 62.300 0.002 0.000 1.065 6 V CB -0.617 31.208 31.823 0.004 0.000 0.681 6 V HN 0.793 nan 8.190 nan 0.000 0.462 7 D N -2.147 118.256 120.400 0.006 0.000 2.663 7 D HA 0.391 5.029 4.640 -0.003 0.000 0.233 7 D C -1.543 174.766 176.300 0.015 0.000 1.240 7 D CA -0.240 53.768 54.000 0.012 0.000 0.774 7 D CB 2.423 43.232 40.800 0.015 0.000 1.443 7 D HN -0.183 nan 8.370 nan 0.000 0.441 8 V N 3.388 123.317 119.914 0.023 0.000 2.419 8 V HA 0.527 4.646 4.120 -0.003 0.000 0.287 8 V C -0.102 176.016 176.094 0.041 0.000 1.017 8 V CA -0.667 61.653 62.300 0.033 0.000 0.844 8 V CB 1.281 33.128 31.823 0.040 0.000 1.011 8 V HN 0.396 nan 8.190 nan 0.000 0.429 9 R N 3.033 123.563 120.500 0.050 0.000 2.664 9 R HA 0.724 5.062 4.340 -0.003 0.000 0.286 9 R C -0.652 175.687 176.300 0.066 0.000 0.967 9 R CA -0.679 55.453 56.100 0.054 0.000 0.933 9 R CB 2.722 33.056 30.300 0.057 0.000 1.146 9 R HN 0.674 nan 8.270 nan 0.000 0.468 10 E N 2.426 122.658 120.200 0.053 0.000 2.369 10 E HA 0.489 4.837 4.350 -0.003 0.000 0.270 10 E C -1.604 175.018 176.600 0.036 0.000 0.909 10 E CA -0.986 55.444 56.400 0.051 0.000 0.775 10 E CB 2.298 32.025 29.700 0.045 0.000 1.270 10 E HN 0.386 nan 8.360 nan 0.000 0.445 11 I N 0.872 121.457 120.570 0.026 0.000 2.743 11 I HA 0.236 4.404 4.170 -0.003 0.000 0.292 11 I C -1.322 174.788 176.117 -0.012 0.000 1.343 11 I CA 0.003 61.309 61.300 0.010 0.000 1.038 11 I CB 2.190 40.199 38.000 0.015 0.000 1.311 11 I HN 0.379 nan 8.210 nan 0.000 0.426 12 T N 6.698 121.242 114.554 -0.018 0.000 2.780 12 T HA 0.486 4.834 4.350 -0.003 0.000 0.294 12 T C -0.382 174.284 174.700 -0.056 0.000 0.949 12 T CA -0.636 61.441 62.100 -0.038 0.000 1.074 12 T CB 0.532 69.388 68.868 -0.019 0.000 0.910 12 T HN 0.278 nan 8.240 nan 0.000 0.501 13 K N 4.373 124.700 120.400 -0.121 0.000 2.221 13 K HA 0.449 4.767 4.320 -0.003 0.000 0.258 13 K C -2.614 173.917 176.600 -0.114 0.000 0.944 13 K CA -2.585 53.620 56.287 -0.136 0.000 0.823 13 K CB 1.900 34.213 32.500 -0.312 0.000 1.113 13 K HN 0.333 nan 8.250 nan 0.000 0.431 14 P HA 0.342 nan 4.420 nan 0.000 0.285 14 P C -0.047 177.274 177.300 0.034 0.000 1.259 14 P CA -0.444 62.661 63.100 0.008 0.000 0.794 14 P CB 0.515 32.232 31.700 0.028 0.000 0.940 15 I N -0.732 119.877 120.570 0.064 0.000 3.114 15 I HA 0.224 4.392 4.170 -0.003 0.000 0.326 15 I C 0.061 176.300 176.117 0.203 0.000 1.510 15 I CA -0.618 60.772 61.300 0.151 0.000 0.918 15 I CB 0.305 38.428 38.000 0.204 0.000 1.561 15 I HN 0.042 nan 8.210 nan 0.000 0.565 16 S N 1.154 116.935 115.700 0.135 0.000 2.646 16 S HA 0.873 5.342 4.470 -0.003 0.000 0.276 16 S C 0.182 174.840 174.600 0.097 0.000 1.222 16 S CA -0.000 58.288 58.200 0.147 0.000 1.014 16 S CB 1.735 65.004 63.200 0.116 0.000 0.991 16 S HN 0.681 nan 8.310 nan 0.000 0.533 17 S N -0.529 115.238 115.700 0.112 0.000 2.627 17 S HA 0.479 4.947 4.470 -0.003 0.000 0.268 17 S C -3.125 171.533 174.600 0.095 0.000 1.130 17 S CA -1.037 57.209 58.200 0.076 0.000 0.819 17 S CB 0.895 64.104 63.200 0.015 0.000 1.100 17 S HN 0.477 nan 8.310 nan 0.000 0.465 18 P HA 0.233 nan 4.420 nan 0.000 0.255 18 P C 0.648 177.943 177.300 -0.009 0.000 1.301 18 P CA -0.155 62.920 63.100 -0.042 0.000 0.817 18 P CB -0.881 30.672 31.700 -0.246 0.000 1.259 19 I N -1.802 118.832 120.570 0.107 0.000 2.752 19 I HA 0.204 4.372 4.170 -0.003 0.000 0.287 19 I C 0.226 176.471 176.117 0.213 0.000 1.188 19 I CA -0.216 61.153 61.300 0.116 0.000 1.427 19 I CB 0.414 38.199 38.000 -0.359 0.000 1.365 19 I HN -0.177 nan 8.210 nan 0.000 0.585 20 R N 4.178 124.913 120.500 0.392 0.000 2.673 20 R HA 0.482 4.820 4.340 -0.003 0.000 0.281 20 R C -1.291 175.407 176.300 0.663 0.000 0.991 20 R CA -0.695 55.699 56.100 0.490 0.000 0.896 20 R CB 1.542 32.039 30.300 0.328 0.000 1.201 20 R HN 1.000 nan 8.270 nan 0.000 0.457 21 N N 2.017 121.073 118.700 0.594 0.000 2.890 21 N HA 0.334 5.072 4.740 -0.003 0.000 0.317 21 N C 0.409 176.142 175.510 0.372 0.000 1.355 21 N CA -0.300 53.050 53.050 0.500 0.000 0.803 21 N CB 0.808 39.552 38.487 0.428 0.000 1.465 21 N HN 0.503 nan 8.380 nan 0.000 0.591 22 A N -1.429 121.569 122.820 0.297 0.000 2.084 22 A HA -0.148 4.170 4.320 -0.003 0.000 0.221 22 A C 1.255 178.940 177.584 0.169 0.000 1.161 22 A CA 1.321 53.465 52.037 0.178 0.000 0.653 22 A CB -1.068 17.985 19.000 0.089 0.000 0.802 22 A HN 0.725 nan 8.150 nan 0.000 0.457 23 Y N -2.882 117.474 120.300 0.095 0.000 2.589 23 Y HA 0.490 5.038 4.550 -0.003 0.000 0.271 23 Y C 0.087 176.036 175.900 0.081 0.000 1.107 23 Y CA -0.309 57.832 58.100 0.067 0.000 1.273 23 Y CB 0.815 39.301 38.460 0.044 0.000 1.266 23 Y HN 0.162 nan 8.280 nan 0.000 0.504 24 I N 0.113 120.890 120.570 0.345 0.000 2.969 24 I HA 0.225 4.393 4.170 -0.003 0.000 0.307 24 I C -1.484 174.796 176.117 0.271 0.000 1.149 24 I CA -0.755 60.682 61.300 0.228 0.000 1.008 24 I CB 2.041 40.087 38.000 0.076 0.000 1.232 24 I HN 0.069 nan 8.210 nan 0.000 0.435 25 D N 1.987 122.500 120.400 0.189 0.000 2.457 25 D HA 0.360 4.998 4.640 -0.003 0.000 0.240 25 D C -0.592 175.836 176.300 0.213 0.000 1.041 25 D CA -0.381 53.794 54.000 0.292 0.000 0.861 25 D CB 0.948 41.861 40.800 0.189 0.000 1.394 25 D HN 0.216 nan 8.370 nan 0.000 0.473 26 F N 0.909 120.897 119.950 0.063 0.000 2.701 26 F HA 0.192 4.718 4.527 -0.002 0.000 0.295 26 F C 2.081 177.909 175.800 0.046 0.000 1.165 26 F CA -0.322 57.702 58.000 0.039 0.000 1.399 26 F CB -0.494 38.526 39.000 0.033 0.000 0.996 26 F HN 0.388 nan 8.300 nan 0.000 0.513 27 T N -0.161 114.496 114.554 0.170 0.000 2.685 27 T HA -0.194 4.154 4.350 -0.003 0.000 0.268 27 T C 1.814 176.582 174.700 0.113 0.000 1.034 27 T CA 1.544 63.715 62.100 0.117 0.000 1.149 27 T CB -0.020 68.898 68.868 0.083 0.000 0.860 27 T HN 0.073 nan 8.240 nan 0.000 0.449 28 K N -0.069 120.414 120.400 0.138 0.000 2.478 28 K HA 0.330 4.648 4.320 -0.003 0.000 0.205 28 K C 0.059 176.804 176.600 0.242 0.000 1.033 28 K CA -0.331 56.056 56.287 0.165 0.000 1.091 28 K CB 0.203 32.794 32.500 0.151 0.000 0.844 28 K HN 0.278 nan 8.250 nan 0.000 0.507 29 M N 2.386 122.063 119.600 0.129 0.000 2.251 29 M HA -0.026 4.452 4.480 -0.003 0.000 0.343 29 M C 0.241 176.564 176.300 0.039 0.000 1.245 29 M CA 0.637 55.912 55.300 -0.042 0.000 1.061 29 M CB 0.199 32.779 32.600 -0.035 0.000 1.723 29 M HN 0.321 nan 8.290 nan 0.000 0.449 30 T N 0.832 115.388 114.554 0.004 0.000 2.804 30 T HA 0.866 5.214 4.350 -0.003 0.000 0.290 30 T C -0.474 174.178 174.700 -0.081 0.000 1.099 30 T CA -0.797 61.304 62.100 0.001 0.000 1.011 30 T CB 1.817 70.727 68.868 0.070 0.000 1.291 30 T HN 0.738 nan 8.240 nan 0.000 0.523 31 T N -0.386 114.091 114.554 -0.129 0.000 2.885 31 T HA 0.575 4.923 4.350 -0.003 0.000 0.322 31 T C -1.401 173.204 174.700 -0.158 0.000 1.387 31 T CA -0.538 61.464 62.100 -0.163 0.000 1.041 31 T CB 1.702 70.406 68.868 -0.273 0.000 1.287 31 T HN 0.731 nan 8.240 nan 0.000 0.491 32 S N 2.442 118.093 115.700 -0.082 0.000 2.457 32 S HA 0.634 5.102 4.470 -0.003 0.000 0.289 32 S C -0.734 173.865 174.600 -0.002 0.000 1.163 32 S CA -0.581 57.594 58.200 -0.042 0.000 1.078 32 S CB 0.833 64.031 63.200 -0.005 0.000 0.987 32 S HN 0.620 nan 8.310 nan 0.000 0.482 33 L N 5.877 127.098 121.223 -0.003 0.000 2.272 33 L HA 0.636 4.974 4.340 -0.003 0.000 0.289 33 L C -0.913 176.023 176.870 0.111 0.000 1.032 33 L CA -0.158 54.730 54.840 0.079 0.000 0.810 33 L CB 0.981 43.072 42.059 0.053 0.000 1.205 33 L HN 0.414 nan 8.230 nan 0.000 0.422 34 V N 4.179 124.189 119.914 0.160 0.000 2.715 34 V HA 0.915 5.033 4.120 -0.003 0.000 0.310 34 V C -0.189 176.036 176.094 0.219 0.000 1.054 34 V CA -0.458 61.932 62.300 0.151 0.000 0.928 34 V CB 1.687 33.577 31.823 0.111 0.000 1.007 34 V HN 0.930 nan 8.190 nan 0.000 0.437 35 A N 3.283 126.201 122.820 0.163 0.000 2.359 35 A HA 0.792 5.110 4.320 -0.003 0.000 0.303 35 A C -1.138 176.454 177.584 0.013 0.000 1.066 35 A CA -0.478 51.623 52.037 0.107 0.000 0.730 35 A CB 1.745 20.862 19.000 0.195 0.000 1.211 35 A HN 0.632 nan 8.150 nan 0.000 0.439 36 V N 3.879 123.756 119.914 -0.061 0.000 2.294 36 V HA 0.254 4.372 4.120 -0.003 0.000 0.272 36 V C -0.122 175.927 176.094 -0.075 0.000 1.027 36 V CA -0.390 61.886 62.300 -0.039 0.000 0.823 36 V CB 1.119 32.931 31.823 -0.019 0.000 1.030 36 V HN 0.639 nan 8.190 nan 0.000 0.457 37 V N 5.353 125.243 119.914 -0.040 0.000 2.432 37 V HA 0.434 4.552 4.120 -0.003 0.000 0.271 37 V C 0.782 176.864 176.094 -0.020 0.000 1.046 37 V CA -0.097 62.184 62.300 -0.033 0.000 0.945 37 V CB 1.370 33.191 31.823 -0.004 0.000 0.992 37 V HN 0.972 nan 8.190 nan 0.000 0.471 38 T N 0.260 114.801 114.554 -0.022 0.000 2.922 38 T HA 0.431 4.779 4.350 -0.003 0.000 0.281 38 T C 0.395 175.092 174.700 -0.004 0.000 1.005 38 T CA -0.216 61.876 62.100 -0.014 0.000 0.982 38 T CB 1.800 70.657 68.868 -0.019 0.000 1.158 38 T HN 0.662 nan 8.240 nan 0.000 0.566 39 D N -0.667 119.731 120.400 -0.003 0.000 2.398 39 D HA 0.134 4.772 4.640 -0.003 0.000 0.210 39 D C 0.337 176.639 176.300 0.003 0.000 1.094 39 D CA -0.281 53.720 54.000 0.002 0.000 0.839 39 D CB -0.468 40.333 40.800 0.001 0.000 0.963 39 D HN 0.346 nan 8.370 nan 0.000 0.506 40 V N 1.069 120.983 119.914 -0.000 0.000 2.686 40 V HA 0.213 4.331 4.120 -0.003 0.000 0.295 40 V C 0.310 176.409 176.094 0.007 0.000 1.055 40 V CA -0.753 61.547 62.300 0.001 0.000 1.050 40 V CB 1.795 33.615 31.823 -0.004 0.000 0.984 40 V HN 0.113 nan 8.190 nan 0.000 0.482 41 V N 6.872 126.791 119.914 0.009 0.000 2.448 41 V HA 0.676 4.794 4.120 -0.003 0.000 0.295 41 V C -0.482 175.620 176.094 0.014 0.000 1.025 41 V CA -0.546 61.762 62.300 0.014 0.000 0.859 41 V CB 1.471 33.303 31.823 0.015 0.000 0.988 41 V HN 0.878 nan 8.190 nan 0.000 0.431 42 R N 4.994 125.505 120.500 0.018 0.000 2.532 42 R HA 0.488 4.826 4.340 -0.003 0.000 0.297 42 R C -0.399 175.913 176.300 0.021 0.000 0.984 42 R CA -0.442 55.668 56.100 0.016 0.000 0.884 42 R CB 1.645 31.954 30.300 0.014 0.000 1.182 42 R HN 0.867 nan 8.270 nan 0.000 0.442 43 E N 0.906 121.117 120.200 0.018 0.000 2.957 43 E HA -0.199 4.149 4.350 -0.003 0.000 0.287 43 E C 0.618 177.233 176.600 0.025 0.000 0.976 43 E CA 1.137 57.549 56.400 0.021 0.000 0.907 43 E CB -1.497 28.216 29.700 0.023 0.000 1.456 43 E HN 1.163 nan 8.360 nan 0.000 0.421 44 G N 0.235 109.049 108.800 0.023 0.000 2.168 44 G HA2 -0.388 3.570 3.960 -0.003 0.000 0.263 44 G HA3 -0.388 3.570 3.960 -0.003 0.000 0.263 44 G C 0.216 175.135 174.900 0.032 0.000 0.977 44 G CA 1.179 46.294 45.100 0.025 0.000 0.659 44 G HN 0.335 nan 8.290 nan 0.000 0.533 45 K N 0.358 120.781 120.400 0.038 0.000 2.324 45 K HA 0.499 4.817 4.320 -0.003 0.000 0.253 45 K C 0.921 177.549 176.600 0.047 0.000 0.932 45 K CA -1.202 55.115 56.287 0.050 0.000 0.799 45 K CB 0.966 33.506 32.500 0.067 0.000 1.154 45 K HN 0.398 nan 8.250 nan 0.000 0.425 46 R N 2.123 122.652 120.500 0.048 0.000 2.537 46 R HA 0.129 4.467 4.340 -0.003 0.000 0.280 46 R C -0.260 176.065 176.300 0.042 0.000 1.058 46 R CA -0.583 55.539 56.100 0.038 0.000 1.057 46 R CB 0.769 31.090 30.300 0.034 0.000 0.973 46 R HN 0.257 nan 8.270 nan 0.000 0.438 47 V N 4.655 124.583 119.914 0.024 0.000 2.488 47 V HA 0.282 4.400 4.120 -0.003 0.000 0.277 47 V C -0.548 175.534 176.094 -0.019 0.000 1.046 47 V CA -0.255 62.054 62.300 0.016 0.000 0.986 47 V CB 1.177 33.004 31.823 0.008 0.000 0.989 47 V HN 0.628 nan 8.190 nan 0.000 0.475 48 V N 6.524 126.406 119.914 -0.054 0.000 2.531 48 V HA 0.692 4.811 4.120 -0.003 0.000 0.301 48 V C 0.671 176.527 176.094 -0.397 0.000 1.034 48 V CA -0.052 62.118 62.300 -0.217 0.000 0.865 48 V CB 1.596 33.268 31.823 -0.251 0.000 0.995 48 V HN 1.062 nan 8.190 nan 0.000 0.424 49 G N 2.941 111.543 108.800 -0.330 0.000 2.377 49 G HA2 0.605 4.563 3.960 -0.003 0.000 0.299 49 G HA3 0.605 4.563 3.960 -0.003 0.000 0.299 49 G C -1.504 173.195 174.900 -0.334 0.000 1.150 49 G CA -0.105 44.868 45.100 -0.211 0.000 0.847 49 G HN 0.467 nan 8.290 nan 0.000 0.501 50 Y N -0.329 120.148 120.300 0.296 0.000 2.570 50 Y HA 0.772 5.319 4.550 -0.003 0.000 0.345 50 Y C 0.673 176.772 175.900 0.333 0.000 1.014 50 Y CA -0.447 57.821 58.100 0.280 0.000 1.063 50 Y CB 2.816 41.440 38.460 0.273 0.000 1.272 50 Y HN 0.911 nan 8.280 nan 0.000 0.477 51 G N 0.720 109.736 108.800 0.360 0.000 2.547 51 G HA2 0.611 4.569 3.960 -0.003 0.000 0.291 51 G HA3 0.611 4.569 3.960 -0.003 0.000 0.291 51 G C -2.151 172.839 174.900 0.150 0.000 1.471 51 G CA -0.864 44.343 45.100 0.177 0.000 0.798 51 G HN 0.654 nan 8.290 nan 0.000 0.504 52 F N -0.754 119.201 119.950 0.008 0.000 2.693 52 F HA 0.653 5.177 4.527 -0.004 0.000 0.309 52 F C -0.675 175.070 175.800 -0.091 0.000 1.129 52 F CA -1.653 56.314 58.000 -0.056 0.000 0.948 52 F CB 1.256 40.216 39.000 -0.067 0.000 1.315 52 F HN 0.614 nan 8.300 nan 0.000 0.447 53 N N 1.141 119.909 118.700 0.114 0.000 2.508 53 N HA 0.331 5.069 4.740 -0.003 0.000 0.285 53 N C -0.607 174.981 175.510 0.131 0.000 1.144 53 N CA -0.412 52.645 53.050 0.013 0.000 0.978 53 N CB 1.705 40.169 38.487 -0.038 0.000 1.180 53 N HN 0.699 nan 8.380 nan 0.000 0.484 54 S N 0.778 116.550 115.700 0.120 0.000 2.580 54 S HA -0.015 4.453 4.470 -0.003 0.000 0.266 54 S C 0.706 175.321 174.600 0.026 0.000 1.354 54 S CA -0.709 57.608 58.200 0.195 0.000 1.008 54 S CB 0.007 63.410 63.200 0.338 0.000 0.898 54 S HN 0.800 nan 8.310 nan 0.000 0.555 55 N N 0.092 118.700 118.700 -0.153 0.000 2.444 55 N HA 0.280 5.018 4.740 -0.003 0.000 0.255 55 N C 0.943 176.390 175.510 -0.105 0.000 1.255 55 N CA 0.353 53.187 53.050 -0.360 0.000 0.933 55 N CB 0.466 38.246 38.487 -1.179 0.000 1.143 55 N HN 0.839 nan 8.380 nan 0.000 0.453 56 G N 0.690 109.355 108.800 -0.226 0.000 2.308 56 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.221 56 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.221 56 G C 0.835 175.507 174.900 -0.380 0.000 1.032 56 G CA -0.107 44.815 45.100 -0.297 0.000 0.623 56 G HN 0.580 nan 8.290 nan 0.000 0.506 57 R N -0.120 120.215 120.500 -0.276 0.000 2.397 57 R HA 0.489 4.827 4.340 -0.003 0.000 0.241 57 R C 0.347 176.627 176.300 -0.034 0.000 0.914 57 R CA -0.111 55.890 56.100 -0.164 0.000 1.071 57 R CB -0.403 29.791 30.300 -0.177 0.000 1.116 57 R HN 0.785 nan 8.270 nan 0.000 0.524 58 Y N -0.906 119.324 120.300 -0.116 0.000 2.507 58 Y HA -0.199 4.349 4.550 -0.002 0.000 0.021 58 Y C 1.120 176.964 175.900 -0.093 0.000 1.703 58 Y CA 0.466 58.506 58.100 -0.100 0.000 1.418 58 Y CB -1.234 37.172 38.460 -0.091 0.000 2.064 58 Y HN 0.227 nan 8.280 nan 0.000 0.254 59 G N 0.708 109.571 108.800 0.104 0.000 2.606 59 G HA2 0.442 4.400 3.960 -0.003 0.000 0.252 59 G HA3 0.442 4.400 3.960 -0.003 0.000 0.252 59 G C -0.232 174.683 174.900 0.024 0.000 1.206 59 G CA -0.549 44.566 45.100 0.025 0.000 0.861 59 G HN 0.422 nan 8.290 nan 0.000 0.561 60 Q N 0.864 120.667 119.800 0.005 0.000 2.217 60 Q HA 0.194 4.532 4.340 -0.003 0.000 0.340 60 Q C 1.644 177.661 176.000 0.027 0.000 0.893 60 Q CA 0.006 55.816 55.803 0.011 0.000 1.142 60 Q CB 0.748 29.483 28.738 -0.005 0.000 1.288 60 Q HN 0.711 nan 8.270 nan 0.000 0.426 61 G N 0.805 109.616 108.800 0.019 0.000 2.476 61 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.218 61 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.218 61 G C 1.260 176.176 174.900 0.027 0.000 1.164 61 G CA 1.095 46.208 45.100 0.022 0.000 0.768 61 G HN 0.514 nan 8.290 nan 0.000 0.560 62 G N 0.900 109.710 108.800 0.017 0.000 2.514 62 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.217 62 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.217 62 G C 1.843 176.758 174.900 0.025 0.000 1.198 62 G CA 0.937 46.044 45.100 0.011 0.000 0.780 62 G HN 0.423 nan 8.290 nan 0.000 0.565 63 L N 0.128 121.388 121.223 0.062 0.000 2.046 63 L HA -0.048 4.290 4.340 -0.003 0.000 0.208 63 L C 2.929 179.918 176.870 0.198 0.000 1.077 63 L CA 0.750 55.667 54.840 0.129 0.000 0.747 63 L CB -0.373 41.830 42.059 0.240 0.000 0.896 63 L HN 0.229 nan 8.230 nan 0.000 0.432 64 I N -0.752 119.934 120.570 0.193 0.000 2.163 64 I HA -0.318 3.850 4.170 -0.003 0.000 0.243 64 I C 2.824 179.006 176.117 0.107 0.000 1.085 64 I CA 1.296 62.715 61.300 0.200 0.000 1.347 64 I CB -0.325 37.743 38.000 0.114 0.000 1.044 64 I HN 0.212 nan 8.210 nan 0.000 0.408 65 R N 0.833 121.365 120.500 0.052 0.000 2.075 65 R HA -0.166 4.172 4.340 -0.003 0.000 0.230 65 R C 2.184 178.471 176.300 -0.022 0.000 1.140 65 R CA 1.801 57.911 56.100 0.015 0.000 0.928 65 R CB -0.174 30.131 30.300 0.008 0.000 0.834 65 R HN 0.359 nan 8.270 nan 0.000 0.429 66 E N -0.852 119.322 120.200 -0.044 0.000 2.347 66 E HA -0.085 4.263 4.350 -0.003 0.000 0.196 66 E C 1.841 178.340 176.600 -0.168 0.000 1.008 66 E CA 0.661 57.010 56.400 -0.085 0.000 0.852 66 E CB 0.295 29.953 29.700 -0.071 0.000 0.783 66 E HN 0.178 nan 8.360 nan 0.000 0.505 67 R N -1.420 118.915 120.500 -0.274 0.000 2.428 67 R HA 0.149 4.487 4.340 -0.003 0.000 0.193 67 R C 1.302 177.192 176.300 -0.683 0.000 0.852 67 R CA 0.133 55.895 56.100 -0.563 0.000 1.055 67 R CB 0.341 30.099 30.300 -0.903 0.000 1.343 67 R HN 0.084 nan 8.270 nan 0.000 0.655 68 F N 0.283 120.216 119.950 -0.029 0.000 2.274 68 F HA 0.279 4.804 4.527 -0.004 0.000 0.288 68 F C 2.347 178.130 175.800 -0.028 0.000 1.069 68 F CA 0.760 58.738 58.000 -0.037 0.000 1.343 68 F CB -0.651 38.325 39.000 -0.041 0.000 1.089 68 F HN -0.002 nan 8.300 nan 0.000 0.517 69 A N 0.603 123.498 122.820 0.124 0.000 1.908 69 A HA -0.197 4.122 4.320 -0.003 0.000 0.218 69 A C 2.369 179.969 177.584 0.027 0.000 1.181 69 A CA 2.290 54.370 52.037 0.071 0.000 0.627 69 A CB -1.277 17.757 19.000 0.057 0.000 0.818 69 A HN 0.412 nan 8.150 nan 0.000 0.445 70 S N 0.469 116.164 115.700 -0.008 0.000 2.365 70 S HA -0.289 4.179 4.470 -0.003 0.000 0.221 70 S C 1.984 176.571 174.600 -0.022 0.000 1.037 70 S CA 1.445 59.629 58.200 -0.026 0.000 1.060 70 S CB -0.670 62.496 63.200 -0.057 0.000 0.974 70 S HN 0.612 nan 8.310 nan 0.000 0.427 71 R N 1.129 121.608 120.500 -0.036 0.000 2.113 71 R HA -0.050 4.288 4.340 -0.003 0.000 0.244 71 R C 2.434 178.734 176.300 0.001 0.000 1.142 71 R CA 2.022 58.108 56.100 -0.023 0.000 0.953 71 R CB -0.837 29.446 30.300 -0.028 0.000 0.860 71 R HN 0.492 nan 8.270 nan 0.000 0.438 72 I N 0.619 121.201 120.570 0.019 0.000 2.361 72 I HA -0.276 3.892 4.170 -0.003 0.000 0.251 72 I C 2.045 178.169 176.117 0.012 0.000 1.133 72 I CA 1.238 62.551 61.300 0.022 0.000 1.413 72 I CB -0.182 37.840 38.000 0.036 0.000 1.073 72 I HN 0.192 nan 8.210 nan 0.000 0.424 73 L N -0.125 121.103 121.223 0.008 0.000 2.209 73 L HA -0.053 4.285 4.340 -0.003 0.000 0.207 73 L C 1.828 178.697 176.870 -0.002 0.000 1.094 73 L CA 0.807 55.649 54.840 0.003 0.000 0.790 73 L CB -0.262 41.799 42.059 0.004 0.000 0.932 73 L HN 0.165 nan 8.230 nan 0.000 0.447 74 E N 0.494 120.690 120.200 -0.005 0.000 2.494 74 E HA 0.134 4.482 4.350 -0.003 0.000 0.193 74 E C 0.515 177.112 176.600 -0.006 0.000 1.074 74 E CA -0.231 56.164 56.400 -0.008 0.000 0.867 74 E CB 0.268 29.959 29.700 -0.015 0.000 0.924 74 E HN 0.373 nan 8.360 nan 0.000 0.502 75 A N 1.215 124.033 122.820 -0.002 0.000 2.269 75 A HA 0.178 4.496 4.320 -0.003 0.000 0.319 75 A C -0.276 177.308 177.584 -0.001 0.000 1.110 75 A CA -0.696 51.341 52.037 -0.000 0.000 0.847 75 A CB 0.753 19.755 19.000 0.003 0.000 1.161 75 A HN -0.012 nan 8.150 nan 0.000 0.497 76 D N 0.918 121.318 120.400 -0.000 0.000 2.339 76 D HA 0.254 4.892 4.640 -0.003 0.000 0.256 76 D C -1.653 174.646 176.300 -0.002 0.000 1.214 76 D CA -1.688 52.311 54.000 -0.001 0.000 0.877 76 D CB 1.061 41.861 40.800 -0.001 0.000 1.111 76 D HN 0.070 nan 8.370 nan 0.000 0.478 77 P HA -0.170 nan 4.420 nan 0.000 0.217 77 P C 0.886 178.182 177.300 -0.007 0.000 1.151 77 P CA 1.523 64.619 63.100 -0.006 0.000 0.849 77 P CB 0.233 31.930 31.700 -0.005 0.000 0.787 78 K N -0.426 119.971 120.400 -0.005 0.000 2.280 78 K HA -0.103 4.215 4.320 -0.003 0.000 0.202 78 K C 1.429 178.025 176.600 -0.005 0.000 1.047 78 K CA 1.008 57.292 56.287 -0.006 0.000 0.942 78 K CB -0.172 32.326 32.500 -0.004 0.000 0.739 78 K HN 0.226 nan 8.250 nan 0.000 0.457 79 K N 0.522 120.920 120.400 -0.003 0.000 2.410 79 K HA 0.151 4.469 4.320 -0.003 0.000 0.200 79 K C 0.586 177.186 176.600 -0.001 0.000 1.023 79 K CA 0.104 56.390 56.287 -0.000 0.000 1.149 79 K CB 0.484 32.986 32.500 0.004 0.000 0.859 79 K HN 0.072 nan 8.250 nan 0.000 0.514 80 L N 1.150 122.368 121.223 -0.007 0.000 3.122 80 L HA 0.308 4.646 4.340 -0.003 0.000 0.274 80 L C -0.266 176.588 176.870 -0.027 0.000 1.222 80 L CA -0.127 54.706 54.840 -0.013 0.000 1.028 80 L CB 0.237 42.289 42.059 -0.012 0.000 1.386 80 L HN 0.023 nan 8.230 nan 0.000 0.578 81 L N -0.261 120.948 121.223 -0.024 0.000 2.332 81 L HA 0.448 4.786 4.340 -0.003 0.000 0.269 81 L C 0.092 176.943 176.870 -0.031 0.000 1.016 81 L CA -0.998 53.824 54.840 -0.031 0.000 0.809 81 L CB 1.161 43.206 42.059 -0.023 0.000 1.280 81 L HN 0.140 nan 8.230 nan 0.000 0.447 82 N N -0.401 118.277 118.700 -0.036 0.000 2.285 82 N HA 0.023 4.761 4.740 -0.003 0.000 0.262 82 N C 0.542 176.040 175.510 -0.021 0.000 1.299 82 N CA -0.441 52.590 53.050 -0.032 0.000 0.930 82 N CB 0.293 38.759 38.487 -0.035 0.000 1.157 82 N HN 0.458 nan 8.380 nan 0.000 0.532 83 E N -0.543 119.646 120.200 -0.017 0.000 2.038 83 E HA -0.208 4.140 4.350 -0.003 0.000 0.195 83 E C 1.817 178.410 176.600 -0.011 0.000 1.000 83 E CA 1.927 58.320 56.400 -0.012 0.000 0.803 83 E CB -0.847 28.847 29.700 -0.010 0.000 0.750 83 E HN 0.728 nan 8.360 nan 0.000 0.448 84 A N -0.004 122.809 122.820 -0.011 0.000 2.070 84 A HA 0.013 4.331 4.320 -0.003 0.000 0.220 84 A C 1.878 179.455 177.584 -0.011 0.000 1.159 84 A CA 1.677 53.708 52.037 -0.010 0.000 0.656 84 A CB -0.588 18.406 19.000 -0.009 0.000 0.800 84 A HN 0.376 nan 8.150 nan 0.000 0.453 85 G N -0.074 108.718 108.800 -0.014 0.000 2.153 85 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.252 85 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.252 85 G C 0.226 175.117 174.900 -0.015 0.000 0.994 85 G CA 1.138 46.230 45.100 -0.014 0.000 0.698 85 G HN 0.911 nan 8.290 nan 0.000 0.521 86 D N -0.987 119.404 120.400 -0.016 0.000 2.369 86 D HA 0.300 4.938 4.640 -0.003 0.000 0.211 86 D C 0.670 176.958 176.300 -0.020 0.000 1.077 86 D CA 0.049 54.040 54.000 -0.015 0.000 0.842 86 D CB 0.416 41.209 40.800 -0.011 0.000 0.947 86 D HN 0.284 nan 8.370 nan 0.000 0.509 87 N N -0.276 118.408 118.700 -0.028 0.000 2.823 87 N HA 0.276 5.014 4.740 -0.003 0.000 0.251 87 N C -1.549 173.929 175.510 -0.053 0.000 1.392 87 N CA -0.628 52.399 53.050 -0.038 0.000 0.864 87 N CB 1.456 39.919 38.487 -0.040 0.000 1.481 87 N HN -0.065 nan 8.380 nan 0.000 0.508 88 L N 0.795 121.975 121.223 -0.071 0.000 2.439 88 L HA 0.223 4.561 4.340 -0.003 0.000 0.269 88 L C 0.364 177.153 176.870 -0.135 0.000 1.179 88 L CA -0.157 54.628 54.840 -0.092 0.000 0.828 88 L CB 0.383 42.381 42.059 -0.102 0.000 1.106 88 L HN 0.470 nan 8.230 nan 0.000 0.467 89 D N 3.567 123.893 120.400 -0.124 0.000 2.412 89 D HA 0.215 4.853 4.640 -0.003 0.000 0.224 89 D C -1.830 174.347 176.300 -0.206 0.000 1.093 89 D CA -2.079 51.832 54.000 -0.150 0.000 0.850 89 D CB 1.884 42.636 40.800 -0.079 0.000 1.046 89 D HN 0.140 nan 8.370 nan 0.000 0.507 90 P HA -0.153 nan 4.420 nan 0.000 0.215 90 P C 0.822 178.035 177.300 -0.145 0.000 1.163 90 P CA 1.087 63.860 63.100 -0.545 0.000 0.894 90 P CB 0.374 31.196 31.700 -1.463 0.000 0.791 91 D N -0.659 119.699 120.400 -0.070 0.000 2.178 91 D HA -0.144 4.494 4.640 -0.003 0.000 0.201 91 D C 1.756 178.136 176.300 0.134 0.000 0.980 91 D CA 1.119 55.163 54.000 0.072 0.000 0.842 91 D CB -0.227 40.588 40.800 0.025 0.000 0.948 91 D HN 0.313 nan 8.370 nan 0.000 0.472 92 K N 0.481 120.913 120.400 0.054 0.000 2.103 92 K HA -0.042 4.276 4.320 -0.003 0.000 0.204 92 K C 2.249 178.899 176.600 0.084 0.000 1.052 92 K CA 0.405 56.730 56.287 0.063 0.000 0.945 92 K CB 0.120 32.630 32.500 0.016 0.000 0.722 92 K HN -0.017 nan 8.250 nan 0.000 0.443 93 V N 0.141 120.093 119.914 0.063 0.000 2.358 93 V HA -0.222 3.896 4.120 -0.003 0.000 0.246 93 V C 1.897 178.072 176.094 0.135 0.000 1.047 93 V CA 1.525 63.864 62.300 0.065 0.000 1.035 93 V CB -0.495 31.339 31.823 0.018 0.000 0.658 93 V HN 0.450 nan 8.190 nan 0.000 0.452 94 W N 1.022 122.332 121.300 0.017 0.000 2.333 94 W HA -0.235 4.423 4.660 -0.003 0.000 0.316 94 W C 2.536 179.095 176.519 0.066 0.000 1.215 94 W CA 2.460 59.842 57.345 0.061 0.000 1.278 94 W CB -0.386 29.124 29.460 0.084 0.000 1.154 94 W HN 0.188 nan 8.180 nan 0.000 0.486 95 A N 0.433 123.493 122.820 0.401 0.000 1.940 95 A HA -0.132 4.186 4.320 -0.003 0.000 0.219 95 A C 2.035 179.660 177.584 0.067 0.000 1.176 95 A CA 2.604 54.790 52.037 0.249 0.000 0.631 95 A CB -1.550 17.587 19.000 0.229 0.000 0.814 95 A HN 0.424 nan 8.150 nan 0.000 0.446 96 A N 0.549 123.406 122.820 0.062 0.000 1.908 96 A HA -0.164 4.154 4.320 -0.003 0.000 0.218 96 A C 2.268 179.855 177.584 0.005 0.000 1.181 96 A CA 2.065 54.119 52.037 0.028 0.000 0.627 96 A CB -0.678 18.341 19.000 0.032 0.000 0.818 96 A HN 0.855 nan 8.150 nan 0.000 0.445 97 M N -3.213 116.378 119.600 -0.015 0.000 2.595 97 M HA 0.236 4.715 4.480 -0.003 0.000 0.248 97 M C 1.088 177.417 176.300 0.049 0.000 1.119 97 M CA 0.973 56.302 55.300 0.048 0.000 1.079 97 M CB 0.022 32.690 32.600 0.112 0.000 1.472 97 M HN 0.111 nan 8.290 nan 0.000 0.501 98 M N 2.143 121.653 119.600 -0.149 0.000 2.428 98 M HA 0.377 4.855 4.480 -0.003 0.000 0.239 98 M C 0.596 176.867 176.300 -0.048 0.000 1.121 98 M CA -0.386 54.808 55.300 -0.176 0.000 1.019 98 M CB -0.605 31.655 32.600 -0.567 0.000 1.485 98 M HN 0.420 nan 8.290 nan 0.000 0.484 99 I N -0.339 120.220 120.570 -0.020 0.000 2.692 99 I HA 0.105 4.274 4.170 -0.003 0.000 0.284 99 I C 0.172 176.285 176.117 -0.007 0.000 1.159 99 I CA 0.011 61.309 61.300 -0.003 0.000 1.423 99 I CB 0.199 38.198 38.000 -0.002 0.000 1.380 99 I HN 0.290 nan 8.210 nan 0.000 0.580 100 N N 2.188 120.889 118.700 0.001 0.000 2.776 100 N HA -0.166 4.572 4.740 -0.003 0.000 0.250 100 N C -0.813 174.699 175.510 0.005 0.000 1.112 100 N CA 0.918 53.966 53.050 -0.004 0.000 0.733 100 N CB -1.010 37.464 38.487 -0.022 0.000 1.097 100 N HN 0.720 nan 8.380 nan 0.000 0.558 101 E N 0.965 121.182 120.200 0.027 0.000 2.113 101 E HA 0.264 4.612 4.350 -0.003 0.000 0.273 101 E C 0.352 176.986 176.600 0.055 0.000 0.924 101 E CA -0.346 56.090 56.400 0.059 0.000 0.764 101 E CB 1.305 31.067 29.700 0.104 0.000 1.104 101 E HN 0.143 nan 8.360 nan 0.000 0.406 102 K N 3.241 123.668 120.400 0.046 0.000 2.258 102 K HA 0.215 4.533 4.320 -0.003 0.000 0.264 102 K C -1.817 174.805 176.600 0.037 0.000 1.007 102 K CA -1.227 55.081 56.287 0.034 0.000 0.941 102 K CB 0.159 32.670 32.500 0.018 0.000 0.966 102 K HN 0.310 nan 8.250 nan 0.000 0.480 103 P HA 0.036 nan 4.420 nan 0.000 0.271 103 P C 0.273 177.519 177.300 -0.090 0.000 1.233 103 P CA 0.025 63.137 63.100 0.020 0.000 0.789 103 P CB 0.422 32.144 31.700 0.036 0.000 0.951 104 G N -0.201 108.443 108.800 -0.261 0.000 2.796 104 G HA2 0.180 4.138 3.960 -0.003 0.000 0.226 104 G HA3 0.180 4.138 3.960 -0.003 0.000 0.226 104 G C 0.430 175.008 174.900 -0.536 0.000 1.381 104 G CA 0.316 45.157 45.100 -0.432 0.000 0.867 104 G HN 1.254 nan 8.290 nan 0.000 0.552 105 G N -1.402 107.217 108.800 -0.303 0.000 2.338 105 G HA2 -0.104 3.854 3.960 -0.003 0.000 0.296 105 G HA3 -0.104 3.854 3.960 -0.003 0.000 0.296 105 G C 0.241 175.131 174.900 -0.017 0.000 1.040 105 G CA 1.043 46.075 45.100 -0.114 0.000 1.004 105 G HN 1.664 nan 8.290 nan 0.000 0.509 106 H N 0.252 119.448 119.070 0.210 0.000 3.014 106 H HA 0.539 5.093 4.556 -0.003 0.000 0.266 106 H C 0.887 176.363 175.328 0.246 0.000 1.455 106 H CA 0.537 56.770 56.048 0.309 0.000 1.402 106 H CB 0.553 30.563 29.762 0.412 0.000 1.626 106 H HN 0.847 nan 8.280 nan 0.000 0.520 107 G N 0.766 109.681 108.800 0.193 0.000 2.702 107 G HA2 0.316 4.274 3.960 -0.003 0.000 0.296 107 G HA3 0.316 4.274 3.960 -0.003 0.000 0.296 107 G C -0.240 174.619 174.900 -0.069 0.000 1.463 107 G CA -0.530 44.590 45.100 0.035 0.000 0.890 107 G HN 0.267 nan 8.290 nan 0.000 0.534 108 E N -0.838 119.248 120.200 -0.191 0.000 4.234 108 E HA -0.355 3.993 4.350 -0.003 0.000 0.187 108 E C 2.189 178.699 176.600 -0.150 0.000 1.237 108 E CA 2.952 59.270 56.400 -0.138 0.000 2.362 108 E CB -0.865 28.810 29.700 -0.040 0.000 1.813 108 E HN 0.825 nan 8.360 nan 0.000 0.402 109 R N 1.041 121.496 120.500 -0.075 0.000 2.189 109 R HA -0.008 4.330 4.340 -0.003 0.000 0.223 109 R C 1.993 178.048 176.300 -0.407 0.000 1.092 109 R CA 1.998 58.054 56.100 -0.074 0.000 0.989 109 R CB -0.438 29.979 30.300 0.194 0.000 0.876 109 R HN 0.366 nan 8.270 nan 0.000 0.457 110 S N 0.476 115.823 115.700 -0.589 0.000 2.423 110 S HA -0.033 4.435 4.470 -0.003 0.000 0.231 110 S C 1.945 176.134 174.600 -0.685 0.000 1.014 110 S CA 0.870 58.334 58.200 -1.226 0.000 0.965 110 S CB -0.114 62.392 63.200 -1.158 0.000 0.785 110 S HN 0.170 nan 8.310 nan 0.000 0.495 111 V N 2.027 121.651 119.914 -0.482 0.000 2.446 111 V HA 0.067 4.185 4.120 -0.003 0.000 0.244 111 V C 3.092 179.039 176.094 -0.245 0.000 1.039 111 V CA 1.270 63.372 62.300 -0.331 0.000 1.045 111 V CB -1.362 30.287 31.823 -0.289 0.000 0.681 111 V HN 0.625 nan 8.190 nan 0.000 0.459 112 A N 0.282 122.950 122.820 -0.255 0.000 1.845 112 A HA -0.164 4.154 4.320 -0.003 0.000 0.215 112 A C 2.384 179.792 177.584 -0.294 0.000 1.195 112 A CA 2.220 54.134 52.037 -0.204 0.000 0.616 112 A CB -0.830 18.093 19.000 -0.128 0.000 0.832 112 A HN 0.301 nan 8.150 nan 0.000 0.443 113 V N 0.080 119.676 119.914 -0.529 0.000 2.343 113 V HA -0.186 3.932 4.120 -0.003 0.000 0.247 113 V C 2.807 178.835 176.094 -0.110 0.000 1.051 113 V CA 1.965 64.009 62.300 -0.427 0.000 1.036 113 V CB -1.525 30.020 31.823 -0.463 0.000 0.654 113 V HN 0.639 nan 8.190 nan 0.000 0.451 114 G N -1.083 107.651 108.800 -0.109 0.000 2.418 114 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.217 114 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.217 114 G C 1.790 176.687 174.900 -0.006 0.000 1.158 114 G CA 1.573 46.676 45.100 0.004 0.000 0.771 114 G HN 0.455 nan 8.290 nan 0.000 0.545 115 T N 0.148 114.667 114.554 -0.058 0.000 2.904 115 T HA 0.053 4.401 4.350 -0.003 0.000 0.267 115 T C 2.437 177.150 174.700 0.022 0.000 1.059 115 T CA 0.809 62.884 62.100 -0.042 0.000 1.137 115 T CB -0.204 68.637 68.868 -0.044 0.000 0.879 115 T HN 0.260 nan 8.240 nan 0.000 0.467 116 I N 1.352 121.938 120.570 0.026 0.000 2.252 116 I HA -0.107 4.061 4.170 -0.003 0.000 0.245 116 I C 2.570 178.758 176.117 0.119 0.000 1.102 116 I CA 1.609 62.948 61.300 0.064 0.000 1.385 116 I CB -0.403 37.623 38.000 0.044 0.000 1.064 116 I HN 0.392 nan 8.210 nan 0.000 0.414 117 D N 1.193 121.692 120.400 0.164 0.000 2.149 117 D HA -0.272 4.366 4.640 -0.003 0.000 0.198 117 D C 2.249 178.763 176.300 0.356 0.000 0.990 117 D CA 1.472 55.659 54.000 0.311 0.000 0.839 117 D CB -0.005 41.049 40.800 0.423 0.000 0.948 117 D HN 0.304 nan 8.370 nan 0.000 0.460 118 M N 0.496 120.222 119.600 0.211 0.000 2.080 118 M HA -0.201 4.277 4.480 -0.003 0.000 0.260 118 M C 2.288 178.727 176.300 0.233 0.000 1.068 118 M CA 2.077 57.481 55.300 0.173 0.000 1.109 118 M CB -0.110 32.506 32.600 0.027 0.000 1.342 118 M HN 0.090 nan 8.290 nan 0.000 0.405 119 A N -0.500 122.437 122.820 0.194 0.000 1.902 119 A HA -0.116 4.202 4.320 -0.003 0.000 0.217 119 A C 2.036 179.700 177.584 0.134 0.000 1.181 119 A CA 1.828 53.970 52.037 0.174 0.000 0.623 119 A CB -1.133 17.941 19.000 0.124 0.000 0.818 119 A HN 0.436 nan 8.150 nan 0.000 0.443 120 V N -2.099 117.891 119.914 0.127 0.000 2.287 120 V HA -0.307 3.811 4.120 -0.003 0.000 0.248 120 V C 2.279 178.385 176.094 0.020 0.000 1.053 120 V CA 2.024 64.347 62.300 0.039 0.000 1.027 120 V CB -1.061 30.760 31.823 -0.003 0.000 0.646 120 V HN 0.802 nan 8.190 nan 0.000 0.447 121 W N 0.237 121.569 121.300 0.054 0.000 2.402 121 W HA -0.128 4.530 4.660 -0.004 0.000 0.286 121 W C 2.334 178.868 176.519 0.025 0.000 1.221 121 W CA 1.519 58.888 57.345 0.040 0.000 1.257 121 W CB -0.460 29.024 29.460 0.040 0.000 1.120 121 W HN 0.319 nan 8.180 nan 0.000 0.551 122 D N -0.129 120.422 120.400 0.251 0.000 2.117 122 D HA -0.189 4.449 4.640 -0.003 0.000 0.197 122 D C 2.195 178.553 176.300 0.097 0.000 0.987 122 D CA 2.098 56.192 54.000 0.158 0.000 0.829 122 D CB -0.435 40.480 40.800 0.192 0.000 0.961 122 D HN -0.007 nan 8.370 nan 0.000 0.460 123 A N -0.079 122.777 122.820 0.060 0.000 1.858 123 A HA -0.113 4.205 4.320 -0.003 0.000 0.216 123 A C 2.584 180.170 177.584 0.003 0.000 1.190 123 A CA 1.763 53.805 52.037 0.009 0.000 0.617 123 A CB -0.981 18.006 19.000 -0.022 0.000 0.827 123 A HN 0.192 nan 8.150 nan 0.000 0.443 124 V N 0.045 119.951 119.914 -0.014 0.000 2.282 124 V HA -0.322 3.796 4.120 -0.003 0.000 0.249 124 V C 3.064 179.164 176.094 0.010 0.000 1.057 124 V CA 2.231 64.507 62.300 -0.040 0.000 1.032 124 V CB -1.348 30.393 31.823 -0.136 0.000 0.645 124 V HN 0.635 nan 8.190 nan 0.000 0.447 125 A N -0.542 122.316 122.820 0.062 0.000 1.933 125 A HA -0.235 4.083 4.320 -0.003 0.000 0.218 125 A C 2.294 179.888 177.584 0.018 0.000 1.175 125 A CA 1.990 54.059 52.037 0.053 0.000 0.628 125 A CB -0.429 18.614 19.000 0.072 0.000 0.814 125 A HN 0.570 nan 8.150 nan 0.000 0.444 126 K N -0.451 119.962 120.400 0.023 0.000 2.057 126 K HA -0.010 4.308 4.320 -0.003 0.000 0.207 126 K C 1.734 178.337 176.600 0.005 0.000 1.049 126 K CA 1.468 57.764 56.287 0.015 0.000 0.931 126 K CB -0.339 32.177 32.500 0.026 0.000 0.714 126 K HN 0.516 nan 8.250 nan 0.000 0.440 127 I N 0.851 121.422 120.570 0.001 0.000 2.361 127 I HA -0.230 3.938 4.170 -0.003 0.000 0.251 127 I C 2.114 178.227 176.117 -0.006 0.000 1.133 127 I CA 0.879 62.175 61.300 -0.005 0.000 1.413 127 I CB -0.182 37.810 38.000 -0.015 0.000 1.073 127 I HN 0.138 nan 8.210 nan 0.000 0.424 128 A N 0.208 123.024 122.820 -0.006 0.000 2.251 128 A HA 0.311 4.630 4.320 -0.003 0.000 0.209 128 A C 1.821 179.398 177.584 -0.011 0.000 1.187 128 A CA 0.664 52.697 52.037 -0.007 0.000 0.823 128 A CB -0.492 18.506 19.000 -0.002 0.000 0.846 128 A HN 0.516 nan 8.150 nan 0.000 0.486 129 G N -0.306 108.487 108.800 -0.011 0.000 2.198 129 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.260 129 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.260 129 G C 0.053 174.932 174.900 -0.034 0.000 1.025 129 G CA 0.896 45.986 45.100 -0.017 0.000 0.769 129 G HN 0.627 nan 8.290 nan 0.000 0.507 130 K N -0.525 119.848 120.400 -0.046 0.000 2.400 130 K HA 0.549 4.867 4.320 -0.003 0.000 0.246 130 K C -3.035 173.486 176.600 -0.131 0.000 0.995 130 K CA -2.375 53.857 56.287 -0.093 0.000 0.840 130 K CB 2.430 34.875 32.500 -0.092 0.000 1.293 130 K HN -0.101 nan 8.250 nan 0.000 0.445 131 P HA 0.031 nan 4.420 nan 0.000 0.276 131 P C 0.436 177.543 177.300 -0.321 0.000 1.230 131 P CA -0.394 62.509 63.100 -0.328 0.000 0.776 131 P CB 0.589 31.891 31.700 -0.663 0.000 0.888 132 L N 5.109 126.264 121.223 -0.114 0.000 2.051 132 L HA -0.222 4.116 4.340 -0.003 0.000 0.214 132 L C 1.805 178.671 176.870 -0.007 0.000 1.076 132 L CA 2.151 56.987 54.840 -0.006 0.000 0.758 132 L CB -1.563 40.529 42.059 0.055 0.000 0.890 132 L HN 0.441 nan 8.230 nan 0.000 0.433 133 F N -1.303 118.640 119.950 -0.012 0.000 2.216 133 F HA -0.063 4.462 4.527 -0.003 0.000 0.300 133 F C 2.211 178.013 175.800 0.003 0.000 1.085 133 F CA 0.859 58.847 58.000 -0.021 0.000 1.326 133 F CB -0.897 38.087 39.000 -0.027 0.000 1.027 133 F HN -0.070 nan 8.300 nan 0.000 0.497 134 R N 0.890 121.057 120.500 -0.555 0.000 2.073 134 R HA -0.021 4.317 4.340 -0.003 0.000 0.229 134 R C 2.238 178.486 176.300 -0.087 0.000 1.120 134 R CA 1.158 57.080 56.100 -0.297 0.000 0.967 134 R CB -1.286 28.750 30.300 -0.441 0.000 0.862 134 R HN 0.404 nan 8.270 nan 0.000 0.436 135 L N 1.169 122.345 121.223 -0.078 0.000 2.083 135 L HA -0.086 4.252 4.340 -0.003 0.000 0.209 135 L C 2.133 179.068 176.870 0.109 0.000 1.083 135 L CA 1.459 56.317 54.840 0.031 0.000 0.752 135 L CB -0.528 41.570 42.059 0.066 0.000 0.899 135 L HN 0.094 nan 8.230 nan 0.000 0.433 136 L N -1.015 120.271 121.223 0.105 0.000 2.005 136 L HA -0.189 4.149 4.340 -0.003 0.000 0.207 136 L C 2.634 179.598 176.870 0.157 0.000 1.072 136 L CA 1.318 56.235 54.840 0.128 0.000 0.744 136 L CB -0.707 41.356 42.059 0.008 0.000 0.895 136 L HN 0.387 nan 8.230 nan 0.000 0.433 137 A N -0.349 122.535 122.820 0.106 0.000 1.883 137 A HA -0.275 4.043 4.320 -0.003 0.000 0.217 137 A C 2.085 179.751 177.584 0.136 0.000 1.186 137 A CA 1.940 54.043 52.037 0.111 0.000 0.624 137 A CB -0.570 18.495 19.000 0.109 0.000 0.822 137 A HN 0.475 nan 8.150 nan 0.000 0.444 138 E N -0.633 119.630 120.200 0.106 0.000 2.033 138 E HA -0.234 4.114 4.350 -0.003 0.000 0.199 138 E C 2.292 178.956 176.600 0.106 0.000 1.011 138 E CA 1.462 57.914 56.400 0.087 0.000 0.815 138 E CB -0.209 29.527 29.700 0.059 0.000 0.755 138 E HN 0.555 nan 8.360 nan 0.000 0.451 139 R N -0.328 120.257 120.500 0.143 0.000 2.159 139 R HA -0.145 4.193 4.340 -0.003 0.000 0.237 139 R C 1.634 177.961 176.300 0.046 0.000 1.131 139 R CA 1.203 57.373 56.100 0.116 0.000 0.982 139 R CB -0.203 30.208 30.300 0.185 0.000 0.868 139 R HN 0.278 nan 8.270 nan 0.000 0.453 140 H N -1.395 117.706 119.070 0.052 0.000 2.551 140 H HA 0.221 4.775 4.556 -0.003 0.000 0.271 140 H C 0.789 176.139 175.328 0.035 0.000 0.984 140 H CA 0.539 56.612 56.048 0.042 0.000 1.164 140 H CB 0.899 30.686 29.762 0.043 0.000 1.437 140 H HN 0.353 nan 8.280 nan 0.000 0.550 141 G N 1.012 109.886 108.800 0.122 0.000 2.272 141 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.280 141 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.280 141 G C 0.089 175.040 174.900 0.086 0.000 1.067 141 G CA 0.520 45.668 45.100 0.080 0.000 0.902 141 G HN 0.549 nan 8.290 nan 0.000 0.500 142 V N -4.794 115.181 119.914 0.100 0.000 3.160 142 V HA 0.936 5.054 4.120 -0.003 0.000 0.310 142 V C -0.498 175.641 176.094 0.076 0.000 1.181 142 V CA -1.970 60.379 62.300 0.083 0.000 1.047 142 V CB 2.152 34.027 31.823 0.087 0.000 1.068 142 V HN 0.112 nan 8.190 nan 0.000 0.441 143 K N 1.869 122.309 120.400 0.066 0.000 2.234 143 K HA 0.774 5.093 4.320 -0.003 0.000 0.277 143 K C 0.235 176.885 176.600 0.083 0.000 1.038 143 K CA 0.067 56.396 56.287 0.070 0.000 0.888 143 K CB 1.324 33.858 32.500 0.056 0.000 1.091 143 K HN 1.160 nan 8.250 nan 0.000 0.467 144 A N 3.126 126.017 122.820 0.117 0.000 2.366 144 A HA 0.174 4.492 4.320 -0.003 0.000 0.250 144 A C 0.177 177.833 177.584 0.120 0.000 1.099 144 A CA -0.079 52.053 52.037 0.158 0.000 0.794 144 A CB 0.109 19.301 19.000 0.320 0.000 1.056 144 A HN 0.715 nan 8.150 nan 0.000 0.499 145 N N 0.154 118.892 118.700 0.063 0.000 2.533 145 N HA 0.309 5.047 4.740 -0.003 0.000 0.289 145 N C -2.366 173.070 175.510 -0.123 0.000 1.103 145 N CA -1.773 51.279 53.050 0.002 0.000 0.877 145 N CB 2.062 40.555 38.487 0.011 0.000 1.419 145 N HN 0.231 nan 8.380 nan 0.000 0.517 146 P HA -0.039 nan 4.420 nan 0.000 0.233 146 P C 0.068 177.238 177.300 -0.218 0.000 1.167 146 P CA 0.325 63.210 63.100 -0.359 0.000 0.770 146 P CB 0.565 32.122 31.700 -0.238 0.000 0.837 147 R N 1.155 121.593 120.500 -0.103 0.000 2.248 147 R HA 0.344 4.682 4.340 -0.003 0.000 0.337 147 R C -1.106 175.219 176.300 0.041 0.000 1.085 147 R CA -0.116 55.964 56.100 -0.032 0.000 0.934 147 R CB 0.183 30.472 30.300 -0.018 0.000 1.034 147 R HN -0.131 nan 8.270 nan 0.000 0.465 148 V N 6.749 126.678 119.914 0.024 0.000 2.448 148 V HA 0.253 4.371 4.120 -0.003 0.000 0.295 148 V C -0.222 175.882 176.094 0.017 0.000 1.025 148 V CA -0.902 61.422 62.300 0.039 0.000 0.859 148 V CB 1.344 33.128 31.823 -0.064 0.000 0.988 148 V HN 0.635 nan 8.190 nan 0.000 0.431 149 F N 6.876 126.748 119.950 -0.130 0.000 2.484 149 F HA 0.575 5.100 4.527 -0.003 0.000 0.360 149 F C 0.032 175.705 175.800 -0.211 0.000 1.101 149 F CA 0.020 57.752 58.000 -0.446 0.000 1.251 149 F CB 0.908 39.730 39.000 -0.296 0.000 1.132 149 F HN 0.399 nan 8.300 nan 0.000 0.570 150 V N 4.501 123.736 119.914 -1.132 0.000 2.925 150 V HA 0.612 4.730 4.120 -0.003 0.000 0.311 150 V C -1.568 174.037 176.094 -0.815 0.000 1.104 150 V CA -1.029 60.804 62.300 -0.779 0.000 0.954 150 V CB 1.109 32.776 31.823 -0.260 0.000 1.022 150 V HN 0.909 nan 8.190 nan 0.000 0.427 151 Y N 1.774 121.701 120.300 -0.622 0.000 2.536 151 Y HA 0.965 5.513 4.550 -0.004 0.000 0.347 151 Y C -0.091 175.489 175.900 -0.534 0.000 1.000 151 Y CA -1.058 56.756 58.100 -0.478 0.000 1.051 151 Y CB 1.784 39.943 38.460 -0.503 0.000 1.259 151 Y HN 1.068 nan 8.280 nan 0.000 0.468 152 A N 2.330 124.704 122.820 -0.743 0.000 2.276 152 A HA 0.778 5.096 4.320 -0.003 0.000 0.300 152 A C -0.431 176.698 177.584 -0.759 0.000 1.235 152 A CA -0.185 51.120 52.037 -1.220 0.000 0.867 152 A CB -0.484 17.432 19.000 -1.807 0.000 1.137 152 A HN 1.293 nan 8.150 nan 0.000 0.527 153 A N 2.453 124.885 122.820 -0.647 0.000 2.288 153 A HA 0.834 5.152 4.320 -0.003 0.000 0.320 153 A C 0.577 178.130 177.584 -0.051 0.000 1.217 153 A CA 0.265 52.181 52.037 -0.201 0.000 0.840 153 A CB 0.753 19.738 19.000 -0.024 0.000 1.179 153 A HN 1.954 nan 8.150 nan 0.000 0.504 154 G N 0.483 109.270 108.800 -0.021 0.000 2.929 154 G HA2 0.546 4.504 3.960 -0.003 0.000 0.123 154 G HA3 0.546 4.504 3.960 -0.003 0.000 0.123 154 G C 0.664 175.548 174.900 -0.027 0.000 1.212 154 G CA 0.598 45.788 45.100 0.150 0.000 1.238 154 G HN 2.158 nan 8.290 nan 0.000 0.617 155 G N -0.469 108.369 108.800 0.065 0.000 2.305 155 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.287 155 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.287 155 G C 0.156 174.935 174.900 -0.202 0.000 1.036 155 G CA 0.839 45.897 45.100 -0.070 0.000 0.887 155 G HN 0.711 nan 8.290 nan 0.000 0.505 156 Y N -1.471 118.776 120.300 -0.088 0.000 2.299 156 Y HA 0.508 5.055 4.550 -0.004 0.000 0.335 156 Y C 1.038 176.891 175.900 -0.078 0.000 1.287 156 Y CA -0.368 57.690 58.100 -0.070 0.000 1.424 156 Y CB 0.517 38.976 38.460 -0.001 0.000 1.326 156 Y HN 0.224 nan 8.280 nan 0.000 0.567 157 Y N 0.927 121.403 120.300 0.293 0.000 2.336 157 Y HA 0.252 4.800 4.550 -0.002 0.000 0.335 157 Y C -0.638 175.427 175.900 0.276 0.000 1.046 157 Y CA -0.355 57.878 58.100 0.222 0.000 1.198 157 Y CB 0.282 38.845 38.460 0.172 0.000 1.182 157 Y HN 0.416 nan 8.280 nan 0.000 0.502 158 Y N 5.235 125.665 120.300 0.217 0.000 2.477 158 Y HA 0.453 5.002 4.550 -0.002 0.000 0.347 158 Y C -2.441 173.523 175.900 0.108 0.000 0.981 158 Y CA -3.074 55.104 58.100 0.130 0.000 1.033 158 Y CB 1.951 40.451 38.460 0.067 0.000 1.245 158 Y HN 0.422 nan 8.280 nan 0.000 0.455 159 P HA 0.135 nan 4.420 nan 0.000 0.262 159 P C 0.499 177.840 177.300 0.067 0.000 1.199 159 P CA 1.559 64.610 63.100 -0.081 0.000 0.763 159 P CB 0.552 32.129 31.700 -0.205 0.000 0.790 160 G N 2.407 111.264 108.800 0.094 0.000 2.159 160 G HA2 -0.267 3.692 3.960 -0.003 0.000 0.256 160 G HA3 -0.267 3.692 3.960 -0.003 0.000 0.256 160 G C 0.170 175.150 174.900 0.134 0.000 0.977 160 G CA 0.114 45.277 45.100 0.105 0.000 0.652 160 G HN 0.715 nan 8.290 nan 0.000 0.531 161 K N 0.827 121.335 120.400 0.179 0.000 2.276 161 K HA 0.556 4.875 4.320 -0.003 0.000 0.285 161 K C 0.989 177.651 176.600 0.104 0.000 1.062 161 K CA 0.235 56.611 56.287 0.148 0.000 0.918 161 K CB 0.251 32.870 32.500 0.198 0.000 1.055 161 K HN 0.292 nan 8.250 nan 0.000 0.477 162 G N 2.671 111.509 108.800 0.063 0.000 2.705 162 G HA2 0.222 4.180 3.960 -0.003 0.000 0.299 162 G HA3 0.222 4.180 3.960 -0.003 0.000 0.299 162 G C 0.818 175.735 174.900 0.028 0.000 1.315 162 G CA -0.772 44.358 45.100 0.050 0.000 1.045 162 G HN 0.632 nan 8.290 nan 0.000 0.517 163 L N 0.369 121.606 121.223 0.022 0.000 2.079 163 L HA -0.180 4.158 4.340 -0.003 0.000 0.210 163 L C 3.285 180.150 176.870 -0.008 0.000 1.081 163 L CA 1.892 56.735 54.840 0.006 0.000 0.752 163 L CB -0.648 41.415 42.059 0.007 0.000 0.896 163 L HN 0.678 nan 8.230 nan 0.000 0.433 164 S N 0.243 115.940 115.700 -0.005 0.000 2.359 164 S HA -0.290 4.178 4.470 -0.003 0.000 0.222 164 S C 1.947 176.529 174.600 -0.031 0.000 1.038 164 S CA 1.583 59.773 58.200 -0.016 0.000 1.051 164 S CB -0.632 62.562 63.200 -0.010 0.000 0.944 164 S HN 0.329 nan 8.310 nan 0.000 0.433 165 M N 1.032 120.615 119.600 -0.029 0.000 2.117 165 M HA 0.039 4.517 4.480 -0.003 0.000 0.262 165 M C 2.454 178.712 176.300 -0.069 0.000 1.065 165 M CA 1.325 56.594 55.300 -0.052 0.000 1.114 165 M CB -0.579 31.995 32.600 -0.044 0.000 1.361 165 M HN 0.317 nan 8.290 nan 0.000 0.408 166 L N 0.010 121.205 121.223 -0.047 0.000 1.990 166 L HA -0.301 4.037 4.340 -0.003 0.000 0.213 166 L C 2.807 179.636 176.870 -0.069 0.000 1.072 166 L CA 1.615 56.423 54.840 -0.054 0.000 0.755 166 L CB -0.359 41.676 42.059 -0.039 0.000 0.889 166 L HN 0.305 nan 8.230 nan 0.000 0.432 167 R N -0.516 119.950 120.500 -0.056 0.000 2.096 167 R HA -0.184 4.154 4.340 -0.003 0.000 0.240 167 R C 2.125 178.374 176.300 -0.085 0.000 1.139 167 R CA 1.561 57.626 56.100 -0.057 0.000 0.952 167 R CB -1.010 29.265 30.300 -0.042 0.000 0.854 167 R HN 0.553 nan 8.270 nan 0.000 0.436 168 G N 1.010 109.753 108.800 -0.095 0.000 2.446 168 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.217 168 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.217 168 G C 1.300 176.080 174.900 -0.200 0.000 1.168 168 G CA 0.958 45.984 45.100 -0.123 0.000 0.771 168 G HN 0.476 nan 8.290 nan 0.000 0.551 169 E N -0.382 119.676 120.200 -0.237 0.000 2.049 169 E HA -0.214 4.134 4.350 -0.003 0.000 0.198 169 E C 2.567 178.796 176.600 -0.619 0.000 1.007 169 E CA 1.457 57.605 56.400 -0.420 0.000 0.809 169 E CB -0.171 29.358 29.700 -0.285 0.000 0.749 169 E HN 0.278 nan 8.360 nan 0.000 0.450 170 M N 0.435 119.868 119.600 -0.278 0.000 2.086 170 M HA -0.140 4.339 4.480 -0.003 0.000 0.261 170 M C 2.440 178.678 176.300 -0.104 0.000 1.067 170 M CA 1.453 56.695 55.300 -0.097 0.000 1.116 170 M CB -1.228 31.372 32.600 -0.001 0.000 1.348 170 M HN 0.067 nan 8.290 nan 0.000 0.407 171 R N 0.779 121.211 120.500 -0.114 0.000 2.105 171 R HA -0.077 4.261 4.340 -0.003 0.000 0.239 171 R C 2.166 178.411 176.300 -0.092 0.000 1.135 171 R CA 2.050 58.108 56.100 -0.071 0.000 0.967 171 R CB -1.424 28.835 30.300 -0.067 0.000 0.861 171 R HN 0.429 nan 8.270 nan 0.000 0.442 172 G N -0.874 107.800 108.800 -0.210 0.000 2.440 172 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.218 172 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.218 172 G C 0.980 175.820 174.900 -0.101 0.000 1.154 172 G CA 1.047 46.019 45.100 -0.213 0.000 0.767 172 G HN 0.374 nan 8.290 nan 0.000 0.552 173 Y N 0.153 120.451 120.300 -0.004 0.000 2.163 173 Y HA 0.058 4.606 4.550 -0.003 0.000 0.288 173 Y C 2.726 178.716 175.900 0.150 0.000 1.136 173 Y CA 0.225 58.348 58.100 0.038 0.000 1.147 173 Y CB -0.926 37.467 38.460 -0.112 0.000 0.987 173 Y HN 0.044 nan 8.280 nan 0.000 0.509 174 L N 0.147 121.500 121.223 0.217 0.000 2.079 174 L HA -0.216 4.122 4.340 -0.003 0.000 0.210 174 L C 1.879 178.811 176.870 0.104 0.000 1.081 174 L CA 1.702 56.630 54.840 0.147 0.000 0.752 174 L CB -0.916 41.189 42.059 0.076 0.000 0.896 174 L HN 0.140 nan 8.230 nan 0.000 0.433 175 D N -0.492 119.953 120.400 0.074 0.000 2.221 175 D HA -0.159 4.480 4.640 -0.003 0.000 0.204 175 D C 2.066 178.400 176.300 0.058 0.000 0.982 175 D CA 0.964 54.990 54.000 0.043 0.000 0.857 175 D CB -0.076 40.733 40.800 0.016 0.000 0.934 175 D HN 0.288 nan 8.370 nan 0.000 0.475 176 R N -0.805 119.768 120.500 0.121 0.000 2.334 176 R HA 0.211 4.549 4.340 -0.003 0.000 0.220 176 R C 1.088 177.378 176.300 -0.016 0.000 0.917 176 R CA 0.466 56.629 56.100 0.105 0.000 1.073 176 R CB 0.507 30.948 30.300 0.235 0.000 1.056 176 R HN 0.173 nan 8.270 nan 0.000 0.506 177 G N -0.348 108.449 108.800 -0.005 0.000 2.176 177 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.232 177 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.232 177 G C -0.247 174.569 174.900 -0.141 0.000 0.986 177 G CA -0.484 44.556 45.100 -0.100 0.000 0.643 177 G HN 0.252 nan 8.290 nan 0.000 0.522 178 Y N 1.470 121.761 120.300 -0.014 0.000 2.425 178 Y HA 0.345 4.893 4.550 -0.003 0.000 0.331 178 Y C 1.634 177.510 175.900 -0.041 0.000 1.157 178 Y CA 0.668 58.734 58.100 -0.056 0.000 1.372 178 Y CB 0.599 39.018 38.460 -0.068 0.000 1.253 178 Y HN 0.375 nan 8.280 nan 0.000 0.536 179 N N -0.081 118.672 118.700 0.089 0.000 2.200 179 N HA 0.273 5.011 4.740 -0.003 0.000 0.224 179 N C -1.327 174.154 175.510 -0.049 0.000 1.179 179 N CA -0.010 53.062 53.050 0.037 0.000 0.877 179 N CB 0.681 39.197 38.487 0.049 0.000 1.072 179 N HN 0.242 nan 8.380 nan 0.000 0.519 180 V N 1.677 121.549 119.914 -0.071 0.000 2.610 180 V HA 0.295 4.413 4.120 -0.003 0.000 0.298 180 V C -0.529 175.440 176.094 -0.209 0.000 1.067 180 V CA -0.880 61.263 62.300 -0.262 0.000 0.894 180 V CB 1.721 33.278 31.823 -0.443 0.000 1.015 180 V HN 0.158 nan 8.190 nan 0.000 0.432 181 V N 1.903 121.686 119.914 -0.219 0.000 2.715 181 V HA 0.782 4.900 4.120 -0.003 0.000 0.310 181 V C -0.580 175.386 176.094 -0.212 0.000 1.054 181 V CA -0.981 61.205 62.300 -0.191 0.000 0.928 181 V CB 1.991 33.772 31.823 -0.071 0.000 1.007 181 V HN 0.832 nan 8.190 nan 0.000 0.437 182 K N 4.305 124.610 120.400 -0.159 0.000 2.345 182 K HA 0.786 5.104 4.320 -0.003 0.000 0.255 182 K C -0.653 175.893 176.600 -0.090 0.000 0.934 182 K CA -0.812 55.391 56.287 -0.141 0.000 0.801 182 K CB 1.906 34.380 32.500 -0.043 0.000 1.137 182 K HN 1.020 nan 8.250 nan 0.000 0.424 183 M N 1.402 120.947 119.600 -0.092 0.000 2.724 183 M HA 0.566 5.045 4.480 -0.003 0.000 0.310 183 M C -0.870 175.344 176.300 -0.144 0.000 1.217 183 M CA -1.072 54.152 55.300 -0.126 0.000 0.894 183 M CB 1.685 34.221 32.600 -0.108 0.000 1.719 183 M HN 0.131 nan 8.290 nan 0.000 0.479 184 K N 2.759 123.004 120.400 -0.258 0.000 2.205 184 K HA 0.654 4.972 4.320 -0.003 0.000 0.279 184 K C -0.503 176.036 176.600 -0.102 0.000 1.027 184 K CA -0.266 55.894 56.287 -0.211 0.000 0.932 184 K CB 1.240 33.546 32.500 -0.325 0.000 1.032 184 K HN 0.898 nan 8.250 nan 0.000 0.466 185 I N -3.700 116.929 120.570 0.099 0.000 3.145 185 I HA 0.673 4.841 4.170 -0.003 0.000 0.313 185 I C 0.731 177.033 176.117 0.309 0.000 1.122 185 I CA -0.679 60.778 61.300 0.261 0.000 0.987 185 I CB 2.204 40.357 38.000 0.256 0.000 1.236 185 I HN 0.620 nan 8.210 nan 0.000 0.453 186 G N 1.536 110.576 108.800 0.401 0.000 2.159 186 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.256 186 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.256 186 G C 0.722 175.771 174.900 0.247 0.000 0.977 186 G CA 0.295 45.610 45.100 0.359 0.000 0.652 186 G HN 1.426 nan 8.290 nan 0.000 0.531 187 G N -0.850 108.055 108.800 0.176 0.000 3.126 187 G HA2 0.758 4.717 3.960 -0.003 0.000 0.224 187 G HA3 0.758 4.717 3.960 -0.003 0.000 0.224 187 G C 0.420 174.995 174.900 -0.542 0.000 1.142 187 G CA 1.601 46.438 45.100 -0.438 0.000 0.759 187 G HN 1.730 nan 8.290 nan 0.000 0.550 188 A N -0.486 122.278 122.820 -0.093 0.000 2.568 188 A HA 0.838 5.156 4.320 -0.003 0.000 0.291 188 A C -3.033 174.634 177.584 0.138 0.000 1.159 188 A CA -1.197 50.842 52.037 0.003 0.000 0.679 188 A CB 0.471 19.528 19.000 0.095 0.000 1.285 188 A HN -0.012 nan 8.150 nan 0.000 0.428 189 P HA 0.169 nan 4.420 nan 0.000 0.268 189 P C 0.925 178.276 177.300 0.084 0.000 1.208 189 P CA -0.133 63.015 63.100 0.080 0.000 0.777 189 P CB 0.466 32.189 31.700 0.038 0.000 0.875 190 I N 1.557 122.114 120.570 -0.021 0.000 2.286 190 I HA -0.240 3.928 4.170 -0.003 0.000 0.248 190 I C 1.569 177.597 176.117 -0.149 0.000 1.115 190 I CA 1.647 62.794 61.300 -0.253 0.000 1.392 190 I CB 0.130 37.788 38.000 -0.569 0.000 1.065 190 I HN 0.323 nan 8.210 nan 0.000 0.418 191 E N 0.288 120.445 120.200 -0.072 0.000 2.216 191 E HA -0.232 4.117 4.350 -0.003 0.000 0.192 191 E C 1.836 178.441 176.600 0.009 0.000 0.988 191 E CA 0.775 57.156 56.400 -0.033 0.000 0.834 191 E CB -0.054 29.633 29.700 -0.022 0.000 0.772 191 E HN 0.625 nan 8.360 nan 0.000 0.479 192 E N 0.866 121.087 120.200 0.035 0.000 2.046 192 E HA -0.167 4.181 4.350 -0.003 0.000 0.190 192 E C 1.453 178.106 176.600 0.090 0.000 0.982 192 E CA 0.972 57.411 56.400 0.066 0.000 0.800 192 E CB 0.173 29.926 29.700 0.089 0.000 0.756 192 E HN 0.022 nan 8.360 nan 0.000 0.449 193 D N 0.254 120.730 120.400 0.128 0.000 2.123 193 D HA -0.196 4.442 4.640 -0.003 0.000 0.196 193 D C 1.982 178.320 176.300 0.064 0.000 0.992 193 D CA 0.804 54.904 54.000 0.166 0.000 0.833 193 D CB -0.235 40.749 40.800 0.308 0.000 0.954 193 D HN 0.159 nan 8.370 nan 0.000 0.455 194 R N 0.227 120.735 120.500 0.014 0.000 2.105 194 R HA -0.117 4.221 4.340 -0.003 0.000 0.239 194 R C 2.217 178.482 176.300 -0.058 0.000 1.135 194 R CA 0.996 57.076 56.100 -0.034 0.000 0.967 194 R CB -0.086 30.222 30.300 0.014 0.000 0.861 194 R HN 0.164 nan 8.270 nan 0.000 0.442 195 M N 0.089 119.684 119.600 -0.009 0.000 2.086 195 M HA -0.155 4.323 4.480 -0.003 0.000 0.261 195 M C 2.275 178.560 176.300 -0.026 0.000 1.067 195 M CA 1.688 56.984 55.300 -0.007 0.000 1.116 195 M CB -0.669 31.941 32.600 0.018 0.000 1.348 195 M HN 0.161 nan 8.290 nan 0.000 0.407 196 R N 0.461 120.957 120.500 -0.008 0.000 2.091 196 R HA -0.105 4.233 4.340 -0.003 0.000 0.238 196 R C 2.135 178.395 176.300 -0.067 0.000 1.136 196 R CA 1.360 57.448 56.100 -0.020 0.000 0.959 196 R CB -0.546 29.757 30.300 0.005 0.000 0.856 196 R HN 0.364 nan 8.270 nan 0.000 0.437 197 I N 0.622 121.125 120.570 -0.112 0.000 2.202 197 I HA -0.224 3.945 4.170 -0.003 0.000 0.242 197 I C 2.163 178.142 176.117 -0.229 0.000 1.091 197 I CA 1.335 62.519 61.300 -0.194 0.000 1.368 197 I CB -0.261 37.552 38.000 -0.311 0.000 1.058 197 I HN 0.188 nan 8.210 nan 0.000 0.410 198 E N 0.924 120.977 120.200 -0.245 0.000 2.118 198 E HA -0.252 4.096 4.350 -0.003 0.000 0.195 198 E C 2.316 178.876 176.600 -0.067 0.000 0.992 198 E CA 1.341 57.651 56.400 -0.150 0.000 0.804 198 E CB -0.177 29.487 29.700 -0.059 0.000 0.741 198 E HN 0.534 nan 8.360 nan 0.000 0.458 199 A N 0.833 123.620 122.820 -0.056 0.000 1.858 199 A HA -0.154 4.164 4.320 -0.003 0.000 0.216 199 A C 2.517 180.080 177.584 -0.036 0.000 1.190 199 A CA 1.339 53.356 52.037 -0.033 0.000 0.617 199 A CB -0.749 18.236 19.000 -0.025 0.000 0.827 199 A HN 0.121 nan 8.150 nan 0.000 0.443 200 V N -0.044 119.841 119.914 -0.049 0.000 2.332 200 V HA -0.235 3.883 4.120 -0.003 0.000 0.248 200 V C 2.521 178.595 176.094 -0.034 0.000 1.055 200 V CA 1.793 64.067 62.300 -0.042 0.000 1.038 200 V CB -0.860 30.932 31.823 -0.052 0.000 0.651 200 V HN 0.456 nan 8.190 nan 0.000 0.450 201 L N 0.123 121.319 121.223 -0.045 0.000 2.012 201 L HA -0.175 4.163 4.340 -0.003 0.000 0.210 201 L C 2.558 179.428 176.870 -0.000 0.000 1.073 201 L CA 2.172 57.002 54.840 -0.018 0.000 0.748 201 L CB -1.329 40.720 42.059 -0.016 0.000 0.891 201 L HN 0.472 nan 8.230 nan 0.000 0.431 202 E N -0.032 120.166 120.200 -0.003 0.000 2.070 202 E HA -0.279 4.069 4.350 -0.003 0.000 0.197 202 E C 2.115 178.716 176.600 0.001 0.000 1.004 202 E CA 1.673 58.076 56.400 0.005 0.000 0.805 202 E CB -0.113 29.588 29.700 0.002 0.000 0.744 202 E HN 0.402 nan 8.360 nan 0.000 0.451 203 E N 0.428 120.623 120.200 -0.008 0.000 2.051 203 E HA -0.144 4.205 4.350 -0.003 0.000 0.192 203 E C 2.121 178.719 176.600 -0.004 0.000 0.991 203 E CA 1.924 58.318 56.400 -0.010 0.000 0.799 203 E CB -0.481 29.208 29.700 -0.019 0.000 0.748 203 E HN 0.630 nan 8.360 nan 0.000 0.449 204 I N -3.310 117.259 120.570 -0.002 0.000 3.059 204 I HA 0.252 4.420 4.170 -0.003 0.000 0.270 204 I C 1.669 177.792 176.117 0.009 0.000 1.238 204 I CA 0.607 61.910 61.300 0.005 0.000 1.478 204 I CB -0.682 37.320 38.000 0.003 0.000 1.097 204 I HN 0.198 nan 8.210 nan 0.000 0.455 205 G N 2.943 111.750 108.800 0.012 0.000 2.690 205 G HA2 -0.407 3.551 3.960 -0.003 0.000 0.334 205 G HA3 -0.407 3.551 3.960 -0.003 0.000 0.334 205 G C 0.746 175.659 174.900 0.022 0.000 1.250 205 G CA 1.002 46.113 45.100 0.018 0.000 0.994 205 G HN 0.546 nan 8.290 nan 0.000 0.549 206 K N 0.941 121.354 120.400 0.021 0.000 2.399 206 K HA 0.220 4.539 4.320 -0.003 0.000 0.204 206 K C 0.597 177.209 176.600 0.021 0.000 1.023 206 K CA 0.262 56.563 56.287 0.024 0.000 1.127 206 K CB 0.550 33.064 32.500 0.024 0.000 0.856 206 K HN 0.371 nan 8.250 nan 0.000 0.514 207 D N 0.708 121.119 120.400 0.018 0.000 2.360 207 D HA 0.093 4.731 4.640 -0.003 0.000 0.210 207 D C 0.208 176.518 176.300 0.016 0.000 1.047 207 D CA 0.332 54.343 54.000 0.018 0.000 0.854 207 D CB 0.826 41.636 40.800 0.017 0.000 0.936 207 D HN 0.188 nan 8.370 nan 0.000 0.514 208 A N 0.084 122.909 122.820 0.008 0.000 2.601 208 A HA 0.527 4.846 4.320 -0.003 0.000 0.291 208 A C -1.374 176.191 177.584 -0.031 0.000 1.075 208 A CA -0.707 51.321 52.037 -0.015 0.000 0.671 208 A CB 1.580 20.576 19.000 -0.007 0.000 1.277 208 A HN -0.098 nan 8.150 nan 0.000 0.417 209 Q N -0.341 119.403 119.800 -0.092 0.000 2.301 209 Q HA 0.643 4.981 4.340 -0.003 0.000 0.267 209 Q C -1.393 174.527 176.000 -0.133 0.000 1.035 209 Q CA -0.863 54.892 55.803 -0.080 0.000 0.856 209 Q CB 2.604 31.297 28.738 -0.076 0.000 1.337 209 Q HN 0.653 nan 8.270 nan 0.000 0.450 210 L N 1.170 122.362 121.223 -0.052 0.000 2.325 210 L HA 0.798 5.137 4.340 -0.003 0.000 0.278 210 L C -1.487 175.330 176.870 -0.088 0.000 1.023 210 L CA -0.229 54.560 54.840 -0.085 0.000 0.811 210 L CB 1.643 43.676 42.059 -0.043 0.000 1.249 210 L HN 0.704 nan 8.230 nan 0.000 0.431 211 A N 4.602 127.288 122.820 -0.223 0.000 2.355 211 A HA 0.753 5.071 4.320 -0.003 0.000 0.317 211 A C -1.051 176.458 177.584 -0.125 0.000 1.094 211 A CA -0.331 51.510 52.037 -0.326 0.000 0.764 211 A CB 1.495 19.854 19.000 -1.068 0.000 1.230 211 A HN 1.019 nan 8.150 nan 0.000 0.448 212 V N -0.394 119.559 119.914 0.066 0.000 2.667 212 V HA 0.823 4.941 4.120 -0.003 0.000 0.308 212 V C -0.956 175.289 176.094 0.252 0.000 1.048 212 V CA -0.692 61.685 62.300 0.128 0.000 0.928 212 V CB 1.816 33.719 31.823 0.132 0.000 1.004 212 V HN 0.796 nan 8.190 nan 0.000 0.444 213 D N 2.782 123.283 120.400 0.168 0.000 2.620 213 D HA 0.670 5.308 4.640 -0.003 0.000 0.252 213 D C 0.373 176.701 176.300 0.047 0.000 1.207 213 D CA 0.032 54.126 54.000 0.157 0.000 0.884 213 D CB 2.075 42.970 40.800 0.159 0.000 1.262 213 D HN 0.844 nan 8.370 nan 0.000 0.552 214 A N 3.753 126.538 122.820 -0.057 0.000 2.251 214 A HA 0.100 4.418 4.320 -0.003 0.000 0.209 214 A C 0.934 178.348 177.584 -0.284 0.000 1.187 214 A CA -0.072 51.754 52.037 -0.351 0.000 0.823 214 A CB -0.374 18.081 19.000 -0.909 0.000 0.846 214 A HN 0.744 nan 8.150 nan 0.000 0.486 215 N N -1.000 117.637 118.700 -0.105 0.000 2.708 215 N HA -0.219 4.519 4.740 -0.003 0.000 0.249 215 N C 0.832 176.310 175.510 -0.053 0.000 1.097 215 N CA 1.204 54.235 53.050 -0.031 0.000 0.710 215 N CB -1.514 37.026 38.487 0.088 0.000 1.032 215 N HN 1.312 nan 8.380 nan 0.000 0.551 216 G N -0.102 108.612 108.800 -0.143 0.000 2.225 216 G HA2 -0.384 3.574 3.960 -0.003 0.000 0.267 216 G HA3 -0.384 3.574 3.960 -0.003 0.000 0.267 216 G C 0.872 175.810 174.900 0.064 0.000 1.024 216 G CA 1.088 46.132 45.100 -0.093 0.000 0.784 216 G HN 0.568 nan 8.290 nan 0.000 0.507 217 R N -0.797 119.668 120.500 -0.059 0.000 2.173 217 R HA 0.304 4.642 4.340 -0.003 0.000 0.208 217 R C 1.053 177.412 176.300 0.099 0.000 1.035 217 R CA 0.233 56.348 56.100 0.025 0.000 1.004 217 R CB -0.173 30.099 30.300 -0.047 0.000 0.917 217 R HN 0.265 nan 8.270 nan 0.000 0.462 218 F N 1.605 121.557 119.950 0.004 0.000 2.418 218 F HA 0.207 4.731 4.527 -0.004 0.000 0.341 218 F C 0.793 176.595 175.800 0.004 0.000 1.120 218 F CA -1.565 56.429 58.000 -0.010 0.000 1.232 218 F CB -0.147 38.840 39.000 -0.022 0.000 1.175 218 F HN 0.114 nan 8.300 nan 0.000 0.569 219 N N 1.072 119.900 118.700 0.213 0.000 2.448 219 N HA 0.270 5.008 4.740 -0.003 0.000 0.274 219 N C 0.732 176.305 175.510 0.104 0.000 1.239 219 N CA -0.705 52.413 53.050 0.113 0.000 0.982 219 N CB 0.096 38.623 38.487 0.067 0.000 1.199 219 N HN 0.442 nan 8.380 nan 0.000 0.576 220 L N -0.228 121.036 121.223 0.069 0.000 1.990 220 L HA -0.129 4.209 4.340 -0.003 0.000 0.213 220 L C 1.834 178.717 176.870 0.023 0.000 1.072 220 L CA 1.938 56.814 54.840 0.060 0.000 0.755 220 L CB -0.943 41.149 42.059 0.055 0.000 0.889 220 L HN 0.697 nan 8.230 nan 0.000 0.432 221 E N -1.338 118.861 120.200 -0.002 0.000 2.077 221 E HA -0.197 4.151 4.350 -0.003 0.000 0.193 221 E C 1.942 178.508 176.600 -0.057 0.000 0.989 221 E CA 1.770 58.143 56.400 -0.045 0.000 0.800 221 E CB -0.217 29.462 29.700 -0.035 0.000 0.746 221 E HN 0.567 nan 8.360 nan 0.000 0.452 222 T N 0.159 114.685 114.554 -0.047 0.000 2.746 222 T HA -0.120 4.228 4.350 -0.003 0.000 0.267 222 T C 1.903 176.510 174.700 -0.155 0.000 1.039 222 T CA 1.168 63.187 62.100 -0.137 0.000 1.142 222 T CB -0.544 68.192 68.868 -0.219 0.000 0.866 222 T HN 0.363 nan 8.240 nan 0.000 0.444 223 G N 1.310 110.121 108.800 0.018 0.000 2.440 223 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.218 223 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.218 223 G C 1.517 176.539 174.900 0.204 0.000 1.154 223 G CA 0.537 45.774 45.100 0.230 0.000 0.767 223 G HN 0.495 nan 8.290 nan 0.000 0.552 224 I N 1.145 121.735 120.570 0.034 0.000 2.286 224 I HA -0.095 4.073 4.170 -0.003 0.000 0.245 224 I C 3.282 179.362 176.117 -0.062 0.000 1.104 224 I CA 0.770 62.006 61.300 -0.106 0.000 1.397 224 I CB -0.228 37.499 38.000 -0.455 0.000 1.072 224 I HN 0.242 nan 8.210 nan 0.000 0.417 225 A N 0.438 123.223 122.820 -0.060 0.000 1.883 225 A HA -0.262 4.056 4.320 -0.003 0.000 0.217 225 A C 2.186 179.747 177.584 -0.038 0.000 1.186 225 A CA 1.645 53.639 52.037 -0.071 0.000 0.624 225 A CB -1.137 17.803 19.000 -0.100 0.000 0.822 225 A HN 0.403 nan 8.150 nan 0.000 0.444 226 Y N -0.176 120.057 120.300 -0.110 0.000 2.274 226 Y HA -0.091 4.457 4.550 -0.003 0.000 0.290 226 Y C 2.860 178.735 175.900 -0.041 0.000 1.145 226 Y CA 0.973 59.028 58.100 -0.073 0.000 1.203 226 Y CB -0.228 38.198 38.460 -0.058 0.000 0.984 226 Y HN 0.364 nan 8.280 nan 0.000 0.533 227 A N 0.242 123.192 122.820 0.217 0.000 1.877 227 A HA -0.225 4.093 4.320 -0.003 0.000 0.216 227 A C 2.132 179.890 177.584 0.290 0.000 1.186 227 A CA 1.874 54.084 52.037 0.288 0.000 0.620 227 A CB -0.486 18.782 19.000 0.447 0.000 0.822 227 A HN 0.389 nan 8.150 nan 0.000 0.443 228 K N -1.183 119.319 120.400 0.170 0.000 2.147 228 K HA -0.107 4.211 4.320 -0.003 0.000 0.205 228 K C 2.145 178.791 176.600 0.077 0.000 1.049 228 K CA 1.441 57.799 56.287 0.118 0.000 0.936 228 K CB -0.212 32.318 32.500 0.049 0.000 0.722 228 K HN 0.518 nan 8.250 nan 0.000 0.446 229 M N 0.561 120.192 119.600 0.052 0.000 2.160 229 M HA -0.075 4.403 4.480 -0.003 0.000 0.264 229 M C 1.729 178.138 176.300 0.181 0.000 1.073 229 M CA 1.438 56.772 55.300 0.056 0.000 1.142 229 M CB -0.200 32.374 32.600 -0.043 0.000 1.358 229 M HN 0.054 nan 8.290 nan 0.000 0.422 230 L N 1.337 122.678 121.223 0.196 0.000 2.083 230 L HA -0.137 4.201 4.340 -0.003 0.000 0.209 230 L C 2.639 179.730 176.870 0.368 0.000 1.083 230 L CA 1.781 56.801 54.840 0.300 0.000 0.752 230 L CB -1.211 40.882 42.059 0.057 0.000 0.899 230 L HN 0.454 nan 8.230 nan 0.000 0.433 231 R N -1.074 119.612 120.500 0.310 0.000 2.241 231 R HA -0.118 4.220 4.340 -0.003 0.000 0.224 231 R C 0.904 177.196 176.300 -0.012 0.000 1.101 231 R CA 1.313 57.481 56.100 0.113 0.000 0.995 231 R CB -0.585 29.749 30.300 0.056 0.000 0.870 231 R HN 0.287 nan 8.270 nan 0.000 0.463 232 D N -0.081 120.256 120.400 -0.106 0.000 2.355 232 D HA -0.001 4.637 4.640 -0.003 0.000 0.218 232 D C -0.378 175.656 176.300 -0.443 0.000 1.004 232 D CA 0.737 54.546 54.000 -0.318 0.000 0.880 232 D CB 0.082 40.597 40.800 -0.475 0.000 0.911 232 D HN 0.224 nan 8.370 nan 0.000 0.528 233 Y N 0.195 120.524 120.300 0.048 0.000 2.446 233 Y HA 0.308 4.856 4.550 -0.003 0.000 0.338 233 Y C -1.717 174.219 175.900 0.061 0.000 1.055 233 Y CA -2.693 55.438 58.100 0.052 0.000 1.101 233 Y CB 1.059 39.555 38.460 0.059 0.000 1.221 233 Y HN -0.221 nan 8.280 nan 0.000 0.460 234 P HA 0.073 nan 4.420 nan 0.000 0.226 234 P C -0.777 176.634 177.300 0.185 0.000 1.783 234 P CA 0.045 63.237 63.100 0.153 0.000 0.980 234 P CB -0.278 31.494 31.700 0.120 0.000 1.967 235 L N 0.575 121.932 121.223 0.222 0.000 2.452 235 L HA 0.130 4.469 4.340 -0.003 0.000 0.267 235 L C 1.788 178.828 176.870 0.283 0.000 1.188 235 L CA 0.016 55.000 54.840 0.240 0.000 0.821 235 L CB -0.806 41.426 42.059 0.287 0.000 1.102 235 L HN 0.055 nan 8.230 nan 0.000 0.470 236 F N 1.907 121.896 119.950 0.065 0.000 2.163 236 F HA 0.018 4.542 4.527 -0.003 0.000 0.297 236 F C 0.194 176.186 175.800 0.320 0.000 1.094 236 F CA 0.728 58.769 58.000 0.069 0.000 1.290 236 F CB 0.258 39.132 39.000 -0.210 0.000 1.017 236 F HN 0.555 nan 8.300 nan 0.000 0.483 237 W N -1.644 119.818 121.300 0.269 0.000 3.161 237 W HA 0.353 5.011 4.660 -0.004 0.000 0.314 237 W C -2.446 174.265 176.519 0.320 0.000 1.245 237 W CA -2.229 55.277 57.345 0.267 0.000 1.191 237 W CB -0.464 29.113 29.460 0.195 0.000 1.392 237 W HN -0.128 nan 8.180 nan 0.000 0.568 238 Y N 3.386 124.009 120.300 0.538 0.000 2.402 238 Y HA 0.509 5.057 4.550 -0.003 0.000 0.332 238 Y C -0.301 175.714 175.900 0.193 0.000 0.960 238 Y CA -1.981 56.260 58.100 0.234 0.000 1.228 238 Y CB 0.762 39.069 38.460 -0.255 0.000 1.120 238 Y HN 0.675 nan 8.280 nan 0.000 0.491 239 E N 4.145 124.579 120.200 0.391 0.000 2.231 239 E HA 0.185 4.533 4.350 -0.003 0.000 0.277 239 E C -0.473 176.074 176.600 -0.087 0.000 0.999 239 E CA -0.519 55.929 56.400 0.079 0.000 0.827 239 E CB 0.730 30.578 29.700 0.248 0.000 1.101 239 E HN 0.737 nan 8.360 nan 0.000 0.393 240 E N 2.540 122.641 120.200 -0.165 0.000 2.131 240 E HA -0.243 4.105 4.350 -0.003 0.000 0.166 240 E C 0.332 176.775 176.600 -0.260 0.000 1.514 240 E CA 0.123 56.411 56.400 -0.186 0.000 0.646 240 E CB -0.619 29.004 29.700 -0.129 0.000 1.051 240 E HN 0.495 nan 8.360 nan 0.000 0.315 241 V N 1.436 121.135 119.914 -0.358 0.000 2.233 241 V HA -0.143 3.975 4.120 -0.003 0.000 0.247 241 V C 1.549 177.527 176.094 -0.194 0.000 1.050 241 V CA 2.192 64.273 62.300 -0.366 0.000 1.010 241 V CB -0.493 31.079 31.823 -0.419 0.000 0.637 241 V HN 0.598 nan 8.190 nan 0.000 0.444 242 G N -1.381 107.354 108.800 -0.107 0.000 2.887 242 G HA2 0.332 4.290 3.960 -0.003 0.000 0.277 242 G HA3 0.332 4.290 3.960 -0.003 0.000 0.277 242 G C -1.129 173.738 174.900 -0.055 0.000 1.346 242 G CA -0.322 44.759 45.100 -0.031 0.000 1.058 242 G HN 0.225 nan 8.290 nan 0.000 0.535 243 D N -0.114 120.273 120.400 -0.022 0.000 2.571 243 D HA 0.001 4.639 4.640 -0.003 0.000 0.231 243 D C -1.109 175.114 176.300 -0.128 0.000 1.133 243 D CA -0.807 53.165 54.000 -0.047 0.000 0.862 243 D CB 1.584 42.365 40.800 -0.032 0.000 1.179 243 D HN -0.105 nan 8.370 nan 0.000 0.474 244 P HA -0.093 nan 4.420 nan 0.000 0.218 244 P C 1.094 178.226 177.300 -0.280 0.000 1.148 244 P CA 1.021 64.012 63.100 -0.181 0.000 0.822 244 P CB 0.172 31.759 31.700 -0.188 0.000 0.784 245 L N -1.810 119.200 121.223 -0.355 0.000 2.607 245 L HA 0.160 4.498 4.340 -0.003 0.000 0.228 245 L C 0.901 177.275 176.870 -0.825 0.000 1.123 245 L CA 0.099 54.542 54.840 -0.662 0.000 0.890 245 L CB -0.206 41.650 42.059 -0.338 0.000 1.103 245 L HN -0.153 nan 8.230 nan 0.000 0.468 246 D N -0.414 119.708 120.400 -0.463 0.000 2.619 246 D HA -0.004 4.634 4.640 -0.003 0.000 0.224 246 D C 0.971 177.160 176.300 -0.185 0.000 1.133 246 D CA -0.245 53.591 54.000 -0.272 0.000 1.017 246 D CB 0.278 41.009 40.800 -0.115 0.000 1.077 246 D HN 0.109 nan 8.370 nan 0.000 0.503 247 Y N 1.160 121.480 120.300 0.032 0.000 2.256 247 Y HA -0.188 4.360 4.550 -0.002 0.000 0.288 247 Y C 2.472 178.411 175.900 0.066 0.000 1.155 247 Y CA 1.074 59.211 58.100 0.061 0.000 1.203 247 Y CB -0.822 37.716 38.460 0.130 0.000 0.980 247 Y HN 0.401 nan 8.280 nan 0.000 0.530 248 A N 0.077 123.002 122.820 0.174 0.000 1.933 248 A HA -0.153 4.165 4.320 -0.003 0.000 0.218 248 A C 2.339 179.987 177.584 0.106 0.000 1.175 248 A CA 1.496 53.610 52.037 0.127 0.000 0.628 248 A CB -1.074 17.974 19.000 0.080 0.000 0.814 248 A HN 0.529 nan 8.150 nan 0.000 0.444 249 L N -0.881 120.387 121.223 0.076 0.000 1.994 249 L HA -0.254 4.084 4.340 -0.003 0.000 0.208 249 L C 2.737 179.660 176.870 0.089 0.000 1.071 249 L CA 2.436 57.321 54.840 0.075 0.000 0.745 249 L CB -0.360 41.724 42.059 0.043 0.000 0.892 249 L HN 0.494 nan 8.230 nan 0.000 0.431 250 Q N 0.224 120.069 119.800 0.076 0.000 2.112 250 Q HA -0.238 4.100 4.340 -0.003 0.000 0.206 250 Q C 2.026 178.090 176.000 0.106 0.000 0.987 250 Q CA 2.472 58.318 55.803 0.072 0.000 0.858 250 Q CB -0.468 28.318 28.738 0.081 0.000 0.905 250 Q HN 0.625 nan 8.270 nan 0.000 0.420 251 A N 0.144 123.041 122.820 0.128 0.000 1.902 251 A HA -0.011 4.307 4.320 -0.003 0.000 0.217 251 A C 2.285 179.943 177.584 0.123 0.000 1.181 251 A CA 1.842 53.953 52.037 0.124 0.000 0.623 251 A CB -1.159 17.919 19.000 0.131 0.000 0.818 251 A HN 0.540 nan 8.150 nan 0.000 0.443 252 A N -0.963 121.941 122.820 0.140 0.000 2.070 252 A HA 0.028 4.346 4.320 -0.003 0.000 0.220 252 A C 1.900 179.637 177.584 0.255 0.000 1.159 252 A CA 1.471 53.615 52.037 0.177 0.000 0.656 252 A CB -0.424 18.694 19.000 0.197 0.000 0.800 252 A HN 0.386 nan 8.150 nan 0.000 0.453 253 L N -0.629 120.740 121.223 0.243 0.000 2.201 253 L HA -0.053 4.285 4.340 -0.003 0.000 0.212 253 L C 2.850 179.899 176.870 0.298 0.000 1.105 253 L CA 1.465 56.500 54.840 0.325 0.000 0.775 253 L CB -0.990 41.196 42.059 0.211 0.000 0.913 253 L HN 0.404 nan 8.230 nan 0.000 0.440 254 A N -0.729 122.197 122.820 0.178 0.000 1.986 254 A HA -0.281 4.037 4.320 -0.003 0.000 0.220 254 A C 2.316 179.924 177.584 0.040 0.000 1.171 254 A CA 1.829 53.941 52.037 0.125 0.000 0.640 254 A CB -0.572 18.472 19.000 0.074 0.000 0.811 254 A HN 0.569 nan 8.150 nan 0.000 0.451 255 E N -1.564 118.582 120.200 -0.090 0.000 2.268 255 E HA -0.136 4.212 4.350 -0.003 0.000 0.195 255 E C 0.951 177.248 176.600 -0.504 0.000 0.995 255 E CA 1.093 57.263 56.400 -0.384 0.000 0.836 255 E CB -0.129 29.177 29.700 -0.656 0.000 0.763 255 E HN 0.666 nan 8.360 nan 0.000 0.491 256 F N -1.355 118.685 119.950 0.150 0.000 2.724 256 F HA 0.224 4.750 4.527 -0.003 0.000 0.306 256 F C -0.021 175.936 175.800 0.261 0.000 1.100 256 F CA -0.304 57.802 58.000 0.177 0.000 1.255 256 F CB 0.572 39.684 39.000 0.187 0.000 1.072 256 F HN -0.072 nan 8.300 nan 0.000 0.589 257 Y N 1.791 122.250 120.300 0.264 0.000 2.488 257 Y HA 0.404 4.953 4.550 -0.003 0.000 0.330 257 Y C -2.271 173.723 175.900 0.157 0.000 1.013 257 Y CA -2.953 55.292 58.100 0.242 0.000 1.304 257 Y CB 1.168 39.842 38.460 0.356 0.000 1.098 257 Y HN -0.145 nan 8.280 nan 0.000 0.498 258 P HA 0.016 nan 4.420 nan 0.000 0.219 258 P C 0.721 177.940 177.300 -0.134 0.000 1.150 258 P CA 0.944 63.986 63.100 -0.098 0.000 0.814 258 P CB 0.323 31.958 31.700 -0.109 0.000 0.787 259 G N 1.520 110.095 108.800 -0.373 0.000 2.594 259 G HA2 0.237 4.195 3.960 -0.003 0.000 0.243 259 G HA3 0.237 4.195 3.960 -0.003 0.000 0.243 259 G C -2.350 172.638 174.900 0.146 0.000 1.229 259 G CA -0.915 44.065 45.100 -0.199 0.000 0.843 259 G HN 0.043 nan 8.290 nan 0.000 0.578 260 P HA 0.023 nan 4.420 nan 0.000 0.265 260 P C -0.316 177.246 177.300 0.436 0.000 1.193 260 P CA 0.670 63.910 63.100 0.234 0.000 0.765 260 P CB 0.712 32.513 31.700 0.169 0.000 0.823 261 M N 1.567 121.335 119.600 0.281 0.000 2.716 261 M HA 0.731 5.209 4.480 -0.003 0.000 0.307 261 M C -0.310 176.004 176.300 0.022 0.000 1.223 261 M CA -0.851 54.567 55.300 0.197 0.000 0.871 261 M CB 2.733 35.398 32.600 0.110 0.000 1.739 261 M HN 0.359 nan 8.290 nan 0.000 0.475 262 A N 0.581 123.308 122.820 -0.155 0.000 2.587 262 A HA 0.924 5.242 4.320 -0.003 0.000 0.293 262 A C -0.877 176.540 177.584 -0.279 0.000 1.087 262 A CA -0.548 51.292 52.037 -0.328 0.000 0.692 262 A CB 2.304 20.767 19.000 -0.895 0.000 1.291 262 A HN 0.771 nan 8.150 nan 0.000 0.407 263 T N -1.445 112.940 114.554 -0.282 0.000 2.686 263 T HA 0.584 4.933 4.350 -0.003 0.000 0.308 263 T C 0.433 174.946 174.700 -0.311 0.000 1.667 263 T CA 0.945 62.903 62.100 -0.237 0.000 0.987 263 T CB 0.596 69.362 68.868 -0.170 0.000 1.652 263 T HN 2.634 nan 8.240 nan 0.000 0.496 264 G N 1.162 109.813 108.800 -0.248 0.000 2.336 264 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.194 264 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.194 264 G C 0.818 175.627 174.900 -0.152 0.000 0.999 264 G CA 1.248 46.182 45.100 -0.276 0.000 0.669 264 G HN 1.092 nan 8.290 nan 0.000 0.482 265 E N 0.535 120.638 120.200 -0.162 0.000 2.171 265 E HA -0.130 4.218 4.350 -0.003 0.000 0.197 265 E C 1.335 177.780 176.600 -0.257 0.000 0.997 265 E CA 1.342 57.650 56.400 -0.154 0.000 0.810 265 E CB -0.254 29.293 29.700 -0.255 0.000 0.738 265 E HN 0.425 nan 8.360 nan 0.000 0.467 266 N N 0.505 118.986 118.700 -0.365 0.000 2.251 266 N HA 0.188 4.926 4.740 -0.003 0.000 0.217 266 N C -0.592 174.246 175.510 -1.121 0.000 1.124 266 N CA 0.164 52.806 53.050 -0.682 0.000 0.843 266 N CB 0.615 38.905 38.487 -0.329 0.000 1.024 266 N HN 0.211 nan 8.380 nan 0.000 0.501 267 L N 0.643 121.406 121.223 -0.767 0.000 2.287 267 L HA 0.393 4.731 4.340 -0.003 0.000 0.287 267 L C -0.227 176.332 176.870 -0.519 0.000 1.022 267 L CA -0.544 54.008 54.840 -0.480 0.000 0.814 267 L CB 0.678 42.726 42.059 -0.018 0.000 1.217 267 L HN -0.077 nan 8.230 nan 0.000 0.420 268 F N 0.868 120.877 119.950 0.098 0.000 2.772 268 F HA 0.237 4.762 4.527 -0.004 0.000 0.302 268 F C 0.744 176.605 175.800 0.101 0.000 1.136 268 F CA -0.503 57.548 58.000 0.084 0.000 1.322 268 F CB 0.302 39.327 39.000 0.042 0.000 0.967 268 F HN 0.415 nan 8.300 nan 0.000 0.513 269 S N -2.545 113.207 115.700 0.086 0.000 2.565 269 S HA 0.265 4.733 4.470 -0.003 0.000 0.269 269 S C 0.321 174.792 174.600 -0.214 0.000 1.153 269 S CA -0.611 57.547 58.200 -0.070 0.000 0.835 269 S CB 0.875 63.848 63.200 -0.379 0.000 1.122 269 S HN 0.349 nan 8.310 nan 0.000 0.462 270 H N 0.488 119.423 119.070 -0.225 0.000 2.457 270 H HA 0.096 4.651 4.556 -0.003 0.000 0.294 270 H C 1.555 176.751 175.328 -0.221 0.000 1.064 270 H CA 1.762 57.639 56.048 -0.284 0.000 1.330 270 H CB -0.343 29.276 29.762 -0.237 0.000 1.395 270 H HN 0.562 nan 8.280 nan 0.000 0.541 271 Q N 0.701 120.083 119.800 -0.696 0.000 2.079 271 Q HA -0.107 4.231 4.340 -0.003 0.000 0.200 271 Q C 1.728 177.619 176.000 -0.182 0.000 0.974 271 Q CA 1.642 57.213 55.803 -0.387 0.000 0.840 271 Q CB 0.051 28.630 28.738 -0.265 0.000 0.898 271 Q HN 0.575 nan 8.270 nan 0.000 0.430 272 D N -0.201 120.124 120.400 -0.125 0.000 2.144 272 D HA -0.074 4.564 4.640 -0.003 0.000 0.200 272 D C 1.689 177.910 176.300 -0.133 0.000 0.978 272 D CA 1.232 55.212 54.000 -0.032 0.000 0.833 272 D CB -0.052 40.769 40.800 0.035 0.000 0.961 272 D HN 0.275 nan 8.370 nan 0.000 0.470 273 A N 1.138 123.770 122.820 -0.313 0.000 1.930 273 A HA -0.183 4.135 4.320 -0.003 0.000 0.217 273 A C 2.185 179.545 177.584 -0.374 0.000 1.175 273 A CA 1.397 53.153 52.037 -0.468 0.000 0.627 273 A CB -0.478 17.896 19.000 -1.043 0.000 0.815 273 A HN 0.112 nan 8.150 nan 0.000 0.443 274 R N -0.233 120.063 120.500 -0.340 0.000 2.096 274 R HA -0.152 4.186 4.340 -0.003 0.000 0.235 274 R C 1.667 177.681 176.300 -0.477 0.000 1.127 274 R CA 1.707 57.583 56.100 -0.374 0.000 0.968 274 R CB -0.278 29.906 30.300 -0.193 0.000 0.861 274 R HN 0.500 nan 8.270 nan 0.000 0.440 275 N N 0.814 119.282 118.700 -0.387 0.000 2.188 275 N HA -0.167 4.571 4.740 -0.003 0.000 0.184 275 N C 1.648 176.606 175.510 -0.921 0.000 1.018 275 N CA 0.900 53.642 53.050 -0.512 0.000 0.858 275 N CB -0.259 38.084 38.487 -0.239 0.000 0.989 275 N HN 0.198 nan 8.380 nan 0.000 0.426 276 L N 1.154 121.926 121.223 -0.752 0.000 2.046 276 L HA -0.008 4.330 4.340 -0.003 0.000 0.208 276 L C 1.902 178.503 176.870 -0.447 0.000 1.077 276 L CA 1.355 55.861 54.840 -0.557 0.000 0.747 276 L CB -0.547 41.444 42.059 -0.113 0.000 0.896 276 L HN 0.093 nan 8.230 nan 0.000 0.432 277 L N -1.089 119.819 121.223 -0.525 0.000 2.201 277 L HA -0.119 4.219 4.340 -0.003 0.000 0.212 277 L C 2.684 179.259 176.870 -0.491 0.000 1.105 277 L CA 0.905 55.427 54.840 -0.531 0.000 0.775 277 L CB -0.460 41.137 42.059 -0.769 0.000 0.913 277 L HN 0.262 nan 8.230 nan 0.000 0.440 278 R N -1.035 119.039 120.500 -0.710 0.000 2.075 278 R HA -0.070 4.268 4.340 -0.003 0.000 0.226 278 R C 1.553 177.416 176.300 -0.729 0.000 1.114 278 R CA 1.260 56.878 56.100 -0.803 0.000 0.972 278 R CB 0.064 29.568 30.300 -1.326 0.000 0.869 278 R HN 0.296 nan 8.270 nan 0.000 0.437 279 Y N -2.332 117.840 120.300 -0.213 0.000 2.426 279 Y HA 0.335 4.884 4.550 -0.003 0.000 0.249 279 Y C 1.981 177.882 175.900 0.002 0.000 1.103 279 Y CA -0.160 57.886 58.100 -0.091 0.000 1.256 279 Y CB -0.166 38.251 38.460 -0.072 0.000 1.208 279 Y HN 0.024 nan 8.280 nan 0.000 0.519 280 G N 0.193 109.029 108.800 0.058 0.000 2.559 280 G HA2 0.130 4.088 3.960 -0.003 0.000 0.216 280 G HA3 0.130 4.088 3.960 -0.003 0.000 0.216 280 G C 1.657 176.632 174.900 0.125 0.000 1.126 280 G CA 0.527 45.716 45.100 0.148 0.000 0.778 280 G HN 0.576 nan 8.290 nan 0.000 0.543 281 G N -0.131 108.732 108.800 0.104 0.000 2.283 281 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.280 281 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.280 281 G C 0.440 175.411 174.900 0.119 0.000 1.029 281 G CA 0.623 45.786 45.100 0.106 0.000 0.840 281 G HN 0.470 nan 8.290 nan 0.000 0.505 282 M N -1.076 118.624 119.600 0.166 0.000 2.228 282 M HA 0.457 4.935 4.480 -0.003 0.000 0.326 282 M C 0.805 177.219 176.300 0.189 0.000 1.122 282 M CA -0.233 55.194 55.300 0.211 0.000 1.161 282 M CB 0.662 33.436 32.600 0.290 0.000 1.437 282 M HN 0.044 nan 8.290 nan 0.000 0.465 283 R N 2.487 123.025 120.500 0.063 0.000 2.205 283 R HA 0.224 4.562 4.340 -0.003 0.000 0.342 283 R C -1.754 174.298 176.300 -0.414 0.000 1.058 283 R CA -1.665 54.357 56.100 -0.130 0.000 0.904 283 R CB -0.172 30.063 30.300 -0.109 0.000 1.089 283 R HN 0.364 nan 8.270 nan 0.000 0.471 284 P HA -0.176 nan 4.420 nan 0.000 0.225 284 P C -0.066 176.717 177.300 -0.862 0.000 1.148 284 P CA 1.074 63.210 63.100 -1.606 0.000 0.779 284 P CB 0.407 31.043 31.700 -1.773 0.000 0.780 285 D N 0.224 120.302 120.400 -0.537 0.000 2.348 285 D HA -0.107 4.531 4.640 -0.003 0.000 0.211 285 D C 1.631 177.705 176.300 -0.377 0.000 0.998 285 D CA 0.587 54.356 54.000 -0.384 0.000 0.873 285 D CB -0.359 40.280 40.800 -0.269 0.000 0.925 285 D HN 0.361 nan 8.370 nan 0.000 0.524 286 R N -1.240 119.014 120.500 -0.411 0.000 2.580 286 R HA 0.220 4.558 4.340 -0.003 0.000 0.285 286 R C -0.434 175.523 176.300 -0.572 0.000 0.947 286 R CA -0.497 55.339 56.100 -0.440 0.000 1.102 286 R CB 0.098 30.249 30.300 -0.248 0.000 1.696 286 R HN -0.146 nan 8.270 nan 0.000 0.506 287 D N 0.803 120.952 120.400 -0.419 0.000 2.423 287 D HA 0.228 4.867 4.640 -0.003 0.000 0.255 287 D C -0.773 175.242 176.300 -0.475 0.000 1.174 287 D CA 0.191 54.006 54.000 -0.307 0.000 1.008 287 D CB 0.634 41.444 40.800 0.017 0.000 1.101 287 D HN 0.048 nan 8.370 nan 0.000 0.516 288 W N -0.054 121.178 121.300 -0.114 0.000 2.785 288 W HA 0.484 5.141 4.660 -0.004 0.000 0.333 288 W C -0.637 175.688 176.519 -0.324 0.000 1.062 288 W CA -0.737 56.483 57.345 -0.207 0.000 1.233 288 W CB 0.897 30.087 29.460 -0.451 0.000 1.413 288 W HN -0.082 nan 8.180 nan 0.000 0.489 289 L N 2.879 124.042 121.223 -0.100 0.000 2.272 289 L HA 0.366 4.704 4.340 -0.003 0.000 0.289 289 L C 0.502 177.090 176.870 -0.469 0.000 1.032 289 L CA -0.597 53.929 54.840 -0.525 0.000 0.810 289 L CB 1.196 42.859 42.059 -0.659 0.000 1.205 289 L HN 0.549 nan 8.230 nan 0.000 0.422 290 Q N 2.758 122.218 119.800 -0.566 0.000 2.225 290 Q HA 0.259 4.597 4.340 -0.003 0.000 0.259 290 Q C -0.809 175.135 176.000 -0.093 0.000 0.872 290 Q CA -0.449 55.214 55.803 -0.233 0.000 1.042 290 Q CB 0.231 28.892 28.738 -0.128 0.000 1.142 290 Q HN 0.424 nan 8.270 nan 0.000 0.463 291 F N 1.457 121.473 119.950 0.110 0.000 2.602 291 F HA -0.008 4.517 4.527 -0.004 0.000 0.367 291 F C 0.856 176.835 175.800 0.298 0.000 1.126 291 F CA -0.411 57.686 58.000 0.162 0.000 1.321 291 F CB 0.201 39.285 39.000 0.140 0.000 1.094 291 F HN -0.016 nan 8.300 nan 0.000 0.594 292 D N 2.278 122.970 120.400 0.488 0.000 2.453 292 D HA 0.175 4.813 4.640 -0.003 0.000 0.238 292 D C 0.821 177.351 176.300 0.383 0.000 1.088 292 D CA -0.724 53.525 54.000 0.415 0.000 0.854 292 D CB 1.024 42.116 40.800 0.487 0.000 1.076 292 D HN 0.652 nan 8.370 nan 0.000 0.533 293 C N 3.231 122.692 119.300 0.268 0.000 2.411 293 C HA 0.022 4.480 4.460 -0.003 0.000 0.279 293 C C 2.439 177.519 174.990 0.151 0.000 1.288 293 C CA 0.868 60.013 59.018 0.212 0.000 1.764 293 C CB -1.331 26.401 27.740 -0.012 0.000 1.974 293 C HN 0.602 nan 8.230 nan 0.000 0.498 294 A N 0.899 123.794 122.820 0.125 0.000 2.019 294 A HA 0.138 4.456 4.320 -0.003 0.000 0.219 294 A C 2.146 179.722 177.584 -0.012 0.000 1.164 294 A CA 1.660 53.676 52.037 -0.034 0.000 0.644 294 A CB -0.510 18.350 19.000 -0.235 0.000 0.805 294 A HN 0.757 nan 8.150 nan 0.000 0.449 295 L N -1.096 120.172 121.223 0.074 0.000 2.693 295 L HA 0.175 4.513 4.340 -0.003 0.000 0.235 295 L C 0.260 177.080 176.870 -0.084 0.000 1.127 295 L CA 0.062 54.852 54.840 -0.084 0.000 0.914 295 L CB 0.528 42.568 42.059 -0.032 0.000 1.193 295 L HN 0.126 nan 8.230 nan 0.000 0.502 296 S N -0.668 115.104 115.700 0.121 0.000 2.256 296 S HA 0.284 4.752 4.470 -0.003 0.000 0.210 296 S C -0.411 174.358 174.600 0.282 0.000 1.329 296 S CA -0.487 57.835 58.200 0.203 0.000 1.267 296 S CB -0.080 63.341 63.200 0.368 0.000 1.086 296 S HN 0.345 nan 8.310 nan 0.000 0.468 297 Y N 0.321 120.719 120.300 0.164 0.000 4.409 297 Y HA -0.261 4.287 4.550 -0.003 0.000 0.228 297 Y C 1.182 177.319 175.900 0.396 0.000 1.108 297 Y CA 0.960 59.233 58.100 0.287 0.000 1.955 297 Y CB -2.121 36.606 38.460 0.446 0.000 1.615 297 Y HN 0.856 nan 8.280 nan 0.000 0.665 298 G N -0.505 108.490 108.800 0.326 0.000 2.741 298 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.222 298 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.222 298 G C 0.311 175.329 174.900 0.196 0.000 1.364 298 G CA -0.237 45.020 45.100 0.262 0.000 0.866 298 G HN 0.782 nan 8.290 nan 0.000 0.555 299 L N 0.018 121.277 121.223 0.060 0.000 2.131 299 L HA 0.028 4.366 4.340 -0.003 0.000 0.210 299 L C 3.013 179.875 176.870 -0.013 0.000 1.092 299 L CA 2.980 57.746 54.840 -0.123 0.000 0.759 299 L CB -0.927 40.712 42.059 -0.699 0.000 0.903 299 L HN 0.762 nan 8.230 nan 0.000 0.435 300 C N -0.338 119.031 119.300 0.115 0.000 2.413 300 C HA -0.130 4.328 4.460 -0.003 0.000 0.277 300 C C 2.705 177.490 174.990 -0.342 0.000 1.265 300 C CA 1.083 60.043 59.018 -0.097 0.000 1.752 300 C CB -0.813 26.667 27.740 -0.433 0.000 1.998 300 C HN 0.677 nan 8.230 nan 0.000 0.489 301 E N -0.419 119.634 120.200 -0.245 0.000 2.122 301 E HA -0.131 4.217 4.350 -0.003 0.000 0.190 301 E C 1.864 178.441 176.600 -0.038 0.000 0.977 301 E CA 0.926 57.230 56.400 -0.161 0.000 0.820 301 E CB -0.580 29.204 29.700 0.140 0.000 0.770 301 E HN 0.664 nan 8.360 nan 0.000 0.462 302 Y N 1.408 121.674 120.300 -0.057 0.000 2.207 302 Y HA -0.245 4.303 4.550 -0.004 0.000 0.287 302 Y C 2.029 177.885 175.900 -0.073 0.000 1.156 302 Y CA 2.211 60.285 58.100 -0.043 0.000 1.182 302 Y CB 0.008 38.454 38.460 -0.023 0.000 0.979 302 Y HN 0.160 nan 8.280 nan 0.000 0.521 303 Q N -0.601 119.213 119.800 0.023 0.000 2.170 303 Q HA -0.204 4.134 4.340 -0.003 0.000 0.203 303 Q C 2.289 178.219 176.000 -0.117 0.000 0.976 303 Q CA 1.473 57.271 55.803 -0.008 0.000 0.858 303 Q CB -0.166 28.598 28.738 0.044 0.000 0.907 303 Q HN 0.498 nan 8.270 nan 0.000 0.433 304 R N -0.349 120.027 120.500 -0.207 0.000 2.090 304 R HA -0.051 4.287 4.340 -0.003 0.000 0.228 304 R C 2.288 178.422 176.300 -0.277 0.000 1.110 304 R CA 1.459 57.371 56.100 -0.313 0.000 0.973 304 R CB -0.151 29.821 30.300 -0.547 0.000 0.869 304 R HN 0.178 nan 8.270 nan 0.000 0.440 305 T N 1.609 115.997 114.554 -0.277 0.000 2.746 305 T HA -0.076 4.272 4.350 -0.003 0.000 0.267 305 T C 1.821 176.337 174.700 -0.307 0.000 1.039 305 T CA 0.941 62.837 62.100 -0.341 0.000 1.142 305 T CB -0.091 68.443 68.868 -0.557 0.000 0.866 305 T HN 0.131 nan 8.240 nan 0.000 0.444 306 L N 0.677 121.719 121.223 -0.302 0.000 2.131 306 L HA -0.100 4.238 4.340 -0.003 0.000 0.210 306 L C 2.775 179.599 176.870 -0.076 0.000 1.092 306 L CA 1.138 55.879 54.840 -0.165 0.000 0.759 306 L CB -0.386 41.617 42.059 -0.094 0.000 0.903 306 L HN 0.199 nan 8.230 nan 0.000 0.435 307 E N 0.014 120.160 120.200 -0.089 0.000 2.106 307 E HA -0.152 4.196 4.350 -0.003 0.000 0.192 307 E C 2.109 178.687 176.600 -0.037 0.000 0.984 307 E CA 1.009 57.374 56.400 -0.057 0.000 0.806 307 E CB -0.119 29.526 29.700 -0.091 0.000 0.750 307 E HN 0.187 nan 8.360 nan 0.000 0.458 308 V N 0.821 120.700 119.914 -0.059 0.000 2.343 308 V HA -0.249 3.869 4.120 -0.003 0.000 0.247 308 V C 2.399 178.539 176.094 0.076 0.000 1.051 308 V CA 1.470 63.777 62.300 0.011 0.000 1.036 308 V CB -0.474 31.312 31.823 -0.061 0.000 0.654 308 V HN 0.337 nan 8.190 nan 0.000 0.451 309 L N -0.387 120.838 121.223 0.004 0.000 2.042 309 L HA -0.188 4.150 4.340 -0.003 0.000 0.210 309 L C 2.699 179.671 176.870 0.170 0.000 1.076 309 L CA 1.635 56.523 54.840 0.080 0.000 0.749 309 L CB -0.892 41.216 42.059 0.082 0.000 0.893 309 L HN 0.311 nan 8.230 nan 0.000 0.432 310 K N 0.286 120.742 120.400 0.093 0.000 2.057 310 K HA -0.135 4.183 4.320 -0.003 0.000 0.207 310 K C 1.957 178.586 176.600 0.048 0.000 1.049 310 K CA 1.728 58.058 56.287 0.071 0.000 0.931 310 K CB -0.361 32.160 32.500 0.035 0.000 0.714 310 K HN 0.247 nan 8.250 nan 0.000 0.440 311 T N 0.238 114.806 114.554 0.023 0.000 2.929 311 T HA -0.093 4.255 4.350 -0.003 0.000 0.271 311 T C 1.113 175.676 174.700 -0.228 0.000 1.085 311 T CA 0.960 63.006 62.100 -0.091 0.000 1.125 311 T CB -0.144 68.659 68.868 -0.108 0.000 0.874 311 T HN 0.321 nan 8.240 nan 0.000 0.494 312 H N -0.685 118.423 119.070 0.064 0.000 2.592 312 H HA 0.356 4.910 4.556 -0.003 0.000 0.279 312 H C 1.714 177.165 175.328 0.206 0.000 1.089 312 H CA 0.354 56.477 56.048 0.125 0.000 1.150 312 H CB 0.548 30.386 29.762 0.126 0.000 1.575 312 H HN 0.463 nan 8.280 nan 0.000 0.547 313 G N 0.981 109.897 108.800 0.194 0.000 2.143 313 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.248 313 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.248 313 G C -0.465 174.481 174.900 0.077 0.000 0.991 313 G CA -0.030 45.128 45.100 0.095 0.000 0.689 313 G HN 0.249 nan 8.290 nan 0.000 0.522 314 W N 0.554 121.859 121.300 0.008 0.000 2.438 314 W HA 0.695 5.353 4.660 -0.003 0.000 0.324 314 W C 0.761 177.275 176.519 -0.008 0.000 1.119 314 W CA -0.189 57.151 57.345 -0.009 0.000 1.221 314 W CB 1.548 31.008 29.460 -0.000 0.000 1.253 314 W HN 0.234 nan 8.180 nan 0.000 0.555 315 S N 2.853 118.659 115.700 0.177 0.000 2.562 315 S HA 0.291 4.759 4.470 -0.003 0.000 0.275 315 S C -1.566 173.138 174.600 0.173 0.000 1.281 315 S CA -1.341 56.931 58.200 0.120 0.000 1.045 315 S CB 1.068 64.291 63.200 0.039 0.000 0.962 315 S HN 0.225 nan 8.310 nan 0.000 0.503 316 P HA -0.038 nan 4.420 nan 0.000 0.225 316 P C 1.182 178.591 177.300 0.182 0.000 1.148 316 P CA 0.734 63.927 63.100 0.155 0.000 0.779 316 P CB -0.031 31.740 31.700 0.119 0.000 0.780 317 S N -1.330 114.465 115.700 0.157 0.000 2.603 317 S HA -0.006 4.462 4.470 -0.003 0.000 0.229 317 S C 1.652 176.396 174.600 0.241 0.000 0.972 317 S CA 0.363 58.673 58.200 0.183 0.000 0.935 317 S CB -0.617 62.658 63.200 0.126 0.000 0.769 317 S HN 0.030 nan 8.310 nan 0.000 0.536 318 R N 0.157 120.786 120.500 0.215 0.000 2.317 318 R HA 0.274 4.612 4.340 -0.003 0.000 0.208 318 R C -0.173 176.343 176.300 0.360 0.000 0.914 318 R CA -0.027 56.198 56.100 0.209 0.000 1.060 318 R CB -0.758 29.703 30.300 0.268 0.000 1.015 318 R HN 0.410 nan 8.270 nan 0.000 0.498 319 C N 1.577 121.075 119.300 0.329 0.000 2.347 319 C HA 0.525 4.983 4.460 -0.003 0.000 0.353 319 C C 0.685 175.865 174.990 0.316 0.000 1.273 319 C CA -0.579 58.613 59.018 0.290 0.000 1.861 319 C CB 0.071 27.997 27.740 0.310 0.000 2.420 319 C HN 0.270 nan 8.230 nan 0.000 0.542 320 I N 4.881 125.597 120.570 0.242 0.000 2.641 320 I HA 0.223 4.391 4.170 -0.003 0.000 0.275 320 I C -2.410 173.803 176.117 0.160 0.000 1.129 320 I CA -1.458 59.971 61.300 0.217 0.000 1.094 320 I CB 1.183 39.304 38.000 0.201 0.000 1.232 320 I HN 0.328 nan 8.210 nan 0.000 0.503 321 P HA -0.082 nan 4.420 nan 0.000 0.266 321 P C -0.426 176.932 177.300 0.098 0.000 1.193 321 P CA 0.447 63.617 63.100 0.116 0.000 0.770 321 P CB 0.324 32.029 31.700 0.008 0.000 0.836 322 H N 1.524 120.632 119.070 0.063 0.000 2.508 322 H HA 0.394 4.948 4.556 -0.003 0.000 0.358 322 H C 1.227 176.580 175.328 0.041 0.000 1.212 322 H CA 0.601 56.700 56.048 0.085 0.000 1.356 322 H CB 0.718 30.572 29.762 0.154 0.000 1.525 322 H HN 0.691 nan 8.280 nan 0.000 0.578 323 G N 0.714 109.052 108.800 -0.769 0.000 2.391 323 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.204 323 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.204 323 G C 1.080 175.919 174.900 -0.101 0.000 1.012 323 G CA 0.413 45.344 45.100 -0.282 0.000 0.651 323 G HN 1.607 nan 8.290 nan 0.000 0.494 324 G N 0.266 108.802 108.800 -0.440 0.000 2.283 324 G HA2 0.048 4.006 3.960 -0.003 0.000 0.280 324 G HA3 0.048 4.006 3.960 -0.003 0.000 0.280 324 G C 0.151 174.991 174.900 -0.100 0.000 1.029 324 G CA 1.704 46.554 45.100 -0.418 0.000 0.840 324 G HN 2.389 nan 8.290 nan 0.000 0.505 325 H N -3.974 115.113 119.070 0.028 0.000 2.651 325 H HA 0.756 5.310 4.556 -0.003 0.000 0.353 325 H C 1.103 176.470 175.328 0.065 0.000 1.178 325 H CA -0.856 55.270 56.048 0.130 0.000 1.224 325 H CB 0.737 30.541 29.762 0.070 0.000 1.702 325 H HN 0.010 nan 8.280 nan 0.000 0.550 326 Q N 0.469 120.466 119.800 0.328 0.000 2.226 326 Q HA -0.081 4.257 4.340 -0.003 0.000 0.204 326 Q C 1.872 177.921 176.000 0.083 0.000 0.975 326 Q CA 1.478 57.377 55.803 0.160 0.000 0.866 326 Q CB -0.181 28.614 28.738 0.096 0.000 0.915 326 Q HN 0.756 nan 8.270 nan 0.000 0.440 327 M N -0.097 119.622 119.600 0.199 0.000 2.080 327 M HA -0.175 4.303 4.480 -0.003 0.000 0.260 327 M C 1.793 178.119 176.300 0.044 0.000 1.068 327 M CA 1.745 57.096 55.300 0.084 0.000 1.109 327 M CB -0.386 32.238 32.600 0.040 0.000 1.342 327 M HN 0.057 nan 8.290 nan 0.000 0.405 328 S N 0.422 116.160 115.700 0.063 0.000 2.368 328 S HA -0.102 4.366 4.470 -0.003 0.000 0.225 328 S C 1.870 176.407 174.600 -0.105 0.000 1.030 328 S CA 1.578 59.694 58.200 -0.140 0.000 0.999 328 S CB -0.651 62.347 63.200 -0.338 0.000 0.844 328 S HN 0.561 nan 8.310 nan 0.000 0.459 329 L N 1.813 123.000 121.223 -0.060 0.000 2.043 329 L HA -0.201 4.137 4.340 -0.003 0.000 0.212 329 L C 2.408 179.241 176.870 -0.063 0.000 1.075 329 L CA 1.125 55.941 54.840 -0.040 0.000 0.752 329 L CB -0.665 41.409 42.059 0.024 0.000 0.891 329 L HN 0.362 nan 8.230 nan 0.000 0.432 330 N N 0.196 118.880 118.700 -0.027 0.000 2.106 330 N HA -0.133 4.606 4.740 -0.003 0.000 0.188 330 N C 1.937 177.445 175.510 -0.003 0.000 1.029 330 N CA 1.465 54.537 53.050 0.036 0.000 0.848 330 N CB -0.085 38.439 38.487 0.061 0.000 1.007 330 N HN 0.340 nan 8.380 nan 0.000 0.423 331 I N 1.373 121.890 120.570 -0.088 0.000 2.226 331 I HA -0.223 3.945 4.170 -0.003 0.000 0.245 331 I C 2.493 178.568 176.117 -0.070 0.000 1.100 331 I CA 0.804 62.025 61.300 -0.132 0.000 1.374 331 I CB -0.348 37.493 38.000 -0.265 0.000 1.057 331 I HN 0.050 nan 8.210 nan 0.000 0.413 332 A N 0.972 123.757 122.820 -0.058 0.000 1.858 332 A HA -0.178 4.141 4.320 -0.003 0.000 0.216 332 A C 2.568 180.143 177.584 -0.015 0.000 1.190 332 A CA 2.020 54.052 52.037 -0.009 0.000 0.617 332 A CB -0.914 18.086 19.000 -0.000 0.000 0.827 332 A HN 0.426 nan 8.150 nan 0.000 0.443 333 A N -0.828 121.949 122.820 -0.072 0.000 1.933 333 A HA 0.155 4.473 4.320 -0.003 0.000 0.218 333 A C 2.346 179.926 177.584 -0.008 0.000 1.175 333 A CA 1.943 53.904 52.037 -0.127 0.000 0.628 333 A CB -1.169 17.572 19.000 -0.432 0.000 0.814 333 A HN 0.712 nan 8.150 nan 0.000 0.444 334 G N -0.817 108.018 108.800 0.058 0.000 2.426 334 G HA2 0.096 4.054 3.960 -0.003 0.000 0.214 334 G HA3 0.096 4.054 3.960 -0.003 0.000 0.214 334 G C 1.280 176.180 174.900 0.001 0.000 1.156 334 G CA 0.729 45.885 45.100 0.094 0.000 0.802 334 G HN 0.407 nan 8.290 nan 0.000 0.534 335 L N 0.315 121.511 121.223 -0.044 0.000 2.640 335 L HA 0.332 4.670 4.340 -0.003 0.000 0.230 335 L C 1.514 178.386 176.870 0.003 0.000 1.123 335 L CA 0.247 55.038 54.840 -0.080 0.000 0.900 335 L CB 0.224 42.196 42.059 -0.145 0.000 1.146 335 L HN 0.304 nan 8.230 nan 0.000 0.484 336 G N 1.445 110.264 108.800 0.032 0.000 2.289 336 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.280 336 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.280 336 G C 0.058 175.020 174.900 0.104 0.000 1.089 336 G CA -0.156 44.983 45.100 0.064 0.000 0.939 336 G HN 0.201 nan 8.290 nan 0.000 0.499 337 L N -0.795 120.498 121.223 0.117 0.000 2.479 337 L HA 0.511 4.849 4.340 -0.003 0.000 0.248 337 L C 2.091 179.086 176.870 0.208 0.000 1.205 337 L CA 0.062 55.007 54.840 0.176 0.000 0.817 337 L CB 0.311 42.473 42.059 0.173 0.000 1.162 337 L HN 0.225 nan 8.230 nan 0.000 0.486 338 G N -0.790 108.182 108.800 0.287 0.000 2.484 338 G HA2 0.353 4.311 3.960 -0.003 0.000 0.218 338 G HA3 0.353 4.311 3.960 -0.003 0.000 0.218 338 G C 0.532 175.650 174.900 0.363 0.000 1.130 338 G CA 0.746 46.066 45.100 0.365 0.000 0.784 338 G HN 0.939 nan 8.290 nan 0.000 0.543 339 G N -1.152 107.838 108.800 0.316 0.000 2.351 339 G HA2 0.284 4.242 3.960 -0.003 0.000 0.279 339 G HA3 0.284 4.242 3.960 -0.003 0.000 0.279 339 G C -1.831 173.171 174.900 0.170 0.000 1.297 339 G CA -0.310 44.983 45.100 0.322 0.000 0.886 339 G HN 0.420 nan 8.290 nan 0.000 0.493 340 N N -0.673 118.062 118.700 0.058 0.000 2.396 340 N HA 0.417 5.156 4.740 -0.003 0.000 0.275 340 N C -1.041 174.332 175.510 -0.229 0.000 1.218 340 N CA -0.539 52.477 53.050 -0.056 0.000 0.812 340 N CB 2.645 41.068 38.487 -0.106 0.000 1.592 340 N HN 0.633 nan 8.380 nan 0.000 0.480 341 E N 0.561 120.536 120.200 -0.374 0.000 2.349 341 E HA 0.332 4.680 4.350 -0.003 0.000 0.262 341 E C -1.342 174.737 176.600 -0.868 0.000 1.088 341 E CA -0.278 55.561 56.400 -0.935 0.000 0.899 341 E CB 1.206 30.474 29.700 -0.719 0.000 1.044 341 E HN 0.354 nan 8.360 nan 0.000 0.420 342 S N 2.055 117.103 115.700 -1.086 0.000 2.536 342 S HA 0.427 4.895 4.470 -0.003 0.000 0.271 342 S C -1.949 172.155 174.600 -0.826 0.000 1.134 342 S CA -0.628 57.111 58.200 -0.767 0.000 0.897 342 S CB 0.515 63.516 63.200 -0.330 0.000 1.094 342 S HN 0.462 nan 8.310 nan 0.000 0.473 343 Y N 3.730 123.866 120.300 -0.274 0.000 2.805 343 Y HA 0.377 4.925 4.550 -0.003 0.000 0.339 343 Y C -2.061 173.729 175.900 -0.183 0.000 1.012 343 Y CA -2.022 55.950 58.100 -0.213 0.000 1.262 343 Y CB 0.861 39.318 38.460 -0.005 0.000 1.100 343 Y HN 0.477 nan 8.280 nan 0.000 0.559 344 P HA -0.152 nan 4.420 nan 0.000 0.217 344 P C 0.477 177.809 177.300 0.052 0.000 1.148 344 P CA 1.796 64.918 63.100 0.037 0.000 0.828 344 P CB 0.538 32.325 31.700 0.145 0.000 0.783 345 D N -2.084 118.346 120.400 0.049 0.000 2.463 345 D HA 0.084 4.722 4.640 -0.003 0.000 0.237 345 D C 0.714 176.902 176.300 -0.186 0.000 1.013 345 D CA 0.264 54.234 54.000 -0.048 0.000 0.910 345 D CB -0.418 40.357 40.800 -0.043 0.000 1.080 345 D HN 0.071 nan 8.370 nan 0.000 0.498 346 L N 0.301 121.335 121.223 -0.315 0.000 2.466 346 L HA 0.203 4.541 4.340 -0.003 0.000 0.257 346 L C 0.654 177.165 176.870 -0.599 0.000 1.189 346 L CA -0.138 54.240 54.840 -0.771 0.000 0.813 346 L CB -0.266 40.860 42.059 -1.555 0.000 1.118 346 L HN 0.041 nan 8.230 nan 0.000 0.471 347 F N -1.957 117.890 119.950 -0.171 0.000 3.059 347 F HA -0.300 4.225 4.527 -0.004 0.000 0.290 347 F C 0.922 176.711 175.800 -0.017 0.000 0.786 347 F CA 0.157 58.106 58.000 -0.086 0.000 1.060 347 F CB -1.628 37.301 39.000 -0.117 0.000 1.327 347 F HN 0.529 nan 8.300 nan 0.000 0.409 348 Q N 2.181 121.985 119.800 0.007 0.000 2.432 348 Q HA 0.059 4.397 4.340 -0.003 0.000 0.264 348 Q C -0.939 174.976 176.000 -0.142 0.000 1.035 348 Q CA -0.654 55.107 55.803 -0.069 0.000 0.908 348 Q CB 0.203 28.884 28.738 -0.095 0.000 1.280 348 Q HN 0.092 nan 8.270 nan 0.000 0.455 349 P HA -0.010 nan 4.420 nan 0.000 0.253 349 P C -0.618 176.312 177.300 -0.616 0.000 1.260 349 P CA 0.344 63.165 63.100 -0.465 0.000 0.800 349 P CB 0.057 31.459 31.700 -0.496 0.000 1.162 350 Y N 1.284 121.402 120.300 -0.303 0.000 2.570 350 Y HA 0.508 5.057 4.550 -0.003 0.000 0.336 350 Y C 1.624 177.422 175.900 -0.170 0.000 1.284 350 Y CA 0.559 58.273 58.100 -0.644 0.000 1.761 350 Y CB -0.211 37.711 38.460 -0.897 0.000 1.724 350 Y HN 0.128 nan 8.280 nan 0.000 0.455 351 G N -0.676 108.200 108.800 0.127 0.000 2.339 351 G HA2 0.445 4.403 3.960 -0.003 0.000 0.275 351 G HA3 0.445 4.403 3.960 -0.003 0.000 0.275 351 G C -0.317 174.593 174.900 0.016 0.000 1.323 351 G CA 0.024 45.277 45.100 0.254 0.000 0.927 351 G HN 1.049 nan 8.290 nan 0.000 0.486 352 G N -1.865 106.783 108.800 -0.253 0.000 2.660 352 G HA2 0.395 4.353 3.960 -0.003 0.000 0.215 352 G HA3 0.395 4.353 3.960 -0.003 0.000 0.215 352 G C -0.444 174.054 174.900 -0.670 0.000 1.345 352 G CA 0.256 44.984 45.100 -0.619 0.000 0.877 352 G HN 1.677 nan 8.290 nan 0.000 0.549 353 F N -0.187 119.809 119.950 0.077 0.000 2.654 353 F HA 0.724 5.249 4.527 -0.003 0.000 0.334 353 F C -2.014 173.827 175.800 0.068 0.000 1.078 353 F CA -2.178 55.857 58.000 0.059 0.000 0.986 353 F CB 0.893 39.900 39.000 0.011 0.000 1.362 353 F HN 0.360 nan 8.300 nan 0.000 0.498 354 P HA 0.073 nan 4.420 nan 0.000 0.269 354 P C -0.988 176.394 177.300 0.135 0.000 1.215 354 P CA -0.147 63.050 63.100 0.163 0.000 0.780 354 P CB 0.410 32.185 31.700 0.125 0.000 0.898 355 D N 1.080 121.538 120.400 0.097 0.000 2.488 355 D HA 0.220 4.858 4.640 -0.003 0.000 0.238 355 D C 1.614 177.951 176.300 0.062 0.000 1.138 355 D CA 1.827 55.871 54.000 0.074 0.000 0.873 355 D CB 0.123 40.956 40.800 0.054 0.000 1.183 355 D HN 0.653 nan 8.370 nan 0.000 0.458 356 G N 1.053 109.885 108.800 0.054 0.000 2.399 356 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.216 356 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.216 356 G C 0.401 175.313 174.900 0.021 0.000 1.096 356 G CA 0.050 45.170 45.100 0.033 0.000 0.650 356 G HN 0.719 nan 8.290 nan 0.000 0.512 357 V N 3.917 123.849 119.914 0.030 0.000 2.585 357 V HA 0.647 4.765 4.120 -0.003 0.000 0.296 357 V C 0.689 176.755 176.094 -0.046 0.000 1.035 357 V CA 0.665 62.949 62.300 -0.026 0.000 1.084 357 V CB 0.470 32.265 31.823 -0.047 0.000 0.953 357 V HN 0.885 nan 8.190 nan 0.000 0.483 358 R N 4.541 124.976 120.500 -0.108 0.000 2.873 358 R HA 0.791 5.129 4.340 -0.003 0.000 0.264 358 R C -1.452 174.699 176.300 -0.248 0.000 1.026 358 R CA -1.012 55.014 56.100 -0.124 0.000 1.002 358 R CB 1.770 32.026 30.300 -0.074 0.000 1.174 358 R HN 0.405 nan 8.270 nan 0.000 0.488 359 V N 2.239 121.978 119.914 -0.291 0.000 2.408 359 V HA 0.175 4.293 4.120 -0.003 0.000 0.267 359 V C -0.177 175.753 176.094 -0.273 0.000 1.047 359 V CA -0.217 61.833 62.300 -0.416 0.000 0.937 359 V CB 0.797 32.198 31.823 -0.703 0.000 0.999 359 V HN 0.692 nan 8.190 nan 0.000 0.472 360 E N 4.918 125.000 120.200 -0.196 0.000 2.129 360 E HA 0.313 4.661 4.350 -0.003 0.000 0.268 360 E C -0.282 176.294 176.600 -0.041 0.000 0.900 360 E CA -0.596 55.740 56.400 -0.106 0.000 0.755 360 E CB 1.122 30.773 29.700 -0.081 0.000 1.117 360 E HN 0.654 nan 8.360 nan 0.000 0.410 361 N N 2.202 120.887 118.700 -0.024 0.000 2.688 361 N HA -0.230 4.509 4.740 -0.003 0.000 0.258 361 N C 0.744 176.358 175.510 0.173 0.000 1.016 361 N CA 1.180 54.264 53.050 0.055 0.000 0.747 361 N CB -0.951 37.572 38.487 0.059 0.000 0.895 361 N HN 1.040 nan 8.380 nan 0.000 0.543 362 G N -0.854 107.943 108.800 -0.005 0.000 2.166 362 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.260 362 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.260 362 G C -0.121 174.590 174.900 -0.316 0.000 0.986 362 G CA 1.225 46.258 45.100 -0.111 0.000 0.683 362 G HN 0.825 nan 8.290 nan 0.000 0.527 363 H N -1.056 117.909 119.070 -0.175 0.000 2.928 363 H HA 0.731 5.285 4.556 -0.003 0.000 0.371 363 H C 0.190 175.338 175.328 -0.301 0.000 1.186 363 H CA -0.259 55.684 56.048 -0.176 0.000 1.134 363 H CB 1.666 31.390 29.762 -0.063 0.000 1.824 363 H HN 0.607 nan 8.280 nan 0.000 0.554 364 I N -2.105 118.338 120.570 -0.212 0.000 3.042 364 I HA 0.715 4.884 4.170 -0.003 0.000 0.310 364 I C -0.806 175.181 176.117 -0.215 0.000 1.117 364 I CA -0.548 60.542 61.300 -0.349 0.000 1.003 364 I CB 2.417 39.982 38.000 -0.725 0.000 1.228 364 I HN 0.442 nan 8.210 nan 0.000 0.443 365 T N 4.868 119.302 114.554 -0.200 0.000 2.815 365 T HA 0.472 4.820 4.350 -0.003 0.000 0.289 365 T C -0.111 174.501 174.700 -0.148 0.000 1.000 365 T CA -0.470 61.541 62.100 -0.148 0.000 0.958 365 T CB 0.918 69.727 68.868 -0.097 0.000 0.944 365 T HN 0.465 nan 8.240 nan 0.000 0.442 366 M N 5.926 125.404 119.600 -0.203 0.000 2.356 366 M HA 0.171 4.649 4.480 -0.003 0.000 0.348 366 M C -1.962 174.337 176.300 -0.002 0.000 1.595 366 M CA -2.087 53.104 55.300 -0.182 0.000 1.095 366 M CB -0.425 31.839 32.600 -0.560 0.000 1.963 366 M HN 0.317 nan 8.290 nan 0.000 0.459 367 P HA 0.121 nan 4.420 nan 0.000 0.277 367 P C -0.653 176.766 177.300 0.199 0.000 1.240 367 P CA -0.275 62.887 63.100 0.103 0.000 0.798 367 P CB 0.964 32.704 31.700 0.067 0.000 0.979 368 D N 2.158 122.650 120.400 0.154 0.000 2.688 368 D HA 0.172 4.810 4.640 -0.003 0.000 0.228 368 D C 0.170 176.498 176.300 0.046 0.000 1.116 368 D CA 0.291 54.359 54.000 0.114 0.000 1.023 368 D CB -0.157 40.679 40.800 0.061 0.000 1.100 368 D HN 0.230 nan 8.370 nan 0.000 0.487 369 L N 2.341 123.603 121.223 0.066 0.000 2.334 369 L HA 0.331 4.670 4.340 -0.003 0.000 0.277 369 L C -1.880 174.986 176.870 -0.007 0.000 1.075 369 L CA -1.882 52.974 54.840 0.027 0.000 0.804 369 L CB 1.134 43.217 42.059 0.041 0.000 1.174 369 L HN -0.061 nan 8.230 nan 0.000 0.438 370 P HA 0.116 nan 4.420 nan 0.000 0.271 370 P C 0.381 177.674 177.300 -0.012 0.000 1.216 370 P CA 0.538 63.623 63.100 -0.025 0.000 0.776 370 P CB 1.083 32.776 31.700 -0.012 0.000 0.881 371 G N 2.780 111.570 108.800 -0.016 0.000 2.552 371 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.265 371 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.265 371 G C 0.901 175.783 174.900 -0.031 0.000 1.234 371 G CA 0.113 45.216 45.100 0.004 0.000 0.944 371 G HN 0.434 nan 8.290 nan 0.000 0.568 372 I N 1.714 122.223 120.570 -0.102 0.000 2.394 372 I HA 0.179 4.348 4.170 -0.003 0.000 0.251 372 I C 2.372 178.333 176.117 -0.260 0.000 1.136 372 I CA 1.778 62.913 61.300 -0.274 0.000 1.425 372 I CB -0.422 37.153 38.000 -0.708 0.000 1.079 372 I HN 1.942 nan 8.210 nan 0.000 0.425 373 G N -0.155 108.543 108.800 -0.169 0.000 2.138 373 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.193 373 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.193 373 G C 0.645 175.568 174.900 0.038 0.000 0.998 373 G CA -0.200 44.875 45.100 -0.042 0.000 0.668 373 G HN 0.329 nan 8.290 nan 0.000 0.516 374 F N 0.713 120.745 119.950 0.137 0.000 2.202 374 F HA -0.057 4.468 4.527 -0.003 0.000 0.301 374 F C 2.544 178.376 175.800 0.053 0.000 1.082 374 F CA 1.455 59.545 58.000 0.150 0.000 1.313 374 F CB 0.006 39.154 39.000 0.245 0.000 1.024 374 F HN 0.247 nan 8.300 nan 0.000 0.495 375 E N 0.200 120.447 120.200 0.079 0.000 2.209 375 E HA -0.162 4.187 4.350 -0.003 0.000 0.196 375 E C 2.339 178.879 176.600 -0.102 0.000 0.993 375 E CA 1.027 57.239 56.400 -0.315 0.000 0.819 375 E CB -0.744 28.699 29.700 -0.427 0.000 0.745 375 E HN 0.381 nan 8.360 nan 0.000 0.477 376 G N 0.206 109.017 108.800 0.019 0.000 2.598 376 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.215 376 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.215 376 G C 0.601 175.550 174.900 0.082 0.000 1.131 376 G CA 0.001 45.129 45.100 0.046 0.000 0.785 376 G HN 0.094 nan 8.290 nan 0.000 0.539 377 K N 1.252 121.725 120.400 0.121 0.000 2.419 377 K HA 0.289 4.607 4.320 -0.003 0.000 0.244 377 K C 1.726 178.390 176.600 0.108 0.000 1.045 377 K CA 0.119 56.474 56.287 0.113 0.000 1.004 377 K CB 0.697 33.279 32.500 0.138 0.000 1.376 377 K HN 0.143 nan 8.250 nan 0.000 0.460 378 S N 2.720 118.472 115.700 0.088 0.000 2.368 378 S HA -0.260 4.208 4.470 -0.003 0.000 0.226 378 S C 1.390 176.017 174.600 0.044 0.000 1.044 378 S CA 1.893 60.151 58.200 0.097 0.000 1.062 378 S CB -0.352 62.886 63.200 0.064 0.000 0.931 378 S HN 0.814 nan 8.310 nan 0.000 0.440 379 D N 1.242 121.635 120.400 -0.010 0.000 2.263 379 D HA -0.074 4.564 4.640 -0.003 0.000 0.208 379 D C 2.015 178.227 176.300 -0.146 0.000 0.971 379 D CA 0.780 54.735 54.000 -0.075 0.000 0.867 379 D CB -0.391 40.356 40.800 -0.088 0.000 0.929 379 D HN 0.504 nan 8.370 nan 0.000 0.492 380 L N -0.902 120.245 121.223 -0.127 0.000 2.145 380 L HA -0.081 4.257 4.340 -0.003 0.000 0.201 380 L C 2.499 179.272 176.870 -0.162 0.000 1.075 380 L CA 0.478 55.180 54.840 -0.229 0.000 0.773 380 L CB -0.304 41.653 42.059 -0.171 0.000 0.936 380 L HN -0.121 nan 8.230 nan 0.000 0.451 381 Y N 1.393 121.601 120.300 -0.153 0.000 2.256 381 Y HA -0.322 4.226 4.550 -0.003 0.000 0.288 381 Y C 2.602 178.398 175.900 -0.174 0.000 1.155 381 Y CA 1.943 59.944 58.100 -0.164 0.000 1.203 381 Y CB -0.268 38.163 38.460 -0.048 0.000 0.980 381 Y HN 0.135 nan 8.280 nan 0.000 0.530 382 K N 0.013 120.282 120.400 -0.218 0.000 2.032 382 K HA -0.274 4.044 4.320 -0.003 0.000 0.209 382 K C 1.997 178.421 176.600 -0.292 0.000 1.048 382 K CA 2.016 58.150 56.287 -0.256 0.000 0.927 382 K CB -0.181 32.239 32.500 -0.133 0.000 0.712 382 K HN 0.209 nan 8.250 nan 0.000 0.441 383 E N 0.484 120.531 120.200 -0.256 0.000 2.077 383 E HA -0.137 4.211 4.350 -0.003 0.000 0.193 383 E C 1.971 178.423 176.600 -0.247 0.000 0.989 383 E CA 1.644 57.921 56.400 -0.205 0.000 0.800 383 E CB -0.039 29.552 29.700 -0.182 0.000 0.746 383 E HN 0.348 nan 8.360 nan 0.000 0.452 384 M N 0.313 119.668 119.600 -0.408 0.000 2.099 384 M HA -0.160 4.318 4.480 -0.003 0.000 0.262 384 M C 2.120 178.100 176.300 -0.534 0.000 1.067 384 M CA 1.855 56.791 55.300 -0.608 0.000 1.124 384 M CB -0.437 31.460 32.600 -1.172 0.000 1.353 384 M HN 0.014 nan 8.290 nan 0.000 0.410 385 K N 0.585 120.573 120.400 -0.687 0.000 2.362 385 K HA 0.055 4.373 4.320 -0.003 0.000 0.200 385 K C 1.757 178.244 176.600 -0.187 0.000 1.046 385 K CA 1.266 57.309 56.287 -0.406 0.000 0.952 385 K CB -0.297 31.819 32.500 -0.641 0.000 0.753 385 K HN 0.230 nan 8.250 nan 0.000 0.466 386 A N 1.435 124.136 122.820 -0.199 0.000 2.016 386 A HA -0.012 4.306 4.320 -0.003 0.000 0.217 386 A C 2.052 179.610 177.584 -0.043 0.000 1.162 386 A CA 0.709 52.684 52.037 -0.104 0.000 0.662 386 A CB -0.305 18.632 19.000 -0.105 0.000 0.812 386 A HN 0.337 nan 8.150 nan 0.000 0.450 387 L N -1.358 119.850 121.223 -0.026 0.000 2.068 387 L HA 0.426 4.764 4.340 -0.003 0.000 0.204 387 L C 0.763 177.680 176.870 0.079 0.000 1.076 387 L CA 1.721 56.584 54.840 0.039 0.000 0.753 387 L CB -0.227 41.878 42.059 0.076 0.000 0.910 387 L HN 0.407 nan 8.230 nan 0.000 0.439 388 A N -1.149 121.752 122.820 0.134 0.000 2.577 388 A HA 0.652 4.971 4.320 -0.003 0.000 0.297 388 A C -0.898 176.799 177.584 0.187 0.000 1.060 388 A CA -0.508 51.615 52.037 0.143 0.000 0.697 388 A CB 1.027 20.116 19.000 0.147 0.000 1.281 388 A HN 0.222 nan 8.150 nan 0.000 0.402 389 E N 0.000 120.276 120.200 0.126 0.000 2.725 389 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 389 E CA 0.000 56.484 56.400 0.140 0.000 0.976 389 E CB 0.000 29.757 29.700 0.095 0.000 0.812 389 E HN 0.000 nan 8.360 nan 0.000 0.440