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 2px4_1_A DATA FIRST_RESID 6 DATA SEQUENCE RTLGEQWKEK LNAMGKEEFF SYRKEAILEV DRTEARRARR EXXKVGGHPV DATA SEQUENCE SRGTAKLRWL VERRFVQPIG KVVDLGCGRG GWSYYAATMK NVQEVRGYTK DATA SEQUENCE GGPGHEEPML MQSYGWNIVT MKSGVDVFYK PSEISDTLLC DIGESSPSAE DATA SEQUENCE IEEQRTLRIL EMVSDWLSRG PKEFCIKILC PYMPKVIEKL ESLQRRFGGG DATA SEQUENCE LVRVPLSRNS NHEMYWVSGA SGNIVHAVNM TSQVLIGRMD KKIWKGPKYE DATA SEQUENCE EDVNLGSGTR AVG 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.327 176.300 0.044 0.000 0.893 6 R CA 0.000 56.124 56.100 0.040 0.000 0.921 6 R CB 0.000 30.326 30.300 0.043 0.000 0.687 7 T N -0.977 113.614 114.554 0.063 0.000 2.813 7 T HA 0.235 4.565 4.350 -0.032 0.000 0.297 7 T C 1.401 176.121 174.700 0.033 0.000 1.036 7 T CA -0.743 61.394 62.100 0.060 0.000 1.044 7 T CB 0.557 69.489 68.868 0.106 0.000 0.993 7 T HN 0.529 nan 8.240 nan 0.000 0.535 8 L N 1.552 122.787 121.223 0.020 0.000 2.079 8 L HA 0.044 4.364 4.340 -0.032 0.000 0.210 8 L C 3.015 179.868 176.870 -0.028 0.000 1.081 8 L CA 1.594 56.441 54.840 0.012 0.000 0.752 8 L CB -1.109 40.961 42.059 0.019 0.000 0.896 8 L HN 1.020 nan 8.230 nan 0.000 0.433 9 G N -0.525 108.168 108.800 -0.179 0.000 2.422 9 G HA2 -0.238 3.703 3.960 -0.032 0.000 0.218 9 G HA3 -0.238 3.703 3.960 -0.032 0.000 0.218 9 G C 1.438 175.989 174.900 -0.581 0.000 1.146 9 G CA 0.558 45.245 45.100 -0.689 0.000 0.769 9 G HN 0.413 nan 8.290 nan 0.000 0.547 10 E N 0.063 120.144 120.200 -0.197 0.000 2.106 10 E HA -0.127 4.203 4.350 -0.032 0.000 0.192 10 E C 2.687 179.304 176.600 0.028 0.000 0.984 10 E CA 0.883 57.311 56.400 0.048 0.000 0.806 10 E CB -0.088 29.686 29.700 0.124 0.000 0.750 10 E HN 0.550 nan 8.360 nan 0.000 0.458 11 Q N -0.160 119.655 119.800 0.025 0.000 2.050 11 Q HA -0.208 4.113 4.340 -0.032 0.000 0.202 11 Q C 1.914 177.938 176.000 0.040 0.000 0.980 11 Q CA 1.653 57.472 55.803 0.027 0.000 0.840 11 Q CB -0.362 28.397 28.738 0.034 0.000 0.898 11 Q HN 0.404 nan 8.270 nan 0.000 0.424 12 W N 2.322 123.559 121.300 -0.105 0.000 2.302 12 W HA -0.319 4.322 4.660 -0.031 0.000 0.320 12 W C 2.182 178.668 176.519 -0.055 0.000 1.241 12 W CA 2.032 59.330 57.345 -0.079 0.000 1.264 12 W CB -0.244 29.173 29.460 -0.072 0.000 1.154 12 W HN -0.053 nan 8.180 nan 0.000 0.483 13 K N 0.715 120.988 120.400 -0.211 0.000 2.032 13 K HA -0.238 4.063 4.320 -0.032 0.000 0.209 13 K C 1.937 178.326 176.600 -0.353 0.000 1.048 13 K CA 2.495 58.501 56.287 -0.468 0.000 0.927 13 K CB -0.700 31.807 32.500 0.011 0.000 0.712 13 K HN 0.422 nan 8.250 nan 0.000 0.441 14 E N -0.006 120.085 120.200 -0.182 0.000 2.051 14 E HA -0.172 4.158 4.350 -0.032 0.000 0.192 14 E C 2.010 178.503 176.600 -0.178 0.000 0.991 14 E CA 1.391 57.707 56.400 -0.139 0.000 0.799 14 E CB -0.059 29.597 29.700 -0.073 0.000 0.748 14 E HN 0.273 nan 8.360 nan 0.000 0.449 15 K N 0.495 120.775 120.400 -0.200 0.000 2.097 15 K HA -0.157 4.144 4.320 -0.032 0.000 0.206 15 K C 2.222 178.655 176.600 -0.278 0.000 1.049 15 K CA 0.752 56.917 56.287 -0.203 0.000 0.933 15 K CB -0.163 32.235 32.500 -0.171 0.000 0.717 15 K HN 0.031 nan 8.250 nan 0.000 0.442 16 L N 1.868 122.827 121.223 -0.440 0.000 2.046 16 L HA -0.182 4.139 4.340 -0.032 0.000 0.208 16 L C 1.461 178.178 176.870 -0.254 0.000 1.077 16 L CA 1.740 56.337 54.840 -0.405 0.000 0.747 16 L CB -0.388 41.265 42.059 -0.677 0.000 0.896 16 L HN 0.145 nan 8.230 nan 0.000 0.432 17 N N -0.114 118.429 118.700 -0.261 0.000 2.381 17 N HA -0.053 4.667 4.740 -0.032 0.000 0.182 17 N C 1.585 177.000 175.510 -0.159 0.000 1.025 17 N CA 1.162 54.092 53.050 -0.200 0.000 0.888 17 N CB -0.265 38.123 38.487 -0.164 0.000 0.965 17 N HN 0.517 nan 8.380 nan 0.000 0.438 18 A N 0.117 122.852 122.820 -0.142 0.000 2.218 18 A HA 0.183 4.483 4.320 -0.032 0.000 0.209 18 A C 1.056 178.589 177.584 -0.086 0.000 1.168 18 A CA -0.084 51.891 52.037 -0.102 0.000 0.804 18 A CB -0.094 18.853 19.000 -0.088 0.000 0.834 18 A HN 0.129 nan 8.150 nan 0.000 0.482 19 M N 0.262 119.806 119.600 -0.093 0.000 2.243 19 M HA 0.302 4.762 4.480 -0.032 0.000 0.341 19 M C 1.061 177.343 176.300 -0.029 0.000 1.130 19 M CA 0.035 55.310 55.300 -0.042 0.000 1.162 19 M CB 0.720 33.324 32.600 0.007 0.000 1.497 19 M HN 0.323 nan 8.290 nan 0.000 0.456 20 G N 1.107 109.916 108.800 0.015 0.000 2.616 20 G HA2 0.142 4.082 3.960 -0.032 0.000 0.268 20 G HA3 0.142 4.082 3.960 -0.032 0.000 0.268 20 G C 0.495 175.438 174.900 0.072 0.000 1.213 20 G CA -0.461 44.657 45.100 0.030 0.000 0.926 20 G HN 0.880 nan 8.290 nan 0.000 0.523 21 K N -0.693 119.763 120.400 0.094 0.000 1.985 21 K HA -0.144 4.157 4.320 -0.032 0.000 0.210 21 K C 2.278 179.067 176.600 0.316 0.000 1.047 21 K CA 1.891 58.298 56.287 0.200 0.000 0.932 21 K CB -0.157 32.464 32.500 0.202 0.000 0.716 21 K HN 0.474 nan 8.250 nan 0.000 0.439 22 E N 1.081 121.409 120.200 0.213 0.000 2.077 22 E HA -0.221 4.109 4.350 -0.032 0.000 0.193 22 E C 1.791 178.441 176.600 0.084 0.000 0.989 22 E CA 1.724 58.226 56.400 0.170 0.000 0.800 22 E CB -0.093 29.668 29.700 0.100 0.000 0.746 22 E HN 0.399 nan 8.360 nan 0.000 0.452 23 E N -1.013 119.237 120.200 0.083 0.000 2.038 23 E HA -0.218 4.113 4.350 -0.032 0.000 0.195 23 E C 1.950 178.530 176.600 -0.033 0.000 1.000 23 E CA 1.320 57.744 56.400 0.039 0.000 0.803 23 E CB -0.401 29.369 29.700 0.118 0.000 0.750 23 E HN 0.385 nan 8.360 nan 0.000 0.448 24 F N 0.277 120.163 119.950 -0.107 0.000 2.095 24 F HA -0.210 4.297 4.527 -0.033 0.000 0.298 24 F C 1.813 177.462 175.800 -0.252 0.000 1.104 24 F CA 1.669 59.559 58.000 -0.184 0.000 1.232 24 F CB -0.472 38.333 39.000 -0.326 0.000 0.987 24 F HN 0.032 nan 8.300 nan 0.000 0.475 25 F N -0.307 119.573 119.950 -0.117 0.000 2.234 25 F HA -0.156 4.352 4.527 -0.032 0.000 0.299 25 F C 2.631 178.209 175.800 -0.371 0.000 1.087 25 F CA 1.341 59.197 58.000 -0.241 0.000 1.340 25 F CB -0.735 38.231 39.000 -0.057 0.000 1.031 25 F HN -0.107 nan 8.300 nan 0.000 0.500 26 S N -0.856 114.644 115.700 -0.335 0.000 2.355 26 S HA -0.225 4.226 4.470 -0.032 0.000 0.222 26 S C 1.800 175.912 174.600 -0.814 0.000 1.031 26 S CA 1.060 58.828 58.200 -0.720 0.000 0.993 26 S CB -0.595 61.779 63.200 -1.377 0.000 0.859 26 S HN 0.463 nan 8.310 nan 0.000 0.453 27 Y N 3.775 123.528 120.300 -0.911 0.000 2.181 27 Y HA -0.206 4.324 4.550 -0.033 0.000 0.288 27 Y C 2.395 178.099 175.900 -0.327 0.000 1.146 27 Y CA 1.960 59.746 58.100 -0.522 0.000 1.164 27 Y CB -0.459 37.842 38.460 -0.264 0.000 0.982 27 Y HN 0.217 nan 8.280 nan 0.000 0.515 28 R N 1.305 121.401 120.500 -0.674 0.000 2.152 28 R HA -0.162 4.159 4.340 -0.032 0.000 0.232 28 R C 1.528 177.551 176.300 -0.461 0.000 1.117 28 R CA 1.973 57.666 56.100 -0.679 0.000 0.981 28 R CB -0.761 29.102 30.300 -0.728 0.000 0.870 28 R HN 0.513 nan 8.270 nan 0.000 0.451 29 K N 0.808 120.995 120.400 -0.354 0.000 2.373 29 K HA 0.134 4.434 4.320 -0.032 0.000 0.202 29 K C -0.343 176.143 176.600 -0.190 0.000 1.025 29 K CA -0.386 55.760 56.287 -0.234 0.000 1.115 29 K CB 0.512 32.918 32.500 -0.157 0.000 0.858 29 K HN -0.080 nan 8.250 nan 0.000 0.525 30 E N 1.838 121.925 120.200 -0.188 0.000 2.220 30 E HA 0.174 4.505 4.350 -0.032 0.000 0.272 30 E C 0.223 176.796 176.600 -0.045 0.000 1.099 30 E CA 0.853 57.248 56.400 -0.008 0.000 0.907 30 E CB 0.433 30.275 29.700 0.236 0.000 1.022 30 E HN 0.389 nan 8.360 nan 0.000 0.428 31 A N 3.495 126.294 122.820 -0.036 0.000 2.861 31 A HA -0.257 4.043 4.320 -0.032 0.000 0.261 31 A C 0.578 178.100 177.584 -0.103 0.000 1.351 31 A CA 1.205 53.209 52.037 -0.055 0.000 0.904 31 A CB -2.809 16.180 19.000 -0.019 0.000 1.076 31 A HN 0.770 nan 8.150 nan 0.000 0.729 32 I N -2.831 117.652 120.570 -0.146 0.000 2.834 32 I HA 0.737 4.887 4.170 -0.032 0.000 0.305 32 I C 0.390 176.401 176.117 -0.176 0.000 1.008 32 I CA -1.192 60.007 61.300 -0.169 0.000 1.273 32 I CB 0.743 38.632 38.000 -0.186 0.000 1.432 32 I HN 0.260 nan 8.210 nan 0.000 0.557 33 L N 3.417 124.542 121.223 -0.164 0.000 2.331 33 L HA 0.433 4.753 4.340 -0.032 0.000 0.278 33 L C -0.327 176.462 176.870 -0.136 0.000 1.106 33 L CA 0.490 55.248 54.840 -0.138 0.000 0.824 33 L CB 0.653 42.652 42.059 -0.100 0.000 1.142 33 L HN 0.867 nan 8.230 nan 0.000 0.443 34 E N 3.241 123.363 120.200 -0.131 0.000 2.275 34 E HA 0.416 4.747 4.350 -0.032 0.000 0.270 34 E C -1.694 174.977 176.600 0.118 0.000 0.882 34 E CA -0.832 55.541 56.400 -0.045 0.000 0.758 34 E CB 2.089 31.715 29.700 -0.124 0.000 1.195 34 E HN 0.528 nan 8.360 nan 0.000 0.419 35 V N 3.611 123.594 119.914 0.117 0.000 2.583 35 V HA 0.170 4.270 4.120 -0.032 0.000 0.287 35 V C -0.407 175.786 176.094 0.166 0.000 1.051 35 V CA -0.223 62.159 62.300 0.136 0.000 1.010 35 V CB 1.428 33.301 31.823 0.084 0.000 0.988 35 V HN 0.824 nan 8.190 nan 0.000 0.478 36 D N 5.868 126.351 120.400 0.138 0.000 2.441 36 D HA 0.121 4.741 4.640 -0.032 0.000 0.243 36 D C 1.116 177.441 176.300 0.042 0.000 1.257 36 D CA 0.109 54.136 54.000 0.044 0.000 1.027 36 D CB 0.392 41.168 40.800 -0.039 0.000 1.084 36 D HN 0.506 nan 8.370 nan 0.000 0.514 37 R N 1.905 122.437 120.500 0.053 0.000 2.275 37 R HA -0.002 4.318 4.340 -0.032 0.000 0.199 37 R C 1.580 177.902 176.300 0.036 0.000 0.989 37 R CA 0.271 56.402 56.100 0.052 0.000 1.016 37 R CB -0.428 29.905 30.300 0.057 0.000 0.918 37 R HN 0.417 nan 8.270 nan 0.000 0.473 38 T N 1.581 116.144 114.554 0.014 0.000 2.620 38 T HA -0.188 4.142 4.350 -0.032 0.000 0.267 38 T C 1.527 176.232 174.700 0.008 0.000 1.044 38 T CA 1.521 63.621 62.100 -0.000 0.000 1.161 38 T CB -0.021 68.833 68.868 -0.023 0.000 0.862 38 T HN 0.267 nan 8.240 nan 0.000 0.438 39 E N 0.975 121.190 120.200 0.026 0.000 2.106 39 E HA -0.032 4.298 4.350 -0.032 0.000 0.192 39 E C 2.600 179.241 176.600 0.068 0.000 0.984 39 E CA 1.163 57.593 56.400 0.050 0.000 0.806 39 E CB -0.439 29.315 29.700 0.090 0.000 0.750 39 E HN 0.558 nan 8.360 nan 0.000 0.458 40 A N 2.068 124.956 122.820 0.112 0.000 1.854 40 A HA -0.184 4.117 4.320 -0.032 0.000 0.214 40 A C 2.179 179.773 177.584 0.017 0.000 1.192 40 A CA 1.720 53.831 52.037 0.124 0.000 0.611 40 A CB -0.499 18.588 19.000 0.145 0.000 0.832 40 A HN 0.265 nan 8.150 nan 0.000 0.442 41 R N 0.351 120.863 120.500 0.019 0.000 2.276 41 R HA -0.026 4.295 4.340 -0.032 0.000 0.203 41 R C 1.923 178.210 176.300 -0.022 0.000 1.017 41 R CA 1.061 57.163 56.100 0.002 0.000 1.010 41 R CB -0.431 29.877 30.300 0.014 0.000 0.900 41 R HN 0.604 nan 8.270 nan 0.000 0.469 42 R N 0.730 121.209 120.500 -0.035 0.000 2.235 42 R HA 0.092 4.413 4.340 -0.032 0.000 0.213 42 R C 1.063 177.318 176.300 -0.076 0.000 1.059 42 R CA 1.117 57.188 56.100 -0.048 0.000 0.997 42 R CB -0.038 30.236 30.300 -0.044 0.000 0.884 42 R HN 0.211 nan 8.270 nan 0.000 0.462 43 A N 2.144 124.894 122.820 -0.116 0.000 2.476 43 A HA 0.105 4.405 4.320 -0.032 0.000 0.263 43 A C 1.677 179.203 177.584 -0.097 0.000 1.342 43 A CA -0.385 51.562 52.037 -0.150 0.000 0.926 43 A CB -0.424 18.396 19.000 -0.300 0.000 1.019 43 A HN 0.589 nan 8.150 nan 0.000 0.515 44 R N 0.396 120.860 120.500 -0.060 0.000 2.090 44 R HA -0.031 4.290 4.340 -0.032 0.000 0.219 44 R C 1.911 178.190 176.300 -0.036 0.000 1.100 44 R CA 0.918 56.995 56.100 -0.038 0.000 0.991 44 R CB -0.463 29.825 30.300 -0.021 0.000 0.893 44 R HN 0.451 nan 8.270 nan 0.000 0.443 45 R N 1.208 121.686 120.500 -0.037 0.000 2.189 45 R HA 0.081 4.401 4.340 -0.032 0.000 0.218 45 R C -0.026 176.251 176.300 -0.038 0.000 1.074 45 R CA 0.623 56.703 56.100 -0.032 0.000 0.991 45 R CB -0.146 30.137 30.300 -0.028 0.000 0.883 45 R HN 0.349 nan 8.270 nan 0.000 0.457 50 V N 0.306 120.208 119.914 -0.020 0.000 3.427 50 V HA 0.129 4.229 4.120 -0.032 0.000 0.305 50 V C 1.461 177.596 176.094 0.068 0.000 1.412 50 V CA 0.907 63.216 62.300 0.016 0.000 1.086 50 V CB 1.143 32.973 31.823 0.011 0.000 0.964 50 V HN 0.398 nan 8.190 nan 0.000 0.439 51 G N 0.239 109.120 108.800 0.135 0.000 2.985 51 G HA2 0.328 4.269 3.960 -0.032 0.000 0.209 51 G HA3 0.328 4.269 3.960 -0.032 0.000 0.209 51 G C 1.403 176.335 174.900 0.054 0.000 1.165 51 G CA 0.606 45.843 45.100 0.228 0.000 0.776 51 G HN 0.845 nan 8.290 nan 0.000 0.541 52 G N -0.255 108.580 108.800 0.057 0.000 2.155 52 G HA2 -0.279 3.662 3.960 -0.032 0.000 0.257 52 G HA3 -0.279 3.662 3.960 -0.032 0.000 0.257 52 G C 0.078 174.929 174.900 -0.082 0.000 0.983 52 G CA 0.341 45.425 45.100 -0.027 0.000 0.676 52 G HN 0.709 nan 8.290 nan 0.000 0.528 53 H N 1.322 120.397 119.070 0.007 0.000 2.819 53 H HA 0.452 4.988 4.556 -0.033 0.000 0.303 53 H C -1.956 173.382 175.328 0.015 0.000 1.058 53 H CA -1.212 54.843 56.048 0.012 0.000 1.471 53 H CB 0.625 30.387 29.762 0.000 0.000 1.480 53 H HN 0.199 nan 8.280 nan 0.000 0.517 54 P HA -0.085 nan 4.420 nan 0.000 0.269 54 P C 1.022 178.387 177.300 0.108 0.000 1.209 54 P CA -0.244 62.927 63.100 0.117 0.000 0.776 54 P CB 0.923 32.694 31.700 0.118 0.000 0.876 55 V N -0.308 119.671 119.914 0.107 0.000 2.809 55 V HA -0.011 4.090 4.120 -0.032 0.000 0.256 55 V C 0.665 176.811 176.094 0.086 0.000 1.080 55 V CA 1.639 63.993 62.300 0.089 0.000 1.102 55 V CB -1.052 30.836 31.823 0.108 0.000 0.705 55 V HN 0.664 nan 8.190 nan 0.000 0.475 56 S N 0.178 115.939 115.700 0.102 0.000 2.671 56 S HA 0.488 4.939 4.470 -0.032 0.000 0.277 56 S C 0.596 175.250 174.600 0.091 0.000 1.165 56 S CA -0.396 57.854 58.200 0.084 0.000 0.822 56 S CB 1.724 64.968 63.200 0.072 0.000 1.150 56 S HN 0.547 nan 8.310 nan 0.000 0.479 57 R N -0.002 120.545 120.500 0.078 0.000 2.307 57 R HA 0.184 4.505 4.340 -0.032 0.000 0.199 57 R C 1.648 178.009 176.300 0.101 0.000 1.000 57 R CA 1.031 57.178 56.100 0.078 0.000 1.023 57 R CB -1.093 29.245 30.300 0.064 0.000 0.908 57 R HN 0.710 nan 8.270 nan 0.000 0.473 58 G N 1.066 109.944 108.800 0.129 0.000 2.422 58 G HA2 -0.252 3.688 3.960 -0.032 0.000 0.218 58 G HA3 -0.252 3.688 3.960 -0.032 0.000 0.218 58 G C 1.192 176.301 174.900 0.349 0.000 1.146 58 G CA 1.194 46.436 45.100 0.237 0.000 0.769 58 G HN 0.330 nan 8.290 nan 0.000 0.547 59 T N 1.766 116.460 114.554 0.234 0.000 2.699 59 T HA -0.110 4.220 4.350 -0.032 0.000 0.268 59 T C 2.779 177.391 174.700 -0.146 0.000 1.036 59 T CA 1.675 63.823 62.100 0.079 0.000 1.147 59 T CB -0.394 68.528 68.868 0.090 0.000 0.862 59 T HN 0.400 nan 8.240 nan 0.000 0.446 60 A N 1.561 124.357 122.820 -0.041 0.000 1.933 60 A HA -0.108 4.192 4.320 -0.032 0.000 0.218 60 A C 2.275 179.838 177.584 -0.035 0.000 1.175 60 A CA 1.449 53.456 52.037 -0.051 0.000 0.628 60 A CB -0.395 18.615 19.000 0.018 0.000 0.814 60 A HN 0.470 nan 8.150 nan 0.000 0.444 61 K N -0.982 119.416 120.400 -0.003 0.000 2.057 61 K HA -0.094 4.207 4.320 -0.032 0.000 0.207 61 K C 1.898 178.416 176.600 -0.137 0.000 1.049 61 K CA 1.326 57.597 56.287 -0.027 0.000 0.931 61 K CB -0.339 32.181 32.500 0.033 0.000 0.714 61 K HN 0.384 nan 8.250 nan 0.000 0.440 62 L N 1.716 122.754 121.223 -0.307 0.000 2.056 62 L HA -0.113 4.207 4.340 -0.032 0.000 0.207 62 L C 2.414 179.042 176.870 -0.404 0.000 1.078 62 L CA 1.511 56.013 54.840 -0.564 0.000 0.749 62 L CB -0.471 41.041 42.059 -0.911 0.000 0.901 62 L HN 0.051 nan 8.230 nan 0.000 0.433 63 R N -1.522 118.614 120.500 -0.606 0.000 2.091 63 R HA -0.287 4.034 4.340 -0.032 0.000 0.238 63 R C 2.302 178.557 176.300 -0.075 0.000 1.136 63 R CA 2.242 58.092 56.100 -0.417 0.000 0.959 63 R CB -0.904 29.151 30.300 -0.408 0.000 0.856 63 R HN 0.551 nan 8.270 nan 0.000 0.437 64 W N 1.141 122.339 121.300 -0.170 0.000 2.335 64 W HA -0.206 4.433 4.660 -0.036 0.000 0.311 64 W C 1.772 178.290 176.519 -0.001 0.000 1.213 64 W CA 1.735 59.038 57.345 -0.070 0.000 1.274 64 W CB -0.269 29.148 29.460 -0.071 0.000 1.148 64 W HN 0.090 nan 8.180 nan 0.000 0.498 65 L N -0.765 120.615 121.223 0.261 0.000 2.056 65 L HA -0.235 4.085 4.340 -0.032 0.000 0.207 65 L C 2.255 179.175 176.870 0.083 0.000 1.078 65 L CA 1.160 56.147 54.840 0.245 0.000 0.749 65 L CB -1.266 40.852 42.059 0.097 0.000 0.901 65 L HN -0.150 nan 8.230 nan 0.000 0.433 66 V N -0.189 119.728 119.914 0.005 0.000 2.358 66 V HA -0.282 3.818 4.120 -0.032 0.000 0.246 66 V C 2.424 178.476 176.094 -0.070 0.000 1.047 66 V CA 1.876 64.174 62.300 -0.004 0.000 1.035 66 V CB -0.451 31.443 31.823 0.119 0.000 0.658 66 V HN 0.496 nan 8.190 nan 0.000 0.452 67 E N 0.127 120.271 120.200 -0.093 0.000 2.267 67 E HA -0.218 4.112 4.350 -0.032 0.000 0.197 67 E C 2.008 178.454 176.600 -0.256 0.000 0.998 67 E CA 1.085 57.391 56.400 -0.156 0.000 0.830 67 E CB 0.052 29.646 29.700 -0.177 0.000 0.751 67 E HN 0.509 nan 8.360 nan 0.000 0.491 68 R N -0.548 119.748 120.500 -0.341 0.000 2.468 68 R HA 0.258 4.578 4.340 -0.032 0.000 0.280 68 R C -0.056 175.873 176.300 -0.619 0.000 0.963 68 R CA -0.036 55.764 56.100 -0.500 0.000 1.083 68 R CB 0.377 30.310 30.300 -0.611 0.000 1.200 68 R HN 0.057 nan 8.270 nan 0.000 0.541 69 R N -1.120 119.157 120.500 -0.372 0.000 3.758 69 R HA -0.214 4.107 4.340 -0.032 0.000 0.299 69 R C -0.103 176.001 176.300 -0.326 0.000 1.182 69 R CA 0.604 56.521 56.100 -0.305 0.000 0.809 69 R CB -2.160 27.971 30.300 -0.281 0.000 1.249 69 R HN 0.180 nan 8.270 nan 0.000 0.497 70 F N -0.656 119.228 119.950 -0.111 0.000 2.325 70 F HA 0.094 4.600 4.527 -0.035 0.000 0.299 70 F C 1.409 177.132 175.800 -0.127 0.000 1.090 70 F CA 0.968 58.918 58.000 -0.084 0.000 1.392 70 F CB 0.433 39.419 39.000 -0.024 0.000 1.053 70 F HN 0.049 nan 8.300 nan 0.000 0.521 71 V N -0.124 119.801 119.914 0.018 0.000 2.932 71 V HA 0.445 4.546 4.120 -0.032 0.000 0.307 71 V C -1.411 174.631 176.094 -0.086 0.000 1.147 71 V CA -0.484 61.767 62.300 -0.082 0.000 0.951 71 V CB 2.255 34.011 31.823 -0.111 0.000 1.031 71 V HN 0.072 nan 8.190 nan 0.000 0.426 72 Q N 6.136 125.877 119.800 -0.098 0.000 2.932 72 Q HA 0.382 4.702 4.340 -0.032 0.000 0.248 72 Q C -2.684 173.269 176.000 -0.079 0.000 0.982 72 Q CA -1.738 54.013 55.803 -0.086 0.000 0.730 72 Q CB 1.827 30.514 28.738 -0.086 0.000 1.249 72 Q HN 0.541 nan 8.270 nan 0.000 0.476 73 P HA 0.037 nan 4.420 nan 0.000 0.265 73 P C -0.736 176.528 177.300 -0.059 0.000 1.187 73 P CA 0.541 63.600 63.100 -0.068 0.000 0.766 73 P CB 0.656 32.309 31.700 -0.079 0.000 0.820 74 I N 0.671 121.216 120.570 -0.042 0.000 2.908 74 I HA 0.548 4.698 4.170 -0.032 0.000 0.300 74 I C 0.611 176.716 176.117 -0.020 0.000 1.385 74 I CA -0.104 61.176 61.300 -0.033 0.000 1.004 74 I CB 1.723 39.705 38.000 -0.030 0.000 1.309 74 I HN 0.678 nan 8.210 nan 0.000 0.449 75 G N 5.140 113.928 108.800 -0.019 0.000 2.596 75 G HA2 -0.349 3.592 3.960 -0.032 0.000 0.295 75 G HA3 -0.349 3.592 3.960 -0.032 0.000 0.295 75 G C -0.155 174.739 174.900 -0.010 0.000 1.240 75 G CA 0.585 45.678 45.100 -0.011 0.000 0.985 75 G HN 0.894 nan 8.290 nan 0.000 0.555 76 K N 0.148 120.551 120.400 0.004 0.000 2.316 76 K HA 0.496 4.797 4.320 -0.032 0.000 0.289 76 K C -0.186 176.425 176.600 0.018 0.000 1.070 76 K CA -0.528 55.765 56.287 0.011 0.000 0.928 76 K CB 0.620 33.138 32.500 0.031 0.000 1.039 76 K HN 0.411 nan 8.250 nan 0.000 0.480 77 V N 5.286 125.200 119.914 -0.001 0.000 2.394 77 V HA 0.234 4.334 4.120 -0.032 0.000 0.282 77 V C -0.283 175.807 176.094 -0.007 0.000 1.031 77 V CA -0.885 61.415 62.300 -0.001 0.000 0.881 77 V CB 1.548 33.361 31.823 -0.017 0.000 0.982 77 V HN 0.509 nan 8.190 nan 0.000 0.451 78 V N 3.792 123.709 119.914 0.005 0.000 2.398 78 V HA 0.406 4.507 4.120 -0.032 0.000 0.286 78 V C -0.471 175.573 176.094 -0.082 0.000 1.026 78 V CA -0.397 61.878 62.300 -0.042 0.000 0.868 78 V CB 1.848 33.665 31.823 -0.010 0.000 0.982 78 V HN 0.935 nan 8.190 nan 0.000 0.443 79 D N 4.953 125.291 120.400 -0.103 0.000 2.461 79 D HA 0.386 5.006 4.640 -0.032 0.000 0.240 79 D C -0.520 175.718 176.300 -0.103 0.000 1.094 79 D CA -0.244 53.732 54.000 -0.040 0.000 0.868 79 D CB 0.832 41.639 40.800 0.012 0.000 1.062 79 D HN 0.373 nan 8.370 nan 0.000 0.530 80 L N 2.967 124.100 121.223 -0.150 0.000 2.290 80 L HA 0.494 4.814 4.340 -0.032 0.000 0.284 80 L C 1.384 178.156 176.870 -0.163 0.000 1.078 80 L CA -0.564 54.158 54.840 -0.197 0.000 0.815 80 L CB 1.341 43.183 42.059 -0.362 0.000 1.162 80 L HN 0.714 nan 8.230 nan 0.000 0.435 81 G N 2.144 110.862 108.800 -0.136 0.000 2.324 81 G HA2 -0.272 3.668 3.960 -0.032 0.000 0.292 81 G HA3 -0.272 3.668 3.960 -0.032 0.000 0.292 81 G C 0.805 175.614 174.900 -0.151 0.000 1.079 81 G CA 0.152 45.170 45.100 -0.137 0.000 1.026 81 G HN 1.002 nan 8.290 nan 0.000 0.506 82 C N -0.862 118.373 119.300 -0.107 0.000 2.437 82 C HA 0.471 4.912 4.460 -0.032 0.000 0.283 82 C C 2.710 177.649 174.990 -0.085 0.000 1.424 82 C CA 0.615 59.570 59.018 -0.104 0.000 1.782 82 C CB -1.265 26.423 27.740 -0.087 0.000 1.833 82 C HN 2.465 nan 8.230 nan 0.000 0.532 83 G N 1.471 110.236 108.800 -0.058 0.000 2.634 83 G HA2 -0.357 3.583 3.960 -0.032 0.000 0.309 83 G HA3 -0.357 3.583 3.960 -0.032 0.000 0.309 83 G C 0.968 175.876 174.900 0.012 0.000 1.265 83 G CA 0.798 45.887 45.100 -0.019 0.000 0.998 83 G HN 0.571 nan 8.290 nan 0.000 0.551 84 R N 1.739 122.259 120.500 0.032 0.000 2.235 84 R HA 0.265 4.586 4.340 -0.032 0.000 0.213 84 R C 1.956 178.334 176.300 0.131 0.000 1.059 84 R CA 1.267 57.412 56.100 0.075 0.000 0.997 84 R CB -0.208 30.137 30.300 0.075 0.000 0.884 84 R HN 1.995 nan 8.270 nan 0.000 0.462 85 G N -0.758 108.103 108.800 0.102 0.000 2.151 85 G HA2 -0.174 3.767 3.960 -0.032 0.000 0.156 85 G HA3 -0.174 3.767 3.960 -0.032 0.000 0.156 85 G C 0.702 175.756 174.900 0.257 0.000 1.017 85 G CA -0.120 45.054 45.100 0.124 0.000 0.686 85 G HN 0.425 nan 8.290 nan 0.000 0.503 86 G N -0.165 108.770 108.800 0.225 0.000 2.440 86 G HA2 -0.101 3.839 3.960 -0.032 0.000 0.218 86 G HA3 -0.101 3.839 3.960 -0.032 0.000 0.218 86 G C 1.447 176.615 174.900 0.447 0.000 1.154 86 G CA 1.721 47.004 45.100 0.305 0.000 0.767 86 G HN 0.426 nan 8.290 nan 0.000 0.552 87 W N 1.112 122.476 121.300 0.107 0.000 2.453 87 W HA 0.183 4.821 4.660 -0.036 0.000 0.289 87 W C 2.969 179.550 176.519 0.103 0.000 1.215 87 W CA 0.629 58.042 57.345 0.113 0.000 1.297 87 W CB -0.938 28.558 29.460 0.060 0.000 1.113 87 W HN 0.153 nan 8.180 nan 0.000 0.551 88 S N -0.501 115.344 115.700 0.243 0.000 2.356 88 S HA -0.225 4.226 4.470 -0.032 0.000 0.223 88 S C 1.650 176.241 174.600 -0.015 0.000 1.032 88 S CA 1.553 59.760 58.200 0.012 0.000 1.005 88 S CB -0.765 62.321 63.200 -0.190 0.000 0.867 88 S HN 0.201 nan 8.310 nan 0.000 0.449 89 Y N -0.287 120.114 120.300 0.168 0.000 2.352 89 Y HA -0.056 4.475 4.550 -0.032 0.000 0.292 89 Y C 2.165 178.176 175.900 0.186 0.000 1.136 89 Y CA 0.554 58.750 58.100 0.160 0.000 1.227 89 Y CB -0.611 37.946 38.460 0.163 0.000 0.991 89 Y HN 0.344 nan 8.280 nan 0.000 0.545 90 Y N 0.128 120.565 120.300 0.230 0.000 2.200 90 Y HA -0.138 4.392 4.550 -0.034 0.000 0.290 90 Y C 2.410 178.359 175.900 0.082 0.000 1.137 90 Y CA 0.967 59.150 58.100 0.138 0.000 1.163 90 Y CB -0.669 37.843 38.460 0.087 0.000 0.988 90 Y HN 0.024 nan 8.280 nan 0.000 0.518 91 A N 0.540 123.373 122.820 0.022 0.000 1.940 91 A HA -0.141 4.160 4.320 -0.032 0.000 0.219 91 A C 2.386 179.911 177.584 -0.099 0.000 1.176 91 A CA 1.834 53.818 52.037 -0.089 0.000 0.631 91 A CB -1.467 17.527 19.000 -0.010 0.000 0.814 91 A HN 0.574 nan 8.150 nan 0.000 0.446 92 A N -0.376 122.428 122.820 -0.026 0.000 2.125 92 A HA -0.044 4.256 4.320 -0.032 0.000 0.219 92 A C 2.164 179.758 177.584 0.016 0.000 1.156 92 A CA 2.115 54.145 52.037 -0.012 0.000 0.671 92 A CB -1.070 17.958 19.000 0.047 0.000 0.794 92 A HN 0.822 nan 8.150 nan 0.000 0.459 93 T N -3.359 111.202 114.554 0.012 0.000 3.107 93 T HA 0.316 4.647 4.350 -0.032 0.000 0.249 93 T C 0.607 175.280 174.700 -0.045 0.000 1.096 93 T CA -0.234 61.928 62.100 0.102 0.000 1.012 93 T CB -0.329 68.562 68.868 0.039 0.000 0.977 93 T HN 0.147 nan 8.240 nan 0.000 0.527 94 M N 2.045 121.567 119.600 -0.131 0.000 2.211 94 M HA 0.350 4.810 4.480 -0.032 0.000 0.356 94 M C 1.477 177.743 176.300 -0.056 0.000 1.216 94 M CA -0.334 54.882 55.300 -0.140 0.000 1.134 94 M CB 1.394 33.890 32.600 -0.173 0.000 1.564 94 M HN 0.161 nan 8.290 nan 0.000 0.463 95 K N 2.838 123.207 120.400 -0.052 0.000 2.034 95 K HA -0.212 4.088 4.320 -0.032 0.000 0.214 95 K C 0.833 177.419 176.600 -0.025 0.000 1.051 95 K CA 1.947 58.218 56.287 -0.027 0.000 0.931 95 K CB 0.172 32.648 32.500 -0.040 0.000 0.715 95 K HN 0.621 nan 8.250 nan 0.000 0.446 96 N N 0.371 119.048 118.700 -0.039 0.000 2.270 96 N HA 0.037 4.758 4.740 -0.032 0.000 0.198 96 N C -0.623 174.865 175.510 -0.036 0.000 1.117 96 N CA 0.079 53.108 53.050 -0.035 0.000 0.845 96 N CB 0.686 39.151 38.487 -0.036 0.000 0.980 96 N HN -0.047 nan 8.380 nan 0.000 0.486 97 V N 1.437 121.325 119.914 -0.043 0.000 2.583 97 V HA 0.065 4.165 4.120 -0.032 0.000 0.287 97 V C 1.140 177.206 176.094 -0.046 0.000 1.051 97 V CA 0.175 62.448 62.300 -0.046 0.000 1.010 97 V CB 1.758 33.545 31.823 -0.059 0.000 0.988 97 V HN 0.144 nan 8.190 nan 0.000 0.478 98 Q N 2.285 122.059 119.800 -0.044 0.000 2.391 98 Q HA 0.310 4.630 4.340 -0.032 0.000 0.243 98 Q C 0.414 176.380 176.000 -0.057 0.000 0.874 98 Q CA 0.212 55.986 55.803 -0.048 0.000 0.950 98 Q CB 1.311 30.028 28.738 -0.035 0.000 1.103 98 Q HN 0.820 nan 8.270 nan 0.000 0.544 99 E N 0.041 120.211 120.200 -0.050 0.000 2.363 99 E HA 0.385 4.716 4.350 -0.032 0.000 0.281 99 E C -1.816 174.750 176.600 -0.055 0.000 0.953 99 E CA -0.495 55.872 56.400 -0.054 0.000 0.778 99 E CB 2.344 32.022 29.700 -0.036 0.000 1.220 99 E HN -0.130 nan 8.360 nan 0.000 0.431 100 V N 3.076 122.945 119.914 -0.075 0.000 2.531 100 V HA 0.560 4.660 4.120 -0.032 0.000 0.301 100 V C -0.595 175.421 176.094 -0.130 0.000 1.034 100 V CA -0.803 61.442 62.300 -0.092 0.000 0.865 100 V CB 1.633 33.394 31.823 -0.103 0.000 0.995 100 V HN 0.600 nan 8.190 nan 0.000 0.424 101 R N 3.058 123.465 120.500 -0.155 0.000 2.409 101 R HA 0.720 5.040 4.340 -0.032 0.000 0.313 101 R C -0.154 175.899 176.300 -0.412 0.000 0.953 101 R CA -0.053 55.880 56.100 -0.278 0.000 0.849 101 R CB 1.477 31.649 30.300 -0.214 0.000 1.171 101 R HN 0.904 nan 8.270 nan 0.000 0.458 102 G N 2.967 111.481 108.800 -0.477 0.000 2.388 102 G HA2 0.532 4.472 3.960 -0.032 0.000 0.330 102 G HA3 0.532 4.472 3.960 -0.032 0.000 0.330 102 G C -1.589 172.955 174.900 -0.593 0.000 1.142 102 G CA -0.273 44.581 45.100 -0.410 0.000 0.908 102 G HN 0.430 nan 8.290 nan 0.000 0.473 103 Y N -0.183 120.065 120.300 -0.087 0.000 2.442 103 Y HA 0.726 5.256 4.550 -0.033 0.000 0.344 103 Y C 0.456 176.301 175.900 -0.092 0.000 0.976 103 Y CA -0.817 57.238 58.100 -0.075 0.000 1.040 103 Y CB 2.975 41.386 38.460 -0.081 0.000 1.228 103 Y HN 0.618 nan 8.280 nan 0.000 0.451 104 T N 1.187 115.799 114.554 0.097 0.000 2.889 104 T HA 0.276 4.607 4.350 -0.032 0.000 0.315 104 T C 0.436 175.144 174.700 0.014 0.000 1.291 104 T CA -0.789 61.322 62.100 0.018 0.000 1.028 104 T CB 1.197 70.065 68.868 -0.001 0.000 1.235 104 T HN 0.750 nan 8.240 nan 0.000 0.491 105 K N 1.666 122.047 120.400 -0.033 0.000 2.076 105 K HA 0.485 4.786 4.320 -0.032 0.000 0.204 105 K C 1.374 177.957 176.600 -0.029 0.000 1.051 105 K CA 0.981 57.235 56.287 -0.054 0.000 0.949 105 K CB -0.742 31.670 32.500 -0.147 0.000 0.726 105 K HN 0.982 nan 8.250 nan 0.000 0.443 106 G N 0.684 109.482 108.800 -0.003 0.000 2.575 106 G HA2 0.036 3.977 3.960 -0.032 0.000 0.267 106 G HA3 0.036 3.977 3.960 -0.032 0.000 0.267 106 G C 0.539 175.472 174.900 0.055 0.000 1.264 106 G CA 0.169 45.298 45.100 0.049 0.000 0.935 106 G HN 1.269 nan 8.290 nan 0.000 0.568 107 G N -1.733 107.106 108.800 0.064 0.000 2.828 107 G HA2 0.242 4.182 3.960 -0.032 0.000 0.463 107 G HA3 0.242 4.182 3.960 -0.032 0.000 0.463 107 G C -1.965 173.000 174.900 0.108 0.000 1.394 107 G CA 0.360 45.500 45.100 0.067 0.000 0.862 107 G HN 1.370 nan 8.290 nan 0.000 0.540 108 P HA 0.340 nan 4.420 nan 0.000 0.264 108 P C 1.121 178.506 177.300 0.141 0.000 1.183 108 P CA 2.189 65.344 63.100 0.091 0.000 0.763 108 P CB 0.424 32.165 31.700 0.068 0.000 0.807 109 G N 0.792 109.630 108.800 0.063 0.000 2.184 109 G HA2 -0.202 3.739 3.960 -0.032 0.000 0.264 109 G HA3 -0.202 3.739 3.960 -0.032 0.000 0.264 109 G C 0.158 174.920 174.900 -0.230 0.000 0.975 109 G CA -0.133 44.941 45.100 -0.044 0.000 0.642 109 G HN 0.718 nan 8.290 nan 0.000 0.536 110 H N -0.292 118.789 119.070 0.018 0.000 2.946 110 H HA 0.467 5.004 4.556 -0.033 0.000 0.365 110 H C -0.630 174.705 175.328 0.013 0.000 1.197 110 H CA -0.820 55.237 56.048 0.015 0.000 1.131 110 H CB 1.550 31.322 29.762 0.017 0.000 1.849 110 H HN 0.214 nan 8.280 nan 0.000 0.555 111 E N 1.588 121.866 120.200 0.130 0.000 2.338 111 E HA 0.100 4.431 4.350 -0.032 0.000 0.272 111 E C -0.176 176.467 176.600 0.071 0.000 1.029 111 E CA -0.199 56.245 56.400 0.072 0.000 0.872 111 E CB 0.790 30.519 29.700 0.048 0.000 1.015 111 E HN 0.250 nan 8.360 nan 0.000 0.417 112 E N 3.226 123.460 120.200 0.056 0.000 2.231 112 E HA 0.273 4.604 4.350 -0.032 0.000 0.277 112 E C -2.234 174.395 176.600 0.050 0.000 0.999 112 E CA -2.505 53.925 56.400 0.049 0.000 0.827 112 E CB 0.628 30.354 29.700 0.044 0.000 1.101 112 E HN 0.238 nan 8.360 nan 0.000 0.393 113 P HA -0.004 nan 4.420 nan 0.000 0.262 113 P C -0.372 176.979 177.300 0.085 0.000 1.182 113 P CA 0.712 63.850 63.100 0.063 0.000 0.761 113 P CB 0.317 32.042 31.700 0.041 0.000 0.795 114 M N 3.638 123.314 119.600 0.126 0.000 2.113 114 M HA 0.222 4.683 4.480 -0.032 0.000 0.352 114 M C 0.014 176.416 176.300 0.171 0.000 1.170 114 M CA -0.485 54.881 55.300 0.110 0.000 1.053 114 M CB 0.452 33.104 32.600 0.086 0.000 1.601 114 M HN 0.148 nan 8.290 nan 0.000 0.459 115 L N 5.215 126.497 121.223 0.098 0.000 2.418 115 L HA 0.245 4.565 4.340 -0.032 0.000 0.274 115 L C -0.080 176.758 176.870 -0.053 0.000 1.135 115 L CA 0.102 55.000 54.840 0.096 0.000 0.870 115 L CB 0.156 42.229 42.059 0.024 0.000 1.154 115 L HN 0.615 nan 8.230 nan 0.000 0.462 116 M N 2.927 122.426 119.600 -0.169 0.000 2.716 116 M HA 0.316 4.777 4.480 -0.032 0.000 0.307 116 M C -0.198 175.854 176.300 -0.414 0.000 1.223 116 M CA -0.390 54.658 55.300 -0.421 0.000 0.871 116 M CB 1.870 33.979 32.600 -0.819 0.000 1.739 116 M HN 0.469 nan 8.290 nan 0.000 0.475 117 Q N 0.532 120.097 119.800 -0.392 0.000 2.211 117 Q HA 0.232 4.552 4.340 -0.032 0.000 0.301 117 Q C -0.099 175.894 176.000 -0.011 0.000 0.884 117 Q CA -0.360 55.163 55.803 -0.468 0.000 1.115 117 Q CB 0.558 28.959 28.738 -0.562 0.000 1.217 117 Q HN 0.790 nan 8.270 nan 0.000 0.451 118 S N -0.630 115.072 115.700 0.003 0.000 2.617 118 S HA 0.113 4.564 4.470 -0.032 0.000 0.259 118 S C -0.153 174.639 174.600 0.320 0.000 1.301 118 S CA -0.721 57.557 58.200 0.130 0.000 0.984 118 S CB 0.520 63.739 63.200 0.032 0.000 0.954 118 S HN 0.358 nan 8.310 nan 0.000 0.572 119 Y N 1.268 121.666 120.300 0.164 0.000 2.632 119 Y HA 0.365 4.895 4.550 -0.033 0.000 0.329 119 Y C 1.398 177.373 175.900 0.124 0.000 1.174 119 Y CA 1.076 59.254 58.100 0.130 0.000 1.469 119 Y CB -0.451 38.047 38.460 0.062 0.000 1.242 119 Y HN 1.233 nan 8.280 nan 0.000 0.540 120 G N 5.998 114.420 108.800 -0.630 0.000 2.136 120 G HA2 -0.309 3.632 3.960 -0.032 0.000 0.242 120 G HA3 -0.309 3.632 3.960 -0.032 0.000 0.242 120 G C 0.870 175.674 174.900 -0.160 0.000 0.989 120 G CA 0.344 45.136 45.100 -0.513 0.000 0.682 120 G HN 1.063 nan 8.290 nan 0.000 0.522 121 W N 1.579 122.867 121.300 -0.021 0.000 2.392 121 W HA -0.157 4.483 4.660 -0.033 0.000 0.279 121 W C 1.540 178.085 176.519 0.044 0.000 1.225 121 W CA 1.192 58.614 57.345 0.128 0.000 1.233 121 W CB -0.977 28.564 29.460 0.135 0.000 1.122 121 W HN 0.456 nan 8.180 nan 0.000 0.561 122 N N 3.275 121.526 118.700 -0.748 0.000 2.443 122 N HA -0.219 4.502 4.740 -0.032 0.000 0.184 122 N C 1.510 176.850 175.510 -0.283 0.000 1.037 122 N CA 1.948 54.568 53.050 -0.717 0.000 0.896 122 N CB -1.263 36.664 38.487 -0.933 0.000 0.959 122 N HN 0.619 nan 8.380 nan 0.000 0.442 123 I N -2.875 117.571 120.570 -0.206 0.000 3.956 123 I HA 0.302 4.452 4.170 -0.032 0.000 0.333 123 I C -0.433 175.633 176.117 -0.085 0.000 1.302 123 I CA -0.438 60.782 61.300 -0.133 0.000 1.122 123 I CB 0.335 38.249 38.000 -0.142 0.000 1.013 123 I HN -0.267 nan 8.210 nan 0.000 0.405 124 V N 2.305 122.191 119.914 -0.046 0.000 2.394 124 V HA 0.438 4.539 4.120 -0.032 0.000 0.282 124 V C 0.237 176.302 176.094 -0.050 0.000 1.031 124 V CA -0.112 62.136 62.300 -0.086 0.000 0.881 124 V CB 1.304 33.017 31.823 -0.185 0.000 0.982 124 V HN 0.532 nan 8.190 nan 0.000 0.451 125 T N 2.953 117.447 114.554 -0.100 0.000 2.881 125 T HA 0.759 5.090 4.350 -0.032 0.000 0.291 125 T C -0.815 173.790 174.700 -0.158 0.000 0.990 125 T CA -0.666 61.385 62.100 -0.081 0.000 0.976 125 T CB 1.312 70.145 68.868 -0.058 0.000 0.970 125 T HN 0.405 nan 8.240 nan 0.000 0.438 126 M N 3.081 122.606 119.600 -0.125 0.000 2.243 126 M HA 0.468 4.928 4.480 -0.032 0.000 0.324 126 M C -0.432 175.823 176.300 -0.074 0.000 1.031 126 M CA -0.691 54.519 55.300 -0.150 0.000 0.949 126 M CB 2.503 35.032 32.600 -0.117 0.000 1.615 126 M HN 0.442 nan 8.290 nan 0.000 0.430 127 K N 1.709 122.069 120.400 -0.067 0.000 2.274 127 K HA 0.502 4.803 4.320 -0.032 0.000 0.262 127 K C -0.607 176.050 176.600 0.095 0.000 0.961 127 K CA -0.382 55.940 56.287 0.058 0.000 0.833 127 K CB 2.328 34.929 32.500 0.168 0.000 1.102 127 K HN 0.608 nan 8.250 nan 0.000 0.436 128 S N 0.357 116.098 115.700 0.069 0.000 2.707 128 S HA 0.499 4.950 4.470 -0.032 0.000 0.276 128 S C 0.834 175.472 174.600 0.063 0.000 1.179 128 S CA 0.693 58.929 58.200 0.060 0.000 0.992 128 S CB 0.773 63.999 63.200 0.044 0.000 1.030 128 S HN 0.895 nan 8.310 nan 0.000 0.554 129 G N 0.142 108.968 108.800 0.043 0.000 2.176 129 G HA2 -0.180 3.761 3.960 -0.032 0.000 0.252 129 G HA3 -0.180 3.761 3.960 -0.032 0.000 0.252 129 G C -0.246 174.676 174.900 0.037 0.000 1.024 129 G CA 0.263 45.383 45.100 0.033 0.000 0.755 129 G HN 0.928 nan 8.290 nan 0.000 0.507 130 V N 0.864 120.805 119.914 0.045 0.000 2.350 130 V HA 0.418 4.519 4.120 -0.032 0.000 0.285 130 V C -0.226 175.874 176.094 0.010 0.000 1.014 130 V CA -1.023 61.298 62.300 0.035 0.000 0.831 130 V CB 1.774 33.632 31.823 0.059 0.000 1.000 130 V HN 0.338 nan 8.190 nan 0.000 0.433 131 D N 3.761 124.188 120.400 0.044 0.000 2.316 131 D HA 0.147 4.767 4.640 -0.032 0.000 0.245 131 D C 1.098 177.407 176.300 0.014 0.000 1.171 131 D CA -0.206 53.829 54.000 0.059 0.000 0.856 131 D CB 2.088 43.038 40.800 0.251 0.000 1.090 131 D HN 0.413 nan 8.370 nan 0.000 0.476 132 V N 2.470 122.271 119.914 -0.188 0.000 2.970 132 V HA -0.083 4.018 4.120 -0.032 0.000 0.260 132 V C 1.659 177.637 176.094 -0.193 0.000 1.100 132 V CA 0.844 63.018 62.300 -0.210 0.000 1.122 132 V CB -1.047 30.582 31.823 -0.324 0.000 0.721 132 V HN 0.322 nan 8.190 nan 0.000 0.483 133 F N 0.136 120.027 119.950 -0.098 0.000 2.604 133 F HA 0.169 4.675 4.527 -0.036 0.000 0.298 133 F C 1.586 177.097 175.800 -0.482 0.000 1.131 133 F CA 0.727 58.546 58.000 -0.301 0.000 1.457 133 F CB -0.722 38.006 39.000 -0.454 0.000 1.095 133 F HN 0.267 nan 8.300 nan 0.000 0.574 134 Y N -1.076 119.311 120.300 0.145 0.000 2.557 134 Y HA 0.255 4.787 4.550 -0.029 0.000 0.247 134 Y C 0.594 176.511 175.900 0.029 0.000 1.164 134 Y CA -0.992 57.156 58.100 0.079 0.000 1.218 134 Y CB 0.121 38.616 38.460 0.059 0.000 1.210 134 Y HN -0.306 nan 8.280 nan 0.000 0.529 135 K N 3.306 123.779 120.400 0.122 0.000 2.253 135 K HA 0.338 4.639 4.320 -0.032 0.000 0.277 135 K C -2.834 173.775 176.600 0.014 0.000 1.053 135 K CA -2.393 53.924 56.287 0.050 0.000 0.892 135 K CB 0.480 32.984 32.500 0.006 0.000 1.102 135 K HN -0.132 nan 8.250 nan 0.000 0.469 136 P HA 0.034 nan 4.420 nan 0.000 0.268 136 P C -0.583 176.479 177.300 -0.398 0.000 1.205 136 P CA -0.166 62.833 63.100 -0.168 0.000 0.771 136 P CB 0.851 32.476 31.700 -0.125 0.000 0.858 137 S N 1.216 116.504 115.700 -0.687 0.000 2.576 137 S HA 0.128 4.579 4.470 -0.032 0.000 0.272 137 S C 0.273 174.331 174.600 -0.903 0.000 1.352 137 S CA -0.160 57.174 58.200 -1.444 0.000 1.021 137 S CB 0.126 62.582 63.200 -1.239 0.000 0.887 137 S HN 0.425 nan 8.310 nan 0.000 0.542 138 E N 0.143 119.770 120.200 -0.954 0.000 2.416 138 E HA 0.417 4.748 4.350 -0.032 0.000 0.273 138 E C -1.179 175.380 176.600 -0.069 0.000 0.935 138 E CA -0.915 55.330 56.400 -0.259 0.000 0.784 138 E CB 1.121 30.843 29.700 0.036 0.000 1.301 138 E HN 0.271 nan 8.360 nan 0.000 0.454 139 I N 1.922 122.495 120.570 0.005 0.000 2.692 139 I HA 0.080 4.230 4.170 -0.032 0.000 0.284 139 I C 0.320 176.513 176.117 0.127 0.000 1.159 139 I CA 0.860 62.193 61.300 0.054 0.000 1.423 139 I CB 0.467 38.487 38.000 0.033 0.000 1.380 139 I HN 0.523 nan 8.210 nan 0.000 0.580 140 S N 3.174 118.955 115.700 0.136 0.000 2.607 140 S HA 0.499 4.949 4.470 -0.032 0.000 0.273 140 S C -0.246 174.409 174.600 0.091 0.000 1.148 140 S CA -0.816 57.464 58.200 0.132 0.000 0.833 140 S CB 1.867 65.181 63.200 0.189 0.000 1.130 140 S HN 0.555 nan 8.310 nan 0.000 0.470 141 D N 0.813 121.254 120.400 0.067 0.000 2.338 141 D HA 0.175 4.796 4.640 -0.032 0.000 0.208 141 D C -0.152 176.177 176.300 0.047 0.000 0.997 141 D CA 0.960 54.990 54.000 0.050 0.000 0.880 141 D CB 0.448 41.265 40.800 0.028 0.000 0.980 141 D HN 0.617 nan 8.370 nan 0.000 0.509 142 T N 1.325 115.907 114.554 0.045 0.000 2.879 142 T HA 0.437 4.768 4.350 -0.032 0.000 0.290 142 T C -0.820 173.912 174.700 0.053 0.000 0.993 142 T CA -0.548 61.575 62.100 0.039 0.000 0.975 142 T CB 2.315 71.186 68.868 0.004 0.000 0.981 142 T HN -0.139 nan 8.240 nan 0.000 0.439 143 L N 4.956 126.222 121.223 0.072 0.000 2.298 143 L HA 0.645 4.966 4.340 -0.032 0.000 0.284 143 L C -1.352 175.557 176.870 0.064 0.000 1.013 143 L CA -0.510 54.355 54.840 0.041 0.000 0.824 143 L CB 0.504 42.572 42.059 0.015 0.000 1.221 143 L HN 0.586 nan 8.230 nan 0.000 0.418 144 L N 4.834 126.099 121.223 0.070 0.000 2.334 144 L HA 0.690 5.011 4.340 -0.032 0.000 0.276 144 L C -0.724 176.255 176.870 0.182 0.000 1.014 144 L CA -0.696 54.277 54.840 0.221 0.000 0.815 144 L CB 1.896 44.164 42.059 0.348 0.000 1.268 144 L HN 0.681 nan 8.230 nan 0.000 0.428 145 C N 1.517 121.001 119.300 0.307 0.000 2.752 145 C HA 0.397 4.837 4.460 -0.032 0.000 0.360 145 C C -0.458 174.604 174.990 0.120 0.000 1.081 145 C CA -0.445 58.632 59.018 0.098 0.000 1.272 145 C CB 1.310 29.050 27.740 0.000 0.000 1.754 145 C HN 0.925 nan 8.230 nan 0.000 0.483 146 D N 4.008 124.308 120.400 -0.166 0.000 2.720 146 D HA 0.391 5.011 4.640 -0.032 0.000 0.285 146 D C -0.003 176.194 176.300 -0.173 0.000 1.359 146 D CA 0.053 53.877 54.000 -0.294 0.000 0.818 146 D CB 0.026 40.228 40.800 -0.997 0.000 1.108 146 D HN 0.645 nan 8.370 nan 0.000 0.474 147 I N 0.302 120.815 120.570 -0.096 0.000 2.396 147 I HA 0.602 4.753 4.170 -0.032 0.000 0.292 147 I C 0.638 176.750 176.117 -0.008 0.000 0.999 147 I CA -0.350 60.913 61.300 -0.062 0.000 1.310 147 I CB 1.860 39.808 38.000 -0.087 0.000 1.404 147 I HN 0.121 nan 8.210 nan 0.000 0.496 148 G N 5.163 113.973 108.800 0.016 0.000 1.788 148 G HA2 0.108 4.049 3.960 -0.032 0.000 0.267 148 G HA3 0.108 4.049 3.960 -0.032 0.000 0.267 148 G C -1.180 173.749 174.900 0.049 0.000 1.786 148 G CA -0.789 44.333 45.100 0.037 0.000 0.915 148 G HN 0.575 nan 8.290 nan 0.000 0.625 149 E N 1.767 122.009 120.200 0.070 0.000 2.194 149 E HA 0.395 4.725 4.350 -0.032 0.000 0.284 149 E C 0.979 177.615 176.600 0.059 0.000 1.035 149 E CA -0.325 56.118 56.400 0.071 0.000 0.836 149 E CB 1.433 31.188 29.700 0.091 0.000 1.070 149 E HN 0.615 nan 8.360 nan 0.000 0.401 150 S N 2.561 118.298 115.700 0.061 0.000 2.579 150 S HA 0.241 4.691 4.470 -0.032 0.000 0.275 150 S C 0.103 174.733 174.600 0.050 0.000 1.345 150 S CA -0.638 57.604 58.200 0.070 0.000 1.031 150 S CB 1.422 64.674 63.200 0.086 0.000 0.892 150 S HN 0.369 nan 8.310 nan 0.000 0.529 151 S N 1.084 116.815 115.700 0.051 0.000 2.541 151 S HA 0.569 5.019 4.470 -0.032 0.000 0.271 151 S C -2.338 172.276 174.600 0.024 0.000 1.133 151 S CA -1.473 56.743 58.200 0.027 0.000 0.876 151 S CB 1.683 64.895 63.200 0.021 0.000 1.105 151 S HN 0.584 nan 8.310 nan 0.000 0.470 152 P HA -0.002 nan 4.420 nan 0.000 0.222 152 P C 0.450 177.747 177.300 -0.004 0.000 1.147 152 P CA 0.546 63.629 63.100 -0.029 0.000 0.790 152 P CB -0.046 31.620 31.700 -0.056 0.000 0.780 153 S N -0.620 115.086 115.700 0.010 0.000 2.439 153 S HA 0.477 4.927 4.470 -0.032 0.000 0.282 153 S C 1.434 176.059 174.600 0.042 0.000 1.170 153 S CA -0.209 58.002 58.200 0.019 0.000 1.054 153 S CB 0.392 63.595 63.200 0.005 0.000 0.956 153 S HN 0.093 nan 8.310 nan 0.000 0.490 154 A N 4.831 127.697 122.820 0.077 0.000 1.972 154 A HA -0.041 4.260 4.320 -0.032 0.000 0.219 154 A C 1.823 179.408 177.584 0.002 0.000 1.169 154 A CA 1.631 53.720 52.037 0.086 0.000 0.635 154 A CB -0.588 18.540 19.000 0.214 0.000 0.810 154 A HN 0.818 nan 8.150 nan 0.000 0.446 155 E N 0.085 120.290 120.200 0.008 0.000 2.106 155 E HA -0.089 4.241 4.350 -0.032 0.000 0.192 155 E C 1.760 178.345 176.600 -0.025 0.000 0.984 155 E CA 1.127 57.519 56.400 -0.014 0.000 0.806 155 E CB -0.333 29.364 29.700 -0.005 0.000 0.750 155 E HN 0.716 nan 8.360 nan 0.000 0.458 156 I N 0.813 121.374 120.570 -0.015 0.000 2.252 156 I HA -0.234 3.916 4.170 -0.032 0.000 0.245 156 I C 2.111 178.213 176.117 -0.025 0.000 1.102 156 I CA 1.164 62.453 61.300 -0.018 0.000 1.385 156 I CB -0.235 37.761 38.000 -0.007 0.000 1.064 156 I HN 0.115 nan 8.210 nan 0.000 0.414 157 E N 0.579 120.766 120.200 -0.021 0.000 2.077 157 E HA -0.286 4.045 4.350 -0.032 0.000 0.193 157 E C 2.048 178.603 176.600 -0.076 0.000 0.989 157 E CA 1.246 57.626 56.400 -0.034 0.000 0.800 157 E CB -0.139 29.547 29.700 -0.022 0.000 0.746 157 E HN 0.461 nan 8.360 nan 0.000 0.452 158 E N 0.724 120.863 120.200 -0.103 0.000 2.065 158 E HA -0.280 4.050 4.350 -0.032 0.000 0.201 158 E C 2.178 178.729 176.600 -0.082 0.000 1.016 158 E CA 1.305 57.635 56.400 -0.116 0.000 0.818 158 E CB 0.144 29.780 29.700 -0.106 0.000 0.749 158 E HN 0.140 nan 8.360 nan 0.000 0.453 159 Q N 0.169 119.930 119.800 -0.066 0.000 2.084 159 Q HA -0.148 4.173 4.340 -0.032 0.000 0.202 159 Q C 2.274 178.229 176.000 -0.075 0.000 0.978 159 Q CA 1.342 57.105 55.803 -0.067 0.000 0.844 159 Q CB -0.314 28.387 28.738 -0.062 0.000 0.898 159 Q HN 0.325 nan 8.270 nan 0.000 0.426 160 R N -0.332 120.132 120.500 -0.059 0.000 2.081 160 R HA -0.073 4.248 4.340 -0.032 0.000 0.235 160 R C 2.360 178.652 176.300 -0.013 0.000 1.131 160 R CA 1.655 57.730 56.100 -0.043 0.000 0.960 160 R CB -0.315 29.982 30.300 -0.005 0.000 0.856 160 R HN 0.219 nan 8.270 nan 0.000 0.436 161 T N 1.429 115.967 114.554 -0.027 0.000 2.777 161 T HA -0.051 4.279 4.350 -0.032 0.000 0.266 161 T C 1.847 176.540 174.700 -0.011 0.000 1.040 161 T CA 0.922 63.010 62.100 -0.019 0.000 1.141 161 T CB -0.088 68.739 68.868 -0.069 0.000 0.868 161 T HN 0.121 nan 8.240 nan 0.000 0.444 162 L N 0.437 121.637 121.223 -0.038 0.000 2.141 162 L HA -0.020 4.301 4.340 -0.032 0.000 0.209 162 L C 2.860 179.721 176.870 -0.015 0.000 1.094 162 L CA 1.129 55.950 54.840 -0.031 0.000 0.763 162 L CB -0.423 41.607 42.059 -0.049 0.000 0.908 162 L HN 0.142 nan 8.230 nan 0.000 0.437 163 R N 0.609 121.081 120.500 -0.047 0.000 2.092 163 R HA -0.124 4.196 4.340 -0.032 0.000 0.231 163 R C 2.290 178.655 176.300 0.108 0.000 1.119 163 R CA 1.270 57.314 56.100 -0.094 0.000 0.970 163 R CB -0.136 29.964 30.300 -0.333 0.000 0.864 163 R HN 0.297 nan 8.270 nan 0.000 0.440 164 I N 0.762 121.450 120.570 0.196 0.000 2.252 164 I HA -0.297 3.854 4.170 -0.032 0.000 0.245 164 I C 2.167 178.401 176.117 0.194 0.000 1.102 164 I CA 1.095 62.569 61.300 0.289 0.000 1.385 164 I CB -0.151 37.967 38.000 0.196 0.000 1.064 164 I HN 0.220 nan 8.210 nan 0.000 0.414 165 L N 0.298 121.602 121.223 0.135 0.000 2.046 165 L HA -0.237 4.084 4.340 -0.032 0.000 0.208 165 L C 2.610 179.567 176.870 0.145 0.000 1.077 165 L CA 1.497 56.418 54.840 0.135 0.000 0.747 165 L CB -0.577 41.523 42.059 0.069 0.000 0.896 165 L HN 0.319 nan 8.230 nan 0.000 0.432 166 E N 0.026 120.294 120.200 0.113 0.000 2.085 166 E HA -0.289 4.041 4.350 -0.032 0.000 0.194 166 E C 2.300 178.988 176.600 0.147 0.000 0.994 166 E CA 1.323 57.787 56.400 0.107 0.000 0.801 166 E CB -0.019 29.716 29.700 0.057 0.000 0.743 166 E HN 0.304 nan 8.360 nan 0.000 0.453 167 M N 1.055 120.774 119.600 0.199 0.000 2.156 167 M HA -0.114 4.347 4.480 -0.032 0.000 0.264 167 M C 2.312 178.783 176.300 0.286 0.000 1.067 167 M CA 1.457 56.906 55.300 0.250 0.000 1.131 167 M CB -0.339 32.463 32.600 0.338 0.000 1.368 167 M HN 0.200 nan 8.290 nan 0.000 0.416 168 V N -2.066 117.981 119.914 0.222 0.000 2.667 168 V HA -0.084 4.017 4.120 -0.032 0.000 0.252 168 V C 2.146 178.322 176.094 0.137 0.000 1.065 168 V CA 1.793 64.206 62.300 0.189 0.000 1.083 168 V CB -1.408 30.464 31.823 0.082 0.000 0.692 168 V HN 0.403 nan 8.190 nan 0.000 0.468 169 S N 1.196 116.984 115.700 0.148 0.000 2.387 169 S HA -0.226 4.224 4.470 -0.032 0.000 0.230 169 S C 1.631 176.294 174.600 0.104 0.000 1.035 169 S CA 1.997 60.287 58.200 0.149 0.000 1.014 169 S CB -0.585 62.773 63.200 0.263 0.000 0.836 169 S HN 0.725 nan 8.310 nan 0.000 0.466 170 D N 0.240 120.701 120.400 0.101 0.000 2.117 170 D HA -0.086 4.535 4.640 -0.032 0.000 0.197 170 D C 1.497 177.740 176.300 -0.095 0.000 0.987 170 D CA 0.884 54.876 54.000 -0.013 0.000 0.829 170 D CB -0.298 40.441 40.800 -0.102 0.000 0.961 170 D HN 0.547 nan 8.370 nan 0.000 0.460 171 W N 0.367 121.617 121.300 -0.083 0.000 2.418 171 W HA 0.001 4.637 4.660 -0.039 0.000 0.292 171 W C 2.053 178.460 176.519 -0.187 0.000 1.213 171 W CA -0.116 57.167 57.345 -0.103 0.000 1.283 171 W CB -0.548 28.856 29.460 -0.093 0.000 1.119 171 W HN -0.047 nan 8.180 nan 0.000 0.542 172 L N 0.571 121.694 121.223 -0.167 0.000 2.141 172 L HA -0.171 4.149 4.340 -0.032 0.000 0.209 172 L C 2.635 179.302 176.870 -0.338 0.000 1.094 172 L CA 2.173 56.657 54.840 -0.593 0.000 0.763 172 L CB -1.623 39.481 42.059 -1.591 0.000 0.908 172 L HN 0.076 nan 8.230 nan 0.000 0.437 173 S N -1.431 114.240 115.700 -0.047 0.000 2.469 173 S HA -0.171 4.280 4.470 -0.032 0.000 0.238 173 S C 1.975 176.642 174.600 0.112 0.000 0.998 173 S CA 0.481 58.823 58.200 0.238 0.000 0.957 173 S CB -0.304 63.034 63.200 0.231 0.000 0.764 173 S HN 0.214 nan 8.310 nan 0.000 0.514 174 R N 1.123 121.645 120.500 0.036 0.000 2.323 174 R HA 0.298 4.618 4.340 -0.032 0.000 0.198 174 R C 1.584 177.918 176.300 0.057 0.000 0.988 174 R CA 0.413 56.529 56.100 0.028 0.000 1.041 174 R CB -0.777 29.522 30.300 -0.002 0.000 0.926 174 R HN 0.663 nan 8.270 nan 0.000 0.476 175 G N -0.199 108.648 108.800 0.078 0.000 2.131 175 G HA2 -0.180 3.761 3.960 -0.032 0.000 0.223 175 G HA3 -0.180 3.761 3.960 -0.032 0.000 0.223 175 G C -2.066 172.888 174.900 0.091 0.000 0.990 175 G CA -0.179 44.979 45.100 0.096 0.000 0.671 175 G HN 0.266 nan 8.290 nan 0.000 0.521 176 P HA 0.280 nan 4.420 nan 0.000 0.271 176 P C 0.623 178.013 177.300 0.149 0.000 1.233 176 P CA 0.107 63.266 63.100 0.099 0.000 0.764 176 P CB 1.079 32.837 31.700 0.097 0.000 0.825 177 K N 1.163 121.631 120.400 0.113 0.000 2.305 177 K HA 0.037 4.338 4.320 -0.032 0.000 0.199 177 K C 0.554 177.167 176.600 0.023 0.000 1.047 177 K CA 0.679 57.029 56.287 0.106 0.000 0.976 177 K CB 0.343 32.876 32.500 0.056 0.000 0.765 177 K HN 0.503 nan 8.250 nan 0.000 0.474 178 E N 0.965 121.168 120.200 0.005 0.000 2.151 178 E HA 0.270 4.600 4.350 -0.032 0.000 0.275 178 E C -0.683 175.901 176.600 -0.028 0.000 0.936 178 E CA -0.483 55.849 56.400 -0.113 0.000 0.777 178 E CB 1.136 30.790 29.700 -0.077 0.000 1.108 178 E HN -0.018 nan 8.360 nan 0.000 0.401 179 F N -0.565 119.307 119.950 -0.130 0.000 2.668 179 F HA 0.640 5.146 4.527 -0.035 0.000 0.309 179 F C -1.091 174.618 175.800 -0.151 0.000 1.117 179 F CA -1.404 56.494 58.000 -0.170 0.000 0.951 179 F CB 1.278 40.102 39.000 -0.293 0.000 1.323 179 F HN 0.347 nan 8.300 nan 0.000 0.451 180 C N 3.691 123.096 119.300 0.175 0.000 2.789 180 C HA 0.795 5.236 4.460 -0.032 0.000 0.367 180 C C -1.424 173.786 174.990 0.366 0.000 1.062 180 C CA -0.492 58.634 59.018 0.180 0.000 1.297 180 C CB -0.375 27.340 27.740 -0.041 0.000 1.794 180 C HN 0.784 nan 8.230 nan 0.000 0.474 181 I N 5.278 126.109 120.570 0.434 0.000 2.447 181 I HA 0.379 4.530 4.170 -0.032 0.000 0.287 181 I C -0.141 176.214 176.117 0.397 0.000 1.023 181 I CA -0.466 61.073 61.300 0.398 0.000 1.083 181 I CB 1.722 39.904 38.000 0.304 0.000 1.245 181 I HN 0.570 nan 8.210 nan 0.000 0.434 182 K N 6.825 127.386 120.400 0.268 0.000 2.379 182 K HA 0.301 4.602 4.320 -0.032 0.000 0.284 182 K C -0.753 175.804 176.600 -0.072 0.000 1.044 182 K CA -0.231 55.961 56.287 -0.158 0.000 0.974 182 K CB 0.596 33.005 32.500 -0.152 0.000 0.962 182 K HN 0.446 nan 8.250 nan 0.000 0.474 183 I N 7.422 127.909 120.570 -0.140 0.000 2.330 183 I HA 0.001 4.151 4.170 -0.032 0.000 0.286 183 I C 0.926 176.980 176.117 -0.105 0.000 1.025 183 I CA -0.454 60.808 61.300 -0.063 0.000 1.197 183 I CB 0.684 38.668 38.000 -0.027 0.000 1.358 183 I HN 0.779 nan 8.210 nan 0.000 0.467 184 L N 6.771 127.949 121.223 -0.075 0.000 1.994 184 L HA -0.066 4.255 4.340 -0.032 0.000 0.208 184 L C 1.099 177.931 176.870 -0.063 0.000 1.071 184 L CA 2.027 56.836 54.840 -0.051 0.000 0.745 184 L CB 0.014 42.060 42.059 -0.022 0.000 0.892 184 L HN 0.715 nan 8.230 nan 0.000 0.431 185 C N 1.859 121.066 119.300 -0.156 0.000 2.816 185 C HA 0.501 4.942 4.460 -0.032 0.000 0.255 185 C C -1.433 173.288 174.990 -0.449 0.000 1.141 185 C CA -1.373 57.420 59.018 -0.374 0.000 1.554 185 C CB -0.117 27.381 27.740 -0.403 0.000 1.778 185 C HN 0.427 nan 8.230 nan 0.000 0.429 186 P HA -0.037 nan 4.420 nan 0.000 0.241 186 P C 0.494 177.664 177.300 -0.216 0.000 1.191 186 P CA 1.023 63.994 63.100 -0.215 0.000 0.771 186 P CB -0.255 31.394 31.700 -0.085 0.000 0.929 187 Y N -3.509 116.640 120.300 -0.251 0.000 2.462 187 Y HA 0.408 4.939 4.550 -0.031 0.000 0.261 187 Y C 0.952 176.782 175.900 -0.116 0.000 1.146 187 Y CA -0.867 57.098 58.100 -0.225 0.000 1.283 187 Y CB -0.760 37.472 38.460 -0.381 0.000 1.090 187 Y HN -0.281 nan 8.280 nan 0.000 0.526 188 M N 2.598 122.028 119.600 -0.282 0.000 2.211 188 M HA 0.208 4.669 4.480 -0.032 0.000 0.356 188 M C -1.601 174.655 176.300 -0.074 0.000 1.216 188 M CA -2.656 52.567 55.300 -0.128 0.000 1.134 188 M CB 0.812 33.289 32.600 -0.205 0.000 1.564 188 M HN -0.044 nan 8.290 nan 0.000 0.463 189 P HA -0.206 nan 4.420 nan 0.000 0.217 189 P C 0.941 178.217 177.300 -0.040 0.000 1.158 189 P CA 1.887 64.974 63.100 -0.021 0.000 0.887 189 P CB 0.094 31.791 31.700 -0.006 0.000 0.792 190 K N -0.823 119.548 120.400 -0.047 0.000 2.097 190 K HA -0.076 4.224 4.320 -0.032 0.000 0.206 190 K C 1.954 178.513 176.600 -0.069 0.000 1.049 190 K CA 1.203 57.459 56.287 -0.052 0.000 0.933 190 K CB -0.763 31.707 32.500 -0.049 0.000 0.717 190 K HN 0.049 nan 8.250 nan 0.000 0.442 191 V N 1.692 121.550 119.914 -0.093 0.000 2.358 191 V HA -0.212 3.889 4.120 -0.032 0.000 0.246 191 V C 2.164 178.191 176.094 -0.113 0.000 1.047 191 V CA 1.467 63.700 62.300 -0.113 0.000 1.035 191 V CB -0.367 31.364 31.823 -0.154 0.000 0.658 191 V HN 0.255 nan 8.190 nan 0.000 0.452 192 I N -0.099 120.414 120.570 -0.096 0.000 2.208 192 I HA -0.268 3.883 4.170 -0.032 0.000 0.245 192 I C 2.607 178.678 176.117 -0.078 0.000 1.097 192 I CA 1.704 62.956 61.300 -0.081 0.000 1.363 192 I CB -0.386 37.586 38.000 -0.046 0.000 1.051 192 I HN 0.392 nan 8.210 nan 0.000 0.413 193 E N 0.602 120.764 120.200 -0.063 0.000 2.058 193 E HA -0.314 4.017 4.350 -0.032 0.000 0.194 193 E C 2.113 178.672 176.600 -0.068 0.000 0.997 193 E CA 1.501 57.868 56.400 -0.054 0.000 0.801 193 E CB -0.081 29.595 29.700 -0.041 0.000 0.746 193 E HN 0.233 nan 8.360 nan 0.000 0.450 194 K N 1.221 121.574 120.400 -0.079 0.000 2.026 194 K HA -0.121 4.180 4.320 -0.032 0.000 0.208 194 K C 2.009 178.524 176.600 -0.142 0.000 1.048 194 K CA 0.988 57.224 56.287 -0.085 0.000 0.929 194 K CB -0.328 32.127 32.500 -0.074 0.000 0.713 194 K HN 0.046 nan 8.250 nan 0.000 0.439 195 L N 0.597 121.700 121.223 -0.199 0.000 2.042 195 L HA -0.214 4.107 4.340 -0.032 0.000 0.210 195 L C 2.301 179.012 176.870 -0.265 0.000 1.076 195 L CA 1.711 56.348 54.840 -0.339 0.000 0.749 195 L CB -0.422 41.441 42.059 -0.327 0.000 0.893 195 L HN 0.342 nan 8.230 nan 0.000 0.432 196 E N -0.496 119.616 120.200 -0.147 0.000 2.110 196 E HA -0.172 4.159 4.350 -0.032 0.000 0.193 196 E C 2.262 178.826 176.600 -0.061 0.000 0.988 196 E CA 1.493 57.843 56.400 -0.084 0.000 0.804 196 E CB -0.003 29.667 29.700 -0.050 0.000 0.745 196 E HN 0.432 nan 8.360 nan 0.000 0.458 197 S N 0.991 116.651 115.700 -0.066 0.000 2.371 197 S HA -0.063 4.387 4.470 -0.032 0.000 0.224 197 S C 2.055 176.631 174.600 -0.040 0.000 1.029 197 S CA 0.687 58.859 58.200 -0.047 0.000 0.978 197 S CB -0.150 63.025 63.200 -0.041 0.000 0.833 197 S HN 0.167 nan 8.310 nan 0.000 0.466 198 L N 1.397 122.591 121.223 -0.049 0.000 2.141 198 L HA -0.097 4.223 4.340 -0.032 0.000 0.209 198 L C 2.848 179.842 176.870 0.206 0.000 1.094 198 L CA 1.087 55.971 54.840 0.074 0.000 0.763 198 L CB -0.483 41.572 42.059 -0.007 0.000 0.908 198 L HN 0.386 nan 8.230 nan 0.000 0.437 199 Q N 0.430 120.259 119.800 0.047 0.000 2.079 199 Q HA -0.190 4.131 4.340 -0.032 0.000 0.200 199 Q C 2.344 178.462 176.000 0.197 0.000 0.974 199 Q CA 1.333 57.267 55.803 0.218 0.000 0.840 199 Q CB 0.123 28.909 28.738 0.080 0.000 0.898 199 Q HN 0.416 nan 8.270 nan 0.000 0.430 200 R N -0.293 120.255 120.500 0.079 0.000 2.115 200 R HA -0.087 4.233 4.340 -0.032 0.000 0.230 200 R C 2.402 178.703 176.300 0.003 0.000 1.111 200 R CA 1.170 57.296 56.100 0.043 0.000 0.976 200 R CB -0.116 30.187 30.300 0.005 0.000 0.870 200 R HN 0.183 nan 8.270 nan 0.000 0.445 201 R N -0.491 119.967 120.500 -0.070 0.000 2.080 201 R HA -0.016 4.304 4.340 -0.032 0.000 0.222 201 R C 0.868 176.964 176.300 -0.339 0.000 1.107 201 R CA 1.175 57.085 56.100 -0.316 0.000 0.980 201 R CB 0.229 30.168 30.300 -0.602 0.000 0.879 201 R HN 0.105 nan 8.270 nan 0.000 0.439 202 F N -0.650 119.447 119.950 0.245 0.000 2.746 202 F HA 0.396 4.936 4.527 0.021 0.000 0.313 202 F C 1.078 177.111 175.800 0.389 0.000 1.095 202 F CA 0.493 58.649 58.000 0.260 0.000 1.224 202 F CB 0.910 39.994 39.000 0.140 0.000 1.060 202 F HN 0.301 nan 8.300 nan 0.000 0.584 203 G N 0.287 109.415 108.800 0.547 0.000 2.568 203 G HA2 0.326 4.267 3.960 -0.032 0.000 0.222 203 G HA3 0.326 4.267 3.960 -0.032 0.000 0.222 203 G C 0.327 175.642 174.900 0.693 0.000 1.321 203 G CA -0.394 44.995 45.100 0.482 0.000 0.893 203 G HN 1.265 nan 8.290 nan 0.000 0.569 204 G N -2.152 106.926 108.800 0.463 0.000 2.725 204 G HA2 0.564 4.504 3.960 -0.032 0.000 0.220 204 G HA3 0.564 4.504 3.960 -0.032 0.000 0.220 204 G C 0.940 176.141 174.900 0.502 0.000 1.357 204 G CA 0.738 46.101 45.100 0.438 0.000 0.866 204 G HN 2.965 nan 8.290 nan 0.000 0.548 205 G N -2.164 106.948 108.800 0.519 0.000 2.608 205 G HA2 0.692 4.633 3.960 -0.032 0.000 0.291 205 G HA3 0.692 4.633 3.960 -0.032 0.000 0.291 205 G C -1.764 173.377 174.900 0.402 0.000 1.425 205 G CA -0.535 44.800 45.100 0.393 0.000 0.787 205 G HN 1.134 nan 8.290 nan 0.000 0.484 206 L N 0.318 121.683 121.223 0.236 0.000 2.289 206 L HA 0.694 5.015 4.340 -0.032 0.000 0.285 206 L C -0.047 176.877 176.870 0.089 0.000 1.049 206 L CA -0.543 54.406 54.840 0.181 0.000 0.804 206 L CB 1.654 43.773 42.059 0.100 0.000 1.195 206 L HN 0.288 nan 8.230 nan 0.000 0.428 207 V N 3.478 123.426 119.914 0.057 0.000 2.656 207 V HA 0.544 4.644 4.120 -0.032 0.000 0.307 207 V C -0.332 175.759 176.094 -0.005 0.000 1.051 207 V CA -0.982 61.276 62.300 -0.070 0.000 0.893 207 V CB 2.035 33.654 31.823 -0.341 0.000 0.999 207 V HN 0.633 nan 8.190 nan 0.000 0.426 208 R N 3.645 124.107 120.500 -0.064 0.000 2.202 208 R HA 0.534 4.855 4.340 -0.032 0.000 0.334 208 R C -1.095 175.051 176.300 -0.257 0.000 1.036 208 R CA -0.187 55.852 56.100 -0.103 0.000 0.878 208 R CB 0.973 31.191 30.300 -0.137 0.000 1.067 208 R HN 0.496 nan 8.270 nan 0.000 0.457 209 V N 8.719 128.471 119.914 -0.271 0.000 2.488 209 V HA 0.240 4.341 4.120 -0.032 0.000 0.277 209 V C -1.316 174.405 176.094 -0.621 0.000 1.046 209 V CA -1.330 60.565 62.300 -0.676 0.000 0.986 209 V CB 1.525 33.096 31.823 -0.419 0.000 0.989 209 V HN 0.865 nan 8.190 nan 0.000 0.475 210 P HA -0.028 nan 4.420 nan 0.000 0.234 210 P C 1.274 178.355 177.300 -0.366 0.000 1.167 210 P CA 0.693 63.500 63.100 -0.489 0.000 0.763 210 P CB 0.375 31.831 31.700 -0.408 0.000 0.835 211 L N -0.949 120.032 121.223 -0.403 0.000 2.395 211 L HA 0.013 4.334 4.340 -0.032 0.000 0.218 211 L C 1.140 177.924 176.870 -0.144 0.000 1.130 211 L CA 0.416 55.123 54.840 -0.222 0.000 0.826 211 L CB -0.621 41.335 42.059 -0.173 0.000 0.941 211 L HN -0.150 nan 8.230 nan 0.000 0.451 212 S N 0.321 115.933 115.700 -0.146 0.000 2.549 212 S HA 0.174 4.625 4.470 -0.032 0.000 0.283 212 S C 0.442 174.976 174.600 -0.110 0.000 1.320 212 S CA -0.346 57.810 58.200 -0.075 0.000 1.058 212 S CB 0.483 63.656 63.200 -0.046 0.000 0.882 212 S HN 0.198 nan 8.310 nan 0.000 0.498 213 R N 1.970 122.423 120.500 -0.079 0.000 2.641 213 R HA 0.154 4.474 4.340 -0.032 0.000 0.269 213 R C 0.974 177.193 176.300 -0.135 0.000 1.074 213 R CA -0.486 55.539 56.100 -0.125 0.000 1.133 213 R CB 0.214 30.454 30.300 -0.101 0.000 1.029 213 R HN 0.547 nan 8.270 nan 0.000 0.488 214 N N 0.356 118.898 118.700 -0.263 0.000 2.573 214 N HA -0.109 4.612 4.740 -0.032 0.000 0.187 214 N C 0.970 176.542 175.510 0.104 0.000 1.107 214 N CA 0.981 53.867 53.050 -0.274 0.000 0.918 214 N CB 0.017 37.987 38.487 -0.861 0.000 0.966 214 N HN 0.534 nan 8.380 nan 0.000 0.448 215 S N -0.109 115.635 115.700 0.073 0.000 2.561 215 S HA -0.034 4.416 4.470 -0.032 0.000 0.225 215 S C 0.546 175.453 174.600 0.512 0.000 0.977 215 S CA -0.212 58.176 58.200 0.313 0.000 0.926 215 S CB -0.399 62.890 63.200 0.147 0.000 0.769 215 S HN 0.520 nan 8.310 nan 0.000 0.533 216 N N -0.732 118.227 118.700 0.433 0.000 2.405 216 N HA 0.302 5.022 4.740 -0.032 0.000 0.285 216 N C -0.532 175.060 175.510 0.137 0.000 1.262 216 N CA -0.960 52.356 53.050 0.444 0.000 0.773 216 N CB 0.545 39.177 38.487 0.242 0.000 1.490 216 N HN 0.014 nan 8.380 nan 0.000 0.486 217 H N -0.504 118.533 119.070 -0.056 0.000 2.486 217 H HA 0.153 4.690 4.556 -0.032 0.000 0.284 217 H C -0.603 174.658 175.328 -0.113 0.000 1.103 217 H CA -0.390 55.464 56.048 -0.323 0.000 1.089 217 H CB 0.172 29.668 29.762 -0.444 0.000 1.603 217 H HN 0.805 nan 8.280 nan 0.000 0.557 218 E N 1.194 121.432 120.200 0.064 0.000 2.414 218 E HA 0.142 4.472 4.350 -0.032 0.000 0.263 218 E C -0.679 175.882 176.600 -0.065 0.000 1.000 218 E CA 0.126 56.508 56.400 -0.029 0.000 0.914 218 E CB 1.027 30.675 29.700 -0.087 0.000 0.948 218 E HN 0.234 nan 8.360 nan 0.000 0.444 219 M N 2.492 122.023 119.600 -0.115 0.000 2.572 219 M HA 0.337 4.798 4.480 -0.032 0.000 0.299 219 M C -1.484 174.721 176.300 -0.158 0.000 1.205 219 M CA -0.935 54.333 55.300 -0.054 0.000 0.876 219 M CB 2.201 34.822 32.600 0.035 0.000 1.728 219 M HN 0.497 nan 8.290 nan 0.000 0.458 220 Y N 0.354 120.722 120.300 0.114 0.000 2.331 220 Y HA 0.275 4.805 4.550 -0.033 0.000 0.338 220 Y C -0.773 175.288 175.900 0.268 0.000 0.992 220 Y CA -0.241 57.972 58.100 0.189 0.000 1.121 220 Y CB 1.054 39.603 38.460 0.149 0.000 1.184 220 Y HN 0.588 nan 8.280 nan 0.000 0.469 221 W N 7.010 128.456 121.300 0.243 0.000 2.387 221 W HA 0.533 5.175 4.660 -0.030 0.000 0.310 221 W C -1.210 175.527 176.519 0.364 0.000 1.181 221 W CA -1.335 56.170 57.345 0.267 0.000 1.333 221 W CB 0.163 29.770 29.460 0.246 0.000 1.286 221 W HN 0.266 nan 8.180 nan 0.000 0.455 222 V N 3.856 123.957 119.914 0.312 0.000 2.823 222 V HA 0.509 4.610 4.120 -0.032 0.000 0.312 222 V C 0.916 176.832 176.094 -0.297 0.000 1.072 222 V CA -0.256 62.024 62.300 -0.034 0.000 0.937 222 V CB 1.349 33.212 31.823 0.067 0.000 1.013 222 V HN 0.563 nan 8.190 nan 0.000 0.430 223 S N 2.294 117.476 115.700 -0.863 0.000 2.402 223 S HA -0.027 4.423 4.470 -0.032 0.000 0.229 223 S C 1.644 176.086 174.600 -0.263 0.000 1.021 223 S CA 1.231 58.890 58.200 -0.902 0.000 0.974 223 S CB -0.574 61.964 63.200 -1.103 0.000 0.800 223 S HN 1.529 nan 8.310 nan 0.000 0.484 224 G N 0.795 109.528 108.800 -0.113 0.000 2.985 224 G HA2 0.533 4.473 3.960 -0.032 0.000 0.209 224 G HA3 0.533 4.473 3.960 -0.032 0.000 0.209 224 G C 0.362 175.361 174.900 0.164 0.000 1.165 224 G CA 0.206 45.310 45.100 0.008 0.000 0.776 224 G HN 0.783 nan 8.290 nan 0.000 0.541 225 A N 0.051 123.022 122.820 0.251 0.000 2.252 225 A HA 0.844 5.144 4.320 -0.032 0.000 0.305 225 A C 0.405 178.123 177.584 0.224 0.000 1.097 225 A CA 0.289 52.515 52.037 0.315 0.000 0.849 225 A CB 1.084 20.256 19.000 0.288 0.000 1.142 225 A HN 0.904 nan 8.150 nan 0.000 0.499 226 S N -1.749 114.078 115.700 0.211 0.000 2.752 226 S HA 0.897 5.347 4.470 -0.032 0.000 0.284 226 S C -0.060 174.637 174.600 0.162 0.000 1.189 226 S CA -0.008 58.299 58.200 0.178 0.000 0.835 226 S CB 0.778 64.060 63.200 0.138 0.000 1.192 226 S HN 2.772 nan 8.310 nan 0.000 0.506 227 G N 0.840 109.721 108.800 0.135 0.000 2.603 227 G HA2 -0.068 3.873 3.960 -0.032 0.000 0.686 227 G HA3 -0.068 3.873 3.960 -0.032 0.000 0.686 227 G C -0.713 174.255 174.900 0.112 0.000 1.286 227 G CA -0.475 44.696 45.100 0.118 0.000 0.871 227 G HN 1.138 nan 8.290 nan 0.000 0.568 228 N N -0.213 118.550 118.700 0.105 0.000 2.434 228 N HA 0.141 4.862 4.740 -0.032 0.000 0.268 228 N C 1.877 177.453 175.510 0.111 0.000 1.256 228 N CA -0.104 53.005 53.050 0.099 0.000 0.914 228 N CB 0.088 38.632 38.487 0.095 0.000 1.088 228 N HN 0.452 nan 8.380 nan 0.000 0.478 229 I N 3.740 124.352 120.570 0.070 0.000 2.202 229 I HA -0.265 3.886 4.170 -0.032 0.000 0.242 229 I C 2.114 178.261 176.117 0.050 0.000 1.091 229 I CA 0.715 62.042 61.300 0.044 0.000 1.368 229 I CB -0.048 37.945 38.000 -0.011 0.000 1.058 229 I HN 0.479 nan 8.210 nan 0.000 0.410 230 V N 0.538 120.487 119.914 0.058 0.000 2.252 230 V HA -0.377 3.724 4.120 -0.032 0.000 0.249 230 V C 2.529 178.682 176.094 0.098 0.000 1.056 230 V CA 2.528 64.867 62.300 0.065 0.000 1.022 230 V CB -0.915 30.946 31.823 0.063 0.000 0.641 230 V HN 0.489 nan 8.190 nan 0.000 0.445 231 H N 0.467 119.553 119.070 0.027 0.000 2.321 231 H HA -0.108 4.427 4.556 -0.035 0.000 0.300 231 H C 2.144 177.493 175.328 0.035 0.000 1.087 231 H CA 1.975 58.041 56.048 0.031 0.000 1.319 231 H CB -0.381 29.400 29.762 0.031 0.000 1.379 231 H HN 0.357 nan 8.280 nan 0.000 0.501 232 A N -0.096 122.728 122.820 0.006 0.000 1.908 232 A HA -0.145 4.156 4.320 -0.032 0.000 0.218 232 A C 2.717 180.277 177.584 -0.040 0.000 1.181 232 A CA 1.912 53.925 52.037 -0.040 0.000 0.627 232 A CB -0.993 18.031 19.000 0.040 0.000 0.818 232 A HN 0.332 nan 8.150 nan 0.000 0.445 233 V N 0.866 120.787 119.914 0.012 0.000 2.295 233 V HA -0.253 3.847 4.120 -0.032 0.000 0.246 233 V C 2.313 178.440 176.094 0.056 0.000 1.049 233 V CA 2.121 64.461 62.300 0.067 0.000 1.024 233 V CB -1.021 30.835 31.823 0.056 0.000 0.648 233 V HN 0.539 nan 8.190 nan 0.000 0.447 234 N N -0.106 118.592 118.700 -0.004 0.000 2.120 234 N HA -0.128 4.593 4.740 -0.032 0.000 0.188 234 N C 1.810 177.273 175.510 -0.078 0.000 1.024 234 N CA 1.591 54.629 53.050 -0.021 0.000 0.852 234 N CB -0.362 38.120 38.487 -0.008 0.000 1.003 234 N HN 0.415 nan 8.380 nan 0.000 0.424 235 M N 0.118 119.612 119.600 -0.177 0.000 2.159 235 M HA -0.102 4.358 4.480 -0.032 0.000 0.263 235 M C 1.741 177.958 176.300 -0.138 0.000 1.063 235 M CA 1.184 56.375 55.300 -0.182 0.000 1.110 235 M CB -0.344 32.091 32.600 -0.274 0.000 1.374 235 M HN 0.095 nan 8.290 nan 0.000 0.411 236 T N 0.087 114.559 114.554 -0.136 0.000 2.746 236 T HA -0.103 4.227 4.350 -0.032 0.000 0.267 236 T C 1.936 176.434 174.700 -0.336 0.000 1.039 236 T CA 1.743 63.704 62.100 -0.232 0.000 1.142 236 T CB -0.174 68.552 68.868 -0.236 0.000 0.866 236 T HN 0.363 nan 8.240 nan 0.000 0.444 237 S N 1.518 117.120 115.700 -0.163 0.000 2.370 237 S HA -0.156 4.295 4.470 -0.032 0.000 0.226 237 S C 2.222 176.754 174.600 -0.114 0.000 1.033 237 S CA 1.104 59.232 58.200 -0.120 0.000 1.011 237 S CB -0.343 62.895 63.200 0.064 0.000 0.852 237 S HN 0.565 nan 8.310 nan 0.000 0.457 238 Q N 0.273 120.030 119.800 -0.072 0.000 2.079 238 Q HA -0.055 4.266 4.340 -0.032 0.000 0.200 238 Q C 2.334 178.311 176.000 -0.039 0.000 0.974 238 Q CA 1.234 57.015 55.803 -0.036 0.000 0.840 238 Q CB -0.342 28.378 28.738 -0.030 0.000 0.898 238 Q HN 0.376 nan 8.270 nan 0.000 0.430 239 V N 1.329 121.195 119.914 -0.080 0.000 2.295 239 V HA -0.266 3.835 4.120 -0.032 0.000 0.246 239 V C 2.243 178.312 176.094 -0.043 0.000 1.049 239 V CA 1.546 63.806 62.300 -0.067 0.000 1.024 239 V CB -0.563 31.199 31.823 -0.101 0.000 0.648 239 V HN 0.339 nan 8.190 nan 0.000 0.447 240 L N -0.664 120.489 121.223 -0.117 0.000 2.012 240 L HA -0.204 4.117 4.340 -0.032 0.000 0.210 240 L C 2.396 179.414 176.870 0.247 0.000 1.073 240 L CA 1.816 56.643 54.840 -0.021 0.000 0.748 240 L CB -0.550 41.260 42.059 -0.415 0.000 0.891 240 L HN 0.261 nan 8.230 nan 0.000 0.431 241 I N -0.083 120.590 120.570 0.172 0.000 2.286 241 I HA -0.201 3.949 4.170 -0.032 0.000 0.248 241 I C 2.567 178.762 176.117 0.131 0.000 1.115 241 I CA 1.350 62.766 61.300 0.193 0.000 1.392 241 I CB -0.742 37.335 38.000 0.127 0.000 1.065 241 I HN 0.275 nan 8.210 nan 0.000 0.418 242 G N 0.528 109.383 108.800 0.091 0.000 2.470 242 G HA2 -0.211 3.730 3.960 -0.032 0.000 0.220 242 G HA3 -0.211 3.730 3.960 -0.032 0.000 0.220 242 G C 1.751 176.711 174.900 0.100 0.000 1.121 242 G CA 0.326 45.465 45.100 0.065 0.000 0.766 242 G HN 0.343 nan 8.290 nan 0.000 0.553 243 R N -0.739 119.879 120.500 0.197 0.000 2.297 243 R HA 0.285 4.605 4.340 -0.032 0.000 0.197 243 R C 0.849 177.424 176.300 0.458 0.000 0.943 243 R CA -0.236 56.043 56.100 0.298 0.000 1.038 243 R CB 0.017 30.496 30.300 0.299 0.000 0.957 243 R HN 0.347 nan 8.270 nan 0.000 0.484 244 M N 0.704 120.475 119.600 0.286 0.000 2.241 244 M HA 0.035 4.495 4.480 -0.032 0.000 0.335 244 M C -0.140 176.187 176.300 0.045 0.000 1.122 244 M CA 0.557 55.911 55.300 0.089 0.000 1.164 244 M CB 0.610 33.139 32.600 -0.118 0.000 1.459 244 M HN 0.086 nan 8.290 nan 0.000 0.461 245 D N 0.780 121.220 120.400 0.068 0.000 2.701 245 D HA -0.163 4.458 4.640 -0.032 0.000 0.235 245 D C -0.782 175.358 176.300 -0.266 0.000 1.155 245 D CA 0.924 54.889 54.000 -0.059 0.000 0.649 245 D CB -0.939 39.841 40.800 -0.033 0.000 1.050 245 D HN 0.456 nan 8.370 nan 0.000 0.425 246 K N 0.407 120.444 120.400 -0.606 0.000 2.258 246 K HA 0.100 4.401 4.320 -0.032 0.000 0.264 246 K C 1.685 177.893 176.600 -0.652 0.000 1.007 246 K CA -0.159 55.745 56.287 -0.638 0.000 0.941 246 K CB 0.841 32.883 32.500 -0.763 0.000 0.966 246 K HN 0.274 nan 8.250 nan 0.000 0.480 247 K N 1.556 121.724 120.400 -0.387 0.000 2.103 247 K HA -0.022 4.278 4.320 -0.032 0.000 0.204 247 K C 0.448 176.867 176.600 -0.301 0.000 1.052 247 K CA 1.125 57.247 56.287 -0.276 0.000 0.945 247 K CB 0.117 32.523 32.500 -0.157 0.000 0.722 247 K HN 0.400 nan 8.250 nan 0.000 0.443 248 I N 1.117 121.493 120.570 -0.324 0.000 2.478 248 I HA 0.233 4.383 4.170 -0.032 0.000 0.287 248 I C -1.206 174.765 176.117 -0.245 0.000 1.042 248 I CA -0.992 60.176 61.300 -0.220 0.000 1.067 248 I CB 1.455 39.405 38.000 -0.083 0.000 1.233 248 I HN 0.101 nan 8.210 nan 0.000 0.431 249 W N 6.681 127.997 121.300 0.027 0.000 2.356 249 W HA 0.294 4.934 4.660 -0.033 0.000 0.311 249 W C 1.160 177.688 176.519 0.015 0.000 1.328 249 W CA -0.506 56.854 57.345 0.025 0.000 1.251 249 W CB 0.669 30.149 29.460 0.033 0.000 1.280 249 W HN 0.433 nan 8.180 nan 0.000 0.524 250 K N 2.750 123.279 120.400 0.214 0.000 2.314 250 K HA 0.226 4.526 4.320 -0.032 0.000 0.198 250 K C 1.181 177.845 176.600 0.106 0.000 1.045 250 K CA 0.666 57.025 56.287 0.121 0.000 0.988 250 K CB 0.102 32.642 32.500 0.066 0.000 0.783 250 K HN 0.769 nan 8.250 nan 0.000 0.484 251 G N 1.814 110.687 108.800 0.121 0.000 2.698 251 G HA2 -0.184 3.756 3.960 -0.032 0.000 0.225 251 G HA3 -0.184 3.756 3.960 -0.032 0.000 0.225 251 G C -2.947 171.918 174.900 -0.058 0.000 1.345 251 G CA -0.849 44.273 45.100 0.037 0.000 0.871 251 G HN -0.042 nan 8.290 nan 0.000 0.540 252 P HA 0.551 nan 4.420 nan 0.000 0.276 252 P C -0.785 176.259 177.300 -0.426 0.000 1.261 252 P CA -0.211 62.688 63.100 -0.335 0.000 0.800 252 P CB 0.855 32.257 31.700 -0.497 0.000 1.066 253 K N 0.408 120.564 120.400 -0.405 0.000 2.292 253 K HA 0.491 4.791 4.320 -0.032 0.000 0.257 253 K C -0.817 175.575 176.600 -0.348 0.000 0.940 253 K CA -0.299 55.816 56.287 -0.288 0.000 0.811 253 K CB 0.782 33.215 32.500 -0.111 0.000 1.120 253 K HN 0.317 nan 8.250 nan 0.000 0.428 254 Y N 1.190 121.499 120.300 0.016 0.000 2.361 254 Y HA 0.304 4.835 4.550 -0.032 0.000 0.332 254 Y C 0.376 176.291 175.900 0.025 0.000 1.101 254 Y CA -0.653 57.457 58.100 0.017 0.000 1.137 254 Y CB 1.526 39.994 38.460 0.014 0.000 1.207 254 Y HN 0.582 nan 8.280 nan 0.000 0.463 255 E N 1.293 121.611 120.200 0.196 0.000 2.343 255 E HA 0.353 4.684 4.350 -0.032 0.000 0.270 255 E C -1.135 175.533 176.600 0.113 0.000 0.895 255 E CA -1.223 55.255 56.400 0.129 0.000 0.767 255 E CB 1.594 31.358 29.700 0.106 0.000 1.248 255 E HN 0.498 nan 8.360 nan 0.000 0.440 256 E N 2.764 123.011 120.200 0.077 0.000 2.413 256 E HA -0.006 4.324 4.350 -0.032 0.000 0.263 256 E C -0.463 176.167 176.600 0.050 0.000 1.015 256 E CA -0.120 56.312 56.400 0.053 0.000 0.916 256 E CB 0.551 30.271 29.700 0.033 0.000 0.947 256 E HN 0.577 nan 8.360 nan 0.000 0.440 257 D N 1.412 121.837 120.400 0.041 0.000 2.363 257 D HA 0.082 4.703 4.640 -0.032 0.000 0.240 257 D C -0.371 175.943 176.300 0.023 0.000 1.236 257 D CA -0.516 53.507 54.000 0.038 0.000 0.927 257 D CB 0.940 41.765 40.800 0.042 0.000 1.150 257 D HN 0.246 nan 8.370 nan 0.000 0.458 258 V N 2.770 122.698 119.914 0.024 0.000 2.686 258 V HA 0.115 4.215 4.120 -0.032 0.000 0.295 258 V C 0.560 176.671 176.094 0.028 0.000 1.055 258 V CA -0.427 61.893 62.300 0.033 0.000 1.050 258 V CB 0.768 32.608 31.823 0.029 0.000 0.984 258 V HN 0.424 nan 8.190 nan 0.000 0.482 259 N N 4.088 122.807 118.700 0.032 0.000 2.426 259 N HA 0.369 5.090 4.740 -0.032 0.000 0.257 259 N C 0.205 175.747 175.510 0.053 0.000 1.002 259 N CA -0.260 52.791 53.050 0.002 0.000 0.942 259 N CB 1.801 40.278 38.487 -0.018 0.000 1.112 259 N HN 0.571 nan 8.380 nan 0.000 0.499 260 L N 1.333 122.590 121.223 0.057 0.000 2.640 260 L HA 0.225 4.546 4.340 -0.032 0.000 0.230 260 L C 1.427 178.369 176.870 0.120 0.000 1.123 260 L CA -0.127 54.786 54.840 0.121 0.000 0.900 260 L CB -0.304 41.845 42.059 0.149 0.000 1.146 260 L HN 0.688 nan 8.230 nan 0.000 0.484 261 G N 1.210 110.046 108.800 0.060 0.000 2.575 261 G HA2 -0.286 3.655 3.960 -0.032 0.000 0.267 261 G HA3 -0.286 3.655 3.960 -0.032 0.000 0.267 261 G C -0.124 174.856 174.900 0.134 0.000 1.264 261 G CA 0.009 45.151 45.100 0.069 0.000 0.935 261 G HN 0.540 nan 8.290 nan 0.000 0.568 262 S N -1.603 114.214 115.700 0.194 0.000 2.596 262 S HA 0.917 5.367 4.470 -0.032 0.000 0.270 262 S C 0.447 175.234 174.600 0.312 0.000 1.155 262 S CA 0.625 58.959 58.200 0.222 0.000 0.827 262 S CB 1.467 64.751 63.200 0.141 0.000 1.130 262 S HN 3.221 nan 8.310 nan 0.000 0.467 263 G N 1.025 110.039 108.800 0.356 0.000 2.756 263 G HA2 0.233 4.174 3.960 -0.032 0.000 0.678 263 G HA3 0.233 4.174 3.960 -0.032 0.000 0.678 263 G C -0.090 174.890 174.900 0.133 0.000 1.349 263 G CA -0.162 45.150 45.100 0.353 0.000 0.847 263 G HN 2.191 nan 8.290 nan 0.000 0.548 264 T N -1.804 112.696 114.554 -0.090 0.000 2.860 264 T HA 0.612 4.943 4.350 -0.032 0.000 0.299 264 T C 0.612 175.073 174.700 -0.397 0.000 1.045 264 T CA 0.646 62.446 62.100 -0.500 0.000 1.071 264 T CB 1.206 69.802 68.868 -0.454 0.000 0.985 264 T HN 1.463 nan 8.240 nan 0.000 0.537 265 R N 0.207 120.393 120.500 -0.522 0.000 2.807 265 R HA 0.762 5.082 4.340 -0.032 0.000 0.276 265 R C -0.787 175.368 176.300 -0.242 0.000 0.979 265 R CA -1.201 54.631 56.100 -0.446 0.000 0.928 265 R CB 1.539 31.342 30.300 -0.828 0.000 1.191 265 R HN 0.781 nan 8.270 nan 0.000 0.471 266 A N 1.807 124.561 122.820 -0.110 0.000 2.302 266 A HA 0.570 4.871 4.320 -0.032 0.000 0.285 266 A C 0.078 177.620 177.584 -0.069 0.000 1.105 266 A CA -0.486 51.505 52.037 -0.077 0.000 0.816 266 A CB 0.890 19.872 19.000 -0.030 0.000 1.067 266 A HN 0.746 nan 8.150 nan 0.000 0.489 267 V N -0.457 119.416 119.914 -0.068 0.000 3.001 267 V HA 0.909 5.010 4.120 -0.032 0.000 0.314 267 V C 0.602 176.674 176.094 -0.037 0.000 1.099 267 V CA -0.240 62.028 62.300 -0.053 0.000 0.989 267 V CB 1.035 32.817 31.823 -0.069 0.000 1.040 267 V HN 1.333 nan 8.190 nan 0.000 0.434 268 G N 0.000 108.783 108.800 -0.028 0.000 5.446 268 G HA2 0.000 3.941 3.960 -0.032 0.000 0.244 268 G HA3 0.000 3.941 3.960 -0.032 0.000 0.244 268 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 268 G HN 0.000 nan 8.290 nan 0.000 0.925