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 1zcl_1_A DATA FIRST_RESID 9 DATA SEQUENCE PVEVTYKNMR FLITHNPTNA TLNKFIEELK KYGVTTIVRV CEATYDTTLV DATA SEQUENCE EKEGIHVLDW PFDDGAPPSN QIVDDWLSLV KIKFREEPGC CIAVHSVAGL DATA SEQUENCE GRAPVLVALA LIEGGMKYED AVQFIRQKRR GAFNSKQLLY LEKYRPKMRL DATA SEQUENCE RF 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.216 177.300 -0.139 0.000 1.155 9 P CA 0.000 62.961 63.100 -0.231 0.000 0.800 9 P CB 0.000 31.664 31.700 -0.060 0.000 0.726 10 V N -0.486 119.331 119.914 -0.161 0.000 2.769 10 V HA 0.904 5.024 4.120 -0.000 0.000 0.312 10 V C 0.053 176.064 176.094 -0.139 0.000 1.058 10 V CA -0.757 61.468 62.300 -0.125 0.000 0.952 10 V CB 2.517 34.278 31.823 -0.103 0.000 1.019 10 V HN 0.641 nan 8.190 nan 0.000 0.445 11 E N 2.210 122.337 120.200 -0.121 0.000 2.256 11 E HA 0.780 5.129 4.350 -0.000 0.000 0.267 11 E C -0.660 175.910 176.600 -0.051 0.000 0.892 11 E CA -0.905 55.440 56.400 -0.092 0.000 0.775 11 E CB 2.430 32.047 29.700 -0.138 0.000 1.207 11 E HN 0.922 nan 8.360 nan 0.000 0.420 12 V N -0.266 119.651 119.914 0.005 0.000 3.229 12 V HA 0.850 4.970 4.120 -0.000 0.000 0.310 12 V C -0.643 175.509 176.094 0.096 0.000 1.206 12 V CA -0.371 61.916 62.300 -0.022 0.000 1.051 12 V CB 1.823 33.608 31.823 -0.064 0.000 1.183 12 V HN 0.855 nan 8.190 nan 0.000 0.466 13 T N 1.265 115.946 114.554 0.211 0.000 3.393 13 T HA 0.483 4.833 4.350 -0.000 0.000 0.359 13 T C -1.950 172.984 174.700 0.391 0.000 1.380 13 T CA -0.156 62.073 62.100 0.215 0.000 1.132 13 T CB 0.977 69.928 68.868 0.138 0.000 1.284 13 T HN 1.081 nan 8.240 nan 0.000 0.477 14 Y N 3.445 123.769 120.300 0.040 0.000 2.358 14 Y HA 0.436 4.986 4.550 -0.000 0.000 0.324 14 Y C 0.234 175.988 175.900 -0.243 0.000 1.123 14 Y CA -0.683 57.386 58.100 -0.052 0.000 1.067 14 Y CB 0.595 39.073 38.460 0.031 0.000 1.230 14 Y HN 0.599 nan 8.280 nan 0.000 0.429 15 K N 1.706 121.694 120.400 -0.687 0.000 2.081 15 K HA -0.310 4.010 4.320 -0.000 0.000 0.150 15 K C 0.433 176.806 176.600 -0.377 0.000 0.905 15 K CA 1.950 57.819 56.287 -0.697 0.000 0.333 15 K CB -1.314 30.490 32.500 -1.160 0.000 0.733 15 K HN 0.956 nan 8.250 nan 0.000 0.766 16 N N 1.700 120.191 118.700 -0.348 0.000 2.203 16 N HA 0.097 4.837 4.740 -0.000 0.000 0.207 16 N C 0.387 175.726 175.510 -0.284 0.000 1.130 16 N CA 0.075 53.021 53.050 -0.173 0.000 0.861 16 N CB 0.279 38.755 38.487 -0.019 0.000 1.005 16 N HN 0.377 nan 8.380 nan 0.000 0.507 17 M N 0.627 119.876 119.600 -0.585 0.000 2.342 17 M HA 0.326 4.806 4.480 -0.000 0.000 0.332 17 M C -0.025 175.903 176.300 -0.619 0.000 1.166 17 M CA -0.406 54.109 55.300 -1.308 0.000 1.086 17 M CB 1.784 33.595 32.600 -1.314 0.000 1.541 17 M HN -0.085 nan 8.290 nan 0.000 0.462 18 R N 2.297 122.514 120.500 -0.472 0.000 2.797 18 R HA 0.415 4.755 4.340 -0.000 0.000 0.274 18 R C -2.067 174.144 176.300 -0.148 0.000 1.652 18 R CA -0.153 55.856 56.100 -0.152 0.000 1.175 18 R CB 0.746 31.065 30.300 0.033 0.000 1.283 18 R HN 0.571 nan 8.270 nan 0.000 0.513 19 F N 3.428 123.500 119.950 0.204 0.000 2.379 19 F HA 0.443 4.970 4.527 -0.000 0.000 0.332 19 F C 0.036 175.865 175.800 0.048 0.000 1.096 19 F CA -0.962 57.158 58.000 0.200 0.000 1.105 19 F CB 1.443 40.586 39.000 0.239 0.000 1.189 19 F HN 0.280 nan 8.300 nan 0.000 0.515 20 L N 4.112 125.459 121.223 0.207 0.000 2.343 20 L HA 0.617 4.957 4.340 -0.000 0.000 0.278 20 L C -1.194 175.677 176.870 0.001 0.000 0.996 20 L CA -0.421 54.407 54.840 -0.020 0.000 0.831 20 L CB 0.728 42.661 42.059 -0.211 0.000 1.232 20 L HN 0.433 nan 8.230 nan 0.000 0.413 21 I N 3.879 124.419 120.570 -0.050 0.000 2.472 21 I HA 0.599 4.769 4.170 -0.000 0.000 0.290 21 I C 0.594 176.648 176.117 -0.106 0.000 1.016 21 I CA 0.342 61.602 61.300 -0.068 0.000 1.348 21 I CB 1.848 39.780 38.000 -0.115 0.000 1.417 21 I HN 0.780 nan 8.210 nan 0.000 0.521 22 T N 1.786 116.310 114.554 -0.050 0.000 2.883 22 T HA 0.469 4.819 4.350 -0.000 0.000 0.296 22 T C -0.607 174.067 174.700 -0.043 0.000 1.117 22 T CA -0.867 61.205 62.100 -0.047 0.000 1.006 22 T CB 1.198 70.156 68.868 0.149 0.000 1.191 22 T HN 0.368 nan 8.240 nan 0.000 0.508 23 H N 2.123 121.228 119.070 0.058 0.000 2.800 23 H HA 0.281 4.837 4.556 -0.000 0.000 0.291 23 H C 0.456 175.751 175.328 -0.054 0.000 1.076 23 H CA -0.285 55.758 56.048 -0.008 0.000 1.452 23 H CB 0.222 29.965 29.762 -0.030 0.000 1.461 23 H HN 0.703 nan 8.280 nan 0.000 0.488 24 N N 5.961 124.737 118.700 0.127 0.000 2.315 24 N HA -0.054 4.686 4.740 -0.000 0.000 0.270 24 N C -2.114 173.263 175.510 -0.222 0.000 1.329 24 N CA -0.577 52.540 53.050 0.112 0.000 0.860 24 N CB 0.483 38.972 38.487 0.004 0.000 1.095 24 N HN 0.362 nan 8.380 nan 0.000 0.487 25 P HA 0.026 nan 4.420 nan 0.000 0.273 25 P C 0.238 177.213 177.300 -0.542 0.000 1.250 25 P CA -0.283 62.327 63.100 -0.816 0.000 0.793 25 P CB 0.661 31.426 31.700 -1.559 0.000 1.011 26 T N -1.524 112.799 114.554 -0.385 0.000 3.595 26 T HA 0.117 4.467 4.350 -0.000 0.000 0.185 26 T C 1.050 175.631 174.700 -0.197 0.000 0.714 26 T CA 0.537 62.506 62.100 -0.218 0.000 2.571 26 T CB -0.369 68.416 68.868 -0.138 0.000 2.075 26 T HN 0.420 nan 8.240 nan 0.000 0.333 27 N N -0.677 117.957 118.700 -0.110 0.000 1.899 27 N HA 0.337 5.077 4.740 -0.000 0.000 0.223 27 N C 0.639 176.134 175.510 -0.026 0.000 1.411 27 N CA 0.573 53.605 53.050 -0.030 0.000 0.737 27 N CB 0.999 39.500 38.487 0.024 0.000 1.100 27 N HN 0.616 nan 8.380 nan 0.000 0.527 28 A N -0.659 122.130 122.820 -0.051 0.000 2.358 28 A HA 0.261 4.581 4.320 -0.000 0.000 0.223 28 A C 1.690 179.254 177.584 -0.034 0.000 1.218 28 A CA 0.555 52.574 52.037 -0.030 0.000 0.942 28 A CB 0.061 19.044 19.000 -0.028 0.000 1.005 28 A HN 0.049 nan 8.150 nan 0.000 0.514 29 T N 1.026 115.536 114.554 -0.073 0.000 2.770 29 T HA -0.003 4.347 4.350 -0.000 0.000 0.258 29 T C 1.747 176.460 174.700 0.021 0.000 1.039 29 T CA 1.150 63.217 62.100 -0.055 0.000 1.143 29 T CB -0.519 68.251 68.868 -0.163 0.000 0.866 29 T HN 0.352 nan 8.240 nan 0.000 0.428 30 L N 2.596 123.813 121.223 -0.009 0.000 2.386 30 L HA -0.434 3.906 4.340 -0.000 0.000 0.248 30 L C 2.631 179.582 176.870 0.134 0.000 1.129 30 L CA 2.237 57.139 54.840 0.103 0.000 0.812 30 L CB -1.573 40.527 42.059 0.069 0.000 0.995 30 L HN 0.431 nan 8.230 nan 0.000 0.419 31 N N 0.504 119.249 118.700 0.075 0.000 2.202 31 N HA -0.291 4.449 4.740 -0.000 0.000 0.197 31 N C 1.582 177.119 175.510 0.045 0.000 0.995 31 N CA 2.647 55.728 53.050 0.052 0.000 0.894 31 N CB -0.405 38.101 38.487 0.033 0.000 1.010 31 N HN 0.427 nan 8.380 nan 0.000 0.453 32 K N -0.947 119.491 120.400 0.063 0.000 2.334 32 K HA 0.216 4.536 4.320 -0.000 0.000 0.195 32 K C 1.369 178.020 176.600 0.086 0.000 1.045 32 K CA -0.099 56.219 56.287 0.053 0.000 1.004 32 K CB -0.327 32.202 32.500 0.047 0.000 0.837 32 K HN 0.194 nan 8.250 nan 0.000 0.510 33 F N 0.102 120.031 119.950 -0.035 0.000 2.367 33 F HA 0.058 4.585 4.527 -0.000 0.000 0.298 33 F C 1.222 177.008 175.800 -0.024 0.000 1.094 33 F CA 0.839 58.814 58.000 -0.041 0.000 1.409 33 F CB 0.154 39.094 39.000 -0.100 0.000 1.064 33 F HN -0.111 nan 8.300 nan 0.000 0.528 34 I N 0.314 120.835 120.570 -0.081 0.000 2.703 34 I HA -0.100 4.070 4.170 -0.000 0.000 0.259 34 I C 2.366 178.409 176.117 -0.124 0.000 1.151 34 I CA 0.859 62.068 61.300 -0.152 0.000 1.470 34 I CB -0.663 37.324 38.000 -0.022 0.000 1.112 34 I HN 0.190 nan 8.210 nan 0.000 0.437 35 E N 0.695 120.852 120.200 -0.072 0.000 2.051 35 E HA -0.292 4.058 4.350 -0.000 0.000 0.192 35 E C 2.102 178.637 176.600 -0.109 0.000 0.991 35 E CA 1.438 57.796 56.400 -0.069 0.000 0.799 35 E CB -0.006 29.670 29.700 -0.041 0.000 0.748 35 E HN 0.532 nan 8.360 nan 0.000 0.449 36 E N 0.461 120.594 120.200 -0.112 0.000 2.023 36 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 36 E C 2.351 178.880 176.600 -0.120 0.000 1.003 36 E CA 1.276 57.605 56.400 -0.117 0.000 0.809 36 E CB -0.153 29.532 29.700 -0.024 0.000 0.755 36 E HN 0.287 nan 8.360 nan 0.000 0.449 37 L N 0.511 121.626 121.223 -0.180 0.000 1.956 37 L HA -0.255 4.085 4.340 -0.000 0.000 0.216 37 L C 2.764 179.601 176.870 -0.056 0.000 1.073 37 L CA 1.694 56.467 54.840 -0.112 0.000 0.762 37 L CB -0.552 41.302 42.059 -0.340 0.000 0.889 37 L HN 0.143 nan 8.230 nan 0.000 0.433 38 K N 1.039 121.377 120.400 -0.104 0.000 2.227 38 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 38 K C 1.086 177.637 176.600 -0.082 0.000 1.045 38 K CA 1.639 57.881 56.287 -0.075 0.000 0.931 38 K CB -0.197 32.260 32.500 -0.073 0.000 0.721 38 K HN 0.424 nan 8.250 nan 0.000 0.469 39 K N -1.486 118.823 120.400 -0.150 0.000 2.969 39 K HA 0.091 4.411 4.320 -0.000 0.000 0.222 39 K C -0.455 175.928 176.600 -0.361 0.000 1.172 39 K CA -0.130 56.019 56.287 -0.231 0.000 1.192 39 K CB 0.302 32.634 32.500 -0.280 0.000 1.111 39 K HN -0.003 nan 8.250 nan 0.000 0.457 40 Y N -0.395 119.872 120.300 -0.055 0.000 2.795 40 Y HA 0.200 4.750 4.550 -0.000 0.000 0.274 40 Y C 1.240 177.120 175.900 -0.034 0.000 1.035 40 Y CA -0.290 57.785 58.100 -0.042 0.000 1.252 40 Y CB 1.397 39.824 38.460 -0.054 0.000 1.399 40 Y HN 0.489 nan 8.280 nan 0.000 0.579 41 G N 0.786 109.638 108.800 0.088 0.000 2.166 41 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 41 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 41 G C 0.244 175.162 174.900 0.030 0.000 0.986 41 G CA 0.482 45.607 45.100 0.042 0.000 0.683 41 G HN 0.350 nan 8.290 nan 0.000 0.527 42 V N 1.702 121.645 119.914 0.049 0.000 2.409 42 V HA 0.473 4.593 4.120 -0.000 0.000 0.270 42 V C 1.305 177.399 176.094 -0.000 0.000 1.019 42 V CA 1.446 63.757 62.300 0.017 0.000 1.066 42 V CB 0.457 32.286 31.823 0.010 0.000 1.021 42 V HN 0.372 nan 8.190 nan 0.000 0.476 43 T N 4.058 118.606 114.554 -0.010 0.000 3.069 43 T HA 0.214 4.564 4.350 -0.000 0.000 0.252 43 T C 0.332 175.058 174.700 0.042 0.000 1.053 43 T CA 0.381 62.485 62.100 0.006 0.000 0.964 43 T CB -0.030 68.830 68.868 -0.013 0.000 1.005 43 T HN 0.743 nan 8.240 nan 0.000 0.532 44 T N 1.656 116.233 114.554 0.039 0.000 2.982 44 T HA 0.614 4.964 4.350 -0.000 0.000 0.321 44 T C -1.557 173.182 174.700 0.065 0.000 1.229 44 T CA -0.601 61.545 62.100 0.078 0.000 1.044 44 T CB 2.347 71.281 68.868 0.109 0.000 1.184 44 T HN 0.219 nan 8.240 nan 0.000 0.477 45 I N 2.195 122.786 120.570 0.035 0.000 2.500 45 I HA 0.605 4.775 4.170 -0.000 0.000 0.286 45 I C -1.482 174.605 176.117 -0.049 0.000 1.063 45 I CA -0.857 60.460 61.300 0.029 0.000 1.062 45 I CB 1.090 39.114 38.000 0.039 0.000 1.223 45 I HN 0.416 nan 8.210 nan 0.000 0.435 46 V N 7.842 127.702 119.914 -0.089 0.000 2.334 46 V HA 0.445 4.565 4.120 -0.000 0.000 0.267 46 V C 0.399 176.340 176.094 -0.255 0.000 1.040 46 V CA -0.577 61.514 62.300 -0.349 0.000 0.866 46 V CB 0.794 32.312 31.823 -0.509 0.000 1.019 46 V HN 0.659 nan 8.190 nan 0.000 0.468 47 R N 3.138 123.496 120.500 -0.236 0.000 2.389 47 R HA 0.277 4.617 4.340 -0.000 0.000 0.295 47 R C 0.854 176.977 176.300 -0.294 0.000 1.075 47 R CA -0.118 55.884 56.100 -0.163 0.000 1.005 47 R CB 1.371 31.616 30.300 -0.092 0.000 0.987 47 R HN 0.716 nan 8.270 nan 0.000 0.452 48 V N -0.706 118.992 119.914 -0.361 0.000 3.455 48 V HA 0.058 4.178 4.120 -0.000 0.000 0.250 48 V C 1.010 176.758 176.094 -0.576 0.000 1.230 48 V CA -0.085 61.954 62.300 -0.434 0.000 1.105 48 V CB -0.245 31.297 31.823 -0.468 0.000 0.850 48 V HN 0.816 nan 8.190 nan 0.000 0.461 49 C N 0.297 119.305 119.300 -0.488 0.000 2.345 49 C HA 0.623 5.083 4.460 -0.000 0.000 0.369 49 C C 0.576 175.396 174.990 -0.283 0.000 1.273 49 C CA -0.677 58.097 59.018 -0.407 0.000 2.310 49 C CB 0.770 28.290 27.740 -0.367 0.000 2.219 49 C HN 0.470 nan 8.230 nan 0.000 0.587 50 E N 0.974 121.052 120.200 -0.205 0.000 2.465 50 E HA 0.328 4.678 4.350 -0.000 0.000 0.260 50 E C 0.531 177.066 176.600 -0.109 0.000 0.980 50 E CA 0.570 56.891 56.400 -0.132 0.000 0.927 50 E CB 0.856 30.500 29.700 -0.095 0.000 0.934 50 E HN 0.933 nan 8.360 nan 0.000 0.459 51 A N 3.450 126.206 122.820 -0.106 0.000 2.520 51 A HA 0.139 4.459 4.320 -0.000 0.000 0.245 51 A C 0.854 178.403 177.584 -0.059 0.000 1.072 51 A CA 0.556 52.516 52.037 -0.129 0.000 0.761 51 A CB -0.100 18.782 19.000 -0.196 0.000 1.004 51 A HN 0.614 nan 8.150 nan 0.000 0.499 52 T N -0.334 114.262 114.554 0.070 0.000 3.380 52 T HA 0.542 4.892 4.350 -0.000 0.000 0.289 52 T C -0.390 174.501 174.700 0.317 0.000 1.012 52 T CA 0.151 62.346 62.100 0.158 0.000 0.944 52 T CB -1.131 67.826 68.868 0.148 0.000 1.172 52 T HN 1.351 nan 8.240 nan 0.000 0.502 53 Y N -2.069 118.219 120.300 -0.020 0.000 2.810 53 Y HA 0.489 5.039 4.550 -0.000 0.000 0.355 53 Y C -0.890 175.010 175.900 -0.000 0.000 1.211 53 Y CA -1.767 56.324 58.100 -0.014 0.000 1.112 53 Y CB 0.023 38.468 38.460 -0.026 0.000 1.383 53 Y HN 0.137 nan 8.280 nan 0.000 0.458 54 D N 0.109 120.541 120.400 0.053 0.000 2.349 54 D HA 0.215 4.855 4.640 -0.000 0.000 0.239 54 D C 0.270 176.531 176.300 -0.065 0.000 1.315 54 D CA 0.678 54.667 54.000 -0.019 0.000 0.937 54 D CB 1.649 42.481 40.800 0.053 0.000 1.133 54 D HN 0.952 nan 8.370 nan 0.000 0.489 55 T N -5.288 109.246 114.554 -0.034 0.000 3.186 55 T HA 0.096 4.446 4.350 -0.000 0.000 0.292 55 T C 1.357 176.079 174.700 0.036 0.000 0.915 55 T CA -0.087 62.007 62.100 -0.010 0.000 0.902 55 T CB -0.156 68.662 68.868 -0.083 0.000 1.192 55 T HN 0.408 nan 8.240 nan 0.000 0.563 56 T N 2.716 117.293 114.554 0.037 0.000 2.737 56 T HA 0.038 4.388 4.350 -0.000 0.000 0.265 56 T C 1.711 176.444 174.700 0.055 0.000 1.038 56 T CA 1.082 63.207 62.100 0.042 0.000 1.144 56 T CB -0.368 68.521 68.868 0.034 0.000 0.866 56 T HN 0.197 nan 8.240 nan 0.000 0.434 57 L N 1.457 122.721 121.223 0.069 0.000 2.131 57 L HA -0.016 4.324 4.340 -0.000 0.000 0.210 57 L C 2.241 179.159 176.870 0.080 0.000 1.092 57 L CA 1.330 56.214 54.840 0.073 0.000 0.759 57 L CB -0.568 41.543 42.059 0.087 0.000 0.903 57 L HN 0.077 nan 8.230 nan 0.000 0.435 58 V N -0.770 119.205 119.914 0.101 0.000 2.256 58 V HA -0.139 3.981 4.120 -0.000 0.000 0.240 58 V C 2.552 178.690 176.094 0.073 0.000 1.036 58 V CA 1.470 63.830 62.300 0.100 0.000 1.008 58 V CB -0.675 31.230 31.823 0.137 0.000 0.648 58 V HN 0.340 nan 8.190 nan 0.000 0.453 59 E N 0.607 120.849 120.200 0.070 0.000 2.086 59 E HA -0.281 4.069 4.350 -0.000 0.000 0.200 59 E C 2.090 178.728 176.600 0.063 0.000 1.012 59 E CA 1.289 57.734 56.400 0.075 0.000 0.812 59 E CB -0.435 29.309 29.700 0.074 0.000 0.743 59 E HN 0.439 nan 8.360 nan 0.000 0.453 60 K N 0.881 121.313 120.400 0.053 0.000 2.664 60 K HA -0.126 4.194 4.320 -0.000 0.000 0.193 60 K C 0.757 177.379 176.600 0.036 0.000 1.028 60 K CA 0.550 56.862 56.287 0.042 0.000 1.005 60 K CB 0.232 32.754 32.500 0.037 0.000 0.815 60 K HN -0.032 nan 8.250 nan 0.000 0.496 61 E N -1.157 119.066 120.200 0.039 0.000 2.562 61 E HA 0.075 4.425 4.350 -0.000 0.000 0.214 61 E C 0.859 177.474 176.600 0.025 0.000 0.979 61 E CA 0.541 56.958 56.400 0.028 0.000 1.002 61 E CB 1.164 30.879 29.700 0.025 0.000 1.048 61 E HN 0.483 nan 8.360 nan 0.000 0.488 62 G N 1.509 110.332 108.800 0.038 0.000 2.213 62 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.236 62 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.236 62 G C 0.418 175.350 174.900 0.053 0.000 0.991 62 G CA 0.073 45.195 45.100 0.037 0.000 0.629 62 G HN 0.231 nan 8.290 nan 0.000 0.517 63 I N 2.071 122.675 120.570 0.056 0.000 2.379 63 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 63 I C 0.703 176.892 176.117 0.119 0.000 1.063 63 I CA -0.857 60.483 61.300 0.066 0.000 1.351 63 I CB 0.710 38.729 38.000 0.032 0.000 1.410 63 I HN 0.191 nan 8.210 nan 0.000 0.505 64 H N 6.558 125.644 119.070 0.026 0.000 2.742 64 H HA 0.305 4.861 4.556 -0.000 0.000 0.302 64 H C -0.927 174.427 175.328 0.043 0.000 1.069 64 H CA -0.265 55.807 56.048 0.040 0.000 1.446 64 H CB 0.820 30.610 29.762 0.046 0.000 1.462 64 H HN 0.264 nan 8.280 nan 0.000 0.499 65 V N 8.296 128.011 119.914 -0.333 0.000 2.311 65 V HA 0.205 4.325 4.120 -0.000 0.000 0.275 65 V C -0.089 175.769 176.094 -0.394 0.000 1.022 65 V CA -0.604 61.536 62.300 -0.267 0.000 0.830 65 V CB 0.522 32.278 31.823 -0.113 0.000 1.012 65 V HN 0.609 nan 8.190 nan 0.000 0.452 66 L N 5.560 126.575 121.223 -0.347 0.000 2.296 66 L HA 0.666 5.006 4.340 -0.000 0.000 0.286 66 L C -0.815 175.794 176.870 -0.435 0.000 1.023 66 L CA -0.574 54.116 54.840 -0.250 0.000 0.812 66 L CB 1.819 43.810 42.059 -0.113 0.000 1.223 66 L HN 0.672 nan 8.230 nan 0.000 0.421 67 D N 1.764 122.013 120.400 -0.252 0.000 2.696 67 D HA 0.334 4.974 4.640 -0.000 0.000 0.251 67 D C -1.013 175.337 176.300 0.083 0.000 1.188 67 D CA -0.560 53.297 54.000 -0.239 0.000 0.876 67 D CB 1.108 41.839 40.800 -0.116 0.000 1.334 67 D HN 0.286 nan 8.370 nan 0.000 0.540 68 W N 1.231 122.547 121.300 0.027 0.000 1.513 68 W HA 0.303 4.963 4.660 -0.000 0.000 0.311 68 W C -2.576 174.004 176.519 0.101 0.000 0.821 68 W CA -2.345 55.044 57.345 0.074 0.000 2.622 68 W CB -0.833 28.698 29.460 0.117 0.000 1.907 68 W HN 0.179 nan 8.180 nan 0.000 0.562 69 P HA -0.068 nan 4.420 nan 0.000 0.269 69 P C -0.550 176.817 177.300 0.110 0.000 1.185 69 P CA 1.150 64.224 63.100 -0.044 0.000 0.769 69 P CB 0.278 31.933 31.700 -0.076 0.000 0.809 70 F N -1.740 118.200 119.950 -0.017 0.000 2.665 70 F HA 0.345 4.872 4.527 -0.000 0.000 0.308 70 F C -0.883 174.892 175.800 -0.041 0.000 1.112 70 F CA -1.491 56.499 58.000 -0.017 0.000 0.972 70 F CB 0.530 39.526 39.000 -0.007 0.000 1.295 70 F HN 0.036 nan 8.300 nan 0.000 0.440 71 D N 2.414 122.927 120.400 0.188 0.000 2.660 71 D HA -0.086 4.554 4.640 -0.000 0.000 0.253 71 D C -0.255 176.098 176.300 0.089 0.000 1.256 71 D CA 1.078 55.132 54.000 0.089 0.000 0.914 71 D CB 0.234 41.083 40.800 0.081 0.000 1.137 71 D HN 0.745 nan 8.370 nan 0.000 0.542 72 D N 1.208 121.591 120.400 -0.028 0.000 2.359 72 D HA 0.219 4.859 4.640 -0.000 0.000 0.273 72 D C 1.204 177.503 176.300 -0.001 0.000 1.362 72 D CA 0.625 54.597 54.000 -0.046 0.000 1.010 72 D CB -0.153 40.587 40.800 -0.100 0.000 1.090 72 D HN 0.537 nan 8.370 nan 0.000 0.521 73 G N 2.275 111.093 108.800 0.030 0.000 2.485 73 G HA2 0.044 4.004 3.960 -0.000 0.000 0.181 73 G HA3 0.044 4.004 3.960 -0.000 0.000 0.181 73 G C 0.177 175.088 174.900 0.019 0.000 0.999 73 G CA -0.111 45.000 45.100 0.017 0.000 0.721 73 G HN 0.877 nan 8.290 nan 0.000 0.486 74 A N 1.183 124.031 122.820 0.048 0.000 2.274 74 A HA 0.792 5.112 4.320 -0.000 0.000 0.309 74 A C -2.285 175.268 177.584 -0.052 0.000 1.226 74 A CA -1.350 50.700 52.037 0.022 0.000 0.853 74 A CB 0.620 19.654 19.000 0.056 0.000 1.146 74 A HN 0.055 nan 8.150 nan 0.000 0.518 75 P HA 0.051 nan 4.420 nan 0.000 0.261 75 P C -2.303 174.744 177.300 -0.422 0.000 1.173 75 P CA -0.422 62.460 63.100 -0.364 0.000 0.760 75 P CB 0.011 31.625 31.700 -0.142 0.000 0.783 76 P HA -0.138 nan 4.420 nan 0.000 0.237 76 P C 0.444 177.334 177.300 -0.683 0.000 1.149 76 P CA 0.949 63.301 63.100 -1.246 0.000 1.254 76 P CB -0.324 30.818 31.700 -0.930 0.000 1.382 77 S N 3.240 118.621 115.700 -0.532 0.000 2.687 77 S HA -0.281 4.189 4.470 -0.000 0.000 0.632 77 S C 1.121 175.664 174.600 -0.096 0.000 3.257 77 S CA 1.437 59.502 58.200 -0.224 0.000 3.509 77 S CB -0.797 62.295 63.200 -0.181 0.000 0.332 77 S HN 0.667 nan 8.310 nan 0.000 1.770 78 N N -0.525 118.150 118.700 -0.042 0.000 2.297 78 N HA 0.059 4.799 4.740 -0.000 0.000 0.247 78 N C 1.499 177.013 175.510 0.007 0.000 1.138 78 N CA 0.878 53.933 53.050 0.010 0.000 0.813 78 N CB -0.336 38.153 38.487 0.004 0.000 1.496 78 N HN 0.609 nan 8.380 nan 0.000 0.480 79 Q N 1.577 121.360 119.800 -0.028 0.000 2.008 79 Q HA 0.181 4.521 4.340 -0.000 0.000 0.196 79 Q C 2.052 178.013 176.000 -0.065 0.000 0.973 79 Q CA 1.508 57.281 55.803 -0.050 0.000 0.826 79 Q CB -0.563 28.128 28.738 -0.079 0.000 0.894 79 Q HN 0.381 nan 8.270 nan 0.000 0.439 80 I N 0.285 120.806 120.570 -0.081 0.000 2.147 80 I HA -0.384 3.786 4.170 -0.000 0.000 0.245 80 I C 2.164 178.346 176.117 0.110 0.000 1.059 80 I CA 1.472 62.745 61.300 -0.045 0.000 1.320 80 I CB -0.585 37.457 38.000 0.070 0.000 1.021 80 I HN 0.142 nan 8.210 nan 0.000 0.415 81 V N 0.886 120.872 119.914 0.121 0.000 2.278 81 V HA -0.371 3.749 4.120 -0.000 0.000 0.251 81 V C 2.081 178.333 176.094 0.262 0.000 1.062 81 V CA 2.377 64.818 62.300 0.236 0.000 1.038 81 V CB -0.710 31.249 31.823 0.228 0.000 0.646 81 V HN 0.477 nan 8.190 nan 0.000 0.447 82 D N -0.513 119.971 120.400 0.141 0.000 2.178 82 D HA -0.134 4.506 4.640 -0.000 0.000 0.202 82 D C 1.831 178.189 176.300 0.097 0.000 0.974 82 D CA 1.248 55.312 54.000 0.105 0.000 0.841 82 D CB -0.231 40.594 40.800 0.041 0.000 0.953 82 D HN 0.499 nan 8.370 nan 0.000 0.478 83 D N 0.089 120.502 120.400 0.021 0.000 2.149 83 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 83 D C 1.849 178.377 176.300 0.378 0.000 0.972 83 D CA 0.338 54.319 54.000 -0.032 0.000 0.835 83 D CB -0.256 40.126 40.800 -0.697 0.000 0.966 83 D HN 0.414 nan 8.370 nan 0.000 0.476 84 W N 1.148 122.652 121.300 0.339 0.000 2.348 84 W HA -0.228 4.432 4.660 -0.000 0.000 0.324 84 W C 1.829 178.531 176.519 0.305 0.000 1.209 84 W CA 0.311 57.929 57.345 0.455 0.000 1.275 84 W CB -0.335 29.349 29.460 0.372 0.000 1.175 84 W HN -0.092 nan 8.180 nan 0.000 0.461 85 L N 1.456 122.791 121.223 0.185 0.000 1.978 85 L HA -0.306 4.034 4.340 -0.000 0.000 0.218 85 L C 2.966 179.858 176.870 0.037 0.000 1.075 85 L CA 2.599 57.452 54.840 0.023 0.000 0.767 85 L CB -1.815 40.315 42.059 0.118 0.000 0.890 85 L HN 0.076 nan 8.230 nan 0.000 0.434 86 S N -1.267 114.489 115.700 0.094 0.000 2.383 86 S HA -0.196 4.274 4.470 -0.000 0.000 0.229 86 S C 2.002 176.662 174.600 0.099 0.000 1.030 86 S CA 1.546 59.795 58.200 0.082 0.000 1.002 86 S CB -0.340 62.906 63.200 0.077 0.000 0.829 86 S HN 0.319 nan 8.310 nan 0.000 0.467 87 L N 1.467 122.785 121.223 0.157 0.000 2.023 87 L HA 0.074 4.414 4.340 -0.000 0.000 0.205 87 L C 2.334 179.255 176.870 0.084 0.000 1.073 87 L CA 1.699 56.645 54.840 0.176 0.000 0.745 87 L CB -0.867 41.402 42.059 0.350 0.000 0.900 87 L HN 0.204 nan 8.230 nan 0.000 0.435 88 V N 0.306 120.207 119.914 -0.023 0.000 2.332 88 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 88 V C 2.667 178.882 176.094 0.202 0.000 1.055 88 V CA 2.196 64.533 62.300 0.061 0.000 1.038 88 V CB -0.895 30.793 31.823 -0.225 0.000 0.651 88 V HN 0.555 nan 8.190 nan 0.000 0.450 89 K N -0.041 120.413 120.400 0.089 0.000 2.015 89 K HA -0.239 4.081 4.320 -0.000 0.000 0.216 89 K C 1.886 178.554 176.600 0.112 0.000 1.052 89 K CA 2.302 58.636 56.287 0.077 0.000 0.937 89 K CB -0.286 32.231 32.500 0.028 0.000 0.719 89 K HN 0.443 nan 8.250 nan 0.000 0.446 90 I N 0.649 121.272 120.570 0.089 0.000 2.209 90 I HA -0.283 3.887 4.170 -0.000 0.000 0.220 90 I C 2.248 178.403 176.117 0.063 0.000 1.056 90 I CA 0.737 62.078 61.300 0.069 0.000 1.354 90 I CB -0.528 37.500 38.000 0.046 0.000 1.145 90 I HN 0.131 nan 8.210 nan 0.000 0.396 91 K N 0.802 121.198 120.400 -0.007 0.000 2.163 91 K HA -0.295 4.025 4.320 -0.000 0.000 0.222 91 K C 1.835 178.347 176.600 -0.147 0.000 0.990 91 K CA 2.306 58.515 56.287 -0.130 0.000 0.959 91 K CB -1.439 30.889 32.500 -0.286 0.000 0.882 91 K HN 0.275 nan 8.250 nan 0.000 0.472 92 F N 0.376 120.328 119.950 0.003 0.000 2.411 92 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 92 F C 2.601 178.410 175.800 0.014 0.000 1.077 92 F CA 1.209 59.205 58.000 -0.007 0.000 1.439 92 F CB -0.193 38.800 39.000 -0.012 0.000 1.085 92 F HN 0.186 nan 8.300 nan 0.000 0.564 93 R N 0.259 120.854 120.500 0.160 0.000 2.142 93 R HA -0.027 4.313 4.340 -0.000 0.000 0.204 93 R C 2.152 178.483 176.300 0.050 0.000 1.059 93 R CA 0.577 56.739 56.100 0.103 0.000 1.055 93 R CB -0.177 30.175 30.300 0.087 0.000 0.976 93 R HN 0.280 nan 8.270 nan 0.000 0.483 94 E N 0.977 121.192 120.200 0.025 0.000 2.023 94 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 94 E C -0.488 176.109 176.600 -0.005 0.000 1.003 94 E CA 1.351 57.752 56.400 0.002 0.000 0.809 94 E CB 0.149 29.839 29.700 -0.015 0.000 0.755 94 E HN 0.344 nan 8.360 nan 0.000 0.449 95 E N 1.333 121.519 120.200 -0.023 0.000 2.149 95 E HA 0.306 4.655 4.350 -0.000 0.000 0.255 95 E C -2.474 174.123 176.600 -0.004 0.000 0.888 95 E CA -2.275 54.112 56.400 -0.022 0.000 0.742 95 E CB 1.816 31.489 29.700 -0.045 0.000 1.164 95 E HN 0.150 nan 8.360 nan 0.000 0.422 96 P HA 0.055 nan 4.420 nan 0.000 0.271 96 P C 0.598 177.925 177.300 0.046 0.000 1.216 96 P CA 0.310 63.440 63.100 0.051 0.000 0.776 96 P CB 0.748 32.473 31.700 0.042 0.000 0.881 97 G N 1.417 110.264 108.800 0.077 0.000 2.273 97 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.280 97 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.280 97 G C 0.552 175.481 174.900 0.048 0.000 1.047 97 G CA 0.189 45.329 45.100 0.067 0.000 0.869 97 G HN 0.774 nan 8.290 nan 0.000 0.502 98 C N -1.923 117.393 119.300 0.026 0.000 1.664 98 C HA 0.950 5.410 4.460 -0.000 0.000 0.147 98 C C 1.197 176.172 174.990 -0.025 0.000 2.948 98 C CA -0.475 58.523 59.018 -0.033 0.000 1.904 98 C CB 1.433 29.102 27.740 -0.117 0.000 2.561 98 C HN 1.838 nan 8.230 nan 0.000 0.278 99 C N -0.728 118.503 119.300 -0.115 0.000 3.136 99 C HA 0.590 5.050 4.460 -0.000 0.000 0.376 99 C C -2.018 172.940 174.990 -0.053 0.000 1.114 99 C CA -0.326 58.663 59.018 -0.049 0.000 1.110 99 C CB -0.150 27.611 27.740 0.035 0.000 1.452 99 C HN 0.791 nan 8.230 nan 0.000 0.542 100 I N 4.339 124.963 120.570 0.090 0.000 2.382 100 I HA 0.623 4.793 4.170 -0.000 0.000 0.286 100 I C 0.638 176.954 176.117 0.332 0.000 1.002 100 I CA 0.069 61.521 61.300 0.253 0.000 1.135 100 I CB 1.583 39.905 38.000 0.536 0.000 1.288 100 I HN 0.884 nan 8.210 nan 0.000 0.448 101 A N 6.482 129.408 122.820 0.176 0.000 2.269 101 A HA 0.710 5.030 4.320 -0.000 0.000 0.302 101 A C -0.445 177.218 177.584 0.132 0.000 1.266 101 A CA -0.426 51.684 52.037 0.122 0.000 0.894 101 A CB 0.446 19.460 19.000 0.023 0.000 1.147 101 A HN 0.451 nan 8.150 nan 0.000 0.537 102 V N 4.758 124.739 119.914 0.112 0.000 2.398 102 V HA 0.503 4.623 4.120 -0.000 0.000 0.286 102 V C -0.202 175.928 176.094 0.060 0.000 1.026 102 V CA -0.241 62.062 62.300 0.004 0.000 0.868 102 V CB 1.171 32.887 31.823 -0.178 0.000 0.982 102 V HN 1.116 nan 8.190 nan 0.000 0.443 103 H N 2.271 121.278 119.070 -0.106 0.000 2.806 103 H HA 0.870 5.426 4.556 -0.000 0.000 0.367 103 H C -0.591 174.656 175.328 -0.136 0.000 1.136 103 H CA -0.507 55.483 56.048 -0.095 0.000 1.178 103 H CB 2.100 31.851 29.762 -0.017 0.000 1.718 103 H HN 0.588 nan 8.280 nan 0.000 0.540 104 S N 1.802 117.298 115.700 -0.341 0.000 2.740 104 S HA 0.364 4.834 4.470 -0.000 0.000 0.300 104 S C 1.154 175.583 174.600 -0.286 0.000 1.147 104 S CA -0.323 57.631 58.200 -0.410 0.000 0.871 104 S CB 1.068 64.074 63.200 -0.324 0.000 1.173 104 S HN 0.857 nan 8.310 nan 0.000 0.510 105 V N -0.918 118.854 119.914 -0.237 0.000 2.219 105 V HA -0.052 4.068 4.120 -0.000 0.000 0.248 105 V C 2.507 178.551 176.094 -0.084 0.000 1.053 105 V CA 2.062 64.278 62.300 -0.141 0.000 1.009 105 V CB -1.975 29.773 31.823 -0.126 0.000 0.636 105 V HN 1.062 nan 8.190 nan 0.000 0.445 106 A N -0.045 122.718 122.820 -0.095 0.000 1.975 106 A HA 0.379 4.699 4.320 -0.000 0.000 0.215 106 A C 2.268 179.811 177.584 -0.068 0.000 1.170 106 A CA 1.553 53.553 52.037 -0.062 0.000 0.656 106 A CB -0.944 18.011 19.000 -0.074 0.000 0.821 106 A HN 1.969 nan 8.150 nan 0.000 0.449 107 G N -0.540 108.188 108.800 -0.121 0.000 2.179 107 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.257 107 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.257 107 G C 0.545 175.336 174.900 -0.182 0.000 1.010 107 G CA 0.650 45.663 45.100 -0.145 0.000 0.736 107 G HN 1.284 nan 8.290 nan 0.000 0.513 108 L N -3.659 117.451 121.223 -0.188 0.000 3.086 108 L HA 0.566 4.906 4.340 -0.000 0.000 0.274 108 L C 0.996 177.688 176.870 -0.296 0.000 1.184 108 L CA 1.022 55.716 54.840 -0.245 0.000 1.002 108 L CB -0.493 41.472 42.059 -0.157 0.000 1.383 108 L HN 0.265 nan 8.230 nan 0.000 0.582 109 G N 1.091 109.754 108.800 -0.229 0.000 2.667 109 G HA2 0.166 4.126 3.960 -0.000 0.000 0.209 109 G HA3 0.166 4.126 3.960 -0.000 0.000 0.209 109 G C 1.145 175.966 174.900 -0.133 0.000 1.963 109 G CA 0.035 45.037 45.100 -0.163 0.000 0.728 109 G HN 0.041 nan 8.290 nan 0.000 0.807 110 R N 0.631 121.066 120.500 -0.107 0.000 2.096 110 R HA -0.038 4.302 4.340 -0.000 0.000 0.240 110 R C 2.879 179.120 176.300 -0.098 0.000 1.139 110 R CA 1.591 57.664 56.100 -0.044 0.000 0.952 110 R CB -0.534 29.648 30.300 -0.198 0.000 0.854 110 R HN 0.356 nan 8.270 nan 0.000 0.436 111 A N 1.457 124.164 122.820 -0.188 0.000 1.892 111 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 111 A C -0.336 177.131 177.584 -0.196 0.000 1.188 111 A CA 1.487 53.399 52.037 -0.208 0.000 0.631 111 A CB -1.456 17.431 19.000 -0.188 0.000 0.822 111 A HN 0.203 nan 8.150 nan 0.000 0.447 112 P HA -0.084 nan 4.420 nan 0.000 0.215 112 P C 1.733 179.086 177.300 0.088 0.000 1.157 112 P CA 1.292 64.266 63.100 -0.210 0.000 0.863 112 P CB -0.151 31.091 31.700 -0.763 0.000 0.787 113 V N 0.228 120.252 119.914 0.183 0.000 2.222 113 V HA -0.295 3.825 4.120 -0.000 0.000 0.252 113 V C 2.500 178.640 176.094 0.076 0.000 1.060 113 V CA 1.855 64.319 62.300 0.272 0.000 1.027 113 V CB -1.414 30.505 31.823 0.159 0.000 0.644 113 V HN 0.094 nan 8.190 nan 0.000 0.448 114 L N -0.373 120.786 121.223 -0.108 0.000 1.991 114 L HA -0.271 4.069 4.340 -0.000 0.000 0.221 114 L C 2.498 179.286 176.870 -0.136 0.000 1.079 114 L CA 2.415 57.014 54.840 -0.401 0.000 0.778 114 L CB -1.060 40.484 42.059 -0.858 0.000 0.893 114 L HN 0.281 nan 8.230 nan 0.000 0.437 115 V N -0.016 119.801 119.914 -0.162 0.000 2.261 115 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 115 V C 2.750 178.861 176.094 0.029 0.000 1.047 115 V CA 1.708 63.923 62.300 -0.141 0.000 1.015 115 V CB -1.033 30.691 31.823 -0.166 0.000 0.642 115 V HN 0.552 nan 8.190 nan 0.000 0.446 116 A N -0.761 122.130 122.820 0.117 0.000 2.139 116 A HA -0.172 4.148 4.320 -0.000 0.000 0.221 116 A C 2.078 179.692 177.584 0.050 0.000 1.159 116 A CA 1.716 53.836 52.037 0.139 0.000 0.662 116 A CB -0.446 18.694 19.000 0.234 0.000 0.796 116 A HN 0.427 nan 8.150 nan 0.000 0.463 117 L N -0.806 120.455 121.223 0.063 0.000 2.013 117 L HA 0.038 4.377 4.340 -0.000 0.000 0.204 117 L C 2.992 179.896 176.870 0.056 0.000 1.081 117 L CA 1.937 56.761 54.840 -0.028 0.000 0.751 117 L CB -1.194 40.889 42.059 0.040 0.000 0.901 117 L HN 0.328 nan 8.230 nan 0.000 0.440 118 A N -0.550 122.386 122.820 0.193 0.000 1.971 118 A HA -0.244 4.076 4.320 -0.000 0.000 0.222 118 A C 2.231 179.891 177.584 0.127 0.000 1.182 118 A CA 1.976 54.087 52.037 0.124 0.000 0.649 118 A CB -1.040 18.007 19.000 0.078 0.000 0.818 118 A HN 0.425 nan 8.150 nan 0.000 0.458 119 L N -0.854 120.406 121.223 0.061 0.000 2.275 119 L HA -0.129 4.211 4.340 -0.000 0.000 0.215 119 L C 2.161 178.942 176.870 -0.148 0.000 1.119 119 L CA 0.583 55.348 54.840 -0.125 0.000 0.790 119 L CB -0.548 41.445 42.059 -0.110 0.000 0.919 119 L HN 0.381 nan 8.230 nan 0.000 0.443 120 I N -0.358 120.200 120.570 -0.019 0.000 2.405 120 I HA -0.134 4.036 4.170 -0.000 0.000 0.236 120 I C 2.415 178.601 176.117 0.116 0.000 1.071 120 I CA 0.838 62.159 61.300 0.035 0.000 1.398 120 I CB -1.138 36.885 38.000 0.039 0.000 1.162 120 I HN 0.104 nan 8.210 nan 0.000 0.432 121 E N 1.387 121.675 120.200 0.145 0.000 2.208 121 E HA -0.204 4.146 4.350 -0.000 0.000 0.202 121 E C 1.677 178.402 176.600 0.208 0.000 1.014 121 E CA 1.526 58.046 56.400 0.200 0.000 0.819 121 E CB -0.538 29.274 29.700 0.187 0.000 0.735 121 E HN 0.457 nan 8.360 nan 0.000 0.469 122 G N -1.302 107.655 108.800 0.263 0.000 3.518 122 G HA2 0.482 4.442 3.960 -0.000 0.000 0.273 122 G HA3 0.482 4.442 3.960 -0.000 0.000 0.273 122 G C 0.314 175.518 174.900 0.507 0.000 1.199 122 G CA 0.187 45.581 45.100 0.490 0.000 0.899 122 G HN 0.568 nan 8.290 nan 0.000 0.533 123 G N -0.371 108.602 108.800 0.290 0.000 2.592 123 G HA2 0.273 4.233 3.960 -0.000 0.000 0.684 123 G HA3 0.273 4.233 3.960 -0.000 0.000 0.684 123 G C -0.109 174.857 174.900 0.110 0.000 1.291 123 G CA -0.291 44.952 45.100 0.239 0.000 0.891 123 G HN 1.513 nan 8.290 nan 0.000 0.544 124 M N -1.078 118.575 119.600 0.087 0.000 4.047 124 M HA -0.089 4.391 4.480 -0.000 0.000 0.157 124 M C 0.001 176.306 176.300 0.008 0.000 1.532 124 M CA 0.134 55.429 55.300 -0.009 0.000 1.097 124 M CB -0.231 32.247 32.600 -0.202 0.000 1.346 124 M HN 0.930 nan 8.290 nan 0.000 0.190 125 K N 4.883 125.288 120.400 0.008 0.000 2.286 125 K HA 0.036 4.356 4.320 -0.000 0.000 0.256 125 K C 0.523 177.142 176.600 0.032 0.000 0.999 125 K CA 0.626 56.935 56.287 0.036 0.000 0.908 125 K CB 0.017 32.511 32.500 -0.009 0.000 0.981 125 K HN 0.742 nan 8.250 nan 0.000 0.500 126 Y N 0.468 120.751 120.300 -0.028 0.000 2.242 126 Y HA -0.158 4.392 4.550 -0.000 0.000 0.291 126 Y C 1.454 177.312 175.900 -0.070 0.000 1.137 126 Y CA 1.315 59.380 58.100 -0.058 0.000 1.181 126 Y CB -0.252 38.171 38.460 -0.061 0.000 0.989 126 Y HN 0.597 nan 8.280 nan 0.000 0.527 127 E N 0.976 120.712 120.200 -0.775 0.000 2.058 127 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 127 E C 1.670 178.120 176.600 -0.250 0.000 0.997 127 E CA 1.705 57.737 56.400 -0.613 0.000 0.801 127 E CB -0.460 28.939 29.700 -0.502 0.000 0.746 127 E HN 0.547 nan 8.360 nan 0.000 0.450 128 D N -0.007 120.292 120.400 -0.169 0.000 2.221 128 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 128 D C 1.639 177.924 176.300 -0.024 0.000 0.982 128 D CA 1.404 55.352 54.000 -0.087 0.000 0.857 128 D CB -0.234 40.514 40.800 -0.088 0.000 0.934 128 D HN 0.255 nan 8.370 nan 0.000 0.475 129 A N 0.050 122.854 122.820 -0.028 0.000 1.975 129 A HA 0.017 4.337 4.320 -0.000 0.000 0.215 129 A C 2.380 180.015 177.584 0.086 0.000 1.170 129 A CA 0.361 52.432 52.037 0.057 0.000 0.656 129 A CB -0.234 18.775 19.000 0.015 0.000 0.821 129 A HN 0.121 nan 8.150 nan 0.000 0.449 130 V N -0.012 119.882 119.914 -0.032 0.000 2.323 130 V HA -0.204 3.916 4.120 -0.000 0.000 0.244 130 V C 2.708 178.859 176.094 0.096 0.000 1.041 130 V CA 1.841 64.104 62.300 -0.061 0.000 1.025 130 V CB -0.604 31.106 31.823 -0.188 0.000 0.656 130 V HN 0.499 nan 8.190 nan 0.000 0.451 131 Q N -0.878 118.957 119.800 0.060 0.000 2.061 131 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 131 Q C 2.168 178.284 176.000 0.194 0.000 0.984 131 Q CA 1.778 57.639 55.803 0.098 0.000 0.846 131 Q CB -0.645 28.125 28.738 0.054 0.000 0.902 131 Q HN 0.609 nan 8.270 nan 0.000 0.421 132 F N 1.391 121.354 119.950 0.023 0.000 2.126 132 F HA -0.212 4.315 4.527 -0.000 0.000 0.299 132 F C 2.005 177.850 175.800 0.075 0.000 1.096 132 F CA 0.881 58.904 58.000 0.039 0.000 1.255 132 F CB -0.272 38.739 39.000 0.018 0.000 0.997 132 F HN -0.017 nan 8.300 nan 0.000 0.479 133 I N 0.142 120.760 120.570 0.079 0.000 2.286 133 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 133 I C 2.443 178.569 176.117 0.016 0.000 1.104 133 I CA 1.158 62.452 61.300 -0.010 0.000 1.397 133 I CB -1.220 36.924 38.000 0.241 0.000 1.072 133 I HN 0.138 nan 8.210 nan 0.000 0.417 134 R N 0.533 121.108 120.500 0.126 0.000 2.193 134 R HA -0.223 4.117 4.340 -0.000 0.000 0.229 134 R C 2.144 178.469 176.300 0.042 0.000 1.110 134 R CA 1.100 57.254 56.100 0.090 0.000 0.988 134 R CB -0.268 30.113 30.300 0.135 0.000 0.871 134 R HN 0.405 nan 8.270 nan 0.000 0.458 135 Q N 1.722 121.549 119.800 0.045 0.000 2.170 135 Q HA -0.164 4.176 4.340 -0.000 0.000 0.203 135 Q C 0.668 176.665 176.000 -0.006 0.000 0.976 135 Q CA 1.776 57.605 55.803 0.043 0.000 0.858 135 Q CB 0.214 29.014 28.738 0.104 0.000 0.907 135 Q HN 0.190 nan 8.270 nan 0.000 0.433 136 K N -1.088 119.274 120.400 -0.064 0.000 2.438 136 K HA 0.294 4.614 4.320 -0.000 0.000 0.205 136 K C -0.024 176.529 176.600 -0.079 0.000 1.033 136 K CA -0.101 56.137 56.287 -0.082 0.000 1.089 136 K CB 0.956 33.366 32.500 -0.150 0.000 0.857 136 K HN -0.100 nan 8.250 nan 0.000 0.522 137 R N 1.678 122.140 120.500 -0.064 0.000 2.470 137 R HA 0.050 4.390 4.340 -0.000 0.000 0.296 137 R C -1.398 174.871 176.300 -0.052 0.000 1.187 137 R CA -0.534 55.519 56.100 -0.078 0.000 1.310 137 R CB -0.191 30.028 30.300 -0.135 0.000 1.369 137 R HN 0.134 nan 8.270 nan 0.000 0.733 138 R N 0.013 120.502 120.500 -0.019 0.000 2.543 138 R HA 0.149 4.489 4.340 -0.000 0.000 0.280 138 R C 0.984 177.282 176.300 -0.004 0.000 0.885 138 R CA 1.578 57.680 56.100 0.003 0.000 1.130 138 R CB -0.379 29.925 30.300 0.007 0.000 0.871 138 R HN 0.421 nan 8.270 nan 0.000 0.424 139 G N 0.892 109.703 108.800 0.017 0.000 2.253 139 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.251 139 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.251 139 G C 0.474 175.373 174.900 -0.002 0.000 0.998 139 G CA 0.079 45.188 45.100 0.015 0.000 0.621 139 G HN 1.276 nan 8.290 nan 0.000 0.524 140 A N -0.088 122.696 122.820 -0.060 0.000 2.561 140 A HA 0.610 4.930 4.320 -0.000 0.000 0.234 140 A C 0.540 178.063 177.584 -0.103 0.000 1.055 140 A CA 1.079 52.975 52.037 -0.235 0.000 0.756 140 A CB -0.296 18.443 19.000 -0.435 0.000 0.986 140 A HN 1.714 nan 8.150 nan 0.000 0.505 141 F N -0.895 119.059 119.950 0.006 0.000 2.177 141 F HA -0.110 4.417 4.527 -0.000 0.000 0.381 141 F C 0.063 175.878 175.800 0.026 0.000 1.294 141 F CA 0.581 58.594 58.000 0.023 0.000 1.154 141 F CB -1.120 37.907 39.000 0.044 0.000 3.826 141 F HN 1.108 nan 8.300 nan 0.000 0.380 142 N N -0.673 118.170 118.700 0.239 0.000 2.469 142 N HA 0.720 5.460 4.740 -0.000 0.000 0.286 142 N C 0.318 175.905 175.510 0.129 0.000 1.275 142 N CA -0.298 52.835 53.050 0.139 0.000 0.790 142 N CB 1.267 39.804 38.487 0.084 0.000 1.446 142 N HN 0.260 nan 8.380 nan 0.000 0.501 143 S N -0.224 115.531 115.700 0.091 0.000 2.390 143 S HA -0.284 4.186 4.470 -0.000 0.000 0.234 143 S C 1.452 176.101 174.600 0.081 0.000 1.063 143 S CA 1.599 59.845 58.200 0.077 0.000 1.108 143 S CB -0.487 62.747 63.200 0.057 0.000 0.975 143 S HN 0.666 nan 8.310 nan 0.000 0.442 144 K N 1.315 121.761 120.400 0.076 0.000 1.973 144 K HA -0.147 4.173 4.320 -0.000 0.000 0.212 144 K C 2.229 178.895 176.600 0.109 0.000 1.047 144 K CA 1.767 58.100 56.287 0.076 0.000 0.937 144 K CB -0.816 31.717 32.500 0.054 0.000 0.721 144 K HN 0.533 nan 8.250 nan 0.000 0.440 145 Q N 0.568 120.440 119.800 0.119 0.000 2.047 145 Q HA -0.238 4.102 4.340 -0.000 0.000 0.211 145 Q C 2.482 178.596 176.000 0.190 0.000 1.005 145 Q CA 2.255 58.158 55.803 0.167 0.000 0.866 145 Q CB -0.504 28.392 28.738 0.264 0.000 0.938 145 Q HN 0.242 nan 8.270 nan 0.000 0.414 146 L N 0.649 121.950 121.223 0.129 0.000 1.963 146 L HA -0.261 4.079 4.340 -0.000 0.000 0.220 146 L C 2.486 179.380 176.870 0.040 0.000 1.076 146 L CA 1.325 56.202 54.840 0.063 0.000 0.772 146 L CB -0.806 41.307 42.059 0.090 0.000 0.892 146 L HN 0.399 nan 8.230 nan 0.000 0.435 147 L N -0.628 120.631 121.223 0.061 0.000 2.064 147 L HA -0.335 4.005 4.340 -0.000 0.000 0.216 147 L C 2.555 179.427 176.870 0.004 0.000 1.077 147 L CA 2.585 57.440 54.840 0.025 0.000 0.766 147 L CB -1.058 41.032 42.059 0.052 0.000 0.890 147 L HN 0.456 nan 8.230 nan 0.000 0.435 148 Y N 0.227 120.493 120.300 -0.057 0.000 2.242 148 Y HA -0.186 4.364 4.550 -0.000 0.000 0.291 148 Y C 2.458 178.308 175.900 -0.083 0.000 1.137 148 Y CA 1.724 59.795 58.100 -0.049 0.000 1.181 148 Y CB -0.384 38.072 38.460 -0.007 0.000 0.989 148 Y HN 0.168 nan 8.280 nan 0.000 0.527 149 L N 0.416 121.568 121.223 -0.119 0.000 1.994 149 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 149 L C 2.646 179.156 176.870 -0.599 0.000 1.071 149 L CA 1.973 56.617 54.840 -0.327 0.000 0.745 149 L CB -0.798 41.167 42.059 -0.156 0.000 0.892 149 L HN 0.311 nan 8.230 nan 0.000 0.431 150 E N 0.474 120.135 120.200 -0.898 0.000 2.108 150 E HA -0.278 4.072 4.350 -0.000 0.000 0.203 150 E C 1.817 178.088 176.600 -0.548 0.000 1.022 150 E CA 1.491 57.167 56.400 -1.206 0.000 0.823 150 E CB 0.162 29.450 29.700 -0.687 0.000 0.744 150 E HN 0.215 nan 8.360 nan 0.000 0.456 151 K N 0.071 120.251 120.400 -0.367 0.000 2.486 151 K HA -0.062 4.258 4.320 -0.000 0.000 0.194 151 K C 0.262 176.695 176.600 -0.277 0.000 1.033 151 K CA 0.028 56.160 56.287 -0.257 0.000 1.004 151 K CB -0.536 31.858 32.500 -0.177 0.000 0.798 151 K HN 0.243 nan 8.250 nan 0.000 0.495 152 Y N 1.821 121.841 120.300 -0.467 0.000 2.497 152 Y HA -0.002 4.548 4.550 -0.000 0.000 0.334 152 Y C 0.153 175.916 175.900 -0.228 0.000 1.199 152 Y CA -0.071 57.785 58.100 -0.407 0.000 1.425 152 Y CB 0.470 38.652 38.460 -0.462 0.000 1.291 152 Y HN -0.140 nan 8.280 nan 0.000 0.562 153 R N 8.256 128.189 120.500 -0.946 0.000 2.371 153 R HA 0.422 4.762 4.340 -0.000 0.000 0.312 153 R C -2.821 173.037 176.300 -0.737 0.000 0.980 153 R CA -2.120 53.632 56.100 -0.580 0.000 0.867 153 R CB 0.894 30.978 30.300 -0.360 0.000 1.163 153 R HN 0.512 nan 8.270 nan 0.000 0.492 154 P HA 0.127 nan 4.420 nan 0.000 0.274 154 P C -0.740 176.538 177.300 -0.036 0.000 1.231 154 P CA -0.307 62.785 63.100 -0.013 0.000 0.790 154 P CB 1.472 33.303 31.700 0.219 0.000 0.951 155 K N 1.158 121.571 120.400 0.021 0.000 2.186 155 K HA 0.121 4.441 4.320 -0.000 0.000 0.202 155 K C 0.604 177.220 176.600 0.027 0.000 1.052 155 K CA 0.422 56.712 56.287 0.006 0.000 0.965 155 K CB -0.219 32.293 32.500 0.020 0.000 0.746 155 K HN 0.252 nan 8.250 nan 0.000 0.457 156 M N 0.734 120.372 119.600 0.063 0.000 2.537 156 M HA -0.187 4.293 4.480 -0.000 0.000 0.205 156 M C -0.387 175.931 176.300 0.030 0.000 0.450 156 M CA 0.662 56.002 55.300 0.066 0.000 0.553 156 M CB -1.500 31.136 32.600 0.061 0.000 2.046 156 M HN 0.106 nan 8.290 nan 0.000 0.797 157 R N -0.061 120.448 120.500 0.014 0.000 2.363 157 R HA 0.390 4.730 4.340 -0.000 0.000 0.236 157 R C 0.049 176.307 176.300 -0.069 0.000 0.966 157 R CA -0.024 56.064 56.100 -0.019 0.000 1.100 157 R CB -0.181 30.111 30.300 -0.013 0.000 1.125 157 R HN 0.326 nan 8.270 nan 0.000 0.514 158 L N 1.900 123.066 121.223 -0.094 0.000 2.260 158 L HA 0.278 4.618 4.340 -0.000 0.000 0.289 158 L C 0.396 176.996 176.870 -0.451 0.000 1.057 158 L CA 0.157 54.825 54.840 -0.286 0.000 0.811 158 L CB 0.887 42.782 42.059 -0.273 0.000 1.184 158 L HN -0.183 nan 8.230 nan 0.000 0.429 159 R N 3.914 124.123 120.500 -0.485 0.000 2.393 159 R HA 0.638 4.978 4.340 -0.000 0.000 0.310 159 R C -0.997 174.969 176.300 -0.556 0.000 0.968 159 R CA -0.536 55.342 56.100 -0.370 0.000 0.867 159 R CB 1.424 31.628 30.300 -0.159 0.000 1.124 159 R HN 0.288 nan 8.270 nan 0.000 0.450 160 F N 0.000 119.948 119.950 -0.004 0.000 2.286 160 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 160 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 160 F CB 0.000 38.970 39.000 -0.051 0.000 1.145 160 F HN 0.000 nan 8.300 nan 0.000 0.574