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 1qxm_1_A DATA FIRST_RESID 4 DATA SEQUENCE TNANDLRNNE VFFISPSNNT NKVLDKISQS EVKLWNKLSG ANQKWRLIYD DATA SEQUENCE TNKQAYKIKV MDNTSLILTW NAPLSSVSVK TDTNGDNQYW YLLQNYISRN DATA SEQUENCE VIIRNYMNPN LVLQYNIDDT LMVSTQTSSS NQFFKFSNCI YEALNNRNCK DATA SEQUENCE LQTQLNSDRF LSKNLNSQII VLWQWFDSSR QKWIIEYNET KSAYTLKCQE DATA SEQUENCE NNRYLTWIQN SNNYVETYQS TDSLIQYWNI NYLDNDASKY ILYNLQDTNR DATA SEQUENCE VLDVYNSQIA NGTHVIVDSY HGNTNQQWII NLI 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.653 174.700 -0.079 0.000 1.109 4 T CA 0.000 62.073 62.100 -0.045 0.000 1.349 4 T CB 0.000 68.765 68.868 -0.171 0.000 0.612 5 N N 1.742 120.424 118.700 -0.031 0.000 2.235 5 N HA 0.332 5.072 4.740 0.000 0.000 0.209 5 N C 1.600 177.058 175.510 -0.086 0.000 1.122 5 N CA 0.537 53.584 53.050 -0.006 0.000 0.845 5 N CB 0.289 38.820 38.487 0.073 0.000 1.004 5 N HN 0.605 nan 8.380 nan 0.000 0.499 6 A N 0.815 123.392 122.820 -0.405 0.000 2.070 6 A HA -0.070 4.250 4.320 0.000 0.000 0.220 6 A C 1.455 178.821 177.584 -0.365 0.000 1.159 6 A CA 0.864 52.439 52.037 -0.771 0.000 0.656 6 A CB -0.316 17.509 19.000 -1.958 0.000 0.800 6 A HN 0.359 nan 8.150 nan 0.000 0.453 7 N N 0.839 119.430 118.700 -0.181 0.000 2.268 7 N HA 0.040 4.780 4.740 0.000 0.000 0.204 7 N C -0.879 174.769 175.510 0.230 0.000 1.124 7 N CA -0.019 53.097 53.050 0.110 0.000 0.838 7 N CB 0.093 38.650 38.487 0.117 0.000 0.994 7 N HN 0.355 nan 8.380 nan 0.000 0.489 8 D N 0.660 121.136 120.400 0.126 0.000 2.423 8 D HA 0.013 4.654 4.640 0.000 0.000 0.238 8 D C 0.995 177.395 176.300 0.166 0.000 1.142 8 D CA 0.108 54.168 54.000 0.101 0.000 0.884 8 D CB 1.260 42.106 40.800 0.077 0.000 1.199 8 D HN 0.062 nan 8.370 nan 0.000 0.438 9 L N 2.466 123.677 121.223 -0.020 0.000 2.650 9 L HA 0.074 4.414 4.340 0.000 0.000 0.239 9 L C 0.996 177.921 176.870 0.093 0.000 1.412 9 L CA 0.050 54.805 54.840 -0.142 0.000 1.219 9 L CB -0.724 41.093 42.059 -0.405 0.000 1.534 9 L HN -0.002 nan 8.230 nan 0.000 0.430 10 R N 0.514 121.162 120.500 0.247 0.000 2.594 10 R HA 0.070 4.411 4.340 0.000 0.000 0.272 10 R C 0.329 176.797 176.300 0.279 0.000 1.074 10 R CA -0.628 55.595 56.100 0.206 0.000 1.105 10 R CB 0.416 30.822 30.300 0.176 0.000 1.008 10 R HN 0.199 nan 8.270 nan 0.000 0.472 11 N N 1.370 120.181 118.700 0.184 0.000 2.479 11 N HA -0.118 4.622 4.740 0.000 0.000 0.257 11 N C 0.237 175.864 175.510 0.195 0.000 1.232 11 N CA 0.448 53.633 53.050 0.224 0.000 0.920 11 N CB 0.371 38.928 38.487 0.117 0.000 1.105 11 N HN 0.650 nan 8.380 nan 0.000 0.444 12 N N -0.174 118.660 118.700 0.223 0.000 2.800 12 N HA -0.195 4.545 4.740 0.000 0.000 0.250 12 N C -1.449 174.153 175.510 0.154 0.000 1.078 12 N CA 0.953 54.099 53.050 0.161 0.000 0.804 12 N CB -0.768 37.757 38.487 0.063 0.000 1.135 12 N HN 0.624 nan 8.380 nan 0.000 0.565 13 E N -0.493 119.839 120.200 0.220 0.000 2.222 13 E HA 0.523 4.873 4.350 0.000 0.000 0.267 13 E C -0.225 176.401 176.600 0.044 0.000 0.963 13 E CA -0.768 55.663 56.400 0.051 0.000 0.837 13 E CB 1.833 31.494 29.700 -0.064 0.000 1.183 13 E HN 0.042 nan 8.360 nan 0.000 0.403 14 V N 3.017 122.807 119.914 -0.206 0.000 2.435 14 V HA 0.467 4.588 4.120 0.000 0.000 0.290 14 V C -0.624 175.263 176.094 -0.345 0.000 1.030 14 V CA -0.461 61.812 62.300 -0.045 0.000 0.881 14 V CB 0.442 32.348 31.823 0.138 0.000 0.983 14 V HN 0.449 nan 8.190 nan 0.000 0.445 15 F N 2.926 122.921 119.950 0.076 0.000 2.640 15 F HA 0.690 5.217 4.527 0.000 0.000 0.324 15 F C -0.563 175.211 175.800 -0.044 0.000 1.077 15 F CA -1.016 56.999 58.000 0.025 0.000 0.965 15 F CB 1.509 40.608 39.000 0.166 0.000 1.351 15 F HN 0.225 nan 8.300 nan 0.000 0.487 16 F N 1.987 122.134 119.950 0.327 0.000 2.420 16 F HA 0.580 5.107 4.527 0.001 0.000 0.342 16 F C -0.076 175.724 175.800 -0.001 0.000 1.113 16 F CA -0.990 57.127 58.000 0.196 0.000 1.059 16 F CB 1.158 40.248 39.000 0.150 0.000 1.128 16 F HN 0.085 nan 8.300 nan 0.000 0.475 17 I N 3.284 123.874 120.570 0.034 0.000 2.355 17 I HA 0.351 4.521 4.170 0.000 0.000 0.288 17 I C -0.466 175.587 176.117 -0.107 0.000 0.999 17 I CA -0.359 60.704 61.300 -0.394 0.000 1.163 17 I CB 1.279 38.781 38.000 -0.830 0.000 1.316 17 I HN 0.592 nan 8.210 nan 0.000 0.454 18 S N 7.177 122.867 115.700 -0.018 0.000 2.600 18 S HA 0.683 5.153 4.470 0.000 0.000 0.300 18 S C -2.841 171.757 174.600 -0.003 0.000 1.087 18 S CA -1.768 56.439 58.200 0.012 0.000 0.965 18 S CB 2.124 65.317 63.200 -0.012 0.000 1.089 18 S HN 0.282 nan 8.310 nan 0.000 0.496 19 P HA 0.132 nan 4.420 nan 0.000 0.271 19 P C 0.971 178.060 177.300 -0.352 0.000 1.218 19 P CA -0.236 62.388 63.100 -0.793 0.000 0.780 19 P CB 0.950 31.737 31.700 -1.522 0.000 0.901 20 S N 1.846 117.444 115.700 -0.171 0.000 2.442 20 S HA -0.177 4.293 4.470 0.000 0.000 0.236 20 S C 1.294 175.900 174.600 0.011 0.000 1.007 20 S CA 1.153 59.365 58.200 0.020 0.000 0.965 20 S CB -1.080 62.223 63.200 0.172 0.000 0.773 20 S HN 0.612 nan 8.310 nan 0.000 0.504 21 N N 1.522 120.215 118.700 -0.012 0.000 2.398 21 N HA 0.058 4.799 4.740 0.000 0.000 0.188 21 N C -0.266 175.214 175.510 -0.050 0.000 1.122 21 N CA 0.057 53.109 53.050 0.004 0.000 0.866 21 N CB -0.438 38.093 38.487 0.073 0.000 0.970 21 N HN 0.398 nan 8.380 nan 0.000 0.462 22 N N -0.405 118.232 118.700 -0.106 0.000 2.699 22 N HA 0.006 4.746 4.740 0.000 0.000 0.271 22 N C -0.516 174.935 175.510 -0.097 0.000 1.216 22 N CA -0.117 52.874 53.050 -0.099 0.000 0.844 22 N CB 1.159 39.573 38.487 -0.123 0.000 1.462 22 N HN -0.018 nan 8.380 nan 0.000 0.555 23 T N 0.881 115.399 114.554 -0.061 0.000 3.113 23 T HA 0.089 4.440 4.350 0.000 0.000 0.263 23 T C 0.715 175.374 174.700 -0.070 0.000 1.143 23 T CA 0.984 63.056 62.100 -0.047 0.000 1.090 23 T CB -0.061 68.796 68.868 -0.018 0.000 0.922 23 T HN 0.386 nan 8.240 nan 0.000 0.521 24 N N 0.880 119.531 118.700 -0.083 0.000 2.336 24 N HA 0.143 4.883 4.740 0.000 0.000 0.189 24 N C 0.017 175.461 175.510 -0.110 0.000 1.113 24 N CA 0.251 53.243 53.050 -0.098 0.000 0.858 24 N CB 0.541 38.974 38.487 -0.090 0.000 0.970 24 N HN 0.482 nan 8.380 nan 0.000 0.471 25 K N 0.595 120.933 120.400 -0.104 0.000 2.259 25 K HA 0.563 4.883 4.320 0.000 0.000 0.249 25 K C -0.538 176.035 176.600 -0.044 0.000 0.942 25 K CA -0.762 55.474 56.287 -0.084 0.000 0.816 25 K CB 2.897 35.332 32.500 -0.108 0.000 1.155 25 K HN -0.200 nan 8.250 nan 0.000 0.428 26 V N -0.774 119.160 119.914 0.033 0.000 3.114 26 V HA 0.460 4.580 4.120 0.000 0.000 0.308 26 V C -0.935 175.254 176.094 0.159 0.000 1.168 26 V CA -1.391 60.965 62.300 0.093 0.000 1.015 26 V CB 1.549 33.462 31.823 0.149 0.000 1.050 26 V HN 0.633 nan 8.190 nan 0.000 0.433 27 L N 2.866 124.166 121.223 0.130 0.000 2.513 27 L HA 0.464 4.804 4.340 0.000 0.000 0.272 27 L C -0.181 176.925 176.870 0.394 0.000 1.187 27 L CA 1.186 56.087 54.840 0.103 0.000 0.895 27 L CB -0.233 41.652 42.059 -0.290 0.000 1.147 27 L HN 1.013 nan 8.230 nan 0.000 0.483 28 D N 4.603 125.207 120.400 0.341 0.000 2.757 28 D HA 0.166 4.806 4.640 0.000 0.000 0.249 28 D C -1.060 175.394 176.300 0.257 0.000 1.168 28 D CA -0.613 53.578 54.000 0.318 0.000 0.870 28 D CB 1.496 42.433 40.800 0.228 0.000 1.411 28 D HN 0.592 nan 8.370 nan 0.000 0.525 29 K N 4.952 125.474 120.400 0.204 0.000 2.250 29 K HA 0.191 4.511 4.320 0.000 0.000 0.285 29 K C 1.427 178.012 176.600 -0.024 0.000 1.097 29 K CA -0.348 56.004 56.287 0.108 0.000 0.913 29 K CB 0.206 32.700 32.500 -0.009 0.000 1.179 29 K HN 0.550 nan 8.250 nan 0.000 0.462 30 I N 0.357 120.898 120.570 -0.048 0.000 3.030 30 I HA 0.031 4.202 4.170 0.000 0.000 0.270 30 I C 0.447 176.499 176.117 -0.109 0.000 1.211 30 I CA -0.139 61.074 61.300 -0.146 0.000 1.479 30 I CB 0.147 38.018 38.000 -0.215 0.000 1.105 30 I HN 0.452 nan 8.210 nan 0.000 0.447 31 S N -0.493 115.174 115.700 -0.056 0.000 2.819 31 S HA 0.350 4.820 4.470 0.000 0.000 0.299 31 S C 0.284 174.871 174.600 -0.022 0.000 1.192 31 S CA -0.681 57.493 58.200 -0.044 0.000 0.847 31 S CB 1.147 64.327 63.200 -0.033 0.000 1.224 31 S HN 0.081 nan 8.310 nan 0.000 0.537 32 Q N 0.705 120.494 119.800 -0.017 0.000 2.515 32 Q HA 0.143 4.483 4.340 0.000 0.000 0.212 32 Q C 1.504 177.512 176.000 0.014 0.000 0.970 32 Q CA 1.318 57.117 55.803 -0.007 0.000 0.941 32 Q CB 0.040 28.772 28.738 -0.011 0.000 0.998 32 Q HN 0.830 nan 8.270 nan 0.000 0.518 33 S N -2.793 112.920 115.700 0.022 0.000 2.658 33 S HA 0.119 4.590 4.470 0.000 0.000 0.277 33 S C 0.422 175.057 174.600 0.058 0.000 1.078 33 S CA -0.512 57.712 58.200 0.041 0.000 1.124 33 S CB 0.688 63.907 63.200 0.031 0.000 1.016 33 S HN 0.192 nan 8.310 nan 0.000 0.543 34 E N 1.961 122.188 120.200 0.045 0.000 2.231 34 E HA 0.543 4.893 4.350 0.000 0.000 0.277 34 E C -0.614 176.030 176.600 0.074 0.000 0.999 34 E CA -0.768 55.665 56.400 0.055 0.000 0.827 34 E CB 1.792 31.512 29.700 0.033 0.000 1.101 34 E HN 0.377 nan 8.360 nan 0.000 0.393 35 V N 1.005 120.974 119.914 0.093 0.000 2.864 35 V HA 0.778 4.898 4.120 0.000 0.000 0.314 35 V C -0.626 175.528 176.094 0.101 0.000 1.073 35 V CA -0.848 61.522 62.300 0.117 0.000 0.956 35 V CB 1.687 33.574 31.823 0.108 0.000 1.023 35 V HN 0.813 nan 8.190 nan 0.000 0.435 36 K N 2.130 122.605 120.400 0.126 0.000 2.625 36 K HA 0.545 4.865 4.320 0.000 0.000 0.284 36 K C -1.888 174.836 176.600 0.206 0.000 0.984 36 K CA -0.923 55.458 56.287 0.157 0.000 0.865 36 K CB 2.302 34.902 32.500 0.166 0.000 1.468 36 K HN 0.848 nan 8.250 nan 0.000 0.407 37 L N 2.777 124.125 121.223 0.208 0.000 2.349 37 L HA 0.395 4.736 4.340 0.000 0.000 0.275 37 L C -0.308 176.750 176.870 0.313 0.000 1.115 37 L CA -0.238 54.715 54.840 0.189 0.000 0.820 37 L CB 0.624 42.735 42.059 0.085 0.000 1.135 37 L HN 0.538 nan 8.230 nan 0.000 0.445 38 W N 4.186 125.498 121.300 0.021 0.000 3.083 38 W HA 0.197 4.857 4.660 0.001 0.000 0.333 38 W C -0.628 175.887 176.519 -0.006 0.000 1.217 38 W CA -0.905 56.449 57.345 0.015 0.000 1.170 38 W CB 1.893 31.372 29.460 0.033 0.000 1.437 38 W HN 0.546 nan 8.180 nan 0.000 0.557 39 N N 3.508 121.936 118.700 -0.454 0.000 2.356 39 N HA -0.097 4.643 4.740 0.000 0.000 0.252 39 N C -0.116 175.387 175.510 -0.013 0.000 1.241 39 N CA 0.543 53.441 53.050 -0.254 0.000 0.861 39 N CB 0.606 38.882 38.487 -0.351 0.000 1.075 39 N HN 0.271 nan 8.380 nan 0.000 0.461 40 K N 3.842 124.209 120.400 -0.056 0.000 2.416 40 K HA 0.026 4.346 4.320 0.000 0.000 0.283 40 K C 0.425 177.003 176.600 -0.035 0.000 1.037 40 K CA 0.236 56.478 56.287 -0.076 0.000 0.995 40 K CB 0.479 32.854 32.500 -0.208 0.000 0.938 40 K HN 0.599 nan 8.250 nan 0.000 0.475 41 L N 2.334 123.567 121.223 0.017 0.000 3.039 41 L HA 0.091 4.431 4.340 0.000 0.000 0.269 41 L C 0.131 177.036 176.870 0.058 0.000 1.169 41 L CA -0.215 54.655 54.840 0.050 0.000 0.986 41 L CB 0.594 42.720 42.059 0.111 0.000 1.377 41 L HN 0.771 nan 8.230 nan 0.000 0.575 42 S N 0.669 116.413 115.700 0.073 0.000 3.635 42 S HA -0.145 4.325 4.470 0.000 0.000 0.328 42 S C 0.746 175.476 174.600 0.218 0.000 1.135 42 S CA 0.452 58.809 58.200 0.263 0.000 0.942 42 S CB -1.527 61.808 63.200 0.225 0.000 0.930 42 S HN 0.632 nan 8.310 nan 0.000 0.512 43 G N -0.096 108.794 108.800 0.149 0.000 2.537 43 G HA2 0.602 4.562 3.960 0.000 0.000 0.273 43 G HA3 0.602 4.562 3.960 0.000 0.000 0.273 43 G C 0.973 175.868 174.900 -0.009 0.000 1.189 43 G CA -0.105 45.025 45.100 0.049 0.000 0.881 43 G HN 0.672 nan 8.290 nan 0.000 0.535 44 A N 0.956 123.712 122.820 -0.106 0.000 2.019 44 A HA -0.114 4.206 4.320 0.000 0.000 0.219 44 A C 2.069 179.495 177.584 -0.262 0.000 1.164 44 A CA 1.694 53.604 52.037 -0.212 0.000 0.644 44 A CB -0.360 18.502 19.000 -0.231 0.000 0.805 44 A HN 0.729 nan 8.150 nan 0.000 0.449 45 N N -0.338 118.242 118.700 -0.201 0.000 2.521 45 N HA -0.091 4.649 4.740 0.000 0.000 0.188 45 N C 0.840 176.209 175.510 -0.235 0.000 1.146 45 N CA 0.706 53.603 53.050 -0.255 0.000 0.893 45 N CB -0.271 38.120 38.487 -0.160 0.000 0.975 45 N HN 0.686 nan 8.380 nan 0.000 0.451 46 Q N -0.272 119.464 119.800 -0.107 0.000 2.194 46 Q HA 0.247 4.587 4.340 0.000 0.000 0.214 46 Q C -0.480 175.582 176.000 0.103 0.000 0.838 46 Q CA -0.030 55.860 55.803 0.145 0.000 0.972 46 Q CB 0.855 29.785 28.738 0.319 0.000 1.131 46 Q HN 0.283 nan 8.270 nan 0.000 0.498 47 K N 0.450 120.649 120.400 -0.335 0.000 2.221 47 K HA 0.415 4.735 4.320 0.000 0.000 0.258 47 K C -1.462 174.793 176.600 -0.575 0.000 0.944 47 K CA -0.428 55.654 56.287 -0.340 0.000 0.823 47 K CB 1.302 33.593 32.500 -0.349 0.000 1.113 47 K HN -0.079 nan 8.250 nan 0.000 0.431 48 W N 2.155 123.446 121.300 -0.014 0.000 2.781 48 W HA 0.405 5.065 4.660 0.000 0.000 0.333 48 W C -0.133 176.474 176.519 0.146 0.000 1.047 48 W CA -0.747 56.625 57.345 0.045 0.000 1.236 48 W CB 1.199 30.668 29.460 0.016 0.000 1.394 48 W HN 0.328 nan 8.180 nan 0.000 0.466 49 R N 3.246 123.929 120.500 0.306 0.000 2.349 49 R HA 0.597 4.938 4.340 0.000 0.000 0.299 49 R C -0.728 175.782 176.300 0.350 0.000 1.027 49 R CA -0.516 55.765 56.100 0.302 0.000 0.958 49 R CB 0.739 31.157 30.300 0.196 0.000 1.047 49 R HN 0.656 nan 8.270 nan 0.000 0.468 50 L N 5.741 127.207 121.223 0.405 0.000 2.289 50 L HA 0.397 4.737 4.340 0.000 0.000 0.285 50 L C -0.595 176.515 176.870 0.401 0.000 1.049 50 L CA -0.757 54.329 54.840 0.410 0.000 0.804 50 L CB 1.390 43.696 42.059 0.411 0.000 1.195 50 L HN 0.575 nan 8.230 nan 0.000 0.428 51 I N 3.644 124.450 120.570 0.394 0.000 2.448 51 I HA 0.214 4.385 4.170 0.000 0.000 0.281 51 I C -0.478 175.825 176.117 0.311 0.000 1.027 51 I CA -0.297 61.179 61.300 0.293 0.000 1.111 51 I CB 1.075 39.189 38.000 0.189 0.000 1.236 51 I HN 0.296 nan 8.210 nan 0.000 0.452 52 Y N 5.386 125.724 120.300 0.064 0.000 2.359 52 Y HA 0.299 4.849 4.550 0.000 0.000 0.330 52 Y C 0.190 176.029 175.900 -0.103 0.000 1.143 52 Y CA -0.146 57.827 58.100 -0.211 0.000 1.318 52 Y CB 0.718 38.945 38.460 -0.390 0.000 1.234 52 Y HN 0.516 nan 8.280 nan 0.000 0.522 53 D N 4.190 124.209 120.400 -0.635 0.000 2.460 53 D HA 0.141 4.781 4.640 0.000 0.000 0.232 53 D C 0.331 176.105 176.300 -0.876 0.000 1.079 53 D CA -0.101 53.598 54.000 -0.501 0.000 0.864 53 D CB 1.432 42.046 40.800 -0.310 0.000 1.048 53 D HN 0.782 nan 8.370 nan 0.000 0.523 54 T N 2.762 116.963 114.554 -0.589 0.000 2.788 54 T HA -0.179 4.171 4.350 0.000 0.000 0.268 54 T C 1.654 176.192 174.700 -0.271 0.000 1.044 54 T CA 1.370 63.236 62.100 -0.390 0.000 1.139 54 T CB -0.107 68.727 68.868 -0.057 0.000 0.867 54 T HN 0.512 nan 8.240 nan 0.000 0.454 55 N N 0.749 119.306 118.700 -0.239 0.000 2.104 55 N HA -0.099 4.641 4.740 0.000 0.000 0.190 55 N C 1.670 177.061 175.510 -0.197 0.000 1.024 55 N CA 1.179 54.123 53.050 -0.175 0.000 0.853 55 N CB 0.005 38.393 38.487 -0.164 0.000 1.008 55 N HN 0.304 nan 8.380 nan 0.000 0.424 56 K N -0.240 119.951 120.400 -0.350 0.000 2.356 56 K HA 0.124 4.444 4.320 0.000 0.000 0.195 56 K C -0.110 176.381 176.600 -0.181 0.000 1.037 56 K CA 0.151 56.215 56.287 -0.372 0.000 1.014 56 K CB 0.361 32.294 32.500 -0.946 0.000 0.815 56 K HN 0.207 nan 8.250 nan 0.000 0.507 57 Q N -0.904 118.719 119.800 -0.295 0.000 2.475 57 Q HA -0.214 4.127 4.340 0.000 0.000 0.280 57 Q C -0.807 175.231 176.000 0.064 0.000 1.234 57 Q CA 0.383 56.127 55.803 -0.099 0.000 0.873 57 Q CB -1.487 27.359 28.738 0.181 0.000 1.256 57 Q HN 0.412 nan 8.270 nan 0.000 0.475 58 A N -0.443 122.200 122.820 -0.295 0.000 2.527 58 A HA 0.854 5.174 4.320 0.000 0.000 0.293 58 A C -1.434 176.149 177.584 -0.002 0.000 1.117 58 A CA -0.622 51.396 52.037 -0.033 0.000 0.723 58 A CB 1.229 20.041 19.000 -0.314 0.000 1.313 58 A HN 0.218 nan 8.150 nan 0.000 0.411 59 Y N 0.224 120.661 120.300 0.229 0.000 2.549 59 Y HA 0.574 5.125 4.550 0.001 0.000 0.339 59 Y C 0.405 176.450 175.900 0.241 0.000 1.053 59 Y CA -0.723 57.540 58.100 0.272 0.000 1.105 59 Y CB 2.010 40.645 38.460 0.291 0.000 1.258 59 Y HN 0.572 nan 8.280 nan 0.000 0.478 60 K N 2.027 122.629 120.400 0.337 0.000 2.123 60 K HA 0.612 4.933 4.320 0.000 0.000 0.259 60 K C -1.297 175.461 176.600 0.263 0.000 0.960 60 K CA -0.596 55.790 56.287 0.164 0.000 0.872 60 K CB 1.470 33.966 32.500 -0.007 0.000 1.079 60 K HN 0.526 nan 8.250 nan 0.000 0.440 61 I N 2.933 123.643 120.570 0.233 0.000 2.437 61 I HA 0.222 4.392 4.170 0.000 0.000 0.279 61 I C -0.394 175.928 176.117 0.342 0.000 1.028 61 I CA -0.578 60.858 61.300 0.226 0.000 1.142 61 I CB 1.335 39.328 38.000 -0.012 0.000 1.266 61 I HN 0.325 nan 8.210 nan 0.000 0.461 62 K N 6.024 126.630 120.400 0.343 0.000 2.213 62 K HA 0.439 4.760 4.320 0.000 0.000 0.270 62 K C -0.592 176.109 176.600 0.169 0.000 1.002 62 K CA -0.508 55.936 56.287 0.262 0.000 0.868 62 K CB 2.145 34.731 32.500 0.143 0.000 1.093 62 K HN 0.374 nan 8.250 nan 0.000 0.454 63 V N 5.290 125.162 119.914 -0.069 0.000 2.843 63 V HA 0.020 4.140 4.120 0.000 0.000 0.305 63 V C 0.630 176.494 176.094 -0.382 0.000 1.065 63 V CA 0.267 62.151 62.300 -0.692 0.000 1.116 63 V CB 0.848 32.185 31.823 -0.809 0.000 0.968 63 V HN 0.864 nan 8.190 nan 0.000 0.487 64 M N 4.597 123.925 119.600 -0.453 0.000 2.756 64 M HA 0.222 4.702 4.480 0.000 0.000 0.320 64 M C 0.628 176.755 176.300 -0.289 0.000 1.245 64 M CA -0.069 55.049 55.300 -0.302 0.000 0.972 64 M CB -0.577 31.840 32.600 -0.304 0.000 1.327 64 M HN 0.886 nan 8.290 nan 0.000 0.505 65 D N -0.225 120.011 120.400 -0.274 0.000 2.328 65 D HA 0.005 4.645 4.640 0.000 0.000 0.221 65 D C 0.688 176.895 176.300 -0.155 0.000 1.072 65 D CA 0.346 54.218 54.000 -0.213 0.000 0.850 65 D CB -0.147 40.529 40.800 -0.206 0.000 0.922 65 D HN 0.465 nan 8.370 nan 0.000 0.516 66 N N -1.151 117.466 118.700 -0.140 0.000 2.949 66 N HA -0.263 4.477 4.740 0.000 0.000 0.192 66 N C 0.845 176.310 175.510 -0.074 0.000 0.979 66 N CA 2.092 55.084 53.050 -0.096 0.000 1.027 66 N CB -2.611 35.824 38.487 -0.086 0.000 0.992 66 N HN 0.219 nan 8.380 nan 0.000 0.567 67 T N -3.864 110.640 114.554 -0.084 0.000 3.055 67 T HA 0.247 4.597 4.350 0.000 0.000 0.265 67 T C 1.072 175.748 174.700 -0.039 0.000 1.111 67 T CA 1.068 63.133 62.100 -0.058 0.000 1.118 67 T CB -0.423 68.409 68.868 -0.060 0.000 0.909 67 T HN 0.859 nan 8.240 nan 0.000 0.501 68 S N 0.404 116.076 115.700 -0.046 0.000 3.380 68 S HA -0.125 4.345 4.470 0.000 0.000 0.300 68 S C 0.264 174.870 174.600 0.009 0.000 1.255 68 S CA 0.431 58.621 58.200 -0.016 0.000 0.963 68 S CB -2.304 60.894 63.200 -0.003 0.000 1.106 68 S HN 0.691 nan 8.310 nan 0.000 0.629 69 L N 1.722 122.950 121.223 0.007 0.000 2.436 69 L HA 0.552 4.892 4.340 0.000 0.000 0.265 69 L C 0.741 177.679 176.870 0.113 0.000 1.168 69 L CA -0.229 54.641 54.840 0.050 0.000 0.815 69 L CB 0.378 42.466 42.059 0.047 0.000 1.109 69 L HN 0.414 nan 8.230 nan 0.000 0.462 70 I N -0.039 120.615 120.570 0.140 0.000 2.740 70 I HA 0.390 4.560 4.170 0.000 0.000 0.303 70 I C -0.503 175.756 176.117 0.238 0.000 1.044 70 I CA -1.233 60.190 61.300 0.205 0.000 1.064 70 I CB 1.977 40.056 38.000 0.132 0.000 1.249 70 I HN 0.299 nan 8.210 nan 0.000 0.433 71 L N 3.810 125.184 121.223 0.252 0.000 2.559 71 L HA 0.269 4.610 4.340 0.000 0.000 0.274 71 L C -0.279 176.855 176.870 0.440 0.000 1.205 71 L CA 1.530 56.480 54.840 0.183 0.000 0.907 71 L CB 0.162 42.104 42.059 -0.195 0.000 1.153 71 L HN 0.813 nan 8.230 nan 0.000 0.490 72 T N 4.599 119.390 114.554 0.396 0.000 2.886 72 T HA 0.244 4.594 4.350 0.000 0.000 0.292 72 T C -1.410 173.576 174.700 0.478 0.000 1.012 72 T CA -0.308 62.031 62.100 0.399 0.000 0.982 72 T CB 0.862 69.846 68.868 0.192 0.000 1.018 72 T HN 0.575 nan 8.240 nan 0.000 0.451 73 W N 3.600 125.031 121.300 0.217 0.000 2.331 73 W HA 0.374 5.034 4.660 0.000 0.000 0.306 73 W C -0.304 176.259 176.519 0.075 0.000 1.162 73 W CA -1.447 55.992 57.345 0.157 0.000 1.232 73 W CB -0.320 29.137 29.460 -0.005 0.000 1.235 73 W HN 0.650 nan 8.180 nan 0.000 0.479 74 N N 5.428 124.091 118.700 -0.062 0.000 3.210 74 N HA 0.274 5.014 4.740 0.000 0.000 0.314 74 N C 0.229 175.376 175.510 -0.605 0.000 1.291 74 N CA -0.355 52.545 53.050 -0.249 0.000 1.202 74 N CB 0.102 38.573 38.487 -0.027 0.000 1.475 74 N HN 0.504 nan 8.380 nan 0.000 0.554 75 A N 1.942 123.970 122.820 -1.320 0.000 2.561 75 A HA 0.036 4.357 4.320 0.000 0.000 0.234 75 A C -0.650 176.618 177.584 -0.527 0.000 1.055 75 A CA -0.710 50.518 52.037 -1.349 0.000 0.756 75 A CB 0.140 18.130 19.000 -1.684 0.000 0.986 75 A HN 0.363 nan 8.150 nan 0.000 0.505 76 P HA 0.149 nan 4.420 nan 0.000 0.257 76 P C 0.122 177.460 177.300 0.062 0.000 1.281 76 P CA 0.089 63.114 63.100 -0.125 0.000 0.826 76 P CB 0.008 31.686 31.700 -0.037 0.000 1.237 77 L N 0.499 121.732 121.223 0.017 0.000 2.470 77 L HA 0.106 4.446 4.340 0.000 0.000 0.243 77 L C 1.888 178.972 176.870 0.356 0.000 1.227 77 L CA 0.170 55.091 54.840 0.136 0.000 0.824 77 L CB 0.021 42.125 42.059 0.075 0.000 1.175 77 L HN -0.060 nan 8.230 nan 0.000 0.503 78 S N -2.385 113.486 115.700 0.285 0.000 2.540 78 S HA 0.064 4.534 4.470 0.000 0.000 0.218 78 S C 0.569 175.344 174.600 0.292 0.000 0.977 78 S CA -0.255 58.130 58.200 0.308 0.000 0.918 78 S CB -0.116 63.186 63.200 0.170 0.000 0.806 78 S HN 0.651 nan 8.310 nan 0.000 0.496 79 S N 1.587 117.448 115.700 0.267 0.000 2.632 79 S HA 0.718 5.189 4.470 0.000 0.000 0.267 79 S C 0.046 174.827 174.600 0.301 0.000 1.276 79 S CA -0.234 58.100 58.200 0.224 0.000 0.998 79 S CB 1.193 64.481 63.200 0.146 0.000 0.953 79 S HN 0.924 nan 8.310 nan 0.000 0.547 80 V N -1.434 118.624 119.914 0.240 0.000 3.074 80 V HA 1.005 5.126 4.120 0.000 0.000 0.314 80 V C -0.219 175.978 176.094 0.172 0.000 1.117 80 V CA -0.292 62.165 62.300 0.262 0.000 1.014 80 V CB 1.126 33.094 31.823 0.242 0.000 1.057 80 V HN 1.494 nan 8.190 nan 0.000 0.438 81 S N 0.380 116.182 115.700 0.171 0.000 2.703 81 S HA 0.808 5.278 4.470 0.000 0.000 0.273 81 S C -0.828 173.862 174.600 0.149 0.000 1.178 81 S CA -0.212 58.066 58.200 0.132 0.000 0.838 81 S CB 1.202 64.465 63.200 0.105 0.000 1.178 81 S HN 2.225 nan 8.310 nan 0.000 0.494 82 V N -0.722 119.276 119.914 0.141 0.000 2.459 82 V HA 0.851 4.971 4.120 0.000 0.000 0.295 82 V C -0.598 175.561 176.094 0.109 0.000 1.029 82 V CA -0.555 61.843 62.300 0.163 0.000 0.874 82 V CB 0.655 32.592 31.823 0.190 0.000 0.985 82 V HN 0.993 nan 8.190 nan 0.000 0.438 83 K N 1.630 122.091 120.400 0.102 0.000 2.509 83 K HA 0.578 4.898 4.320 0.000 0.000 0.266 83 K C -0.455 176.175 176.600 0.051 0.000 0.987 83 K CA -0.903 55.422 56.287 0.064 0.000 0.868 83 K CB 2.399 34.931 32.500 0.053 0.000 1.421 83 K HN 0.743 nan 8.250 nan 0.000 0.444 84 T N 1.392 115.964 114.554 0.030 0.000 2.946 84 T HA -0.068 4.283 4.350 0.000 0.000 0.311 84 T C -0.209 174.502 174.700 0.018 0.000 1.063 84 T CA 0.311 62.424 62.100 0.021 0.000 1.139 84 T CB 0.199 69.074 68.868 0.012 0.000 0.994 84 T HN 0.398 nan 8.240 nan 0.000 0.547 85 D N 1.929 122.337 120.400 0.013 0.000 2.338 85 D HA 0.095 4.736 4.640 0.000 0.000 0.255 85 D C 1.036 177.336 176.300 0.000 0.000 1.237 85 D CA -0.119 53.881 54.000 -0.001 0.000 0.883 85 D CB 0.504 41.303 40.800 -0.003 0.000 1.087 85 D HN 0.621 nan 8.370 nan 0.000 0.485 86 T N 0.065 114.618 114.554 -0.002 0.000 3.132 86 T HA 0.113 4.463 4.350 0.000 0.000 0.274 86 T C 0.432 175.146 174.700 0.023 0.000 1.011 86 T CA -0.575 61.530 62.100 0.008 0.000 0.899 86 T CB -0.199 68.672 68.868 0.006 0.000 1.089 86 T HN 0.456 nan 8.240 nan 0.000 0.543 87 N N 1.010 119.721 118.700 0.018 0.000 2.741 87 N HA -0.110 4.631 4.740 0.000 0.000 0.250 87 N C 0.503 176.108 175.510 0.159 0.000 1.115 87 N CA 0.927 54.032 53.050 0.091 0.000 0.724 87 N CB -1.522 37.032 38.487 0.112 0.000 1.090 87 N HN 0.796 nan 8.380 nan 0.000 0.558 88 G N 0.018 108.866 108.800 0.080 0.000 2.483 88 G HA2 0.201 4.161 3.960 0.000 0.000 0.248 88 G HA3 0.201 4.161 3.960 0.000 0.000 0.248 88 G C 0.877 175.896 174.900 0.198 0.000 1.248 88 G CA -0.215 44.941 45.100 0.093 0.000 0.838 88 G HN 0.003 nan 8.290 nan 0.000 0.566 89 D N 0.560 121.081 120.400 0.202 0.000 2.221 89 D HA -0.152 4.489 4.640 0.000 0.000 0.204 89 D C 2.239 178.683 176.300 0.242 0.000 0.982 89 D CA 1.157 55.347 54.000 0.316 0.000 0.857 89 D CB 0.129 41.085 40.800 0.261 0.000 0.934 89 D HN 0.604 nan 8.370 nan 0.000 0.475 90 N N 0.490 119.249 118.700 0.099 0.000 2.571 90 N HA -0.139 4.601 4.740 0.000 0.000 0.189 90 N C 0.915 176.364 175.510 -0.102 0.000 1.154 90 N CA 0.404 53.475 53.050 0.036 0.000 0.907 90 N CB -0.215 38.242 38.487 -0.050 0.000 0.977 90 N HN 0.311 nan 8.380 nan 0.000 0.449 91 Q N -0.798 118.954 119.800 -0.080 0.000 2.247 91 Q HA 0.170 4.510 4.340 0.000 0.000 0.204 91 Q C -0.639 175.168 176.000 -0.322 0.000 0.872 91 Q CA -0.051 55.670 55.803 -0.138 0.000 0.951 91 Q CB 0.333 28.988 28.738 -0.138 0.000 1.099 91 Q HN 0.379 nan 8.270 nan 0.000 0.501 92 Y N -0.765 119.358 120.300 -0.295 0.000 2.446 92 Y HA 0.382 4.932 4.550 0.000 0.000 0.338 92 Y C -0.729 174.884 175.900 -0.479 0.000 1.055 92 Y CA -0.880 57.067 58.100 -0.255 0.000 1.101 92 Y CB 1.158 39.384 38.460 -0.391 0.000 1.221 92 Y HN -0.028 nan 8.280 nan 0.000 0.460 93 W N 1.465 122.851 121.300 0.145 0.000 3.022 93 W HA 0.489 5.149 4.660 0.000 0.000 0.335 93 W C -1.686 174.921 176.519 0.146 0.000 1.133 93 W CA -1.070 56.334 57.345 0.099 0.000 1.219 93 W CB 0.738 30.248 29.460 0.084 0.000 1.409 93 W HN 0.282 nan 8.180 nan 0.000 0.507 94 Y N 2.717 123.291 120.300 0.458 0.000 2.319 94 Y HA 0.467 5.017 4.550 0.001 0.000 0.328 94 Y C 0.375 176.449 175.900 0.290 0.000 1.133 94 Y CA -0.620 57.703 58.100 0.372 0.000 1.265 94 Y CB 0.615 39.234 38.460 0.266 0.000 1.218 94 Y HN 0.096 nan 8.280 nan 0.000 0.508 95 L N 6.031 127.491 121.223 0.394 0.000 2.324 95 L HA 0.448 4.788 4.340 0.000 0.000 0.274 95 L C -1.106 175.800 176.870 0.060 0.000 1.012 95 L CA -0.266 54.601 54.840 0.044 0.000 0.859 95 L CB 0.537 42.343 42.059 -0.421 0.000 1.224 95 L HN 0.443 nan 8.230 nan 0.000 0.429 96 L N 3.387 124.647 121.223 0.062 0.000 2.322 96 L HA 0.551 4.891 4.340 0.000 0.000 0.281 96 L C -0.284 176.572 176.870 -0.024 0.000 1.014 96 L CA -0.342 54.519 54.840 0.035 0.000 0.815 96 L CB 2.069 44.160 42.059 0.053 0.000 1.247 96 L HN 0.577 nan 8.230 nan 0.000 0.421 97 Q N 2.620 122.393 119.800 -0.045 0.000 2.345 97 Q HA 0.289 4.629 4.340 0.000 0.000 0.268 97 Q C -0.928 175.051 176.000 -0.035 0.000 1.054 97 Q CA -0.828 54.936 55.803 -0.065 0.000 0.835 97 Q CB 2.218 30.897 28.738 -0.097 0.000 1.339 97 Q HN 0.557 nan 8.270 nan 0.000 0.447 98 N N 2.703 121.362 118.700 -0.068 0.000 2.406 98 N HA -0.023 4.717 4.740 0.000 0.000 0.251 98 N C 0.113 175.613 175.510 -0.015 0.000 1.069 98 N CA 0.177 53.193 53.050 -0.056 0.000 0.947 98 N CB 0.518 38.917 38.487 -0.146 0.000 1.111 98 N HN 0.754 nan 8.380 nan 0.000 0.497 99 Y N 5.212 125.475 120.300 -0.062 0.000 2.193 99 Y HA -0.170 4.380 4.550 0.000 0.000 0.285 99 Y C 1.546 177.423 175.900 -0.039 0.000 1.166 99 Y CA 1.789 59.861 58.100 -0.047 0.000 1.181 99 Y CB 0.081 38.519 38.460 -0.037 0.000 0.976 99 Y HN 0.651 nan 8.280 nan 0.000 0.520 100 I N -0.916 119.571 120.570 -0.139 0.000 2.296 100 I HA -0.201 3.969 4.170 0.000 0.000 0.242 100 I C 2.553 178.569 176.117 -0.169 0.000 1.087 100 I CA 1.273 62.458 61.300 -0.192 0.000 1.393 100 I CB -0.638 37.338 38.000 -0.041 0.000 1.093 100 I HN 0.256 nan 8.210 nan 0.000 0.421 101 S N 0.346 115.972 115.700 -0.123 0.000 2.453 101 S HA -0.078 4.392 4.470 0.000 0.000 0.231 101 S C 1.293 175.831 174.600 -0.104 0.000 1.005 101 S CA 0.141 58.277 58.200 -0.108 0.000 0.949 101 S CB 0.090 63.213 63.200 -0.128 0.000 0.774 101 S HN 0.350 nan 8.310 nan 0.000 0.510 102 R N -0.048 120.377 120.500 -0.124 0.000 3.840 102 R HA -0.089 4.251 4.340 0.000 0.000 0.464 102 R C -1.069 175.203 176.300 -0.046 0.000 0.986 102 R CA 0.914 56.959 56.100 -0.091 0.000 1.305 102 R CB -3.052 27.208 30.300 -0.066 0.000 1.950 102 R HN 0.516 nan 8.270 nan 0.000 0.526 103 N N 1.137 119.786 118.700 -0.085 0.000 2.518 103 N HA 0.253 4.993 4.740 0.000 0.000 0.266 103 N C -0.052 175.426 175.510 -0.052 0.000 1.196 103 N CA 0.131 53.142 53.050 -0.065 0.000 0.947 103 N CB 1.072 39.404 38.487 -0.259 0.000 1.098 103 N HN -0.092 nan 8.380 nan 0.000 0.450 104 V N 3.003 122.975 119.914 0.096 0.000 2.555 104 V HA 0.455 4.576 4.120 0.000 0.000 0.302 104 V C 0.399 176.646 176.094 0.255 0.000 1.038 104 V CA -0.747 61.603 62.300 0.084 0.000 0.887 104 V CB 1.724 33.534 31.823 -0.021 0.000 0.991 104 V HN 0.455 nan 8.190 nan 0.000 0.434 105 I N 5.078 125.762 120.570 0.189 0.000 2.336 105 I HA 0.428 4.598 4.170 0.000 0.000 0.292 105 I C -0.404 175.855 176.117 0.236 0.000 0.991 105 I CA -0.360 61.116 61.300 0.293 0.000 1.227 105 I CB 1.570 39.717 38.000 0.246 0.000 1.366 105 I HN 0.463 nan 8.210 nan 0.000 0.466 106 I N 7.090 127.806 120.570 0.242 0.000 2.282 106 I HA 0.299 4.470 4.170 0.000 0.000 0.290 106 I C 0.310 176.628 176.117 0.334 0.000 1.090 106 I CA -0.285 61.107 61.300 0.153 0.000 1.231 106 I CB 0.295 38.170 38.000 -0.207 0.000 1.434 106 I HN 0.506 nan 8.210 nan 0.000 0.487 107 R N 5.519 126.278 120.500 0.433 0.000 2.346 107 R HA 0.247 4.587 4.340 0.000 0.000 0.311 107 R C 0.004 176.569 176.300 0.441 0.000 0.983 107 R CA -0.587 55.768 56.100 0.425 0.000 0.880 107 R CB 0.968 31.496 30.300 0.381 0.000 1.100 107 R HN 0.564 nan 8.270 nan 0.000 0.453 108 N N 3.085 121.889 118.700 0.173 0.000 2.513 108 N HA -0.118 4.622 4.740 0.000 0.000 0.268 108 N C 0.388 175.809 175.510 -0.149 0.000 1.180 108 N CA 0.275 53.151 53.050 -0.290 0.000 0.948 108 N CB 0.640 38.792 38.487 -0.559 0.000 1.083 108 N HN 0.617 nan 8.380 nan 0.000 0.455 109 Y N 4.317 124.380 120.300 -0.395 0.000 2.220 109 Y HA -0.136 4.414 4.550 0.001 0.000 0.291 109 Y C 2.535 178.358 175.900 -0.128 0.000 1.129 109 Y CA 1.660 59.533 58.100 -0.377 0.000 1.161 109 Y CB -0.061 38.158 38.460 -0.402 0.000 0.997 109 Y HN 0.691 nan 8.280 nan 0.000 0.522 110 M N 0.002 119.580 119.600 -0.037 0.000 2.108 110 M HA -0.198 4.282 4.480 0.000 0.000 0.261 110 M C -0.097 176.206 176.300 0.005 0.000 1.066 110 M CA 1.922 57.232 55.300 0.017 0.000 1.107 110 M CB -0.013 32.728 32.600 0.235 0.000 1.356 110 M HN 0.232 nan 8.290 nan 0.000 0.406 111 N N -0.062 118.634 118.700 -0.005 0.000 2.690 111 N HA 0.262 5.002 4.740 0.000 0.000 0.255 111 N C -2.414 173.030 175.510 -0.110 0.000 1.195 111 N CA -1.832 51.181 53.050 -0.062 0.000 0.790 111 N CB 1.179 39.620 38.487 -0.077 0.000 1.216 111 N HN 0.054 nan 8.380 nan 0.000 0.528 112 P HA -0.045 nan 4.420 nan 0.000 0.236 112 P C 0.232 177.543 177.300 0.019 0.000 1.172 112 P CA 0.641 63.784 63.100 0.071 0.000 0.759 112 P CB 0.475 32.256 31.700 0.135 0.000 0.843 113 N N -0.348 118.331 118.700 -0.036 0.000 2.422 113 N HA 0.074 4.814 4.740 0.000 0.000 0.181 113 N C 0.702 176.174 175.510 -0.063 0.000 1.080 113 N CA 0.428 53.456 53.050 -0.036 0.000 0.893 113 N CB 0.238 38.703 38.487 -0.038 0.000 0.973 113 N HN 0.305 nan 8.380 nan 0.000 0.456 114 L N 1.205 122.350 121.223 -0.130 0.000 2.317 114 L HA 0.488 4.828 4.340 0.000 0.000 0.281 114 L C -0.006 176.826 176.870 -0.064 0.000 1.024 114 L CA -0.935 53.796 54.840 -0.182 0.000 0.810 114 L CB 1.938 43.713 42.059 -0.473 0.000 1.240 114 L HN -0.223 nan 8.230 nan 0.000 0.427 115 V N 0.814 120.736 119.914 0.013 0.000 3.001 115 V HA 0.548 4.669 4.120 0.000 0.000 0.314 115 V C -0.498 175.685 176.094 0.148 0.000 1.099 115 V CA -1.119 61.263 62.300 0.138 0.000 0.989 115 V CB 2.127 34.043 31.823 0.155 0.000 1.040 115 V HN 0.566 nan 8.190 nan 0.000 0.434 116 L N 2.462 123.803 121.223 0.196 0.000 2.426 116 L HA 0.489 4.829 4.340 0.000 0.000 0.271 116 L C 0.017 177.063 176.870 0.294 0.000 1.169 116 L CA 0.962 55.884 54.840 0.138 0.000 0.836 116 L CB 0.752 42.709 42.059 -0.169 0.000 1.112 116 L HN 1.065 nan 8.230 nan 0.000 0.465 117 Q N 3.274 123.216 119.800 0.237 0.000 2.359 117 Q HA 0.388 4.728 4.340 0.000 0.000 0.274 117 Q C -1.940 174.176 176.000 0.193 0.000 1.074 117 Q CA -0.879 55.007 55.803 0.138 0.000 0.810 117 Q CB 1.983 30.709 28.738 -0.020 0.000 1.342 117 Q HN 0.626 nan 8.270 nan 0.000 0.427 118 Y N 1.180 121.522 120.300 0.070 0.000 2.409 118 Y HA 0.641 5.191 4.550 0.000 0.000 0.339 118 Y C -0.728 175.164 175.900 -0.013 0.000 1.033 118 Y CA -0.973 57.156 58.100 0.050 0.000 1.094 118 Y CB 1.088 39.562 38.460 0.024 0.000 1.210 118 Y HN 0.436 nan 8.280 nan 0.000 0.456 119 N N 2.833 121.618 118.700 0.142 0.000 2.485 119 N HA 0.365 5.105 4.740 0.000 0.000 0.280 119 N C 1.022 176.599 175.510 0.112 0.000 1.205 119 N CA -0.701 52.382 53.050 0.055 0.000 0.959 119 N CB 1.830 40.343 38.487 0.043 0.000 1.206 119 N HN 0.867 nan 8.380 nan 0.000 0.545 120 I N 0.244 120.847 120.570 0.054 0.000 2.335 120 I HA -0.284 3.887 4.170 0.000 0.000 0.251 120 I C 1.075 177.226 176.117 0.056 0.000 1.129 120 I CA 1.396 62.728 61.300 0.054 0.000 1.402 120 I CB -0.299 37.713 38.000 0.020 0.000 1.069 120 I HN 0.538 nan 8.210 nan 0.000 0.424 121 D N -0.741 119.694 120.400 0.058 0.000 2.323 121 D HA -0.103 4.537 4.640 0.000 0.000 0.239 121 D C 0.392 176.743 176.300 0.085 0.000 1.129 121 D CA 0.170 54.206 54.000 0.060 0.000 0.865 121 D CB -0.416 40.418 40.800 0.057 0.000 0.913 121 D HN 0.231 nan 8.370 nan 0.000 0.517 122 D N -0.679 119.782 120.400 0.101 0.000 3.028 122 D HA -0.166 4.474 4.640 0.000 0.000 0.207 122 D C 0.078 176.470 176.300 0.154 0.000 1.100 122 D CA 1.493 55.568 54.000 0.125 0.000 0.995 122 D CB -2.032 38.835 40.800 0.112 0.000 1.108 122 D HN 0.591 nan 8.370 nan 0.000 0.421 123 T N -1.560 113.078 114.554 0.139 0.000 2.874 123 T HA 0.648 4.998 4.350 0.000 0.000 0.281 123 T C 0.573 175.362 174.700 0.149 0.000 0.994 123 T CA -0.748 61.432 62.100 0.133 0.000 1.015 123 T CB 1.986 70.918 68.868 0.106 0.000 1.028 123 T HN 0.139 nan 8.240 nan 0.000 0.523 124 L N 1.642 122.946 121.223 0.135 0.000 2.341 124 L HA 0.825 5.165 4.340 0.000 0.000 0.267 124 L C 0.006 176.949 176.870 0.122 0.000 1.009 124 L CA -1.059 53.866 54.840 0.142 0.000 0.819 124 L CB 1.999 44.126 42.059 0.113 0.000 1.323 124 L HN 0.949 nan 8.230 nan 0.000 0.425 125 M N 0.614 120.288 119.600 0.122 0.000 3.147 125 M HA 0.662 5.143 4.480 0.000 0.000 0.276 125 M C -1.714 174.652 176.300 0.110 0.000 1.211 125 M CA -0.955 54.420 55.300 0.126 0.000 0.820 125 M CB 2.037 34.699 32.600 0.104 0.000 1.621 125 M HN 0.226 nan 8.290 nan 0.000 0.507 126 V N -0.642 119.327 119.914 0.090 0.000 2.630 126 V HA 0.988 5.108 4.120 0.000 0.000 0.305 126 V C -0.392 175.684 176.094 -0.030 0.000 1.046 126 V CA -0.050 62.248 62.300 -0.004 0.000 0.934 126 V CB 1.248 32.932 31.823 -0.232 0.000 1.003 126 V HN 1.097 nan 8.190 nan 0.000 0.451 127 S N 1.893 117.565 115.700 -0.048 0.000 2.587 127 S HA 0.640 5.111 4.470 0.000 0.000 0.269 127 S C -0.239 174.332 174.600 -0.048 0.000 1.154 127 S CA 0.006 58.182 58.200 -0.041 0.000 0.824 127 S CB 1.754 64.938 63.200 -0.026 0.000 1.118 127 S HN 1.819 nan 8.310 nan 0.000 0.462 128 T N 0.756 115.286 114.554 -0.040 0.000 2.900 128 T HA 0.336 4.687 4.350 0.000 0.000 0.307 128 T C 0.242 174.928 174.700 -0.024 0.000 1.065 128 T CA -0.303 61.778 62.100 -0.032 0.000 1.105 128 T CB 0.345 69.198 68.868 -0.023 0.000 0.979 128 T HN 0.744 nan 8.240 nan 0.000 0.544 129 Q N 0.841 120.635 119.800 -0.009 0.000 2.352 129 Q HA 0.390 4.730 4.340 0.000 0.000 0.260 129 Q C 0.477 176.466 176.000 -0.017 0.000 0.976 129 Q CA -0.238 55.564 55.803 -0.001 0.000 0.881 129 Q CB 0.550 29.306 28.738 0.031 0.000 1.235 129 Q HN 1.009 nan 8.270 nan 0.000 0.419 130 T N -1.821 112.710 114.554 -0.039 0.000 2.538 130 T HA 0.377 4.728 4.350 0.000 0.000 0.237 130 T C 0.487 175.161 174.700 -0.045 0.000 0.818 130 T CA 0.044 62.113 62.100 -0.053 0.000 1.193 130 T CB 0.480 69.293 68.868 -0.093 0.000 1.497 130 T HN 0.549 nan 8.240 nan 0.000 0.503 131 S N -0.734 114.922 115.700 -0.073 0.000 2.730 131 S HA 0.364 4.835 4.470 0.000 0.000 0.244 131 S C 0.530 175.033 174.600 -0.162 0.000 1.022 131 S CA -0.246 57.930 58.200 -0.040 0.000 1.014 131 S CB -0.109 63.092 63.200 0.001 0.000 0.963 131 S HN 0.751 nan 8.310 nan 0.000 0.540 132 S N 2.076 117.605 115.700 -0.285 0.000 2.565 132 S HA 0.347 4.817 4.470 0.000 0.000 0.276 132 S C 1.291 175.417 174.600 -0.790 0.000 1.326 132 S CA 0.069 58.035 58.200 -0.391 0.000 1.045 132 S CB 0.872 63.880 63.200 -0.320 0.000 0.918 132 S HN 0.574 nan 8.310 nan 0.000 0.505 133 S N 3.221 118.526 115.700 -0.658 0.000 2.603 133 S HA -0.100 4.370 4.470 0.000 0.000 0.229 133 S C 1.040 175.246 174.600 -0.657 0.000 0.972 133 S CA 0.684 58.424 58.200 -0.767 0.000 0.935 133 S CB -0.779 62.342 63.200 -0.132 0.000 0.769 133 S HN 0.886 nan 8.310 nan 0.000 0.536 134 N N 1.375 119.619 118.700 -0.759 0.000 2.515 134 N HA -0.049 4.692 4.740 0.000 0.000 0.191 134 N C 0.931 175.825 175.510 -1.027 0.000 1.182 134 N CA 0.305 52.599 53.050 -1.260 0.000 0.879 134 N CB -0.458 37.464 38.487 -0.941 0.000 0.984 134 N HN 0.626 nan 8.380 nan 0.000 0.453 135 Q N -0.847 118.544 119.800 -0.682 0.000 2.139 135 Q HA 0.240 4.580 4.340 0.000 0.000 0.219 135 Q C -0.950 175.085 176.000 0.060 0.000 0.805 135 Q CA -0.277 55.370 55.803 -0.260 0.000 1.024 135 Q CB 0.538 29.173 28.738 -0.172 0.000 1.163 135 Q HN 0.194 nan 8.270 nan 0.000 0.485 136 F N 0.359 120.209 119.950 -0.167 0.000 2.436 136 F HA 0.511 5.039 4.527 0.000 0.000 0.340 136 F C -0.181 175.489 175.800 -0.218 0.000 1.113 136 F CA -1.725 56.249 58.000 -0.044 0.000 1.022 136 F CB 0.563 39.558 39.000 -0.008 0.000 1.128 136 F HN -0.150 nan 8.300 nan 0.000 0.466 137 F N 1.272 121.426 119.950 0.339 0.000 2.593 137 F HA 0.597 5.125 4.527 0.001 0.000 0.320 137 F C -0.092 175.837 175.800 0.216 0.000 1.060 137 F CA -1.046 57.081 58.000 0.210 0.000 0.940 137 F CB 2.140 41.227 39.000 0.145 0.000 1.268 137 F HN 0.176 nan 8.300 nan 0.000 0.475 138 K N 1.494 122.089 120.400 0.324 0.000 2.259 138 K HA 0.559 4.879 4.320 0.000 0.000 0.252 138 K C -1.658 175.116 176.600 0.289 0.000 0.936 138 K CA -0.620 55.841 56.287 0.290 0.000 0.810 138 K CB 1.961 34.557 32.500 0.160 0.000 1.143 138 K HN 0.447 nan 8.250 nan 0.000 0.427 139 F N 0.792 120.781 119.950 0.066 0.000 2.444 139 F HA 0.281 4.808 4.527 0.000 0.000 0.342 139 F C 0.132 176.094 175.800 0.270 0.000 1.121 139 F CA -0.639 57.415 58.000 0.090 0.000 0.997 139 F CB 2.045 40.910 39.000 -0.225 0.000 1.130 139 F HN 0.299 nan 8.300 nan 0.000 0.454 140 S N 3.196 119.214 115.700 0.530 0.000 2.552 140 S HA 0.170 4.640 4.470 0.000 0.000 0.314 140 S C -0.606 174.265 174.600 0.451 0.000 1.099 140 S CA -0.943 57.541 58.200 0.473 0.000 1.070 140 S CB 1.023 64.473 63.200 0.416 0.000 0.998 140 S HN 0.588 nan 8.310 nan 0.000 0.474 141 N N 1.838 120.686 118.700 0.247 0.000 2.440 141 N HA -0.005 4.735 4.740 0.000 0.000 0.265 141 N C 0.958 176.473 175.510 0.008 0.000 1.239 141 N CA -0.060 52.898 53.050 -0.153 0.000 0.909 141 N CB 0.549 38.923 38.487 -0.188 0.000 1.066 141 N HN 0.622 nan 8.380 nan 0.000 0.474 142 C N 3.957 123.162 119.300 -0.159 0.000 2.413 142 C HA -0.107 4.353 4.460 0.000 0.000 0.276 142 C C 2.696 177.735 174.990 0.083 0.000 1.236 142 C CA 0.246 59.200 59.018 -0.106 0.000 1.735 142 C CB -0.929 26.640 27.740 -0.285 0.000 2.031 142 C HN 0.779 nan 8.230 nan 0.000 0.474 143 I N -0.518 120.043 120.570 -0.015 0.000 2.315 143 I HA -0.221 3.949 4.170 0.000 0.000 0.248 143 I C 2.511 178.705 176.117 0.128 0.000 1.117 143 I CA 1.698 63.004 61.300 0.010 0.000 1.404 143 I CB -0.531 37.385 38.000 -0.139 0.000 1.071 143 I HN 0.368 nan 8.210 nan 0.000 0.419 144 Y N 1.692 122.039 120.300 0.078 0.000 2.181 144 Y HA -0.295 4.255 4.550 0.000 0.000 0.288 144 Y C 2.567 178.535 175.900 0.113 0.000 1.146 144 Y CA 2.040 60.216 58.100 0.127 0.000 1.164 144 Y CB -0.223 38.217 38.460 -0.034 0.000 0.982 144 Y HN 0.169 nan 8.280 nan 0.000 0.515 145 E N -0.255 120.065 120.200 0.199 0.000 2.077 145 E HA -0.209 4.141 4.350 0.000 0.000 0.193 145 E C 2.151 178.796 176.600 0.075 0.000 0.989 145 E CA 1.161 57.647 56.400 0.142 0.000 0.800 145 E CB -0.268 29.613 29.700 0.302 0.000 0.746 145 E HN 0.555 nan 8.360 nan 0.000 0.452 146 A N 0.283 123.173 122.820 0.117 0.000 1.935 146 A HA 0.036 4.356 4.320 0.000 0.000 0.214 146 A C 1.975 179.577 177.584 0.029 0.000 1.178 146 A CA 0.640 52.738 52.037 0.101 0.000 0.640 146 A CB -0.070 19.034 19.000 0.174 0.000 0.825 146 A HN 0.277 nan 8.150 nan 0.000 0.447 147 L N -1.004 120.210 121.223 -0.015 0.000 2.609 147 L HA 0.152 4.492 4.340 0.000 0.000 0.230 147 L C 0.543 177.385 176.870 -0.047 0.000 1.087 147 L CA -0.301 54.499 54.840 -0.067 0.000 0.874 147 L CB -0.357 41.592 42.059 -0.184 0.000 1.114 147 L HN 0.243 nan 8.230 nan 0.000 0.488 148 N N 1.729 120.385 118.700 -0.073 0.000 2.454 148 N HA -0.074 4.666 4.740 0.000 0.000 0.260 148 N C 0.214 175.709 175.510 -0.025 0.000 1.218 148 N CA 0.710 53.736 53.050 -0.041 0.000 0.904 148 N CB -0.156 38.069 38.487 -0.435 0.000 1.065 148 N HN 0.166 nan 8.380 nan 0.000 0.462 149 N N -0.317 118.423 118.700 0.067 0.000 2.741 149 N HA -0.252 4.488 4.740 0.000 0.000 0.251 149 N C -1.045 174.489 175.510 0.040 0.000 1.112 149 N CA 0.444 53.532 53.050 0.062 0.000 0.750 149 N CB -0.506 38.005 38.487 0.040 0.000 1.119 149 N HN 0.487 nan 8.380 nan 0.000 0.561 150 R N 0.692 121.212 120.500 0.034 0.000 2.532 150 R HA 0.391 4.731 4.340 0.000 0.000 0.295 150 R C -0.179 176.142 176.300 0.035 0.000 0.968 150 R CA -0.669 55.444 56.100 0.022 0.000 0.916 150 R CB 0.744 31.046 30.300 0.003 0.000 1.124 150 R HN 0.122 nan 8.270 nan 0.000 0.463 151 N N 1.466 120.185 118.700 0.032 0.000 2.422 151 N HA 0.242 4.982 4.740 0.000 0.000 0.264 151 N C -1.218 174.322 175.510 0.049 0.000 1.063 151 N CA -0.115 52.959 53.050 0.040 0.000 0.959 151 N CB 0.450 38.949 38.487 0.020 0.000 1.087 151 N HN 0.453 nan 8.380 nan 0.000 0.483 152 C N 2.177 121.527 119.300 0.084 0.000 3.044 152 C HA 0.669 5.130 4.460 0.000 0.000 0.315 152 C C -0.531 174.572 174.990 0.188 0.000 1.320 152 C CA -1.034 58.035 59.018 0.085 0.000 1.582 152 C CB 1.756 29.507 27.740 0.018 0.000 2.039 152 C HN 0.764 nan 8.230 nan 0.000 0.466 153 K N 0.400 120.897 120.400 0.162 0.000 2.318 153 K HA 0.884 5.204 4.320 0.000 0.000 0.249 153 K C -2.001 174.765 176.600 0.278 0.000 0.942 153 K CA -0.528 55.940 56.287 0.301 0.000 0.808 153 K CB 1.196 33.756 32.500 0.100 0.000 1.189 153 K HN 0.419 nan 8.250 nan 0.000 0.428 154 L N 2.170 123.613 121.223 0.366 0.000 2.343 154 L HA 0.315 4.656 4.340 0.000 0.000 0.278 154 L C -0.474 176.618 176.870 0.370 0.000 0.996 154 L CA -0.328 54.646 54.840 0.223 0.000 0.831 154 L CB 1.844 43.828 42.059 -0.125 0.000 1.232 154 L HN 0.695 nan 8.230 nan 0.000 0.413 155 Q N 1.666 121.562 119.800 0.159 0.000 2.256 155 Q HA 0.363 4.703 4.340 0.000 0.000 0.257 155 Q C -0.483 175.445 176.000 -0.119 0.000 0.936 155 Q CA -0.442 55.185 55.803 -0.295 0.000 0.903 155 Q CB 1.992 30.350 28.738 -0.634 0.000 1.263 155 Q HN 0.596 nan 8.270 nan 0.000 0.440 156 T N 1.658 116.021 114.554 -0.319 0.000 2.884 156 T HA -0.011 4.340 4.350 0.000 0.000 0.298 156 T C 0.886 175.313 174.700 -0.454 0.000 0.998 156 T CA -0.124 61.567 62.100 -0.683 0.000 1.124 156 T CB 1.157 69.599 68.868 -0.709 0.000 0.931 156 T HN 0.758 nan 8.240 nan 0.000 0.531 157 Q N 3.566 123.093 119.800 -0.455 0.000 2.364 157 Q HA 0.022 4.362 4.340 0.000 0.000 0.209 157 Q C 1.766 177.620 176.000 -0.243 0.000 0.977 157 Q CA 1.473 57.108 55.803 -0.281 0.000 0.885 157 Q CB -0.567 28.026 28.738 -0.241 0.000 0.941 157 Q HN 0.879 nan 8.270 nan 0.000 0.464 158 L N -0.235 120.818 121.223 -0.285 0.000 2.131 158 L HA -0.054 4.286 4.340 0.000 0.000 0.210 158 L C 0.961 177.732 176.870 -0.165 0.000 1.092 158 L CA 0.857 55.571 54.840 -0.210 0.000 0.759 158 L CB -0.164 41.767 42.059 -0.213 0.000 0.903 158 L HN 0.261 nan 8.230 nan 0.000 0.435 159 N N -1.457 117.134 118.700 -0.182 0.000 2.406 159 N HA 0.011 4.751 4.740 0.000 0.000 0.283 159 N C 0.608 176.020 175.510 -0.164 0.000 1.074 159 N CA 0.416 53.383 53.050 -0.139 0.000 0.916 159 N CB 1.783 40.204 38.487 -0.109 0.000 1.639 159 N HN -0.088 nan 8.380 nan 0.000 0.485 160 S N 1.468 117.099 115.700 -0.115 0.000 2.440 160 S HA -0.161 4.309 4.470 0.000 0.000 0.238 160 S C 0.623 175.172 174.600 -0.085 0.000 1.010 160 S CA 1.185 59.322 58.200 -0.105 0.000 0.972 160 S CB -0.002 63.174 63.200 -0.040 0.000 0.774 160 S HN 0.618 nan 8.310 nan 0.000 0.501 161 D N 0.832 121.222 120.400 -0.016 0.000 3.010 161 D HA 0.299 4.939 4.640 0.000 0.000 0.347 161 D C -0.695 175.720 176.300 0.192 0.000 1.340 161 D CA -0.401 53.713 54.000 0.191 0.000 0.858 161 D CB 0.157 41.099 40.800 0.238 0.000 1.111 161 D HN 0.009 nan 8.370 nan 0.000 0.482 162 R N 1.151 121.603 120.500 -0.079 0.000 2.502 162 R HA 0.380 4.720 4.340 0.000 0.000 0.298 162 R C -1.256 174.991 176.300 -0.089 0.000 1.018 162 R CA -0.505 55.626 56.100 0.051 0.000 0.899 162 R CB 0.536 30.818 30.300 -0.031 0.000 1.181 162 R HN 0.046 nan 8.270 nan 0.000 0.444 163 F N 1.153 121.304 119.950 0.336 0.000 2.556 163 F HA 0.422 4.949 4.527 0.001 0.000 0.327 163 F C 0.519 176.568 175.800 0.416 0.000 1.059 163 F CA -1.341 56.898 58.000 0.399 0.000 0.953 163 F CB 0.933 40.237 39.000 0.507 0.000 1.227 163 F HN 0.193 nan 8.300 nan 0.000 0.478 164 L N 2.281 123.834 121.223 0.550 0.000 2.562 164 L HA 0.293 4.633 4.340 0.000 0.000 0.271 164 L C -0.452 176.756 176.870 0.563 0.000 1.167 164 L CA 0.833 55.870 54.840 0.328 0.000 0.917 164 L CB -0.708 41.232 42.059 -0.197 0.000 1.187 164 L HN 0.557 nan 8.230 nan 0.000 0.482 165 S N 4.497 120.498 115.700 0.502 0.000 2.541 165 S HA 0.414 4.884 4.470 0.000 0.000 0.280 165 S C -0.870 173.942 174.600 0.353 0.000 1.112 165 S CA -0.984 57.493 58.200 0.461 0.000 0.925 165 S CB 1.729 65.171 63.200 0.403 0.000 1.067 165 S HN 0.588 nan 8.310 nan 0.000 0.479 166 K N 1.750 122.285 120.400 0.226 0.000 2.298 166 K HA 0.189 4.509 4.320 0.000 0.000 0.280 166 K C -0.078 176.539 176.600 0.029 0.000 1.032 166 K CA -0.288 56.075 56.287 0.126 0.000 0.958 166 K CB 0.369 32.858 32.500 -0.018 0.000 0.978 166 K HN 0.573 nan 8.250 nan 0.000 0.472 167 N N 2.908 121.621 118.700 0.023 0.000 2.424 167 N HA 0.119 4.859 4.740 0.000 0.000 0.257 167 N C -0.623 174.823 175.510 -0.105 0.000 1.250 167 N CA -0.272 52.741 53.050 -0.063 0.000 0.946 167 N CB 0.497 38.969 38.487 -0.024 0.000 1.175 167 N HN 0.482 nan 8.380 nan 0.000 0.477 168 L N 2.423 123.540 121.223 -0.177 0.000 2.416 168 L HA 0.064 4.405 4.340 0.000 0.000 0.272 168 L C 0.696 177.515 176.870 -0.086 0.000 1.161 168 L CA 0.009 54.761 54.840 -0.147 0.000 0.845 168 L CB 0.040 41.984 42.059 -0.192 0.000 1.119 168 L HN 0.829 nan 8.230 nan 0.000 0.464 169 N N 1.281 119.941 118.700 -0.067 0.000 2.714 169 N HA -0.239 4.501 4.740 0.000 0.000 0.252 169 N C -0.851 174.649 175.510 -0.017 0.000 1.014 169 N CA 1.114 54.141 53.050 -0.039 0.000 0.735 169 N CB -0.277 38.188 38.487 -0.036 0.000 0.924 169 N HN 0.699 nan 8.380 nan 0.000 0.540 170 S N -1.499 114.195 115.700 -0.010 0.000 2.595 170 S HA 0.375 4.845 4.470 0.000 0.000 0.270 170 S C -0.248 174.376 174.600 0.040 0.000 1.145 170 S CA -0.610 57.603 58.200 0.022 0.000 0.825 170 S CB 1.070 64.283 63.200 0.022 0.000 1.107 170 S HN 0.134 nan 8.310 nan 0.000 0.461 171 Q N 1.178 121.025 119.800 0.078 0.000 2.356 171 Q HA 0.278 4.618 4.340 0.000 0.000 0.205 171 Q C 0.359 176.447 176.000 0.146 0.000 0.901 171 Q CA 0.196 56.067 55.803 0.112 0.000 0.938 171 Q CB -0.005 28.821 28.738 0.146 0.000 1.081 171 Q HN 0.638 nan 8.270 nan 0.000 0.517 172 I N 1.958 122.605 120.570 0.129 0.000 2.683 172 I HA -0.001 4.169 4.170 0.000 0.000 0.286 172 I C 0.678 176.876 176.117 0.135 0.000 1.175 172 I CA -0.017 61.367 61.300 0.139 0.000 1.429 172 I CB -0.198 37.855 38.000 0.090 0.000 1.371 172 I HN -0.039 nan 8.210 nan 0.000 0.569 173 I N 6.972 127.645 120.570 0.171 0.000 2.353 173 I HA 0.412 4.582 4.170 0.000 0.000 0.293 173 I C 0.258 176.469 176.117 0.156 0.000 0.992 173 I CA -0.433 60.981 61.300 0.191 0.000 1.268 173 I CB 1.542 39.658 38.000 0.193 0.000 1.387 173 I HN 0.453 nan 8.210 nan 0.000 0.478 174 V N 4.474 124.500 119.914 0.187 0.000 3.105 174 V HA 0.577 4.698 4.120 0.000 0.000 0.311 174 V C -0.751 175.519 176.094 0.294 0.000 1.287 174 V CA -1.068 61.344 62.300 0.187 0.000 1.066 174 V CB 1.995 33.900 31.823 0.136 0.000 1.105 174 V HN 0.487 nan 8.190 nan 0.000 0.462 175 L N 1.592 122.982 121.223 0.278 0.000 2.334 175 L HA 0.552 4.892 4.340 0.000 0.000 0.277 175 L C -0.709 176.400 176.870 0.397 0.000 1.075 175 L CA -0.114 54.911 54.840 0.309 0.000 0.804 175 L CB 1.431 43.594 42.059 0.173 0.000 1.174 175 L HN 0.764 nan 8.230 nan 0.000 0.438 176 W N 3.154 124.613 121.300 0.265 0.000 3.479 176 W HA 0.188 4.848 4.660 0.001 0.000 0.304 176 W C -1.004 175.752 176.519 0.395 0.000 1.243 176 W CA -0.786 56.719 57.345 0.266 0.000 1.202 176 W CB 1.959 31.584 29.460 0.276 0.000 1.346 176 W HN 0.635 nan 8.180 nan 0.000 0.539 177 Q N 3.322 123.290 119.800 0.281 0.000 2.474 177 Q HA -0.034 4.307 4.340 0.000 0.000 0.256 177 Q C 0.077 176.526 176.000 0.748 0.000 1.048 177 Q CA 0.293 56.373 55.803 0.463 0.000 0.922 177 Q CB 1.425 30.291 28.738 0.213 0.000 1.288 177 Q HN 0.464 nan 8.270 nan 0.000 0.484 178 W N 4.176 125.740 121.300 0.440 0.000 2.253 178 W HA 0.215 4.876 4.660 0.000 0.000 0.322 178 W C -0.941 175.773 176.519 0.325 0.000 1.342 178 W CA -0.645 56.795 57.345 0.160 0.000 1.218 178 W CB 0.352 29.681 29.460 -0.219 0.000 1.205 178 W HN 0.860 nan 8.180 nan 0.000 0.551 179 F N 2.797 122.310 119.950 -0.728 0.000 2.790 179 F HA 0.168 4.695 4.527 0.000 0.000 0.347 179 F C 0.037 175.385 175.800 -0.753 0.000 1.252 179 F CA -0.620 57.078 58.000 -0.502 0.000 1.109 179 F CB -0.726 38.152 39.000 -0.203 0.000 1.205 179 F HN 0.323 nan 8.300 nan 0.000 0.510 180 D N 1.908 121.256 120.400 -1.752 0.000 2.701 180 D HA -0.237 4.404 4.640 0.000 0.000 0.235 180 D C -0.018 175.692 176.300 -0.984 0.000 1.155 180 D CA 1.158 54.430 54.000 -1.213 0.000 0.649 180 D CB -0.760 39.840 40.800 -0.333 0.000 1.050 180 D HN 0.520 nan 8.370 nan 0.000 0.425 181 S N -1.292 113.553 115.700 -1.424 0.000 2.578 181 S HA 0.507 4.977 4.470 0.000 0.000 0.283 181 S C 1.573 175.743 174.600 -0.715 0.000 1.195 181 S CA 0.149 57.706 58.200 -1.071 0.000 1.050 181 S CB 1.402 63.641 63.200 -1.602 0.000 1.012 181 S HN 0.355 nan 8.310 nan 0.000 0.511 182 S N 3.918 119.328 115.700 -0.483 0.000 2.474 182 S HA -0.017 4.453 4.470 0.000 0.000 0.235 182 S C 1.438 175.766 174.600 -0.454 0.000 0.997 182 S CA 0.358 58.324 58.200 -0.390 0.000 0.949 182 S CB -0.319 62.706 63.200 -0.292 0.000 0.766 182 S HN 0.780 nan 8.310 nan 0.000 0.517 183 R N 0.851 121.077 120.500 -0.457 0.000 2.307 183 R HA 0.145 4.485 4.340 0.000 0.000 0.199 183 R C 1.342 177.403 176.300 -0.398 0.000 1.000 183 R CA 0.768 56.624 56.100 -0.408 0.000 1.023 183 R CB -0.115 30.026 30.300 -0.265 0.000 0.908 183 R HN 0.628 nan 8.270 nan 0.000 0.473 184 Q N -0.070 119.476 119.800 -0.422 0.000 2.171 184 Q HA 0.160 4.500 4.340 0.000 0.000 0.218 184 Q C -0.514 175.461 176.000 -0.041 0.000 0.822 184 Q CA 0.084 55.813 55.803 -0.122 0.000 0.987 184 Q CB 1.090 29.682 28.738 -0.243 0.000 1.144 184 Q HN 0.038 nan 8.270 nan 0.000 0.494 185 K N 0.553 120.723 120.400 -0.383 0.000 2.244 185 K HA 0.396 4.716 4.320 0.000 0.000 0.260 185 K C -1.513 174.791 176.600 -0.494 0.000 0.951 185 K CA -0.397 55.770 56.287 -0.200 0.000 0.826 185 K CB 1.211 33.622 32.500 -0.147 0.000 1.108 185 K HN -0.065 nan 8.250 nan 0.000 0.433 186 W N 3.450 124.736 121.300 -0.023 0.000 2.683 186 W HA 0.393 5.053 4.660 0.001 0.000 0.329 186 W C -0.758 175.740 176.519 -0.034 0.000 1.037 186 W CA -0.685 56.632 57.345 -0.047 0.000 1.232 186 W CB 0.647 30.062 29.460 -0.075 0.000 1.390 186 W HN 0.275 nan 8.180 nan 0.000 0.465 187 I N 4.523 125.187 120.570 0.156 0.000 2.337 187 I HA 0.185 4.356 4.170 0.000 0.000 0.291 187 I C 0.180 176.404 176.117 0.178 0.000 1.046 187 I CA -0.494 60.881 61.300 0.125 0.000 1.324 187 I CB 0.050 38.101 38.000 0.084 0.000 1.409 187 I HN 0.231 nan 8.210 nan 0.000 0.494 188 I N 7.055 127.708 120.570 0.139 0.000 2.325 188 I HA 0.292 4.462 4.170 0.000 0.000 0.291 188 I C -0.019 176.249 176.117 0.252 0.000 1.019 188 I CA -0.274 61.119 61.300 0.155 0.000 1.302 188 I CB 0.457 38.457 38.000 -0.000 0.000 1.401 188 I HN 0.574 nan 8.210 nan 0.000 0.485 189 E N 5.648 126.068 120.200 0.368 0.000 2.263 189 E HA 0.239 4.590 4.350 0.000 0.000 0.268 189 E C -1.430 175.427 176.600 0.429 0.000 0.884 189 E CA -0.846 55.774 56.400 0.367 0.000 0.766 189 E CB 2.574 32.433 29.700 0.264 0.000 1.196 189 E HN 0.398 nan 8.360 nan 0.000 0.416 190 Y N 3.269 123.704 120.300 0.224 0.000 2.377 190 Y HA 0.095 4.646 4.550 0.000 0.000 0.330 190 Y C -0.070 175.844 175.900 0.024 0.000 1.108 190 Y CA -0.082 57.960 58.100 -0.097 0.000 1.308 190 Y CB 0.641 39.087 38.460 -0.023 0.000 1.216 190 Y HN 0.449 nan 8.280 nan 0.000 0.518 191 N N 5.545 123.948 118.700 -0.494 0.000 2.437 191 N HA 0.051 4.791 4.740 0.000 0.000 0.259 191 N C 0.326 175.502 175.510 -0.556 0.000 0.983 191 N CA -0.213 52.656 53.050 -0.302 0.000 0.937 191 N CB 1.048 39.485 38.487 -0.083 0.000 1.122 191 N HN 0.808 nan 8.380 nan 0.000 0.499 192 E N 2.121 122.188 120.200 -0.221 0.000 2.110 192 E HA -0.109 4.241 4.350 0.000 0.000 0.193 192 E C 1.124 177.632 176.600 -0.153 0.000 0.988 192 E CA 1.443 57.779 56.400 -0.107 0.000 0.804 192 E CB -0.150 29.577 29.700 0.044 0.000 0.745 192 E HN 0.650 nan 8.360 nan 0.000 0.458 193 T N 1.731 116.184 114.554 -0.168 0.000 2.746 193 T HA -0.088 4.262 4.350 0.000 0.000 0.267 193 T C 1.642 176.196 174.700 -0.244 0.000 1.039 193 T CA 1.100 63.097 62.100 -0.171 0.000 1.142 193 T CB 0.072 68.841 68.868 -0.164 0.000 0.866 193 T HN 0.012 nan 8.240 nan 0.000 0.444 194 K N 0.863 121.038 120.400 -0.374 0.000 2.379 194 K HA 0.282 4.602 4.320 0.000 0.000 0.194 194 K C 0.875 177.282 176.600 -0.321 0.000 1.031 194 K CA 0.106 56.140 56.287 -0.421 0.000 1.037 194 K CB 0.212 32.254 32.500 -0.763 0.000 0.824 194 K HN 0.180 nan 8.250 nan 0.000 0.516 195 S N 0.281 115.741 115.700 -0.400 0.000 3.682 195 S HA -0.171 4.299 4.470 0.000 0.000 0.354 195 S C -0.082 174.324 174.600 -0.324 0.000 1.034 195 S CA 0.658 58.653 58.200 -0.342 0.000 1.084 195 S CB -1.328 61.848 63.200 -0.040 0.000 0.903 195 S HN 0.664 nan 8.310 nan 0.000 0.470 196 A N -0.415 122.067 122.820 -0.564 0.000 2.588 196 A HA 0.819 5.140 4.320 0.000 0.000 0.290 196 A C -1.283 176.162 177.584 -0.231 0.000 1.136 196 A CA -0.834 51.094 52.037 -0.182 0.000 0.681 196 A CB 0.882 19.929 19.000 0.079 0.000 1.282 196 A HN 0.271 nan 8.150 nan 0.000 0.421 197 Y N 0.164 120.610 120.300 0.244 0.000 2.453 197 Y HA 0.610 5.161 4.550 0.000 0.000 0.326 197 Y C 1.145 177.214 175.900 0.281 0.000 1.186 197 Y CA 0.262 58.521 58.100 0.265 0.000 1.200 197 Y CB 2.037 40.654 38.460 0.262 0.000 1.247 197 Y HN 0.757 nan 8.280 nan 0.000 0.482 198 T N -0.165 114.614 114.554 0.375 0.000 2.912 198 T HA 0.777 5.127 4.350 0.000 0.000 0.288 198 T C -1.263 173.633 174.700 0.327 0.000 1.030 198 T CA -0.905 61.347 62.100 0.253 0.000 1.020 198 T CB 1.382 70.247 68.868 -0.006 0.000 1.056 198 T HN 0.329 nan 8.240 nan 0.000 0.480 199 L N 1.683 123.104 121.223 0.331 0.000 2.372 199 L HA 0.533 4.873 4.340 0.000 0.000 0.273 199 L C -0.038 177.126 176.870 0.491 0.000 0.989 199 L CA -0.516 54.501 54.840 0.294 0.000 0.841 199 L CB 1.857 43.902 42.059 -0.024 0.000 1.225 199 L HN 0.709 nan 8.230 nan 0.000 0.414 200 K N 2.485 123.112 120.400 0.378 0.000 2.234 200 K HA 0.370 4.690 4.320 0.000 0.000 0.277 200 K C -0.570 175.975 176.600 -0.091 0.000 1.038 200 K CA -0.531 55.784 56.287 0.047 0.000 0.888 200 K CB 1.178 33.591 32.500 -0.145 0.000 1.091 200 K HN 0.697 nan 8.250 nan 0.000 0.467 201 C N 4.693 123.783 119.300 -0.350 0.000 2.627 201 C HA 0.036 4.497 4.460 0.000 0.000 0.404 201 C C 1.795 176.463 174.990 -0.537 0.000 1.340 201 C CA -0.057 58.438 59.018 -0.872 0.000 1.758 201 C CB -0.163 27.049 27.740 -0.880 0.000 2.501 201 C HN 1.078 nan 8.230 nan 0.000 0.588 202 Q N 2.363 121.854 119.800 -0.516 0.000 2.226 202 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 202 Q C 2.063 177.887 176.000 -0.293 0.000 0.975 202 Q CA 1.733 57.337 55.803 -0.331 0.000 0.866 202 Q CB -0.094 28.472 28.738 -0.286 0.000 0.915 202 Q HN 0.924 nan 8.270 nan 0.000 0.440 203 E N 0.918 120.914 120.200 -0.341 0.000 2.106 203 E HA -0.167 4.183 4.350 0.000 0.000 0.192 203 E C 0.757 177.232 176.600 -0.208 0.000 0.984 203 E CA 1.530 57.774 56.400 -0.261 0.000 0.806 203 E CB 0.108 29.646 29.700 -0.271 0.000 0.750 203 E HN 0.629 nan 8.360 nan 0.000 0.458 204 N N -0.675 117.890 118.700 -0.225 0.000 2.160 204 N HA -0.001 4.740 4.740 0.000 0.000 0.226 204 N C -0.311 175.085 175.510 -0.190 0.000 1.256 204 N CA -0.071 52.875 53.050 -0.173 0.000 0.890 204 N CB -0.147 38.258 38.487 -0.138 0.000 1.116 204 N HN -0.099 nan 8.380 nan 0.000 0.517 205 N N 0.328 118.881 118.700 -0.245 0.000 2.725 205 N HA -0.198 4.542 4.740 0.000 0.000 0.249 205 N C -0.856 174.401 175.510 -0.422 0.000 1.103 205 N CA 0.720 53.594 53.050 -0.292 0.000 0.707 205 N CB -0.934 37.443 38.487 -0.183 0.000 1.043 205 N HN 0.598 nan 8.380 nan 0.000 0.553 206 R N -0.681 119.583 120.500 -0.393 0.000 2.787 206 R HA 0.517 4.858 4.340 0.000 0.000 0.271 206 R C -0.431 175.651 176.300 -0.363 0.000 0.993 206 R CA -0.556 55.341 56.100 -0.339 0.000 0.993 206 R CB 0.917 31.165 30.300 -0.086 0.000 1.155 206 R HN 0.028 nan 8.270 nan 0.000 0.486 207 Y N 0.710 121.107 120.300 0.162 0.000 2.387 207 Y HA 0.273 4.824 4.550 0.000 0.000 0.330 207 Y C 0.095 176.181 175.900 0.310 0.000 1.133 207 Y CA -1.096 57.144 58.100 0.232 0.000 1.152 207 Y CB 0.818 39.370 38.460 0.153 0.000 1.215 207 Y HN 0.327 nan 8.280 nan 0.000 0.466 208 L N 3.151 124.656 121.223 0.471 0.000 2.654 208 L HA 0.194 4.534 4.340 0.000 0.000 0.271 208 L C -0.443 176.728 176.870 0.503 0.000 1.169 208 L CA 0.954 55.973 54.840 0.299 0.000 0.947 208 L CB -0.706 41.253 42.059 -0.166 0.000 1.232 208 L HN 0.698 nan 8.230 nan 0.000 0.486 209 T N 4.513 119.341 114.554 0.457 0.000 2.912 209 T HA 0.201 4.551 4.350 0.000 0.000 0.299 209 T C -1.344 173.607 174.700 0.419 0.000 1.052 209 T CA -0.373 61.978 62.100 0.419 0.000 0.996 209 T CB 0.844 69.886 68.868 0.289 0.000 1.070 209 T HN 0.567 nan 8.240 nan 0.000 0.465 210 W N 5.555 126.929 121.300 0.123 0.000 2.388 210 W HA 0.448 5.108 4.660 0.000 0.000 0.308 210 W C -1.278 175.227 176.519 -0.023 0.000 1.263 210 W CA -1.704 55.683 57.345 0.070 0.000 1.286 210 W CB -0.096 29.338 29.460 -0.042 0.000 1.294 210 W HN 0.363 nan 8.180 nan 0.000 0.493 211 I N 6.983 127.694 120.570 0.235 0.000 2.291 211 I HA 0.093 4.263 4.170 0.000 0.000 0.290 211 I C 0.350 176.357 176.117 -0.183 0.000 1.050 211 I CA -0.642 60.622 61.300 -0.059 0.000 1.245 211 I CB 0.491 38.513 38.000 0.037 0.000 1.405 211 I HN 0.311 nan 8.210 nan 0.000 0.478 212 Q N 6.538 126.044 119.800 -0.490 0.000 2.348 212 Q HA 0.204 4.545 4.340 0.000 0.000 0.251 212 Q C -0.398 175.453 176.000 -0.248 0.000 1.113 212 Q CA 0.012 55.498 55.803 -0.528 0.000 0.902 212 Q CB 0.437 28.719 28.738 -0.761 0.000 1.333 212 Q HN 0.744 nan 8.270 nan 0.000 0.457 213 N N -1.528 117.090 118.700 -0.137 0.000 3.179 213 N HA 0.020 4.761 4.740 0.000 0.000 0.250 213 N C 0.241 175.704 175.510 -0.079 0.000 1.507 213 N CA -0.295 52.691 53.050 -0.106 0.000 0.883 213 N CB 0.027 38.445 38.487 -0.114 0.000 1.435 213 N HN 0.150 nan 8.380 nan 0.000 0.532 214 S N -0.619 115.031 115.700 -0.083 0.000 2.420 214 S HA -0.243 4.228 4.470 0.000 0.000 0.237 214 S C 0.844 175.366 174.600 -0.130 0.000 1.023 214 S CA 1.612 59.770 58.200 -0.069 0.000 0.991 214 S CB -0.987 62.179 63.200 -0.058 0.000 0.792 214 S HN 0.635 nan 8.310 nan 0.000 0.488 215 N N 1.344 119.867 118.700 -0.296 0.000 2.333 215 N HA 0.087 4.827 4.740 0.000 0.000 0.178 215 N C -0.332 174.889 175.510 -0.482 0.000 1.018 215 N CA 0.403 53.072 53.050 -0.636 0.000 0.882 215 N CB -0.111 37.538 38.487 -1.398 0.000 0.984 215 N HN 0.269 nan 8.380 nan 0.000 0.434 216 N N 0.370 118.965 118.700 -0.175 0.000 2.721 216 N HA -0.186 4.554 4.740 0.000 0.000 0.249 216 N C -1.249 174.408 175.510 0.246 0.000 1.072 216 N CA 0.874 54.053 53.050 0.215 0.000 0.710 216 N CB -1.271 37.396 38.487 0.301 0.000 0.993 216 N HN 0.305 nan 8.380 nan 0.000 0.547 217 Y N -0.233 120.166 120.300 0.164 0.000 2.299 217 Y HA 0.353 4.903 4.550 0.000 0.000 0.335 217 Y C 1.332 177.379 175.900 0.246 0.000 1.287 217 Y CA -1.027 57.159 58.100 0.143 0.000 1.424 217 Y CB 0.495 38.999 38.460 0.073 0.000 1.326 217 Y HN -0.024 nan 8.280 nan 0.000 0.567 218 V N -0.893 119.264 119.914 0.406 0.000 2.547 218 V HA 0.729 4.849 4.120 0.000 0.000 0.299 218 V C -0.541 175.731 176.094 0.296 0.000 1.040 218 V CA -0.988 61.519 62.300 0.345 0.000 0.913 218 V CB 1.591 33.564 31.823 0.251 0.000 0.992 218 V HN 0.812 nan 8.190 nan 0.000 0.449 219 E N 1.210 121.584 120.200 0.290 0.000 2.429 219 E HA 0.526 4.876 4.350 0.000 0.000 0.276 219 E C -0.914 175.869 176.600 0.304 0.000 0.953 219 E CA -0.903 55.659 56.400 0.271 0.000 0.787 219 E CB 2.328 32.179 29.700 0.252 0.000 1.307 219 E HN 0.923 nan 8.360 nan 0.000 0.458 220 T N -0.717 114.008 114.554 0.286 0.000 2.832 220 T HA 0.383 4.734 4.350 0.000 0.000 0.296 220 T C -0.773 174.124 174.700 0.328 0.000 0.968 220 T CA -0.334 61.938 62.100 0.287 0.000 1.107 220 T CB 0.380 69.348 68.868 0.166 0.000 0.916 220 T HN 0.405 nan 8.240 nan 0.000 0.517 221 Y N 1.951 122.361 120.300 0.183 0.000 2.581 221 Y HA 0.336 4.886 4.550 0.001 0.000 0.345 221 Y C -0.075 175.945 175.900 0.200 0.000 1.036 221 Y CA -1.280 56.918 58.100 0.164 0.000 1.042 221 Y CB 1.805 40.363 38.460 0.164 0.000 1.289 221 Y HN 0.864 nan 8.280 nan 0.000 0.471 222 Q N 1.940 121.481 119.800 -0.431 0.000 2.524 222 Q HA 0.140 4.480 4.340 0.000 0.000 0.246 222 Q C -0.009 176.008 176.000 0.027 0.000 1.063 222 Q CA -0.131 55.555 55.803 -0.194 0.000 0.945 222 Q CB 0.652 29.188 28.738 -0.337 0.000 1.292 222 Q HN 0.654 nan 8.270 nan 0.000 0.518 223 S N 0.194 115.992 115.700 0.162 0.000 2.552 223 S HA 0.147 4.617 4.470 0.000 0.000 0.289 223 S C -0.391 174.235 174.600 0.044 0.000 1.304 223 S CA 0.555 58.794 58.200 0.064 0.000 1.063 223 S CB 0.018 63.249 63.200 0.052 0.000 0.848 223 S HN 0.680 nan 8.310 nan 0.000 0.499 224 T N 2.299 116.890 114.554 0.061 0.000 2.868 224 T HA 0.362 4.712 4.350 0.000 0.000 0.306 224 T C -0.387 174.420 174.700 0.177 0.000 1.224 224 T CA -0.742 61.436 62.100 0.131 0.000 1.012 224 T CB 1.304 70.311 68.868 0.232 0.000 1.221 224 T HN 0.597 nan 8.240 nan 0.000 0.499 225 D N 1.343 121.835 120.400 0.153 0.000 2.339 225 D HA 0.119 4.759 4.640 0.000 0.000 0.217 225 D C 0.750 177.143 176.300 0.156 0.000 1.050 225 D CA 0.265 54.351 54.000 0.143 0.000 0.856 225 D CB 0.421 41.244 40.800 0.037 0.000 0.922 225 D HN 0.403 nan 8.370 nan 0.000 0.518 226 S N 0.524 116.326 115.700 0.169 0.000 2.549 226 S HA 0.070 4.540 4.470 0.000 0.000 0.283 226 S C 1.669 176.390 174.600 0.202 0.000 1.320 226 S CA -0.524 57.744 58.200 0.114 0.000 1.058 226 S CB 0.576 63.812 63.200 0.060 0.000 0.882 226 S HN 0.094 nan 8.310 nan 0.000 0.498 227 L N 5.497 126.785 121.223 0.108 0.000 2.261 227 L HA -0.145 4.195 4.340 0.000 0.000 0.216 227 L C 2.102 179.029 176.870 0.096 0.000 1.114 227 L CA 1.105 56.029 54.840 0.139 0.000 0.777 227 L CB -0.847 41.225 42.059 0.021 0.000 0.910 227 L HN 0.814 nan 8.230 nan 0.000 0.440 228 I N -2.632 117.950 120.570 0.020 0.000 2.657 228 I HA -0.267 3.903 4.170 0.000 0.000 0.261 228 I C 2.154 178.210 176.117 -0.101 0.000 1.212 228 I CA 1.313 62.595 61.300 -0.030 0.000 1.453 228 I CB -0.415 37.533 38.000 -0.087 0.000 1.092 228 I HN 0.329 nan 8.210 nan 0.000 0.452 229 Q N -0.188 119.545 119.800 -0.112 0.000 2.282 229 Q HA 0.204 4.544 4.340 0.000 0.000 0.206 229 Q C -0.712 174.947 176.000 -0.569 0.000 0.878 229 Q CA -0.210 55.445 55.803 -0.246 0.000 0.944 229 Q CB 0.406 28.961 28.738 -0.305 0.000 1.100 229 Q HN 0.580 nan 8.270 nan 0.000 0.509 230 Y N -0.970 119.185 120.300 -0.241 0.000 2.409 230 Y HA 0.436 4.986 4.550 0.000 0.000 0.339 230 Y C -1.034 174.647 175.900 -0.365 0.000 1.033 230 Y CA -0.893 57.119 58.100 -0.147 0.000 1.094 230 Y CB 1.030 39.431 38.460 -0.098 0.000 1.210 230 Y HN 0.015 nan 8.280 nan 0.000 0.456 231 W N 1.712 123.147 121.300 0.225 0.000 2.883 231 W HA 0.357 5.017 4.660 0.000 0.000 0.335 231 W C -0.520 176.165 176.519 0.277 0.000 1.083 231 W CA -0.951 56.512 57.345 0.197 0.000 1.233 231 W CB 1.244 30.759 29.460 0.092 0.000 1.412 231 W HN 0.412 nan 8.180 nan 0.000 0.490 232 N N 3.706 122.693 118.700 0.479 0.000 2.437 232 N HA 0.312 5.053 4.740 0.000 0.000 0.243 232 N C -0.862 174.916 175.510 0.447 0.000 1.041 232 N CA -0.206 53.108 53.050 0.441 0.000 0.940 232 N CB 0.424 39.116 38.487 0.343 0.000 1.133 232 N HN 0.464 nan 8.380 nan 0.000 0.506 233 I N 2.929 123.727 120.570 0.381 0.000 2.337 233 I HA 0.162 4.333 4.170 0.000 0.000 0.291 233 I C 0.207 176.426 176.117 0.169 0.000 1.046 233 I CA -0.398 61.001 61.300 0.165 0.000 1.324 233 I CB 0.620 38.533 38.000 -0.146 0.000 1.409 233 I HN 0.543 nan 8.210 nan 0.000 0.494 234 N N 4.760 123.579 118.700 0.198 0.000 2.509 234 N HA 0.410 5.150 4.740 0.000 0.000 0.280 234 N C -1.124 174.414 175.510 0.047 0.000 1.306 234 N CA -0.562 52.549 53.050 0.101 0.000 0.782 234 N CB 1.813 40.467 38.487 0.278 0.000 1.493 234 N HN 0.138 nan 8.380 nan 0.000 0.498 235 Y N 0.425 120.735 120.300 0.016 0.000 2.300 235 Y HA 0.304 4.854 4.550 0.000 0.000 0.328 235 Y C 0.686 176.577 175.900 -0.015 0.000 1.270 235 Y CA -0.373 57.633 58.100 -0.157 0.000 1.352 235 Y CB 0.423 38.755 38.460 -0.214 0.000 1.286 235 Y HN 0.308 nan 8.280 nan 0.000 0.536 236 L N 1.473 122.785 121.223 0.148 0.000 2.499 236 L HA -0.077 4.263 4.340 0.000 0.000 0.281 236 L C 1.520 178.468 176.870 0.131 0.000 1.234 236 L CA 0.541 55.464 54.840 0.138 0.000 0.839 236 L CB 0.009 42.116 42.059 0.080 0.000 1.104 236 L HN 0.744 nan 8.230 nan 0.000 0.500 237 D N 1.236 121.724 120.400 0.146 0.000 2.157 237 D HA -0.261 4.379 4.640 0.000 0.000 0.191 237 D C 1.022 177.363 176.300 0.068 0.000 1.004 237 D CA 1.895 55.965 54.000 0.117 0.000 0.854 237 D CB 0.128 41.001 40.800 0.122 0.000 0.936 237 D HN 0.574 nan 8.370 nan 0.000 0.446 238 N N -0.493 118.230 118.700 0.039 0.000 2.497 238 N HA 0.147 4.887 4.740 0.000 0.000 0.284 238 N C -1.989 173.490 175.510 -0.052 0.000 1.459 238 N CA -0.305 52.739 53.050 -0.010 0.000 0.899 238 N CB 0.550 39.036 38.487 -0.002 0.000 1.316 238 N HN -0.023 nan 8.380 nan 0.000 0.500 239 D N -0.526 119.832 120.400 -0.069 0.000 2.365 239 D HA 0.296 4.937 4.640 0.000 0.000 0.235 239 D C -0.091 176.081 176.300 -0.212 0.000 1.368 239 D CA -0.393 53.534 54.000 -0.121 0.000 1.001 239 D CB 1.131 41.887 40.800 -0.074 0.000 1.364 239 D HN 0.100 nan 8.370 nan 0.000 0.577 240 A N 2.255 124.846 122.820 -0.381 0.000 2.235 240 A HA 0.053 4.373 4.320 0.000 0.000 0.208 240 A C 1.606 178.822 177.584 -0.614 0.000 1.172 240 A CA 0.963 52.516 52.037 -0.806 0.000 0.786 240 A CB -0.166 18.264 19.000 -0.949 0.000 0.804 240 A HN 0.437 nan 8.150 nan 0.000 0.479 241 S N -1.144 114.369 115.700 -0.312 0.000 2.535 241 S HA 0.245 4.715 4.470 0.000 0.000 0.214 241 S C 0.514 175.055 174.600 -0.098 0.000 0.980 241 S CA -0.181 57.913 58.200 -0.177 0.000 0.907 241 S CB 0.078 63.211 63.200 -0.111 0.000 0.790 241 S HN 0.462 nan 8.310 nan 0.000 0.510 242 K N -0.084 120.240 120.400 -0.127 0.000 2.443 242 K HA 0.593 4.914 4.320 0.000 0.000 0.251 242 K C -1.830 174.750 176.600 -0.033 0.000 0.972 242 K CA -0.754 55.537 56.287 0.006 0.000 0.833 242 K CB 1.569 34.079 32.500 0.017 0.000 1.317 242 K HN 0.124 nan 8.250 nan 0.000 0.441 243 Y N 0.489 120.881 120.300 0.153 0.000 2.562 243 Y HA 0.522 5.072 4.550 0.000 0.000 0.343 243 Y C -0.160 175.828 175.900 0.148 0.000 1.025 243 Y CA -1.178 57.008 58.100 0.144 0.000 1.082 243 Y CB 1.354 39.864 38.460 0.083 0.000 1.264 243 Y HN 0.186 nan 8.280 nan 0.000 0.478 244 I N 3.092 123.809 120.570 0.245 0.000 2.545 244 I HA 0.334 4.504 4.170 0.000 0.000 0.292 244 I C -1.276 174.797 176.117 -0.073 0.000 1.040 244 I CA -0.934 60.400 61.300 0.056 0.000 1.068 244 I CB 1.747 39.660 38.000 -0.145 0.000 1.251 244 I HN 0.415 nan 8.210 nan 0.000 0.424 245 L N 6.811 127.961 121.223 -0.121 0.000 2.318 245 L HA 0.392 4.733 4.340 0.000 0.000 0.277 245 L C -0.795 176.143 176.870 0.113 0.000 1.008 245 L CA -0.286 54.540 54.840 -0.023 0.000 0.846 245 L CB 0.802 42.730 42.059 -0.218 0.000 1.220 245 L HN 0.272 nan 8.230 nan 0.000 0.423 246 Y N 1.793 122.273 120.300 0.299 0.000 2.316 246 Y HA 0.276 4.826 4.550 0.000 0.000 0.331 246 Y C 0.895 176.902 175.900 0.180 0.000 1.083 246 Y CA -0.311 57.917 58.100 0.213 0.000 1.206 246 Y CB 0.731 39.255 38.460 0.107 0.000 1.195 246 Y HN 0.507 nan 8.280 nan 0.000 0.497 247 N N 2.772 121.528 118.700 0.093 0.000 2.472 247 N HA 0.039 4.780 4.740 0.000 0.000 0.277 247 N C 0.403 175.851 175.510 -0.104 0.000 1.081 247 N CA -0.165 52.673 53.050 -0.352 0.000 0.973 247 N CB 1.090 39.207 38.487 -0.616 0.000 1.105 247 N HN 0.685 nan 8.380 nan 0.000 0.470 248 L N 3.273 124.425 121.223 -0.119 0.000 2.265 248 L HA -0.119 4.222 4.340 0.000 0.000 0.215 248 L C 2.421 179.305 176.870 0.023 0.000 1.117 248 L CA 1.201 56.034 54.840 -0.011 0.000 0.782 248 L CB -0.595 41.467 42.059 0.005 0.000 0.914 248 L HN 0.656 nan 8.230 nan 0.000 0.441 249 Q N -0.154 119.684 119.800 0.062 0.000 2.170 249 Q HA -0.137 4.203 4.340 0.000 0.000 0.203 249 Q C 0.063 176.166 176.000 0.172 0.000 0.976 249 Q CA 1.388 57.259 55.803 0.113 0.000 0.858 249 Q CB 0.093 28.918 28.738 0.145 0.000 0.907 249 Q HN 0.343 nan 8.270 nan 0.000 0.433 250 D N -1.512 119.021 120.400 0.222 0.000 2.351 250 D HA 0.043 4.684 4.640 0.000 0.000 0.235 250 D C -0.231 176.130 176.300 0.101 0.000 1.331 250 D CA 0.443 54.550 54.000 0.179 0.000 0.959 250 D CB 0.441 41.421 40.800 0.299 0.000 1.432 250 D HN 0.164 nan 8.370 nan 0.000 0.544 251 T N -0.071 114.521 114.554 0.063 0.000 3.139 251 T HA -0.049 4.301 4.350 0.000 0.000 0.267 251 T C 0.997 175.739 174.700 0.071 0.000 1.164 251 T CA 0.697 62.828 62.100 0.052 0.000 1.075 251 T CB -0.412 68.435 68.868 -0.035 0.000 0.904 251 T HN 0.337 nan 8.240 nan 0.000 0.540 252 N N 0.339 119.085 118.700 0.078 0.000 2.353 252 N HA 0.088 4.829 4.740 0.000 0.000 0.185 252 N C 0.115 175.705 175.510 0.132 0.000 1.098 252 N CA -0.227 52.880 53.050 0.096 0.000 0.872 252 N CB 0.340 38.867 38.487 0.067 0.000 0.970 252 N HN 0.214 nan 8.380 nan 0.000 0.467 253 R N 1.275 121.828 120.500 0.087 0.000 2.664 253 R HA 0.491 4.831 4.340 0.000 0.000 0.286 253 R C -0.325 175.996 176.300 0.035 0.000 0.967 253 R CA -0.596 55.490 56.100 -0.023 0.000 0.933 253 R CB 1.902 32.033 30.300 -0.282 0.000 1.146 253 R HN -0.146 nan 8.270 nan 0.000 0.468 254 V N -0.972 118.958 119.914 0.028 0.000 3.160 254 V HA 0.466 4.586 4.120 0.000 0.000 0.310 254 V C -0.490 175.676 176.094 0.120 0.000 1.181 254 V CA -1.385 60.972 62.300 0.095 0.000 1.047 254 V CB 1.886 33.739 31.823 0.051 0.000 1.068 254 V HN 0.541 nan 8.190 nan 0.000 0.441 255 L N 3.081 124.404 121.223 0.166 0.000 2.534 255 L HA 0.465 4.805 4.340 0.000 0.000 0.271 255 L C -0.144 176.909 176.870 0.306 0.000 1.178 255 L CA 1.221 56.109 54.840 0.081 0.000 0.907 255 L CB -0.445 41.386 42.059 -0.380 0.000 1.164 255 L HN 1.049 nan 8.230 nan 0.000 0.482 256 D N 3.721 124.287 120.400 0.276 0.000 2.732 256 D HA 0.277 4.917 4.640 0.000 0.000 0.229 256 D C -1.444 175.025 176.300 0.282 0.000 1.152 256 D CA -0.439 53.718 54.000 0.261 0.000 0.854 256 D CB 2.420 43.311 40.800 0.152 0.000 1.590 256 D HN 0.232 nan 8.370 nan 0.000 0.468 257 V N 4.045 124.068 119.914 0.181 0.000 2.383 257 V HA 0.085 4.206 4.120 0.000 0.000 0.275 257 V C -0.025 176.175 176.094 0.177 0.000 1.036 257 V CA -0.726 61.676 62.300 0.169 0.000 0.889 257 V CB 0.468 32.299 31.823 0.012 0.000 0.985 257 V HN 0.505 nan 8.190 nan 0.000 0.459 258 Y N 5.948 126.327 120.300 0.131 0.000 2.865 258 Y HA -0.116 4.435 4.550 0.001 0.000 0.338 258 Y C 1.390 177.337 175.900 0.079 0.000 1.269 258 Y CA 0.871 59.050 58.100 0.131 0.000 1.585 258 Y CB -0.669 37.911 38.460 0.200 0.000 1.224 258 Y HN 0.904 nan 8.280 nan 0.000 0.554 259 N N 3.206 121.626 118.700 -0.467 0.000 2.678 259 N HA -0.330 4.411 4.740 0.000 0.000 0.249 259 N C 0.027 175.424 175.510 -0.189 0.000 1.119 259 N CA 0.663 53.462 53.050 -0.418 0.000 0.718 259 N CB -0.791 37.320 38.487 -0.627 0.000 1.060 259 N HN 0.713 nan 8.380 nan 0.000 0.552 260 S N -1.454 114.179 115.700 -0.112 0.000 3.533 260 S HA -0.219 4.251 4.470 0.000 0.000 0.347 260 S C 0.199 174.754 174.600 -0.076 0.000 1.101 260 S CA 0.985 59.130 58.200 -0.092 0.000 1.009 260 S CB -0.478 62.658 63.200 -0.107 0.000 0.916 260 S HN 0.410 nan 8.310 nan 0.000 0.496 261 Q N 0.055 119.831 119.800 -0.040 0.000 2.306 261 Q HA 0.485 4.825 4.340 0.000 0.000 0.241 261 Q C 1.579 177.564 176.000 -0.024 0.000 0.948 261 Q CA -0.088 55.703 55.803 -0.020 0.000 0.886 261 Q CB 0.589 29.346 28.738 0.033 0.000 1.227 261 Q HN 0.710 nan 8.270 nan 0.000 0.457 262 I N -2.239 118.305 120.570 -0.044 0.000 4.139 262 I HA 0.393 4.563 4.170 0.000 0.000 0.335 262 I C 0.640 176.710 176.117 -0.077 0.000 1.327 262 I CA -0.488 60.776 61.300 -0.061 0.000 1.112 262 I CB 0.503 38.457 38.000 -0.076 0.000 1.058 262 I HN 0.302 nan 8.210 nan 0.000 0.396 263 A N 2.330 125.103 122.820 -0.078 0.000 2.520 263 A HA 0.164 4.484 4.320 0.000 0.000 0.235 263 A C 0.132 177.594 177.584 -0.203 0.000 1.065 263 A CA -0.028 51.930 52.037 -0.132 0.000 0.764 263 A CB -0.135 18.806 19.000 -0.098 0.000 1.002 263 A HN 0.477 nan 8.150 nan 0.000 0.502 264 N N 0.490 118.948 118.700 -0.403 0.000 2.412 264 N HA 0.262 5.003 4.740 0.000 0.000 0.258 264 N C 1.230 176.469 175.510 -0.451 0.000 1.236 264 N CA 1.730 54.319 53.050 -0.768 0.000 0.882 264 N CB 0.835 38.294 38.487 -1.713 0.000 1.066 264 N HN 1.256 nan 8.380 nan 0.000 0.465 265 G N 1.043 109.802 108.800 -0.069 0.000 2.213 265 G HA2 -0.272 3.688 3.960 0.000 0.000 0.226 265 G HA3 -0.272 3.688 3.960 0.000 0.000 0.226 265 G C 0.200 175.084 174.900 -0.027 0.000 0.992 265 G CA 0.155 45.332 45.100 0.128 0.000 0.632 265 G HN 0.611 nan 8.290 nan 0.000 0.511 266 T N 3.173 117.724 114.554 -0.005 0.000 2.908 266 T HA 0.288 4.638 4.350 0.000 0.000 0.301 266 T C 0.491 175.212 174.700 0.036 0.000 1.019 266 T CA 0.036 62.157 62.100 0.034 0.000 1.152 266 T CB 0.328 69.248 68.868 0.088 0.000 0.966 266 T HN 0.292 nan 8.240 nan 0.000 0.540 267 H N 1.797 120.891 119.070 0.040 0.000 2.928 267 H HA 0.171 4.727 4.556 0.000 0.000 0.338 267 H C 0.042 175.442 175.328 0.121 0.000 1.047 267 H CA 0.053 56.069 56.048 -0.052 0.000 1.435 267 H CB 0.527 30.111 29.762 -0.297 0.000 1.428 267 H HN 0.232 nan 8.280 nan 0.000 0.590 268 V N 6.124 126.198 119.914 0.267 0.000 2.483 268 V HA 0.339 4.460 4.120 0.000 0.000 0.295 268 V C 0.801 177.066 176.094 0.286 0.000 1.035 268 V CA -0.399 62.066 62.300 0.275 0.000 0.896 268 V CB 1.404 33.352 31.823 0.209 0.000 0.986 268 V HN 0.631 nan 8.190 nan 0.000 0.447 269 I N 1.921 122.657 120.570 0.277 0.000 3.516 269 I HA 0.804 4.974 4.170 0.000 0.000 0.307 269 I C -1.312 174.874 176.117 0.114 0.000 1.157 269 I CA -1.107 60.342 61.300 0.249 0.000 0.983 269 I CB 2.440 40.614 38.000 0.290 0.000 1.351 269 I HN 0.233 nan 8.210 nan 0.000 0.484 270 V N 1.827 121.710 119.914 -0.051 0.000 2.444 270 V HA 0.565 4.686 4.120 0.000 0.000 0.294 270 V C -1.156 174.788 176.094 -0.251 0.000 1.022 270 V CA 0.048 62.151 62.300 -0.327 0.000 0.850 270 V CB 1.154 32.266 31.823 -1.186 0.000 0.992 270 V HN 0.811 nan 8.190 nan 0.000 0.426 271 D N 2.117 122.441 120.400 -0.127 0.000 2.596 271 D HA 0.433 5.074 4.640 0.000 0.000 0.262 271 D C -0.320 175.950 176.300 -0.051 0.000 1.210 271 D CA -0.351 53.623 54.000 -0.044 0.000 0.873 271 D CB 2.412 43.246 40.800 0.058 0.000 1.408 271 D HN 0.387 nan 8.370 nan 0.000 0.441 272 S N 0.963 116.635 115.700 -0.047 0.000 2.558 272 S HA -0.006 4.465 4.470 0.000 0.000 0.293 272 S C -0.346 174.077 174.600 -0.295 0.000 1.292 272 S CA -0.081 58.042 58.200 -0.127 0.000 1.063 272 S CB -0.244 62.870 63.200 -0.143 0.000 0.831 272 S HN 0.374 nan 8.310 nan 0.000 0.499 273 Y N 3.719 123.871 120.300 -0.247 0.000 2.620 273 Y HA -0.011 4.539 4.550 0.001 0.000 0.330 273 Y C 1.200 176.869 175.900 -0.386 0.000 1.186 273 Y CA 0.912 58.904 58.100 -0.179 0.000 1.467 273 Y CB 0.272 38.758 38.460 0.043 0.000 1.262 273 Y HN 0.782 nan 8.280 nan 0.000 0.550 274 H N 3.189 121.786 119.070 -0.788 0.000 3.580 274 H HA 0.177 4.734 4.556 0.001 0.000 0.245 274 H C 1.581 176.409 175.328 -0.833 0.000 1.015 274 H CA 0.522 56.220 56.048 -0.584 0.000 1.113 274 H CB 0.855 30.456 29.762 -0.267 0.000 1.469 274 H HN 0.907 nan 8.280 nan 0.000 0.554 275 G N 1.676 109.924 108.800 -0.920 0.000 2.157 275 G HA2 -0.271 3.690 3.960 0.000 0.000 0.248 275 G HA3 -0.271 3.690 3.960 0.000 0.000 0.248 275 G C 0.106 174.899 174.900 -0.178 0.000 0.979 275 G CA 0.238 45.036 45.100 -0.504 0.000 0.650 275 G HN 0.264 nan 8.290 nan 0.000 0.529 276 N N 0.409 119.016 118.700 -0.156 0.000 2.354 276 N HA 0.380 5.120 4.740 0.000 0.000 0.246 276 N C 1.985 177.421 175.510 -0.124 0.000 1.285 276 N CA 0.615 53.596 53.050 -0.114 0.000 0.925 276 N CB 0.422 38.845 38.487 -0.107 0.000 1.174 276 N HN 0.382 nan 8.380 nan 0.000 0.478 277 T N -1.999 112.477 114.554 -0.130 0.000 2.869 277 T HA -0.217 4.133 4.350 0.000 0.000 0.270 277 T C 1.090 175.642 174.700 -0.247 0.000 1.082 277 T CA 1.300 63.297 62.100 -0.171 0.000 1.123 277 T CB -0.398 68.376 68.868 -0.157 0.000 0.856 277 T HN 0.642 nan 8.240 nan 0.000 0.499 278 N N 1.316 119.892 118.700 -0.207 0.000 2.521 278 N HA -0.086 4.654 4.740 0.000 0.000 0.188 278 N C 1.248 176.609 175.510 -0.249 0.000 1.146 278 N CA 0.449 53.357 53.050 -0.237 0.000 0.893 278 N CB -0.273 38.133 38.487 -0.134 0.000 0.975 278 N HN 0.629 nan 8.380 nan 0.000 0.451 279 Q N -0.456 119.222 119.800 -0.204 0.000 2.171 279 Q HA 0.213 4.553 4.340 0.000 0.000 0.218 279 Q C -0.372 175.561 176.000 -0.111 0.000 0.822 279 Q CA -0.145 55.618 55.803 -0.066 0.000 0.987 279 Q CB 0.848 29.583 28.738 -0.006 0.000 1.144 279 Q HN 0.433 nan 8.270 nan 0.000 0.494 280 Q N 0.108 119.703 119.800 -0.343 0.000 2.271 280 Q HA 0.338 4.678 4.340 0.000 0.000 0.258 280 Q C -1.413 174.276 176.000 -0.519 0.000 0.936 280 Q CA -0.218 55.445 55.803 -0.233 0.000 0.909 280 Q CB 1.175 29.819 28.738 -0.157 0.000 1.253 280 Q HN 0.087 nan 8.270 nan 0.000 0.440 281 W N 2.308 123.613 121.300 0.008 0.000 2.844 281 W HA 0.488 5.149 4.660 0.001 0.000 0.340 281 W C -0.805 175.762 176.519 0.080 0.000 1.093 281 W CA -0.639 56.699 57.345 -0.012 0.000 1.212 281 W CB 1.150 30.563 29.460 -0.078 0.000 1.422 281 W HN 0.337 nan 8.180 nan 0.000 0.515 282 I N 4.347 125.055 120.570 0.231 0.000 2.328 282 I HA 0.334 4.504 4.170 0.000 0.000 0.287 282 I C -0.273 175.943 176.117 0.164 0.000 1.012 282 I CA -1.139 60.279 61.300 0.198 0.000 1.195 282 I CB 0.289 38.327 38.000 0.063 0.000 1.350 282 I HN 0.346 nan 8.210 nan 0.000 0.464 283 I N 6.800 127.451 120.570 0.135 0.000 2.336 283 I HA 0.353 4.523 4.170 0.000 0.000 0.292 283 I C 0.076 176.211 176.117 0.029 0.000 0.991 283 I CA -0.394 60.869 61.300 -0.061 0.000 1.227 283 I CB 1.093 38.779 38.000 -0.523 0.000 1.366 283 I HN 0.479 nan 8.210 nan 0.000 0.466 284 N N 5.481 124.198 118.700 0.028 0.000 2.229 284 N HA 0.483 5.223 4.740 0.000 0.000 0.298 284 N C -1.078 174.433 175.510 0.003 0.000 1.114 284 N CA -0.695 52.371 53.050 0.026 0.000 0.776 284 N CB 2.697 41.194 38.487 0.017 0.000 1.501 284 N HN 0.249 nan 8.380 nan 0.000 0.474 285 L N 2.378 123.604 121.223 0.005 0.000 2.380 285 L HA 0.276 4.617 4.340 0.000 0.000 0.273 285 L C 0.951 177.816 176.870 -0.008 0.000 1.138 285 L CA -0.159 54.683 54.840 0.004 0.000 0.832 285 L CB 0.250 42.316 42.059 0.012 0.000 1.124 285 L HN 0.394 nan 8.230 nan 0.000 0.454 286 I N 0.000 120.573 120.570 0.005 0.000 2.984 286 I HA 0.000 4.170 4.170 0.000 0.000 0.288 286 I CA 0.000 61.304 61.300 0.007 0.000 1.566 286 I CB 0.000 38.028 38.000 0.047 0.000 1.214 286 I HN 0.000 nan 8.210 nan 0.000 0.494