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 3jqq_1_A DATA FIRST_RESID 5 DATA SEQUENCE NFINLYTVKN PLKCKIVDKI NLVRPNSPNE VYHLEINHNG LFKYLEGHTC DATA SEQUENCE GIIPYYNXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXQRCARLYS DATA SEQUENCE ISSSNNMENL SVAIKIHKYX XXXXXXXXTN YGYCSGFIKN LKINDDIYLT DATA SEQUENCE GAHGYFNLPN DAIQKNTNFI FIATGTGISP YISFLKKLFA YDKNNLYNRN DATA SEQUENCE SNYTGYITIY YGVYNEDSIL YLNELEYFQK MYPNNINIHY VFSYKQNXXX DATA SEQUENCE TSFYVQDEIY KRKTEFLNLF NNYKCELYIC GKKSIRYKVM DILKSXXXXD DATA SEQUENCE EKKKKRVHVE VY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.338 175.510 -0.287 0.000 1.280 5 N CA 0.000 52.844 53.050 -0.343 0.000 0.885 5 N CB 0.000 38.401 38.487 -0.144 0.000 1.341 6 F N -0.082 119.812 119.950 -0.092 0.000 2.653 6 F HA 0.470 4.997 4.527 0.000 0.000 0.304 6 F C 0.742 176.341 175.800 -0.336 0.000 1.092 6 F CA -0.602 57.275 58.000 -0.204 0.000 1.279 6 F CB 0.546 39.443 39.000 -0.171 0.000 1.044 6 F HN 0.118 nan 8.300 nan 0.000 0.564 7 I N 1.559 122.031 120.570 -0.163 0.000 2.471 7 I HA 0.003 4.173 4.170 0.000 0.000 0.286 7 I C 0.408 176.399 176.117 -0.210 0.000 1.079 7 I CA 0.556 61.703 61.300 -0.255 0.000 1.398 7 I CB 0.153 38.039 38.000 -0.190 0.000 1.403 7 I HN 0.364 nan 8.210 nan 0.000 0.530 8 N N 3.597 122.124 118.700 -0.288 0.000 2.782 8 N HA -0.202 4.539 4.740 0.000 0.000 0.251 8 N C 0.962 176.348 175.510 -0.207 0.000 1.101 8 N CA 0.027 52.960 53.050 -0.194 0.000 0.764 8 N CB -0.943 37.497 38.487 -0.078 0.000 1.122 8 N HN 0.568 nan 8.380 nan 0.000 0.561 9 L N -0.854 120.181 121.223 -0.315 0.000 2.187 9 L HA -0.111 4.229 4.340 0.000 0.000 0.213 9 L C 0.227 176.659 176.870 -0.730 0.000 1.100 9 L CA 1.497 56.032 54.840 -0.508 0.000 0.765 9 L CB -0.233 41.451 42.059 -0.626 0.000 0.904 9 L HN 0.234 nan 8.230 nan 0.000 0.437 10 Y N -1.119 119.106 120.300 -0.126 0.000 2.462 10 Y HA 0.419 4.969 4.550 0.000 0.000 0.346 10 Y C 0.474 176.375 175.900 0.000 0.000 0.976 10 Y CA -1.057 57.023 58.100 -0.034 0.000 1.044 10 Y CB 1.823 40.299 38.460 0.027 0.000 1.230 10 Y HN -0.170 nan 8.280 nan 0.000 0.455 11 T N -3.035 111.620 114.554 0.168 0.000 2.831 11 T HA 0.356 4.706 4.350 0.000 0.000 0.287 11 T C 0.757 175.512 174.700 0.092 0.000 1.070 11 T CA -0.375 61.798 62.100 0.123 0.000 1.010 11 T CB 0.833 69.748 68.868 0.078 0.000 1.264 11 T HN 0.515 nan 8.240 nan 0.000 0.532 12 V N -0.696 119.258 119.914 0.067 0.000 2.913 12 V HA 0.058 4.178 4.120 0.000 0.000 0.260 12 V C 1.836 177.957 176.094 0.045 0.000 1.098 12 V CA 0.940 63.255 62.300 0.025 0.000 1.121 12 V CB -1.210 30.638 31.823 0.043 0.000 0.714 12 V HN 0.802 nan 8.190 nan 0.000 0.487 13 K N 1.958 122.400 120.400 0.069 0.000 2.356 13 K HA 0.139 4.459 4.320 0.000 0.000 0.195 13 K C 0.612 177.274 176.600 0.104 0.000 1.037 13 K CA 0.720 57.062 56.287 0.091 0.000 1.014 13 K CB 0.011 32.554 32.500 0.073 0.000 0.815 13 K HN 0.752 nan 8.250 nan 0.000 0.507 14 N N 1.112 119.873 118.700 0.102 0.000 2.711 14 N HA 0.148 4.888 4.740 0.000 0.000 0.263 14 N C -3.136 172.491 175.510 0.194 0.000 1.667 14 N CA -1.287 51.849 53.050 0.143 0.000 0.785 14 N CB 1.155 39.725 38.487 0.138 0.000 1.231 14 N HN -0.167 nan 8.380 nan 0.000 0.503 15 P HA 0.188 nan 4.420 nan 0.000 0.276 15 P C -0.188 177.127 177.300 0.025 0.000 1.244 15 P CA -0.679 62.451 63.100 0.049 0.000 0.801 15 P CB 1.457 33.048 31.700 -0.182 0.000 1.006 16 L N 1.574 122.676 121.223 -0.202 0.000 2.290 16 L HA 0.300 4.640 4.340 0.000 0.000 0.284 16 L C 0.571 177.289 176.870 -0.253 0.000 1.078 16 L CA -0.227 54.390 54.840 -0.370 0.000 0.815 16 L CB 0.132 41.735 42.059 -0.761 0.000 1.162 16 L HN 0.276 nan 8.230 nan 0.000 0.435 17 K N 5.103 125.356 120.400 -0.246 0.000 2.316 17 K HA 0.360 4.680 4.320 0.000 0.000 0.289 17 K C -1.241 175.152 176.600 -0.345 0.000 1.070 17 K CA -0.416 55.577 56.287 -0.490 0.000 0.928 17 K CB 0.139 32.440 32.500 -0.333 0.000 1.039 17 K HN 0.750 nan 8.250 nan 0.000 0.480 18 C N 3.142 122.216 119.300 -0.377 0.000 2.822 18 C HA 0.548 5.008 4.460 0.000 0.000 0.341 18 C C -0.592 174.275 174.990 -0.204 0.000 1.301 18 C CA -0.973 57.910 59.018 -0.224 0.000 1.706 18 C CB 1.565 29.193 27.740 -0.187 0.000 2.178 18 C HN 0.773 nan 8.230 nan 0.000 0.481 19 K N 0.910 121.225 120.400 -0.142 0.000 2.378 19 K HA 0.560 4.880 4.320 0.000 0.000 0.252 19 K C -0.967 175.565 176.600 -0.114 0.000 0.931 19 K CA -0.431 55.783 56.287 -0.121 0.000 0.794 19 K CB 1.024 33.466 32.500 -0.098 0.000 1.181 19 K HN 0.430 nan 8.250 nan 0.000 0.425 20 I N 4.424 124.922 120.570 -0.120 0.000 2.505 20 I HA -0.051 4.119 4.170 0.000 0.000 0.287 20 I C 1.181 177.238 176.117 -0.100 0.000 1.104 20 I CA 0.473 61.696 61.300 -0.127 0.000 1.387 20 I CB 0.748 38.655 38.000 -0.155 0.000 1.404 20 I HN 0.539 nan 8.210 nan 0.000 0.528 21 V N 5.128 124.991 119.914 -0.085 0.000 2.575 21 V HA 0.056 4.176 4.120 0.000 0.000 0.242 21 V C 0.591 176.656 176.094 -0.049 0.000 1.045 21 V CA 1.185 63.450 62.300 -0.059 0.000 1.065 21 V CB -0.108 31.690 31.823 -0.041 0.000 0.717 21 V HN 0.749 nan 8.190 nan 0.000 0.467 22 D N -0.948 119.422 120.400 -0.049 0.000 2.596 22 D HA 0.419 5.059 4.640 0.000 0.000 0.234 22 D C -1.051 175.219 176.300 -0.049 0.000 1.181 22 D CA -0.584 53.400 54.000 -0.026 0.000 0.856 22 D CB 2.253 43.076 40.800 0.039 0.000 1.498 22 D HN 0.059 nan 8.370 nan 0.000 0.446 23 K N 2.628 123.006 120.400 -0.036 0.000 2.668 23 K HA 0.498 4.818 4.320 0.000 0.000 0.246 23 K C -1.524 175.099 176.600 0.039 0.000 0.976 23 K CA -0.469 55.785 56.287 -0.054 0.000 0.902 23 K CB 0.652 33.039 32.500 -0.188 0.000 1.172 23 K HN 0.417 nan 8.250 nan 0.000 0.452 24 I N 2.927 123.592 120.570 0.159 0.000 2.465 24 I HA 0.196 4.366 4.170 0.000 0.000 0.291 24 I C -0.250 176.001 176.117 0.223 0.000 1.014 24 I CA -1.139 60.262 61.300 0.168 0.000 1.093 24 I CB 1.798 39.874 38.000 0.128 0.000 1.267 24 I HN 0.561 nan 8.210 nan 0.000 0.431 25 N N 6.273 125.078 118.700 0.174 0.000 2.438 25 N HA 0.075 4.815 4.740 0.000 0.000 0.267 25 N C 0.456 175.909 175.510 -0.095 0.000 1.222 25 N CA 0.482 53.525 53.050 -0.011 0.000 0.930 25 N CB 0.866 39.345 38.487 -0.013 0.000 1.083 25 N HN 0.663 nan 8.380 nan 0.000 0.476 26 L N 2.905 124.023 121.223 -0.175 0.000 2.341 26 L HA 0.043 4.383 4.340 0.000 0.000 0.214 26 L C 0.600 177.372 176.870 -0.163 0.000 1.115 26 L CA 0.263 54.987 54.840 -0.193 0.000 0.820 26 L CB 0.077 41.981 42.059 -0.258 0.000 0.944 26 L HN 0.460 nan 8.230 nan 0.000 0.452 27 V N -2.669 117.150 119.914 -0.159 0.000 2.966 27 V HA 0.460 4.580 4.120 0.000 0.000 0.317 27 V C -0.010 176.025 176.094 -0.098 0.000 1.070 27 V CA -1.020 61.210 62.300 -0.117 0.000 1.008 27 V CB 1.631 33.383 31.823 -0.118 0.000 1.070 27 V HN 0.094 nan 8.190 nan 0.000 0.457 28 R N 1.736 122.187 120.500 -0.081 0.000 2.782 28 R HA 0.523 4.864 4.340 0.000 0.000 0.258 28 R C -1.848 174.408 176.300 -0.073 0.000 1.055 28 R CA -1.747 54.309 56.100 -0.072 0.000 1.065 28 R CB 1.308 31.568 30.300 -0.068 0.000 1.172 28 R HN 0.563 nan 8.270 nan 0.000 0.510 29 P HA -0.114 nan 4.420 nan 0.000 0.225 29 P C -0.149 177.112 177.300 -0.065 0.000 1.148 29 P CA 1.330 64.394 63.100 -0.060 0.000 0.779 29 P CB 0.115 31.785 31.700 -0.050 0.000 0.780 30 N N -0.663 117.992 118.700 -0.075 0.000 2.461 30 N HA 0.005 4.745 4.740 0.000 0.000 0.188 30 N C 0.508 175.982 175.510 -0.061 0.000 1.134 30 N CA -0.194 52.809 53.050 -0.079 0.000 0.878 30 N CB 0.058 38.478 38.487 -0.113 0.000 0.972 30 N HN 0.042 nan 8.380 nan 0.000 0.456 31 S N 1.302 116.964 115.700 -0.064 0.000 2.545 31 S HA 0.185 4.655 4.470 0.000 0.000 0.275 31 S C -1.620 172.917 174.600 -0.104 0.000 1.299 31 S CA -1.501 56.664 58.200 -0.058 0.000 1.048 31 S CB 0.889 64.051 63.200 -0.063 0.000 0.938 31 S HN 0.119 nan 8.310 nan 0.000 0.496 32 P HA 0.169 nan 4.420 nan 0.000 0.255 32 P C -0.548 176.656 177.300 -0.161 0.000 1.248 32 P CA 0.008 62.984 63.100 -0.207 0.000 0.807 32 P CB 0.026 31.497 31.700 -0.381 0.000 1.150 33 N N 0.926 119.546 118.700 -0.134 0.000 2.489 33 N HA 0.207 4.947 4.740 0.000 0.000 0.284 33 N C -0.382 175.049 175.510 -0.132 0.000 1.158 33 N CA -0.246 52.733 53.050 -0.119 0.000 0.965 33 N CB 1.460 39.891 38.487 -0.094 0.000 1.195 33 N HN 0.068 nan 8.380 nan 0.000 0.506 34 E N 0.904 121.018 120.200 -0.143 0.000 2.182 34 E HA 0.438 4.788 4.350 0.000 0.000 0.258 34 E C -1.697 174.718 176.600 -0.307 0.000 0.879 34 E CA -0.568 55.696 56.400 -0.228 0.000 0.754 34 E CB 0.788 30.412 29.700 -0.126 0.000 1.162 34 E HN 0.195 nan 8.360 nan 0.000 0.419 35 V N 5.089 124.731 119.914 -0.453 0.000 2.577 35 V HA 0.371 4.491 4.120 0.000 0.000 0.303 35 V C -1.185 174.586 176.094 -0.538 0.000 1.042 35 V CA -0.819 61.263 62.300 -0.363 0.000 0.872 35 V CB 1.163 32.879 31.823 -0.178 0.000 0.998 35 V HN 0.595 nan 8.190 nan 0.000 0.423 36 Y N 2.191 122.452 120.300 -0.065 0.000 2.360 36 Y HA 0.557 5.107 4.550 0.000 0.000 0.337 36 Y C 0.225 176.093 175.900 -0.052 0.000 1.039 36 Y CA -0.568 57.490 58.100 -0.070 0.000 1.109 36 Y CB 1.481 39.877 38.460 -0.108 0.000 1.201 36 Y HN 0.797 nan 8.280 nan 0.000 0.458 37 H N 3.577 122.666 119.070 0.032 0.000 2.562 37 H HA 0.515 5.071 4.556 0.000 0.000 0.314 37 H C -1.450 173.888 175.328 0.018 0.000 1.079 37 H CA -0.366 55.687 56.048 0.009 0.000 1.349 37 H CB 0.520 30.269 29.762 -0.021 0.000 1.432 37 H HN 0.611 nan 8.280 nan 0.000 0.479 38 L N 4.977 125.913 121.223 -0.477 0.000 2.313 38 L HA 0.305 4.645 4.340 0.000 0.000 0.283 38 L C -0.003 176.563 176.870 -0.507 0.000 1.013 38 L CA -0.652 53.954 54.840 -0.390 0.000 0.816 38 L CB 1.686 43.574 42.059 -0.286 0.000 1.236 38 L HN 0.703 nan 8.230 nan 0.000 0.419 39 E N 4.306 124.329 120.200 -0.294 0.000 2.167 39 E HA 0.452 4.802 4.350 0.000 0.000 0.284 39 E C -1.110 175.417 176.600 -0.122 0.000 1.016 39 E CA -0.465 55.843 56.400 -0.153 0.000 0.817 39 E CB 1.030 30.729 29.700 -0.003 0.000 1.080 39 E HN 0.464 nan 8.360 nan 0.000 0.397 40 I N 4.322 124.829 120.570 -0.105 0.000 2.389 40 I HA 0.193 4.363 4.170 0.000 0.000 0.288 40 I C -0.074 176.030 176.117 -0.022 0.000 0.999 40 I CA -0.968 60.277 61.300 -0.093 0.000 1.129 40 I CB 1.477 39.390 38.000 -0.146 0.000 1.288 40 I HN 0.435 nan 8.210 nan 0.000 0.444 41 N N 5.256 123.921 118.700 -0.060 0.000 2.422 41 N HA 0.091 4.831 4.740 0.000 0.000 0.264 41 N C 0.083 175.549 175.510 -0.073 0.000 1.063 41 N CA -0.096 52.898 53.050 -0.094 0.000 0.959 41 N CB 0.501 38.929 38.487 -0.100 0.000 1.087 41 N HN 0.622 nan 8.380 nan 0.000 0.483 42 H N 1.209 120.242 119.070 -0.060 0.000 2.581 42 H HA 0.422 4.978 4.556 0.000 0.000 0.275 42 H C -0.171 175.145 175.328 -0.020 0.000 1.126 42 H CA -0.566 55.447 56.048 -0.058 0.000 1.097 42 H CB -0.217 29.531 29.762 -0.023 0.000 1.626 42 H HN 0.428 nan 8.280 nan 0.000 0.565 43 N N 0.884 119.454 118.700 -0.218 0.000 2.714 43 N HA -0.192 4.548 4.740 0.000 0.000 0.250 43 N C 1.300 176.751 175.510 -0.099 0.000 1.117 43 N CA 1.331 54.302 53.050 -0.131 0.000 0.719 43 N CB -1.484 36.976 38.487 -0.046 0.000 1.081 43 N HN 0.958 nan 8.380 nan 0.000 0.557 44 G N -0.897 107.759 108.800 -0.241 0.000 2.168 44 G HA2 -0.346 3.615 3.960 0.000 0.000 0.263 44 G HA3 -0.346 3.615 3.960 0.000 0.000 0.263 44 G C 0.874 175.905 174.900 0.217 0.000 0.977 44 G CA 0.716 45.807 45.100 -0.015 0.000 0.659 44 G HN 0.462 nan 8.290 nan 0.000 0.533 45 L N -1.395 120.028 121.223 0.334 0.000 2.354 45 L HA 0.408 4.749 4.340 0.000 0.000 0.212 45 L C 1.373 178.425 176.870 0.304 0.000 1.091 45 L CA -0.227 54.772 54.840 0.265 0.000 0.828 45 L CB 0.096 42.274 42.059 0.198 0.000 0.973 45 L HN 0.232 nan 8.230 nan 0.000 0.461 46 F N 2.670 122.726 119.950 0.178 0.000 2.471 46 F HA 0.147 4.674 4.527 0.000 0.000 0.365 46 F C 0.520 176.275 175.800 -0.075 0.000 1.095 46 F CA -0.291 57.664 58.000 -0.074 0.000 1.174 46 F CB 0.244 38.975 39.000 -0.447 0.000 1.105 46 F HN -0.198 nan 8.300 nan 0.000 0.535 47 K N 7.372 127.528 120.400 -0.407 0.000 2.159 47 K HA 0.352 4.672 4.320 0.000 0.000 0.266 47 K C -1.240 175.126 176.600 -0.390 0.000 0.975 47 K CA -0.505 55.431 56.287 -0.584 0.000 0.865 47 K CB 1.849 33.789 32.500 -0.933 0.000 1.087 47 K HN 0.742 nan 8.250 nan 0.000 0.446 48 Y N -0.878 119.221 120.300 -0.335 0.000 2.641 48 Y HA 0.535 5.086 4.550 0.000 0.000 0.333 48 Y C -1.660 174.469 175.900 0.381 0.000 1.174 48 Y CA -1.317 56.891 58.100 0.181 0.000 1.057 48 Y CB 0.917 39.519 38.460 0.237 0.000 1.322 48 Y HN 0.330 nan 8.280 nan 0.000 0.457 49 L N 2.042 123.707 121.223 0.737 0.000 2.330 49 L HA 0.523 4.863 4.340 0.000 0.000 0.271 49 L C -0.483 176.556 176.870 0.282 0.000 1.013 49 L CA -1.301 53.707 54.840 0.281 0.000 0.816 49 L CB 1.640 43.741 42.059 0.069 0.000 1.287 49 L HN 0.642 nan 8.230 nan 0.000 0.435 50 E N 1.129 121.452 120.200 0.206 0.000 2.558 50 E HA 0.278 4.628 4.350 0.000 0.000 0.255 50 E C 0.820 177.556 176.600 0.228 0.000 0.968 50 E CA 1.382 57.922 56.400 0.234 0.000 0.939 50 E CB 0.262 30.116 29.700 0.256 0.000 0.921 50 E HN 0.759 nan 8.360 nan 0.000 0.477 51 G N 2.677 111.505 108.800 0.047 0.000 2.284 51 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 51 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 51 G C 0.026 175.021 174.900 0.159 0.000 1.009 51 G CA -0.096 45.035 45.100 0.052 0.000 0.625 51 G HN 0.696 nan 8.290 nan 0.000 0.501 52 H N 2.147 121.330 119.070 0.190 0.000 2.852 52 H HA 0.430 4.986 4.556 0.000 0.000 0.362 52 H C 1.204 176.579 175.328 0.079 0.000 1.122 52 H CA 0.955 57.096 56.048 0.155 0.000 1.419 52 H CB 0.732 30.620 29.762 0.210 0.000 1.401 52 H HN 0.433 nan 8.280 nan 0.000 0.609 53 T N 0.107 114.803 114.554 0.237 0.000 2.943 53 T HA 0.501 4.851 4.350 0.000 0.000 0.284 53 T C 0.153 174.975 174.700 0.203 0.000 1.015 53 T CA -1.041 61.132 62.100 0.123 0.000 1.042 53 T CB 0.833 69.726 68.868 0.042 0.000 1.055 53 T HN 0.758 nan 8.240 nan 0.000 0.500 54 C N -0.144 119.238 119.300 0.136 0.000 2.562 54 C HA 0.995 5.455 4.460 0.000 0.000 0.332 54 C C 0.699 175.792 174.990 0.172 0.000 1.201 54 C CA -0.675 58.465 59.018 0.204 0.000 1.803 54 C CB 0.598 28.248 27.740 -0.150 0.000 2.328 54 C HN 1.249 nan 8.230 nan 0.000 0.500 55 G N 0.987 109.925 108.800 0.231 0.000 2.371 55 G HA2 0.676 4.637 3.960 0.000 0.000 0.326 55 G HA3 0.676 4.637 3.960 0.000 0.000 0.326 55 G C -1.068 173.891 174.900 0.098 0.000 1.127 55 G CA -0.649 44.508 45.100 0.096 0.000 0.885 55 G HN 0.889 nan 8.290 nan 0.000 0.477 56 I N 1.650 122.300 120.570 0.134 0.000 2.433 56 I HA 0.324 4.494 4.170 0.000 0.000 0.292 56 I C -0.416 175.742 176.117 0.068 0.000 1.001 56 I CA -0.671 60.699 61.300 0.115 0.000 1.119 56 I CB 2.239 40.348 38.000 0.182 0.000 1.289 56 I HN 0.232 nan 8.210 nan 0.000 0.438 57 I N 8.221 128.792 120.570 0.003 0.000 2.306 57 I HA 0.276 4.446 4.170 0.000 0.000 0.288 57 I C -2.267 173.720 176.117 -0.216 0.000 1.036 57 I CA -1.852 59.428 61.300 -0.035 0.000 1.221 57 I CB 0.728 38.697 38.000 -0.051 0.000 1.385 57 I HN 0.192 nan 8.210 nan 0.000 0.472 58 P HA 0.030 nan 4.420 nan 0.000 0.268 58 P C -0.653 176.129 177.300 -0.864 0.000 1.204 58 P CA 0.239 62.617 63.100 -1.204 0.000 0.768 58 P CB 0.078 31.195 31.700 -0.972 0.000 0.842 59 Y N -0.885 118.696 120.300 -1.199 0.000 4.324 59 Y HA -0.287 4.263 4.550 0.000 0.000 0.224 59 Y C 0.435 176.208 175.900 -0.212 0.000 1.113 59 Y CA 0.084 57.930 58.100 -0.424 0.000 1.887 59 Y CB -2.991 35.325 38.460 -0.240 0.000 1.602 59 Y HN 0.358 nan 8.280 nan 0.000 0.654 60 Y N 3.197 123.342 120.300 -0.258 0.000 2.620 60 Y HA 0.154 4.704 4.550 0.000 0.000 0.330 60 Y C 1.095 176.765 175.900 -0.383 0.000 1.186 60 Y CA 0.063 57.964 58.100 -0.331 0.000 1.467 60 Y CB 0.146 38.296 38.460 -0.516 0.000 1.262 60 Y HN 0.455 nan 8.280 nan 0.000 0.550 98 R N 0.311 120.875 120.500 0.105 0.000 3.205 98 R HA -0.166 4.174 4.340 0.000 0.000 0.249 98 R C -1.351 175.002 176.300 0.087 0.000 0.937 98 R CA 0.744 56.922 56.100 0.131 0.000 0.641 98 R CB -2.289 28.079 30.300 0.113 0.000 1.114 98 R HN 0.257 nan 8.270 nan 0.000 0.451 99 C N 0.567 119.932 119.300 0.108 0.000 2.369 99 C HA 0.780 5.240 4.460 0.000 0.000 0.322 99 C C 0.833 175.877 174.990 0.090 0.000 1.258 99 C CA -0.682 58.375 59.018 0.065 0.000 1.487 99 C CB 1.485 29.230 27.740 0.008 0.000 2.165 99 C HN 0.663 nan 8.230 nan 0.000 0.483 100 A N 4.127 126.965 122.820 0.030 0.000 2.306 100 A HA 0.915 5.235 4.320 0.000 0.000 0.330 100 A C -0.376 177.187 177.584 -0.035 0.000 1.146 100 A CA -0.487 51.557 52.037 0.011 0.000 0.827 100 A CB 0.733 19.723 19.000 -0.016 0.000 1.178 100 A HN 0.824 nan 8.150 nan 0.000 0.490 101 R N 1.086 121.562 120.500 -0.039 0.000 2.637 101 R HA 0.505 4.845 4.340 0.000 0.000 0.291 101 R C -1.179 174.858 176.300 -0.438 0.000 0.963 101 R CA -0.612 55.357 56.100 -0.217 0.000 0.901 101 R CB 1.257 31.478 30.300 -0.131 0.000 1.160 101 R HN 0.688 nan 8.270 nan 0.000 0.457 102 L N 2.932 123.783 121.223 -0.620 0.000 2.350 102 L HA 0.429 4.769 4.340 0.000 0.000 0.275 102 L C -0.676 175.623 176.870 -0.951 0.000 1.099 102 L CA -0.323 54.171 54.840 -0.577 0.000 0.808 102 L CB 0.348 42.149 42.059 -0.430 0.000 1.149 102 L HN 0.457 nan 8.230 nan 0.000 0.442 103 Y N 0.242 120.455 120.300 -0.146 0.000 2.433 103 Y HA 0.225 4.776 4.550 0.000 0.000 0.337 103 Y C 0.112 175.931 175.900 -0.135 0.000 1.026 103 Y CA -0.780 57.231 58.100 -0.148 0.000 1.037 103 Y CB 2.135 40.530 38.460 -0.108 0.000 1.245 103 Y HN 0.438 nan 8.280 nan 0.000 0.443 104 S N 3.639 119.336 115.700 -0.005 0.000 2.531 104 S HA 0.334 4.804 4.470 0.000 0.000 0.279 104 S C -0.016 174.547 174.600 -0.060 0.000 1.305 104 S CA -0.412 57.758 58.200 -0.050 0.000 1.058 104 S CB 0.035 63.184 63.200 -0.084 0.000 0.899 104 S HN 0.400 nan 8.310 nan 0.000 0.493 105 I N 3.146 123.650 120.570 -0.109 0.000 2.471 105 I HA 0.060 4.230 4.170 0.000 0.000 0.286 105 I C 1.182 177.197 176.117 -0.170 0.000 1.079 105 I CA -0.054 61.132 61.300 -0.190 0.000 1.398 105 I CB 1.112 38.891 38.000 -0.367 0.000 1.403 105 I HN 0.730 nan 8.210 nan 0.000 0.530 106 S N 2.548 118.159 115.700 -0.149 0.000 2.572 106 S HA 0.168 4.639 4.470 0.000 0.000 0.228 106 S C 0.407 174.905 174.600 -0.169 0.000 0.963 106 S CA -0.489 57.582 58.200 -0.215 0.000 0.939 106 S CB -0.173 62.885 63.200 -0.238 0.000 0.804 106 S HN 0.648 nan 8.310 nan 0.000 0.480 107 S N 1.303 116.974 115.700 -0.048 0.000 2.607 107 S HA 0.779 5.249 4.470 0.000 0.000 0.303 107 S C -0.156 174.561 174.600 0.195 0.000 1.086 107 S CA -0.587 57.657 58.200 0.074 0.000 0.995 107 S CB 1.532 64.814 63.200 0.136 0.000 1.084 107 S HN 0.447 nan 8.310 nan 0.000 0.507 108 S N 0.361 116.176 115.700 0.192 0.000 2.646 108 S HA 0.349 4.819 4.470 0.000 0.000 0.276 108 S C 0.772 175.465 174.600 0.154 0.000 1.222 108 S CA -0.785 57.524 58.200 0.181 0.000 1.014 108 S CB 0.350 63.623 63.200 0.122 0.000 0.991 108 S HN 0.841 nan 8.310 nan 0.000 0.533 109 N N 1.780 120.462 118.700 -0.030 0.000 2.192 109 N HA -0.214 4.526 4.740 0.000 0.000 0.188 109 N C 1.549 177.004 175.510 -0.092 0.000 1.013 109 N CA 1.461 54.347 53.050 -0.273 0.000 0.863 109 N CB -0.268 38.070 38.487 -0.247 0.000 0.990 109 N HN 0.791 nan 8.380 nan 0.000 0.430 110 N N 0.393 119.094 118.700 0.001 0.000 2.457 110 N HA -0.100 4.641 4.740 0.000 0.000 0.180 110 N C 0.185 175.730 175.510 0.059 0.000 1.050 110 N CA 0.395 53.461 53.050 0.027 0.000 0.906 110 N CB -0.112 38.400 38.487 0.042 0.000 0.968 110 N HN 0.253 nan 8.380 nan 0.000 0.445 111 M N 1.043 120.703 119.600 0.101 0.000 2.238 111 M HA 0.059 4.539 4.480 0.000 0.000 0.347 111 M C 1.629 178.002 176.300 0.120 0.000 1.173 111 M CA -0.048 55.324 55.300 0.120 0.000 1.147 111 M CB 1.481 34.178 32.600 0.162 0.000 1.547 111 M HN 0.098 nan 8.290 nan 0.000 0.455 112 E N 2.145 122.387 120.200 0.070 0.000 2.031 112 E HA -0.149 4.201 4.350 0.000 0.000 0.193 112 E C 0.118 176.716 176.600 -0.003 0.000 0.994 112 E CA 1.128 57.536 56.400 0.014 0.000 0.800 112 E CB 0.389 30.080 29.700 -0.014 0.000 0.752 112 E HN 0.593 nan 8.360 nan 0.000 0.447 113 N N 0.201 118.930 118.700 0.048 0.000 2.482 113 N HA 0.280 5.020 4.740 0.000 0.000 0.279 113 N C -0.460 175.173 175.510 0.205 0.000 1.182 113 N CA -0.387 52.707 53.050 0.074 0.000 0.969 113 N CB 1.425 39.929 38.487 0.029 0.000 1.201 113 N HN 0.072 nan 8.380 nan 0.000 0.523 114 L N -1.619 119.731 121.223 0.213 0.000 2.313 114 L HA 0.873 5.213 4.340 0.000 0.000 0.268 114 L C 0.056 176.898 176.870 -0.047 0.000 1.010 114 L CA -0.713 54.177 54.840 0.084 0.000 0.814 114 L CB 1.527 43.530 42.059 -0.093 0.000 1.304 114 L HN 0.576 nan 8.230 nan 0.000 0.441 115 S N -0.166 115.474 115.700 -0.099 0.000 2.588 115 S HA 0.948 5.418 4.470 0.000 0.000 0.275 115 S C -0.964 173.544 174.600 -0.154 0.000 1.130 115 S CA -0.668 57.434 58.200 -0.164 0.000 0.855 115 S CB 1.730 64.909 63.200 -0.034 0.000 1.116 115 S HN 0.740 nan 8.310 nan 0.000 0.472 116 V N 0.192 119.998 119.914 -0.180 0.000 3.114 116 V HA 0.889 5.009 4.120 0.000 0.000 0.308 116 V C -0.732 175.363 176.094 0.003 0.000 1.168 116 V CA -0.548 61.705 62.300 -0.078 0.000 1.015 116 V CB 2.270 34.008 31.823 -0.141 0.000 1.050 116 V HN 1.395 nan 8.190 nan 0.000 0.433 117 A N 3.925 126.809 122.820 0.107 0.000 2.304 117 A HA 0.887 5.207 4.320 0.000 0.000 0.314 117 A C -0.972 176.645 177.584 0.056 0.000 1.187 117 A CA -0.361 51.745 52.037 0.115 0.000 0.810 117 A CB 0.536 19.669 19.000 0.222 0.000 1.183 117 A HN 0.686 nan 8.150 nan 0.000 0.487 118 I N 2.622 123.184 120.570 -0.013 0.000 2.411 118 I HA 0.262 4.432 4.170 0.000 0.000 0.284 118 I C 0.187 176.332 176.117 0.047 0.000 1.012 118 I CA -0.548 60.737 61.300 -0.025 0.000 1.119 118 I CB 1.757 39.606 38.000 -0.252 0.000 1.261 118 I HN 0.719 nan 8.210 nan 0.000 0.448 119 K N 6.711 127.179 120.400 0.113 0.000 2.368 119 K HA 0.275 4.595 4.320 0.000 0.000 0.282 119 K C -0.430 176.232 176.600 0.104 0.000 1.035 119 K CA -0.373 55.940 56.287 0.042 0.000 0.973 119 K CB 0.708 33.206 32.500 -0.002 0.000 0.957 119 K HN 0.447 nan 8.250 nan 0.000 0.474 120 I N 6.092 126.693 120.570 0.052 0.000 2.301 120 I HA 0.082 4.252 4.170 0.000 0.000 0.292 120 I C 0.418 176.635 176.117 0.166 0.000 1.046 120 I CA -0.224 61.181 61.300 0.175 0.000 1.282 120 I CB 0.266 38.377 38.000 0.186 0.000 1.409 120 I HN 0.604 nan 8.210 nan 0.000 0.484 121 H N 6.173 125.385 119.070 0.237 0.000 2.610 121 H HA 0.369 4.925 4.556 0.000 0.000 0.336 121 H C -0.201 175.277 175.328 0.251 0.000 1.087 121 H CA -0.143 56.040 56.048 0.224 0.000 1.405 121 H CB 1.790 31.684 29.762 0.221 0.000 1.460 121 H HN 0.413 nan 8.280 nan 0.000 0.538 122 K N 2.654 123.190 120.400 0.226 0.000 2.464 122 K HA 0.293 4.613 4.320 0.000 0.000 0.253 122 K C -1.337 175.323 176.600 0.100 0.000 0.933 122 K CA -0.663 55.629 56.287 0.008 0.000 0.801 122 K CB 2.208 34.632 32.500 -0.126 0.000 1.271 122 K HN 0.540 nan 8.250 nan 0.000 0.430 134 N N 1.518 119.804 118.700 -0.690 0.000 2.430 134 N HA 0.744 5.484 4.740 0.000 0.000 0.298 134 N C -1.441 173.546 175.510 -0.871 0.000 1.130 134 N CA -0.607 51.981 53.050 -0.770 0.000 0.894 134 N CB 1.250 39.064 38.487 -1.121 0.000 1.209 134 N HN 0.459 nan 8.380 nan 0.000 0.503 135 Y N -0.734 119.469 120.300 -0.163 0.000 2.587 135 Y HA 0.536 5.086 4.550 0.000 0.000 0.337 135 Y C 1.067 177.146 175.900 0.298 0.000 1.065 135 Y CA -1.012 57.135 58.100 0.078 0.000 1.126 135 Y CB 1.120 39.640 38.460 0.100 0.000 1.279 135 Y HN 0.498 nan 8.280 nan 0.000 0.489 136 G N -0.161 108.950 108.800 0.518 0.000 2.614 136 G HA2 -0.097 3.863 3.960 0.000 0.000 0.239 136 G HA3 -0.097 3.863 3.960 0.000 0.000 0.239 136 G C 0.223 175.373 174.900 0.416 0.000 1.240 136 G CA 0.001 45.357 45.100 0.427 0.000 0.842 136 G HN 0.803 nan 8.290 nan 0.000 0.584 137 Y N 0.558 121.006 120.300 0.246 0.000 2.049 137 Y HA -0.231 4.319 4.550 0.000 0.000 0.277 137 Y C 2.808 178.876 175.900 0.279 0.000 1.143 137 Y CA 2.061 60.315 58.100 0.257 0.000 1.115 137 Y CB -0.701 37.868 38.460 0.181 0.000 0.975 137 Y HN 0.462 nan 8.280 nan 0.000 0.487 138 C N -0.465 118.953 119.300 0.197 0.000 2.446 138 C HA -0.124 4.336 4.460 0.000 0.000 0.277 138 C C 2.965 178.047 174.990 0.152 0.000 1.275 138 C CA 1.617 60.708 59.018 0.121 0.000 1.727 138 C CB -1.521 26.378 27.740 0.264 0.000 2.010 138 C HN 0.732 nan 8.230 nan 0.000 0.486 139 S N 0.452 116.285 115.700 0.221 0.000 2.368 139 S HA -0.153 4.317 4.470 0.000 0.000 0.226 139 S C 1.985 176.624 174.600 0.066 0.000 1.044 139 S CA 1.869 60.195 58.200 0.210 0.000 1.062 139 S CB -0.990 62.434 63.200 0.372 0.000 0.931 139 S HN 0.835 nan 8.310 nan 0.000 0.440 140 G N 0.558 109.430 108.800 0.121 0.000 2.442 140 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 140 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 140 G C 1.244 176.120 174.900 -0.040 0.000 1.141 140 G CA 0.900 45.993 45.100 -0.011 0.000 0.763 140 G HN 0.490 nan 8.290 nan 0.000 0.554 141 F N 1.591 121.413 119.950 -0.214 0.000 2.075 141 F HA -0.059 4.468 4.527 0.000 0.000 0.297 141 F C 2.379 177.966 175.800 -0.354 0.000 1.113 141 F CA 0.959 58.662 58.000 -0.496 0.000 1.218 141 F CB -0.139 38.295 39.000 -0.943 0.000 0.984 141 F HN 0.022 nan 8.300 nan 0.000 0.472 142 I N 0.543 120.837 120.570 -0.461 0.000 2.361 142 I HA -0.231 3.939 4.170 0.000 0.000 0.251 142 I C 2.390 178.223 176.117 -0.473 0.000 1.133 142 I CA 1.149 62.133 61.300 -0.526 0.000 1.413 142 I CB -1.364 36.471 38.000 -0.275 0.000 1.073 142 I HN 0.195 nan 8.210 nan 0.000 0.424 143 K N 1.456 121.632 120.400 -0.372 0.000 2.057 143 K HA -0.126 4.194 4.320 0.000 0.000 0.207 143 K C 1.329 177.694 176.600 -0.392 0.000 1.049 143 K CA 1.357 57.415 56.287 -0.382 0.000 0.931 143 K CB -0.242 31.988 32.500 -0.450 0.000 0.714 143 K HN 0.460 nan 8.250 nan 0.000 0.440 144 N N 0.041 118.530 118.700 -0.351 0.000 2.336 144 N HA 0.091 4.831 4.740 0.000 0.000 0.189 144 N C -0.050 175.273 175.510 -0.312 0.000 1.113 144 N CA -0.340 52.550 53.050 -0.267 0.000 0.858 144 N CB 0.414 38.814 38.487 -0.145 0.000 0.970 144 N HN 0.013 nan 8.380 nan 0.000 0.471 145 L N 1.345 122.291 121.223 -0.462 0.000 2.506 145 L HA 0.039 4.379 4.340 0.000 0.000 0.281 145 L C 0.318 176.997 176.870 -0.320 0.000 1.228 145 L CA 0.719 55.279 54.840 -0.468 0.000 0.850 145 L CB 0.498 42.209 42.059 -0.581 0.000 1.110 145 L HN 0.080 nan 8.230 nan 0.000 0.496 146 K N 2.350 122.604 120.400 -0.243 0.000 2.328 146 K HA 0.457 4.777 4.320 0.000 0.000 0.246 146 K C -0.935 175.568 176.600 -0.162 0.000 0.955 146 K CA -1.018 55.160 56.287 -0.182 0.000 0.817 146 K CB 1.968 34.391 32.500 -0.128 0.000 1.208 146 K HN 0.218 nan 8.250 nan 0.000 0.432 147 I N 3.064 123.552 120.570 -0.136 0.000 2.821 147 I HA -0.151 4.019 4.170 0.000 0.000 0.294 147 I C 0.939 177.002 176.117 -0.091 0.000 1.210 147 I CA 1.039 62.273 61.300 -0.110 0.000 1.430 147 I CB -0.408 37.540 38.000 -0.087 0.000 1.356 147 I HN 0.775 nan 8.210 nan 0.000 0.563 148 N N 1.980 120.627 118.700 -0.088 0.000 2.979 148 N HA -0.184 4.556 4.740 0.000 0.000 0.234 148 N C -0.475 174.994 175.510 -0.069 0.000 0.938 148 N CA 0.904 53.910 53.050 -0.072 0.000 0.961 148 N CB -1.065 37.389 38.487 -0.056 0.000 1.089 148 N HN 0.696 nan 8.380 nan 0.000 0.576 149 D N 0.994 121.343 120.400 -0.085 0.000 2.362 149 D HA 0.142 4.782 4.640 0.000 0.000 0.242 149 D C -0.007 176.258 176.300 -0.059 0.000 1.132 149 D CA 0.161 54.122 54.000 -0.065 0.000 0.907 149 D CB 0.349 41.092 40.800 -0.094 0.000 1.195 149 D HN 0.130 nan 8.370 nan 0.000 0.429 150 D N 0.625 121.019 120.400 -0.011 0.000 2.372 150 D HA 0.350 4.991 4.640 0.000 0.000 0.243 150 D C -0.002 176.301 176.300 0.004 0.000 1.121 150 D CA 0.131 54.103 54.000 -0.047 0.000 0.898 150 D CB 1.064 41.876 40.800 0.021 0.000 1.202 150 D HN 0.237 nan 8.370 nan 0.000 0.428 151 I N 1.342 121.824 120.570 -0.145 0.000 2.644 151 I HA 0.203 4.374 4.170 0.000 0.000 0.291 151 I C -1.723 174.269 176.117 -0.208 0.000 1.180 151 I CA -0.798 60.499 61.300 -0.005 0.000 1.040 151 I CB 1.278 39.265 38.000 -0.022 0.000 1.255 151 I HN 0.162 nan 8.210 nan 0.000 0.422 152 Y N 6.987 127.269 120.300 -0.030 0.000 2.331 152 Y HA 0.578 5.128 4.550 0.000 0.000 0.338 152 Y C -0.388 175.417 175.900 -0.158 0.000 0.976 152 Y CA -0.538 57.483 58.100 -0.132 0.000 1.137 152 Y CB 1.422 39.735 38.460 -0.244 0.000 1.172 152 Y HN 0.269 nan 8.280 nan 0.000 0.478 153 L N 3.065 124.242 121.223 -0.076 0.000 2.334 153 L HA 0.705 5.045 4.340 0.000 0.000 0.272 153 L C 0.079 177.011 176.870 0.102 0.000 1.020 153 L CA -1.029 53.766 54.840 -0.075 0.000 0.812 153 L CB 2.077 43.911 42.059 -0.373 0.000 1.264 153 L HN 0.597 nan 8.230 nan 0.000 0.439 154 T N -1.591 113.110 114.554 0.245 0.000 2.855 154 T HA 0.545 4.895 4.350 0.000 0.000 0.281 154 T C 0.402 175.365 174.700 0.438 0.000 1.007 154 T CA -0.641 61.675 62.100 0.361 0.000 1.009 154 T CB 1.614 70.686 68.868 0.341 0.000 0.983 154 T HN 0.743 nan 8.240 nan 0.000 0.455 155 G N 1.427 110.371 108.800 0.240 0.000 2.583 155 G HA2 0.388 4.348 3.960 0.000 0.000 0.230 155 G HA3 0.388 4.348 3.960 0.000 0.000 0.230 155 G C 0.618 175.194 174.900 -0.540 0.000 1.249 155 G CA -0.347 44.649 45.100 -0.173 0.000 0.857 155 G HN 1.422 nan 8.290 nan 0.000 0.569 156 A N 1.836 124.309 122.820 -0.580 0.000 2.616 156 A HA 0.232 4.553 4.320 0.000 0.000 0.234 156 A C 0.477 177.633 177.584 -0.714 0.000 1.024 156 A CA 0.663 52.386 52.037 -0.524 0.000 0.758 156 A CB -0.174 18.417 19.000 -0.682 0.000 0.939 156 A HN 0.811 nan 8.150 nan 0.000 0.510 157 H N 0.424 119.387 119.070 -0.179 0.000 2.797 157 H HA 0.644 5.200 4.556 0.000 0.000 0.372 157 H C 0.602 175.890 175.328 -0.065 0.000 1.168 157 H CA 0.288 56.255 56.048 -0.135 0.000 1.163 157 H CB 1.674 31.406 29.762 -0.049 0.000 1.778 157 H HN 1.699 nan 8.280 nan 0.000 0.551 158 G N 0.258 109.035 108.800 -0.039 0.000 2.756 158 G HA2 -0.224 3.736 3.960 0.000 0.000 0.678 158 G HA3 -0.224 3.736 3.960 0.000 0.000 0.678 158 G C -1.347 173.405 174.900 -0.246 0.000 1.349 158 G CA -0.483 44.613 45.100 -0.007 0.000 0.847 158 G HN 0.623 nan 8.290 nan 0.000 0.548 159 Y N -1.265 119.242 120.300 0.345 0.000 2.712 159 Y HA 0.414 4.964 4.550 0.000 0.000 0.250 159 Y C 0.678 176.793 175.900 0.360 0.000 1.101 159 Y CA -0.673 57.608 58.100 0.302 0.000 1.118 159 Y CB 0.597 39.202 38.460 0.241 0.000 1.203 159 Y HN 0.493 nan 8.280 nan 0.000 0.587 160 F N 2.607 122.734 119.950 0.295 0.000 2.752 160 F HA 0.367 4.894 4.527 0.000 0.000 0.332 160 F C -0.028 176.003 175.800 0.385 0.000 1.188 160 F CA -0.662 57.551 58.000 0.354 0.000 1.296 160 F CB -0.513 38.661 39.000 0.290 0.000 1.526 160 F HN 0.078 nan 8.300 nan 0.000 0.576 161 N N 1.358 120.179 118.700 0.203 0.000 2.518 161 N HA 0.421 5.161 4.740 0.000 0.000 0.284 161 N C -0.515 174.909 175.510 -0.142 0.000 1.230 161 N CA -0.635 52.460 53.050 0.074 0.000 0.941 161 N CB 1.469 39.954 38.487 -0.002 0.000 1.219 161 N HN 0.157 nan 8.380 nan 0.000 0.560 162 L N 1.495 122.501 121.223 -0.361 0.000 2.436 162 L HA 0.283 4.623 4.340 0.000 0.000 0.265 162 L C -1.734 175.081 176.870 -0.093 0.000 1.168 162 L CA -1.475 53.113 54.840 -0.420 0.000 0.815 162 L CB 0.036 41.757 42.059 -0.562 0.000 1.109 162 L HN 0.288 nan 8.230 nan 0.000 0.462 163 P HA -0.002 nan 4.420 nan 0.000 0.268 163 P C -0.310 177.002 177.300 0.020 0.000 1.204 163 P CA -0.164 62.971 63.100 0.058 0.000 0.768 163 P CB 0.267 32.020 31.700 0.088 0.000 0.842 164 N N 1.374 120.084 118.700 0.016 0.000 2.573 164 N HA -0.172 4.568 4.740 0.000 0.000 0.187 164 N C 0.005 175.516 175.510 0.002 0.000 1.107 164 N CA 0.495 53.547 53.050 0.003 0.000 0.918 164 N CB -0.439 38.051 38.487 0.005 0.000 0.966 164 N HN 0.279 nan 8.380 nan 0.000 0.448 165 D N -1.302 119.103 120.400 0.009 0.000 2.788 165 D HA 0.290 4.930 4.640 0.000 0.000 0.289 165 D C 0.961 177.273 176.300 0.020 0.000 1.340 165 D CA -0.565 53.441 54.000 0.009 0.000 0.831 165 D CB 0.181 40.984 40.800 0.004 0.000 1.103 165 D HN 0.244 nan 8.370 nan 0.000 0.476 166 A N 0.456 123.295 122.820 0.031 0.000 1.902 166 A HA -0.056 4.264 4.320 0.000 0.000 0.217 166 A C 2.039 179.683 177.584 0.099 0.000 1.181 166 A CA 0.890 52.975 52.037 0.081 0.000 0.623 166 A CB -0.507 18.566 19.000 0.122 0.000 0.818 166 A HN 0.364 nan 8.150 nan 0.000 0.443 167 I N -0.846 119.753 120.570 0.049 0.000 2.286 167 I HA -0.251 3.919 4.170 0.000 0.000 0.245 167 I C 2.689 178.850 176.117 0.073 0.000 1.104 167 I CA 1.266 62.615 61.300 0.081 0.000 1.397 167 I CB -0.345 37.666 38.000 0.019 0.000 1.072 167 I HN 0.320 nan 8.210 nan 0.000 0.417 168 Q N 0.773 120.596 119.800 0.038 0.000 2.061 168 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 168 Q C 1.983 177.991 176.000 0.014 0.000 0.984 168 Q CA 1.350 57.166 55.803 0.021 0.000 0.846 168 Q CB -0.109 28.635 28.738 0.010 0.000 0.902 168 Q HN 0.214 nan 8.270 nan 0.000 0.421 169 K N 0.106 120.516 120.400 0.016 0.000 2.426 169 K HA 0.072 4.392 4.320 0.000 0.000 0.193 169 K C -0.115 176.478 176.600 -0.011 0.000 1.028 169 K CA 0.133 56.416 56.287 -0.007 0.000 1.047 169 K CB 0.280 32.767 32.500 -0.021 0.000 0.821 169 K HN 0.217 nan 8.250 nan 0.000 0.513 170 N N 1.723 120.447 118.700 0.041 0.000 2.708 170 N HA -0.133 4.607 4.740 0.000 0.000 0.249 170 N C -0.530 174.989 175.510 0.015 0.000 1.097 170 N CA 1.380 54.439 53.050 0.015 0.000 0.710 170 N CB -2.103 36.294 38.487 -0.150 0.000 1.032 170 N HN 0.395 nan 8.380 nan 0.000 0.551 171 T N -1.453 113.104 114.554 0.005 0.000 2.946 171 T HA 0.094 4.444 4.350 0.000 0.000 0.312 171 T C 0.634 175.077 174.700 -0.427 0.000 1.066 171 T CA -0.340 61.612 62.100 -0.247 0.000 1.138 171 T CB 1.081 69.727 68.868 -0.369 0.000 1.014 171 T HN 0.108 nan 8.240 nan 0.000 0.544 172 N N 1.424 119.865 118.700 -0.433 0.000 2.493 172 N HA 0.510 5.250 4.740 0.000 0.000 0.275 172 N C -0.904 174.201 175.510 -0.675 0.000 1.186 172 N CA -0.276 52.569 53.050 -0.341 0.000 0.978 172 N CB 0.656 39.077 38.487 -0.111 0.000 1.184 172 N HN 0.614 nan 8.380 nan 0.000 0.487 173 F N 0.108 119.956 119.950 -0.169 0.000 2.576 173 F HA 0.532 5.059 4.527 0.000 0.000 0.313 173 F C 0.042 175.600 175.800 -0.403 0.000 1.078 173 F CA -0.845 56.933 58.000 -0.370 0.000 0.921 173 F CB 1.762 40.216 39.000 -0.909 0.000 1.232 173 F HN 0.104 nan 8.300 nan 0.000 0.459 174 I N 3.248 123.819 120.570 0.002 0.000 2.382 174 I HA 0.332 4.502 4.170 0.000 0.000 0.286 174 I C -1.226 175.002 176.117 0.185 0.000 1.002 174 I CA -0.342 61.017 61.300 0.098 0.000 1.135 174 I CB 1.107 39.295 38.000 0.313 0.000 1.288 174 I HN 0.433 nan 8.210 nan 0.000 0.448 175 F N 6.890 126.867 119.950 0.044 0.000 2.411 175 F HA 0.569 5.096 4.527 0.000 0.000 0.352 175 F C 0.112 175.881 175.800 -0.051 0.000 1.123 175 F CA -0.882 56.887 58.000 -0.385 0.000 1.044 175 F CB 1.425 39.717 39.000 -1.180 0.000 1.135 175 F HN 0.191 nan 8.300 nan 0.000 0.461 176 I N 3.380 124.194 120.570 0.407 0.000 2.433 176 I HA 0.739 4.909 4.170 0.000 0.000 0.292 176 I C -0.379 176.110 176.117 0.620 0.000 1.001 176 I CA -0.507 61.090 61.300 0.496 0.000 1.119 176 I CB 1.825 40.064 38.000 0.397 0.000 1.289 176 I HN 0.681 nan 8.210 nan 0.000 0.438 177 A N 3.723 126.881 122.820 0.563 0.000 2.594 177 A HA 0.934 5.254 4.320 0.000 0.000 0.291 177 A C -0.680 177.202 177.584 0.496 0.000 1.105 177 A CA -0.570 51.776 52.037 0.515 0.000 0.694 177 A CB 2.056 21.349 19.000 0.488 0.000 1.291 177 A HN 0.647 nan 8.150 nan 0.000 0.410 178 T N -1.507 113.262 114.554 0.359 0.000 2.909 178 T HA 0.728 5.078 4.350 0.000 0.000 0.299 178 T C 0.777 175.656 174.700 0.299 0.000 1.073 178 T CA 0.434 62.717 62.100 0.306 0.000 0.999 178 T CB 1.043 69.977 68.868 0.109 0.000 1.098 178 T HN 2.669 nan 8.240 nan 0.000 0.477 179 G N 2.537 111.518 108.800 0.302 0.000 2.634 179 G HA2 -0.384 3.576 3.960 0.000 0.000 0.309 179 G HA3 -0.384 3.576 3.960 0.000 0.000 0.309 179 G C 1.178 176.288 174.900 0.349 0.000 1.265 179 G CA 1.684 46.941 45.100 0.262 0.000 0.998 179 G HN 2.094 nan 8.290 nan 0.000 0.551 180 T N -0.708 114.003 114.554 0.263 0.000 3.155 180 T HA 0.259 4.609 4.350 0.000 0.000 0.264 180 T C 2.298 177.134 174.700 0.227 0.000 1.160 180 T CA 1.417 63.679 62.100 0.271 0.000 1.075 180 T CB -0.386 68.662 68.868 0.301 0.000 0.921 180 T HN 1.737 nan 8.240 nan 0.000 0.533 181 G N 1.125 110.035 108.800 0.183 0.000 2.586 181 G HA2 -0.044 3.916 3.960 0.000 0.000 0.215 181 G HA3 -0.044 3.916 3.960 0.000 0.000 0.215 181 G C 1.184 175.991 174.900 -0.156 0.000 1.128 181 G CA 0.353 45.476 45.100 0.039 0.000 0.774 181 G HN 0.570 nan 8.290 nan 0.000 0.543 182 I N -0.017 120.500 120.570 -0.088 0.000 2.876 182 I HA 0.079 4.249 4.170 0.000 0.000 0.264 182 I C 2.636 178.594 176.117 -0.265 0.000 1.204 182 I CA 0.600 61.754 61.300 -0.244 0.000 1.485 182 I CB -0.005 37.732 38.000 -0.438 0.000 1.103 182 I HN 0.046 nan 8.210 nan 0.000 0.446 183 S N 1.927 117.534 115.700 -0.155 0.000 2.368 183 S HA -0.136 4.334 4.470 0.000 0.000 0.226 183 S C -0.492 173.866 174.600 -0.404 0.000 1.044 183 S CA 2.309 60.398 58.200 -0.186 0.000 1.062 183 S CB -1.344 61.834 63.200 -0.035 0.000 0.931 183 S HN 0.432 nan 8.310 nan 0.000 0.440 184 P HA -0.086 nan 4.420 nan 0.000 0.218 184 P C 0.732 177.286 177.300 -1.243 0.000 1.149 184 P CA 1.201 63.814 63.100 -0.811 0.000 0.817 184 P CB -0.219 31.089 31.700 -0.654 0.000 0.785 185 Y N -0.001 119.773 120.300 -0.877 0.000 2.293 185 Y HA -0.100 4.450 4.550 0.000 0.000 0.291 185 Y C 2.603 178.176 175.900 -0.545 0.000 1.137 185 Y CA -0.129 57.444 58.100 -0.877 0.000 1.202 185 Y CB -1.540 36.572 38.460 -0.580 0.000 0.990 185 Y HN -0.118 nan 8.280 nan 0.000 0.537 186 I N -0.146 120.235 120.570 -0.315 0.000 2.252 186 I HA -0.259 3.911 4.170 0.000 0.000 0.245 186 I C 2.516 178.468 176.117 -0.276 0.000 1.102 186 I CA 1.859 62.990 61.300 -0.281 0.000 1.385 186 I CB -1.597 36.127 38.000 -0.459 0.000 1.064 186 I HN 0.287 nan 8.210 nan 0.000 0.414 187 S N 0.886 116.380 115.700 -0.344 0.000 2.382 187 S HA -0.144 4.326 4.470 0.000 0.000 0.228 187 S C 2.200 176.739 174.600 -0.102 0.000 1.027 187 S CA 0.908 58.983 58.200 -0.208 0.000 0.991 187 S CB -1.093 61.981 63.200 -0.210 0.000 0.823 187 S HN 0.425 nan 8.310 nan 0.000 0.469 188 F N 1.585 121.356 119.950 -0.298 0.000 2.102 188 F HA -0.009 4.518 4.527 0.000 0.000 0.298 188 F C 2.435 178.014 175.800 -0.368 0.000 1.105 188 F CA 0.893 58.651 58.000 -0.403 0.000 1.239 188 F CB -0.335 38.269 39.000 -0.660 0.000 0.991 188 F HN 0.185 nan 8.300 nan 0.000 0.474 189 L N 0.102 121.232 121.223 -0.155 0.000 2.046 189 L HA -0.220 4.120 4.340 0.000 0.000 0.208 189 L C 2.276 179.035 176.870 -0.186 0.000 1.077 189 L CA 1.408 56.058 54.840 -0.315 0.000 0.747 189 L CB -0.669 40.949 42.059 -0.735 0.000 0.896 189 L HN 0.090 nan 8.230 nan 0.000 0.432 190 K N 0.036 120.417 120.400 -0.031 0.000 2.152 190 K HA -0.218 4.102 4.320 0.000 0.000 0.206 190 K C 2.201 178.905 176.600 0.172 0.000 1.048 190 K CA 1.257 57.671 56.287 0.212 0.000 0.933 190 K CB -0.050 32.533 32.500 0.140 0.000 0.721 190 K HN 0.203 nan 8.250 nan 0.000 0.447 191 K N 1.158 121.580 120.400 0.038 0.000 2.021 191 K HA -0.049 4.271 4.320 0.000 0.000 0.205 191 K C 2.088 178.632 176.600 -0.093 0.000 1.047 191 K CA 0.799 57.083 56.287 -0.005 0.000 0.943 191 K CB -0.007 32.472 32.500 -0.034 0.000 0.725 191 K HN 0.038 nan 8.250 nan 0.000 0.439 192 L N 0.048 121.104 121.223 -0.277 0.000 2.083 192 L HA -0.145 4.195 4.340 0.000 0.000 0.209 192 L C 1.615 178.176 176.870 -0.514 0.000 1.083 192 L CA 1.196 55.697 54.840 -0.564 0.000 0.752 192 L CB -0.216 41.182 42.059 -1.102 0.000 0.899 192 L HN 0.130 nan 8.230 nan 0.000 0.433 193 F N -0.408 119.477 119.950 -0.108 0.000 2.641 193 F HA 0.389 4.916 4.527 0.000 0.000 0.302 193 F C 1.350 177.267 175.800 0.195 0.000 1.098 193 F CA -0.099 57.886 58.000 -0.024 0.000 1.318 193 F CB -0.418 38.564 39.000 -0.031 0.000 1.035 193 F HN 0.009 nan 8.300 nan 0.000 0.551 194 A N 0.205 123.187 122.820 0.270 0.000 2.511 194 A HA -0.336 3.984 4.320 0.000 0.000 0.297 194 A C 0.191 177.981 177.584 0.344 0.000 1.476 194 A CA 0.274 52.461 52.037 0.250 0.000 0.757 194 A CB -2.856 16.252 19.000 0.180 0.000 1.072 194 A HN 0.495 nan 8.150 nan 0.000 0.413 195 Y N 0.489 120.979 120.300 0.316 0.000 2.497 195 Y HA 0.426 4.976 4.550 0.000 0.000 0.334 195 Y C 0.470 176.445 175.900 0.126 0.000 1.199 195 Y CA 0.903 59.183 58.100 0.301 0.000 1.425 195 Y CB 0.643 39.349 38.460 0.411 0.000 1.291 195 Y HN 0.556 nan 8.280 nan 0.000 0.562 196 D N 5.310 125.386 120.400 -0.541 0.000 2.613 196 D HA 0.100 4.740 4.640 0.000 0.000 0.230 196 D C 0.078 175.964 176.300 -0.690 0.000 1.365 196 D CA -0.525 53.230 54.000 -0.408 0.000 0.976 196 D CB 1.378 42.050 40.800 -0.213 0.000 1.415 196 D HN 0.725 nan 8.370 nan 0.000 0.589 197 K N 2.594 122.690 120.400 -0.506 0.000 2.147 197 K HA -0.046 4.274 4.320 0.000 0.000 0.205 197 K C 0.714 177.144 176.600 -0.283 0.000 1.049 197 K CA 0.798 56.849 56.287 -0.393 0.000 0.936 197 K CB 0.219 32.666 32.500 -0.088 0.000 0.722 197 K HN 0.326 nan 8.250 nan 0.000 0.446 198 N N 0.967 119.539 118.700 -0.213 0.000 2.398 198 N HA -0.016 4.724 4.740 0.000 0.000 0.188 198 N C -0.257 175.106 175.510 -0.244 0.000 1.122 198 N CA 0.433 53.394 53.050 -0.149 0.000 0.866 198 N CB 0.402 38.843 38.487 -0.076 0.000 0.970 198 N HN 0.203 nan 8.380 nan 0.000 0.462 199 N N 0.365 118.813 118.700 -0.421 0.000 2.595 199 N HA 0.158 4.898 4.740 0.000 0.000 0.291 199 N C 0.902 175.959 175.510 -0.755 0.000 1.706 199 N CA 0.005 52.640 53.050 -0.693 0.000 0.867 199 N CB 0.519 38.774 38.487 -0.387 0.000 1.414 199 N HN 0.058 nan 8.380 nan 0.000 0.492 200 L N 0.029 120.846 121.223 -0.677 0.000 2.265 200 L HA -0.124 4.216 4.340 0.000 0.000 0.215 200 L C 1.323 178.117 176.870 -0.126 0.000 1.117 200 L CA 1.345 55.951 54.840 -0.390 0.000 0.782 200 L CB -0.533 41.312 42.059 -0.356 0.000 0.914 200 L HN 0.343 nan 8.230 nan 0.000 0.441 201 Y N -0.219 120.092 120.300 0.019 0.000 2.465 201 Y HA 0.244 4.794 4.550 0.000 0.000 0.311 201 Y C 0.359 176.281 175.900 0.036 0.000 1.204 201 Y CA -1.365 56.755 58.100 0.033 0.000 1.272 201 Y CB -1.341 37.126 38.460 0.011 0.000 1.083 201 Y HN 0.315 nan 8.280 nan 0.000 0.508 202 N N 0.804 119.508 118.700 0.006 0.000 2.329 202 N HA 0.676 5.416 4.740 0.000 0.000 0.282 202 N C -1.411 174.158 175.510 0.097 0.000 1.198 202 N CA -1.306 51.779 53.050 0.060 0.000 0.790 202 N CB 1.661 40.170 38.487 0.038 0.000 1.579 202 N HN 0.268 nan 8.380 nan 0.000 0.475 203 R N 0.410 120.991 120.500 0.134 0.000 2.585 203 R HA 0.548 4.888 4.340 0.000 0.000 0.288 203 R C -0.605 175.809 176.300 0.190 0.000 1.194 203 R CA -0.867 55.367 56.100 0.223 0.000 1.006 203 R CB 0.180 30.647 30.300 0.278 0.000 1.229 203 R HN 0.880 nan 8.270 nan 0.000 0.412 204 N N -0.461 118.344 118.700 0.175 0.000 3.005 204 N HA -0.184 4.556 4.740 0.000 0.000 0.170 204 N C -0.747 174.882 175.510 0.199 0.000 1.356 204 N CA 1.055 54.211 53.050 0.177 0.000 1.242 204 N CB -0.500 38.095 38.487 0.180 0.000 1.010 204 N HN 0.571 nan 8.380 nan 0.000 0.597 205 S N 0.306 116.155 115.700 0.248 0.000 2.451 205 S HA 0.439 4.909 4.470 0.000 0.000 0.301 205 S C 0.301 174.984 174.600 0.139 0.000 1.116 205 S CA -0.572 57.744 58.200 0.194 0.000 1.093 205 S CB 0.994 64.323 63.200 0.215 0.000 1.017 205 S HN 0.232 nan 8.310 nan 0.000 0.482 206 N N 2.717 121.471 118.700 0.091 0.000 2.236 206 N HA 0.021 4.761 4.740 0.000 0.000 0.196 206 N C -0.878 174.665 175.510 0.055 0.000 1.114 206 N CA 0.084 53.174 53.050 0.068 0.000 0.859 206 N CB 0.360 38.880 38.487 0.054 0.000 0.982 206 N HN 0.693 nan 8.380 nan 0.000 0.493 207 Y N 2.383 122.615 120.300 -0.113 0.000 2.365 207 Y HA 0.099 4.649 4.550 0.000 0.000 0.340 207 Y C 0.932 176.766 175.900 -0.111 0.000 1.016 207 Y CA 0.037 58.026 58.100 -0.185 0.000 1.196 207 Y CB 0.683 38.890 38.460 -0.422 0.000 1.167 207 Y HN -0.090 nan 8.280 nan 0.000 0.509 208 T N 1.865 116.029 114.554 -0.651 0.000 3.200 208 T HA 0.385 4.735 4.350 0.000 0.000 0.284 208 T C 0.751 175.091 174.700 -0.601 0.000 1.009 208 T CA -0.021 61.806 62.100 -0.455 0.000 0.907 208 T CB -0.260 68.495 68.868 -0.188 0.000 1.120 208 T HN 0.771 nan 8.240 nan 0.000 0.534 209 G N 0.634 108.634 108.800 -1.333 0.000 2.611 209 G HA2 0.449 4.409 3.960 0.000 0.000 0.273 209 G HA3 0.449 4.409 3.960 0.000 0.000 0.273 209 G C -1.413 173.361 174.900 -0.211 0.000 1.305 209 G CA -0.648 44.030 45.100 -0.703 0.000 1.010 209 G HN 0.387 nan 8.290 nan 0.000 0.509 210 Y N -0.532 119.698 120.300 -0.118 0.000 2.350 210 Y HA 0.596 5.146 4.550 0.000 0.000 0.338 210 Y C -0.327 175.582 175.900 0.014 0.000 0.961 210 Y CA -1.090 56.980 58.100 -0.049 0.000 1.100 210 Y CB 1.376 39.734 38.460 -0.169 0.000 1.179 210 Y HN 0.293 nan 8.280 nan 0.000 0.454 211 I N 5.733 126.067 120.570 -0.393 0.000 2.378 211 I HA 0.356 4.526 4.170 0.000 0.000 0.291 211 I C -0.553 175.236 176.117 -0.547 0.000 0.992 211 I CA -0.509 60.580 61.300 -0.351 0.000 1.154 211 I CB 1.862 39.756 38.000 -0.176 0.000 1.315 211 I HN 0.545 nan 8.210 nan 0.000 0.448 212 T N 7.038 121.362 114.554 -0.385 0.000 2.779 212 T HA 0.612 4.962 4.350 0.000 0.000 0.280 212 T C -0.172 174.405 174.700 -0.206 0.000 0.987 212 T CA -0.344 61.592 62.100 -0.274 0.000 0.966 212 T CB 1.219 70.062 68.868 -0.043 0.000 0.933 212 T HN 0.266 nan 8.240 nan 0.000 0.442 213 I N 3.163 123.587 120.570 -0.244 0.000 2.433 213 I HA 0.410 4.580 4.170 0.000 0.000 0.292 213 I C -1.145 174.872 176.117 -0.166 0.000 1.001 213 I CA -1.024 60.214 61.300 -0.103 0.000 1.119 213 I CB 1.492 39.456 38.000 -0.059 0.000 1.289 213 I HN 0.604 nan 8.210 nan 0.000 0.438 214 Y N 5.919 126.337 120.300 0.196 0.000 2.328 214 Y HA 0.432 4.982 4.550 0.000 0.000 0.333 214 Y C -0.767 175.323 175.900 0.317 0.000 0.958 214 Y CA -0.656 57.583 58.100 0.231 0.000 1.167 214 Y CB 1.275 39.855 38.460 0.200 0.000 1.151 214 Y HN 0.359 nan 8.280 nan 0.000 0.470 215 Y N 2.394 122.839 120.300 0.240 0.000 2.329 215 Y HA 0.695 5.245 4.550 0.000 0.000 0.328 215 Y C -0.324 175.730 175.900 0.256 0.000 0.992 215 Y CA -1.965 56.296 58.100 0.269 0.000 1.151 215 Y CB 1.738 40.373 38.460 0.292 0.000 1.150 215 Y HN 0.672 nan 8.280 nan 0.000 0.450 216 G N 5.116 114.058 108.800 0.236 0.000 2.370 216 G HA2 0.586 4.546 3.960 0.000 0.000 0.317 216 G HA3 0.586 4.546 3.960 0.000 0.000 0.317 216 G C -1.239 173.635 174.900 -0.043 0.000 1.162 216 G CA -0.395 44.758 45.100 0.089 0.000 0.922 216 G HN 0.820 nan 8.290 nan 0.000 0.454 217 V N 0.668 120.571 119.914 -0.018 0.000 3.167 217 V HA 0.530 4.650 4.120 0.000 0.000 0.310 217 V C 0.892 177.161 176.094 0.292 0.000 1.207 217 V CA -1.094 61.245 62.300 0.066 0.000 1.059 217 V CB 1.116 32.891 31.823 -0.079 0.000 1.079 217 V HN 0.611 nan 8.190 nan 0.000 0.446 218 Y N 2.348 122.753 120.300 0.175 0.000 2.070 218 Y HA 0.033 4.583 4.550 0.000 0.000 0.279 218 Y C 1.094 177.171 175.900 0.294 0.000 1.134 218 Y CA 2.485 60.714 58.100 0.216 0.000 1.113 218 Y CB 0.088 38.614 38.460 0.109 0.000 0.981 218 Y HN 1.052 nan 8.280 nan 0.000 0.487 219 N N -1.234 117.540 118.700 0.123 0.000 3.157 219 N HA 0.086 4.826 4.740 0.000 0.000 0.291 219 N C 0.223 175.535 175.510 -0.329 0.000 1.515 219 N CA -0.037 52.834 53.050 -0.298 0.000 0.807 219 N CB 0.026 38.161 38.487 -0.586 0.000 1.672 219 N HN 0.308 nan 8.380 nan 0.000 0.592 220 E N -1.119 118.662 120.200 -0.697 0.000 2.208 220 E HA -0.121 4.229 4.350 0.000 0.000 0.193 220 E C -0.335 176.143 176.600 -0.203 0.000 0.988 220 E CA 1.122 57.271 56.400 -0.417 0.000 0.828 220 E CB -0.350 29.070 29.700 -0.468 0.000 0.763 220 E HN 0.496 nan 8.360 nan 0.000 0.478 221 D N 0.720 121.005 120.400 -0.192 0.000 2.378 221 D HA 0.030 4.670 4.640 0.000 0.000 0.227 221 D C 0.852 177.114 176.300 -0.064 0.000 1.012 221 D CA 0.449 54.381 54.000 -0.114 0.000 0.905 221 D CB 0.253 40.985 40.800 -0.114 0.000 0.895 221 D HN 0.058 nan 8.370 nan 0.000 0.532 222 S N -0.546 115.134 115.700 -0.033 0.000 2.523 222 S HA 0.227 4.697 4.470 0.000 0.000 0.217 222 S C 0.849 175.470 174.600 0.035 0.000 0.996 222 S CA -0.400 57.810 58.200 0.017 0.000 0.921 222 S CB 0.759 64.014 63.200 0.092 0.000 0.829 222 S HN 0.189 nan 8.310 nan 0.000 0.495 223 I N 3.252 123.839 120.570 0.028 0.000 2.581 223 I HA 0.038 4.208 4.170 0.000 0.000 0.285 223 I C -0.278 175.951 176.117 0.187 0.000 1.129 223 I CA 0.228 61.600 61.300 0.121 0.000 1.397 223 I CB 0.238 38.268 38.000 0.050 0.000 1.399 223 I HN 0.049 nan 8.210 nan 0.000 0.537 224 L N 7.693 129.117 121.223 0.335 0.000 2.350 224 L HA 0.236 4.576 4.340 0.000 0.000 0.275 224 L C -0.185 176.822 176.870 0.229 0.000 1.099 224 L CA -0.708 54.223 54.840 0.151 0.000 0.808 224 L CB 0.203 42.351 42.059 0.148 0.000 1.149 224 L HN 0.550 nan 8.230 nan 0.000 0.442 225 Y N 0.635 120.999 120.300 0.108 0.000 3.689 225 Y HA -0.241 4.309 4.550 0.000 0.000 0.221 225 Y C 1.011 176.979 175.900 0.113 0.000 1.247 225 Y CA 0.406 58.546 58.100 0.068 0.000 1.671 225 Y CB -1.766 36.727 38.460 0.055 0.000 1.521 225 Y HN 0.487 nan 8.280 nan 0.000 0.632 226 L N 0.648 121.987 121.223 0.194 0.000 2.079 226 L HA -0.215 4.125 4.340 0.000 0.000 0.210 226 L C 1.848 178.810 176.870 0.153 0.000 1.081 226 L CA 2.304 57.253 54.840 0.182 0.000 0.752 226 L CB -0.443 41.674 42.059 0.096 0.000 0.896 226 L HN 0.369 nan 8.230 nan 0.000 0.433 227 N N 0.015 118.777 118.700 0.103 0.000 2.018 227 N HA -0.228 4.512 4.740 0.000 0.000 0.196 227 N C 1.760 177.324 175.510 0.090 0.000 1.043 227 N CA 1.868 54.965 53.050 0.079 0.000 0.856 227 N CB -0.363 38.146 38.487 0.036 0.000 1.042 227 N HN 0.426 nan 8.380 nan 0.000 0.423 228 E N 0.837 121.078 120.200 0.069 0.000 2.051 228 E HA -0.035 4.315 4.350 0.000 0.000 0.192 228 E C 2.254 178.924 176.600 0.117 0.000 0.991 228 E CA 0.532 56.899 56.400 -0.056 0.000 0.799 228 E CB -0.422 29.236 29.700 -0.071 0.000 0.748 228 E HN 0.277 nan 8.360 nan 0.000 0.449 229 L N 0.751 122.145 121.223 0.286 0.000 2.012 229 L HA -0.234 4.106 4.340 0.000 0.000 0.210 229 L C 2.352 179.397 176.870 0.291 0.000 1.073 229 L CA 1.475 56.536 54.840 0.368 0.000 0.748 229 L CB -0.394 41.898 42.059 0.388 0.000 0.891 229 L HN 0.201 nan 8.230 nan 0.000 0.431 230 E N -1.072 119.267 120.200 0.232 0.000 2.150 230 E HA -0.248 4.102 4.350 0.000 0.000 0.193 230 E C 1.969 178.644 176.600 0.125 0.000 0.985 230 E CA 1.183 57.688 56.400 0.175 0.000 0.814 230 E CB -0.121 29.669 29.700 0.149 0.000 0.752 230 E HN 0.450 nan 8.360 nan 0.000 0.466 231 Y N 0.712 120.997 120.300 -0.024 0.000 2.089 231 Y HA -0.265 4.285 4.550 0.000 0.000 0.282 231 Y C 1.873 177.712 175.900 -0.102 0.000 1.139 231 Y CA 1.746 59.779 58.100 -0.110 0.000 1.123 231 Y CB -0.598 37.742 38.460 -0.200 0.000 0.980 231 Y HN -0.061 nan 8.280 nan 0.000 0.493 232 F N 0.528 120.508 119.950 0.050 0.000 2.161 232 F HA -0.297 4.230 4.527 0.000 0.000 0.300 232 F C 2.743 178.439 175.800 -0.173 0.000 1.089 232 F CA 1.763 59.701 58.000 -0.105 0.000 1.282 232 F CB -0.580 38.403 39.000 -0.027 0.000 1.010 232 F HN 0.156 nan 8.300 nan 0.000 0.485 233 Q N 0.402 120.255 119.800 0.087 0.000 2.170 233 Q HA -0.232 4.108 4.340 0.000 0.000 0.203 233 Q C 2.204 178.176 176.000 -0.047 0.000 0.976 233 Q CA 1.485 57.305 55.803 0.028 0.000 0.858 233 Q CB -0.023 28.754 28.738 0.066 0.000 0.907 233 Q HN 0.356 nan 8.270 nan 0.000 0.433 234 K N -0.790 119.540 120.400 -0.117 0.000 2.098 234 K HA -0.033 4.287 4.320 0.000 0.000 0.203 234 K C 1.886 178.319 176.600 -0.278 0.000 1.051 234 K CA 0.642 56.836 56.287 -0.156 0.000 0.957 234 K CB 0.199 32.618 32.500 -0.134 0.000 0.738 234 K HN 0.150 nan 8.250 nan 0.000 0.447 235 M N 0.056 119.351 119.600 -0.509 0.000 2.288 235 M HA -0.041 4.439 4.480 0.000 0.000 0.266 235 M C 0.091 175.876 176.300 -0.858 0.000 1.072 235 M CA 1.303 56.122 55.300 -0.801 0.000 1.132 235 M CB 0.050 31.887 32.600 -1.272 0.000 1.386 235 M HN 0.041 nan 8.290 nan 0.000 0.432 236 Y N -0.439 119.742 120.300 -0.199 0.000 2.511 236 Y HA 0.296 4.846 4.550 0.000 0.000 0.356 236 Y C -1.685 174.175 175.900 -0.066 0.000 1.002 236 Y CA -2.233 55.789 58.100 -0.130 0.000 1.127 236 Y CB -0.143 38.141 38.460 -0.294 0.000 1.137 236 Y HN 0.101 nan 8.280 nan 0.000 0.652 237 P HA -0.048 nan 4.420 nan 0.000 0.229 237 P C 0.383 177.757 177.300 0.124 0.000 1.160 237 P CA 1.167 64.301 63.100 0.058 0.000 0.777 237 P CB 0.577 32.289 31.700 0.021 0.000 0.814 238 N N -0.204 118.591 118.700 0.158 0.000 2.353 238 N HA 0.022 4.762 4.740 0.000 0.000 0.185 238 N C 0.978 176.679 175.510 0.317 0.000 1.098 238 N CA 0.452 53.618 53.050 0.194 0.000 0.872 238 N CB -0.435 38.129 38.487 0.128 0.000 0.970 238 N HN 0.296 nan 8.380 nan 0.000 0.467 239 N N -0.347 118.530 118.700 0.295 0.000 2.227 239 N HA 0.277 5.017 4.740 0.000 0.000 0.196 239 N C -0.350 175.189 175.510 0.048 0.000 1.142 239 N CA 0.026 53.260 53.050 0.307 0.000 0.887 239 N CB 1.752 40.509 38.487 0.449 0.000 1.022 239 N HN 0.082 nan 8.380 nan 0.000 0.500 240 I N -0.172 120.361 120.570 -0.061 0.000 2.656 240 I HA 0.300 4.470 4.170 0.000 0.000 0.292 240 I C -1.909 174.059 176.117 -0.248 0.000 1.144 240 I CA -0.735 60.421 61.300 -0.239 0.000 1.038 240 I CB 2.000 39.959 38.000 -0.069 0.000 1.244 240 I HN -0.076 nan 8.210 nan 0.000 0.420 241 N N 7.660 126.135 118.700 -0.375 0.000 2.310 241 N HA 0.595 5.335 4.740 0.000 0.000 0.292 241 N C -1.779 173.467 175.510 -0.439 0.000 1.049 241 N CA -0.584 52.282 53.050 -0.307 0.000 0.849 241 N CB 1.951 40.332 38.487 -0.176 0.000 1.532 241 N HN 0.468 nan 8.380 nan 0.000 0.479 242 I N 3.046 123.302 120.570 -0.523 0.000 2.466 242 I HA 0.288 4.458 4.170 0.000 0.000 0.289 242 I C -0.768 174.857 176.117 -0.821 0.000 1.026 242 I CA -0.760 60.177 61.300 -0.605 0.000 1.078 242 I CB 1.726 39.440 38.000 -0.477 0.000 1.249 242 I HN 0.415 nan 8.210 nan 0.000 0.429 243 H N 6.254 125.064 119.070 -0.433 0.000 2.587 243 H HA 0.348 4.904 4.556 0.000 0.000 0.325 243 H C -1.276 173.899 175.328 -0.254 0.000 1.012 243 H CA -0.510 55.370 56.048 -0.280 0.000 1.213 243 H CB 1.066 30.729 29.762 -0.164 0.000 1.431 243 H HN 0.437 nan 8.280 nan 0.000 0.492 244 Y N 1.285 121.591 120.300 0.009 0.000 2.308 244 Y HA 0.278 4.828 4.550 0.000 0.000 0.329 244 Y C 0.498 176.128 175.900 -0.450 0.000 1.111 244 Y CA -0.765 57.192 58.100 -0.238 0.000 1.179 244 Y CB 1.455 39.666 38.460 -0.414 0.000 1.201 244 Y HN 0.269 nan 8.280 nan 0.000 0.483 245 V N 5.099 124.857 119.914 -0.259 0.000 2.380 245 V HA 0.287 4.407 4.120 0.000 0.000 0.286 245 V C -0.851 175.138 176.094 -0.176 0.000 1.015 245 V CA -1.077 61.130 62.300 -0.155 0.000 0.834 245 V CB 0.149 32.047 31.823 0.126 0.000 1.009 245 V HN 0.534 nan 8.190 nan 0.000 0.428 246 F N 2.471 122.506 119.950 0.142 0.000 2.410 246 F HA 0.294 4.821 4.527 0.000 0.000 0.349 246 F C 1.700 177.489 175.800 -0.020 0.000 1.117 246 F CA -0.426 57.624 58.000 0.083 0.000 1.104 246 F CB 1.849 40.940 39.000 0.152 0.000 1.122 246 F HN 0.568 nan 8.300 nan 0.000 0.483 247 S N 2.029 117.850 115.700 0.201 0.000 2.481 247 S HA -0.223 4.248 4.470 0.000 0.000 0.231 247 S C 1.740 176.304 174.600 -0.061 0.000 0.996 247 S CA 0.679 58.936 58.200 0.095 0.000 0.942 247 S CB -0.904 62.482 63.200 0.311 0.000 0.768 247 S HN 0.797 nan 8.310 nan 0.000 0.520 248 Y N 2.411 122.506 120.300 -0.342 0.000 2.352 248 Y HA 0.157 4.707 4.550 0.000 0.000 0.292 248 Y C 1.772 177.568 175.900 -0.174 0.000 1.136 248 Y CA 0.772 58.594 58.100 -0.463 0.000 1.227 248 Y CB -0.503 37.443 38.460 -0.857 0.000 0.991 248 Y HN -0.027 nan 8.280 nan 0.000 0.545 249 K N 0.455 120.339 120.400 -0.859 0.000 2.286 249 K HA -0.103 4.217 4.320 0.000 0.000 0.203 249 K C 0.279 176.706 176.600 -0.289 0.000 1.045 249 K CA 0.803 56.698 56.287 -0.653 0.000 0.935 249 K CB -0.351 31.841 32.500 -0.513 0.000 0.737 249 K HN 0.525 nan 8.250 nan 0.000 0.460 250 Q N 1.259 120.945 119.800 -0.191 0.000 2.230 250 Q HA 0.195 4.535 4.340 0.000 0.000 0.248 250 Q C -0.041 175.938 176.000 -0.037 0.000 0.915 250 Q CA -0.493 55.249 55.803 -0.102 0.000 0.900 250 Q CB 1.252 29.930 28.738 -0.100 0.000 1.229 250 Q HN 0.239 nan 8.270 nan 0.000 0.439 256 S N 2.132 117.802 115.700 -0.049 0.000 2.578 256 S HA 0.821 5.292 4.470 0.000 0.000 0.283 256 S C -1.104 173.394 174.600 -0.171 0.000 1.195 256 S CA -0.598 57.497 58.200 -0.176 0.000 1.050 256 S CB 0.766 63.857 63.200 -0.182 0.000 1.012 256 S HN 0.566 nan 8.310 nan 0.000 0.511 257 F N 2.929 122.573 119.950 -0.509 0.000 2.671 257 F HA 0.527 5.054 4.527 0.000 0.000 0.332 257 F C -1.325 174.236 175.800 -0.397 0.000 1.189 257 F CA -0.501 57.298 58.000 -0.335 0.000 0.988 257 F CB 0.581 39.465 39.000 -0.194 0.000 1.258 257 F HN 0.611 nan 8.300 nan 0.000 0.471 258 Y N 3.170 123.286 120.300 -0.306 0.000 2.772 258 Y HA 0.359 4.909 4.550 0.000 0.000 0.324 258 Y C 0.834 176.587 175.900 -0.244 0.000 1.169 258 Y CA -0.877 57.129 58.100 -0.157 0.000 1.198 258 Y CB 0.972 39.374 38.460 -0.097 0.000 1.402 258 Y HN 0.223 nan 8.280 nan 0.000 0.577 259 V N 0.750 120.737 119.914 0.122 0.000 2.392 259 V HA -0.304 3.816 4.120 0.000 0.000 0.249 259 V C 1.455 177.495 176.094 -0.090 0.000 1.059 259 V CA 2.204 64.537 62.300 0.054 0.000 1.051 259 V CB -0.333 31.574 31.823 0.139 0.000 0.658 259 V HN 0.856 nan 8.190 nan 0.000 0.455 260 Q N -0.095 119.641 119.800 -0.107 0.000 2.084 260 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 260 Q C 1.942 177.805 176.000 -0.229 0.000 0.978 260 Q CA 2.111 57.813 55.803 -0.169 0.000 0.844 260 Q CB -0.481 28.188 28.738 -0.115 0.000 0.898 260 Q HN 0.635 nan 8.270 nan 0.000 0.426 261 D N 0.386 120.572 120.400 -0.355 0.000 2.178 261 D HA -0.149 4.491 4.640 0.000 0.000 0.201 261 D C 1.652 177.704 176.300 -0.413 0.000 0.980 261 D CA 0.822 54.511 54.000 -0.517 0.000 0.842 261 D CB 0.044 40.205 40.800 -1.064 0.000 0.948 261 D HN 0.259 nan 8.370 nan 0.000 0.472 262 E N 0.686 120.662 120.200 -0.374 0.000 2.072 262 E HA -0.096 4.254 4.350 0.000 0.000 0.191 262 E C 2.376 178.925 176.600 -0.086 0.000 0.985 262 E CA 0.217 56.617 56.400 -0.000 0.000 0.801 262 E CB -0.009 29.778 29.700 0.145 0.000 0.750 262 E HN 0.268 nan 8.360 nan 0.000 0.452 263 I N 0.347 120.741 120.570 -0.293 0.000 2.208 263 I HA -0.292 3.878 4.170 0.000 0.000 0.245 263 I C 2.363 178.295 176.117 -0.308 0.000 1.097 263 I CA 1.224 62.205 61.300 -0.532 0.000 1.363 263 I CB -1.333 36.169 38.000 -0.831 0.000 1.051 263 I HN 0.141 nan 8.210 nan 0.000 0.413 264 Y N 1.718 121.853 120.300 -0.276 0.000 2.200 264 Y HA -0.231 4.319 4.550 0.000 0.000 0.290 264 Y C 2.766 178.624 175.900 -0.069 0.000 1.137 264 Y CA 1.948 59.949 58.100 -0.165 0.000 1.163 264 Y CB -0.176 38.198 38.460 -0.143 0.000 0.988 264 Y HN 0.052 nan 8.280 nan 0.000 0.518 265 K N 0.383 120.828 120.400 0.074 0.000 2.103 265 K HA -0.160 4.160 4.320 0.000 0.000 0.207 265 K C 0.869 177.466 176.600 -0.005 0.000 1.048 265 K CA 1.486 57.822 56.287 0.080 0.000 0.930 265 K CB -0.089 32.521 32.500 0.183 0.000 0.716 265 K HN 0.248 nan 8.250 nan 0.000 0.444 266 R N 0.484 120.970 120.500 -0.024 0.000 3.351 266 R HA 0.107 4.447 4.340 0.000 0.000 0.296 266 R C 0.998 177.296 176.300 -0.004 0.000 1.427 266 R CA -0.181 55.922 56.100 0.005 0.000 1.257 266 R CB 0.377 30.709 30.300 0.055 0.000 1.378 266 R HN 0.091 nan 8.270 nan 0.000 0.610 267 K N 0.226 120.558 120.400 -0.114 0.000 2.009 267 K HA -0.132 4.188 4.320 0.000 0.000 0.210 267 K C 1.557 178.171 176.600 0.022 0.000 1.049 267 K CA 1.982 58.193 56.287 -0.127 0.000 0.929 267 K CB 0.084 32.402 32.500 -0.304 0.000 0.714 267 K HN 0.133 nan 8.250 nan 0.000 0.440 268 T N 0.995 115.551 114.554 0.003 0.000 2.746 268 T HA -0.142 4.208 4.350 0.000 0.000 0.267 268 T C 1.541 176.292 174.700 0.084 0.000 1.039 268 T CA 1.605 63.727 62.100 0.037 0.000 1.142 268 T CB -0.215 68.664 68.868 0.019 0.000 0.866 268 T HN 0.336 nan 8.240 nan 0.000 0.444 269 E N 0.375 120.637 120.200 0.103 0.000 2.077 269 E HA -0.070 4.280 4.350 0.000 0.000 0.193 269 E C 1.808 178.523 176.600 0.192 0.000 0.989 269 E CA 0.893 57.375 56.400 0.136 0.000 0.800 269 E CB -0.294 29.488 29.700 0.135 0.000 0.746 269 E HN 0.470 nan 8.360 nan 0.000 0.452 270 F N 1.133 121.122 119.950 0.066 0.000 2.146 270 F HA -0.128 4.400 4.527 0.000 0.000 0.298 270 F C 1.853 177.718 175.800 0.108 0.000 1.096 270 F CA 1.155 59.204 58.000 0.081 0.000 1.275 270 F CB -0.045 38.936 39.000 -0.031 0.000 1.008 270 F HN -0.074 nan 8.300 nan 0.000 0.480 271 L N 0.266 121.568 121.223 0.131 0.000 2.046 271 L HA -0.270 4.070 4.340 0.000 0.000 0.208 271 L C 2.160 179.065 176.870 0.058 0.000 1.077 271 L CA 1.870 56.750 54.840 0.067 0.000 0.747 271 L CB -0.863 41.252 42.059 0.092 0.000 0.896 271 L HN 0.228 nan 8.230 nan 0.000 0.432 272 N N -0.150 118.596 118.700 0.077 0.000 2.036 272 N HA -0.253 4.487 4.740 0.000 0.000 0.195 272 N C 1.906 177.508 175.510 0.153 0.000 1.037 272 N CA 1.259 54.369 53.050 0.101 0.000 0.855 272 N CB -0.246 38.317 38.487 0.126 0.000 1.033 272 N HN 0.248 nan 8.380 nan 0.000 0.423 273 L N -0.226 121.079 121.223 0.136 0.000 2.012 273 L HA -0.184 4.156 4.340 0.000 0.000 0.210 273 L C 2.268 179.191 176.870 0.087 0.000 1.073 273 L CA 1.175 56.105 54.840 0.152 0.000 0.748 273 L CB -0.390 41.703 42.059 0.056 0.000 0.891 273 L HN 0.190 nan 8.230 nan 0.000 0.431 274 F N 0.562 120.402 119.950 -0.184 0.000 2.163 274 F HA -0.161 4.366 4.527 0.000 0.000 0.297 274 F C 2.369 178.116 175.800 -0.090 0.000 1.094 274 F CA 1.410 59.300 58.000 -0.184 0.000 1.290 274 F CB -0.092 38.720 39.000 -0.313 0.000 1.017 274 F HN 0.094 nan 8.300 nan 0.000 0.483 275 N N 0.378 119.096 118.700 0.029 0.000 2.176 275 N HA -0.113 4.627 4.740 0.000 0.000 0.187 275 N C 1.465 176.903 175.510 -0.120 0.000 1.043 275 N CA 1.336 54.361 53.050 -0.042 0.000 0.851 275 N CB -0.829 37.677 38.487 0.032 0.000 1.018 275 N HN 0.204 nan 8.380 nan 0.000 0.436 276 N N 0.193 118.829 118.700 -0.106 0.000 2.244 276 N HA -0.084 4.656 4.740 0.000 0.000 0.183 276 N C 0.738 176.002 175.510 -0.411 0.000 1.016 276 N CA 0.842 53.734 53.050 -0.263 0.000 0.866 276 N CB -0.257 38.038 38.487 -0.320 0.000 0.980 276 N HN 0.390 nan 8.380 nan 0.000 0.430 277 Y N 0.353 120.578 120.300 -0.125 0.000 2.555 277 Y HA 0.284 4.834 4.550 0.000 0.000 0.259 277 Y C 0.106 175.887 175.900 -0.198 0.000 1.179 277 Y CA -0.454 57.565 58.100 -0.135 0.000 1.230 277 Y CB 0.189 38.594 38.460 -0.092 0.000 1.146 277 Y HN -0.206 nan 8.280 nan 0.000 0.526 278 K N 0.107 120.402 120.400 -0.175 0.000 3.177 278 K HA -0.239 4.081 4.320 0.000 0.000 0.266 278 K C -0.478 175.926 176.600 -0.326 0.000 0.937 278 K CA 0.155 56.260 56.287 -0.304 0.000 0.702 278 K CB -1.756 30.606 32.500 -0.229 0.000 1.365 278 K HN 0.321 nan 8.250 nan 0.000 0.466 279 C N 1.072 120.178 119.300 -0.323 0.000 2.653 279 C HA 0.054 4.514 4.460 0.000 0.000 0.421 279 C C 1.196 176.064 174.990 -0.202 0.000 1.334 279 C CA -0.425 58.458 59.018 -0.225 0.000 1.885 279 C CB 0.261 27.970 27.740 -0.052 0.000 2.645 279 C HN 0.389 nan 8.230 nan 0.000 0.601 280 E N 1.811 121.942 120.200 -0.114 0.000 2.223 280 E HA 0.417 4.767 4.350 0.000 0.000 0.282 280 E C -0.746 176.119 176.600 0.441 0.000 1.046 280 E CA -0.215 56.281 56.400 0.160 0.000 0.857 280 E CB 0.499 30.340 29.700 0.234 0.000 1.055 280 E HN 0.482 nan 8.360 nan 0.000 0.409 281 L N 6.283 127.776 121.223 0.449 0.000 2.282 281 L HA 0.441 4.781 4.340 0.000 0.000 0.288 281 L C -1.762 175.342 176.870 0.389 0.000 1.033 281 L CA -0.427 54.711 54.840 0.498 0.000 0.807 281 L CB 0.365 42.708 42.059 0.472 0.000 1.209 281 L HN 0.489 nan 8.230 nan 0.000 0.423 282 Y N 5.507 126.126 120.300 0.532 0.000 2.393 282 Y HA 0.660 5.210 4.550 0.000 0.000 0.341 282 Y C -0.250 176.046 175.900 0.659 0.000 0.988 282 Y CA -0.892 57.568 58.100 0.601 0.000 1.078 282 Y CB 1.907 40.724 38.460 0.595 0.000 1.203 282 Y HN 0.313 nan 8.280 nan 0.000 0.453 283 I N 2.925 124.000 120.570 0.842 0.000 2.447 283 I HA 0.293 4.463 4.170 0.000 0.000 0.287 283 I C -0.988 175.459 176.117 0.550 0.000 1.023 283 I CA -0.663 61.006 61.300 0.616 0.000 1.083 283 I CB 1.369 39.592 38.000 0.372 0.000 1.245 283 I HN 0.644 nan 8.210 nan 0.000 0.434 284 C N 5.510 125.068 119.300 0.429 0.000 2.522 284 C HA 0.862 5.322 4.460 0.000 0.000 0.344 284 C C 0.496 175.488 174.990 0.004 0.000 1.104 284 C CA 0.799 59.874 59.018 0.095 0.000 1.317 284 C CB -0.061 27.631 27.740 -0.080 0.000 1.896 284 C HN 1.142 nan 8.230 nan 0.000 0.443 285 G N 5.433 114.129 108.800 -0.174 0.000 2.174 285 G HA2 0.093 4.053 3.960 0.000 0.000 0.070 285 G HA3 0.093 4.053 3.960 0.000 0.000 0.070 285 G C -1.343 173.378 174.900 -0.298 0.000 1.120 285 G CA -0.723 44.183 45.100 -0.323 0.000 1.194 285 G HN 0.625 nan 8.290 nan 0.000 0.435 286 K N 1.522 121.814 120.400 -0.181 0.000 2.448 286 K HA 0.210 4.530 4.320 0.000 0.000 0.278 286 K C 1.282 177.810 176.600 -0.121 0.000 1.009 286 K CA 0.096 56.283 56.287 -0.167 0.000 0.995 286 K CB 1.154 33.549 32.500 -0.176 0.000 0.917 286 K HN 0.598 nan 8.250 nan 0.000 0.481 287 K N 1.059 121.388 120.400 -0.118 0.000 2.148 287 K HA -0.084 4.236 4.320 0.000 0.000 0.204 287 K C 1.894 178.431 176.600 -0.105 0.000 1.050 287 K CA 1.057 57.291 56.287 -0.087 0.000 0.942 287 K CB 0.076 32.524 32.500 -0.086 0.000 0.724 287 K HN 0.385 nan 8.250 nan 0.000 0.446 288 S N 1.620 117.237 115.700 -0.139 0.000 2.368 288 S HA -0.106 4.364 4.470 0.000 0.000 0.225 288 S C 1.900 176.448 174.600 -0.087 0.000 1.030 288 S CA 0.996 59.101 58.200 -0.157 0.000 0.999 288 S CB -0.315 62.787 63.200 -0.162 0.000 0.844 288 S HN 0.219 nan 8.310 nan 0.000 0.459 289 I N 1.690 122.222 120.570 -0.063 0.000 2.231 289 I HA -0.397 3.773 4.170 0.000 0.000 0.251 289 I C 2.560 178.692 176.117 0.025 0.000 1.076 289 I CA 1.478 62.766 61.300 -0.019 0.000 1.347 289 I CB -0.484 37.527 38.000 0.017 0.000 1.038 289 I HN 0.288 nan 8.210 nan 0.000 0.429 290 R N -0.260 120.279 120.500 0.065 0.000 2.113 290 R HA -0.229 4.111 4.340 0.000 0.000 0.231 290 R C 2.395 178.826 176.300 0.218 0.000 1.129 290 R CA 2.082 58.274 56.100 0.153 0.000 0.915 290 R CB -0.823 29.606 30.300 0.215 0.000 0.837 290 R HN 0.227 nan 8.270 nan 0.000 0.430 291 Y N 1.071 121.356 120.300 -0.026 0.000 2.081 291 Y HA -0.266 4.285 4.550 0.000 0.000 0.280 291 Y C 2.459 178.335 175.900 -0.039 0.000 1.163 291 Y CA 1.185 59.267 58.100 -0.029 0.000 1.135 291 Y CB -0.684 37.756 38.460 -0.032 0.000 0.970 291 Y HN 0.089 nan 8.280 nan 0.000 0.498 292 K N -0.261 120.204 120.400 0.107 0.000 2.097 292 K HA -0.127 4.193 4.320 0.000 0.000 0.206 292 K C 1.968 178.570 176.600 0.004 0.000 1.049 292 K CA 1.414 57.710 56.287 0.015 0.000 0.933 292 K CB -0.208 32.259 32.500 -0.055 0.000 0.717 292 K HN 0.126 nan 8.250 nan 0.000 0.442 293 V N 0.988 120.884 119.914 -0.031 0.000 2.379 293 V HA -0.217 3.903 4.120 0.000 0.000 0.245 293 V C 2.343 178.422 176.094 -0.025 0.000 1.044 293 V CA 1.226 63.468 62.300 -0.097 0.000 1.036 293 V CB -0.255 31.500 31.823 -0.114 0.000 0.664 293 V HN 0.376 nan 8.190 nan 0.000 0.453 294 M N -0.097 119.503 119.600 0.000 0.000 2.159 294 M HA -0.144 4.336 4.480 0.000 0.000 0.263 294 M C 2.093 178.374 176.300 -0.033 0.000 1.063 294 M CA 1.664 56.950 55.300 -0.024 0.000 1.110 294 M CB -1.285 31.294 32.600 -0.035 0.000 1.374 294 M HN 0.409 nan 8.290 nan 0.000 0.411 295 D N 0.854 121.243 120.400 -0.018 0.000 2.104 295 D HA -0.123 4.517 4.640 0.000 0.000 0.194 295 D C 1.997 178.318 176.300 0.034 0.000 0.994 295 D CA 1.219 55.218 54.000 -0.001 0.000 0.830 295 D CB -0.145 40.666 40.800 0.019 0.000 0.959 295 D HN 0.372 nan 8.370 nan 0.000 0.452 296 I N 0.195 120.799 120.570 0.057 0.000 2.163 296 I HA -0.288 3.883 4.170 0.000 0.000 0.243 296 I C 2.541 178.688 176.117 0.050 0.000 1.085 296 I CA 0.736 62.073 61.300 0.062 0.000 1.347 296 I CB -0.243 37.780 38.000 0.039 0.000 1.044 296 I HN 0.097 nan 8.210 nan 0.000 0.408 297 L N 0.203 121.441 121.223 0.024 0.000 2.046 297 L HA -0.200 4.140 4.340 0.000 0.000 0.208 297 L C 2.646 179.509 176.870 -0.011 0.000 1.077 297 L CA 1.148 55.969 54.840 -0.033 0.000 0.747 297 L CB -0.687 41.273 42.059 -0.166 0.000 0.896 297 L HN 0.181 nan 8.230 nan 0.000 0.432 298 K N 0.487 120.878 120.400 -0.014 0.000 2.097 298 K HA -0.040 4.280 4.320 0.000 0.000 0.206 298 K C 1.476 178.078 176.600 0.005 0.000 1.049 298 K CA 0.960 57.242 56.287 -0.009 0.000 0.933 298 K CB -0.625 31.860 32.500 -0.026 0.000 0.717 298 K HN 0.470 nan 8.250 nan 0.000 0.442 305 E N 0.323 120.527 120.200 0.007 0.000 2.106 305 E HA -0.072 4.278 4.350 0.000 0.000 0.192 305 E C 1.183 177.784 176.600 0.001 0.000 0.984 305 E CA 1.060 57.461 56.400 0.001 0.000 0.806 305 E CB 0.148 29.845 29.700 -0.006 0.000 0.750 305 E HN 0.298 nan 8.360 nan 0.000 0.458 306 K N 0.524 120.924 120.400 0.001 0.000 2.147 306 K HA -0.095 4.225 4.320 0.000 0.000 0.205 306 K C 1.849 178.452 176.600 0.005 0.000 1.049 306 K CA 1.009 57.292 56.287 -0.006 0.000 0.936 306 K CB -0.002 32.489 32.500 -0.016 0.000 0.722 306 K HN 0.039 nan 8.250 nan 0.000 0.446 307 K N 0.803 121.228 120.400 0.042 0.000 2.103 307 K HA -0.085 4.235 4.320 0.000 0.000 0.204 307 K C 1.898 178.574 176.600 0.127 0.000 1.052 307 K CA 1.016 57.376 56.287 0.122 0.000 0.945 307 K CB 0.046 32.672 32.500 0.209 0.000 0.722 307 K HN 0.042 nan 8.250 nan 0.000 0.443 308 K N 1.079 121.510 120.400 0.051 0.000 2.211 308 K HA -0.086 4.234 4.320 0.000 0.000 0.203 308 K C 1.765 178.333 176.600 -0.054 0.000 1.050 308 K CA 0.963 57.254 56.287 0.007 0.000 0.945 308 K CB 0.091 32.586 32.500 -0.008 0.000 0.732 308 K HN 0.052 nan 8.250 nan 0.000 0.451 309 K N 0.344 120.714 120.400 -0.050 0.000 2.439 309 K HA -0.037 4.283 4.320 0.000 0.000 0.197 309 K C 1.576 178.091 176.600 -0.142 0.000 1.041 309 K CA 0.622 56.852 56.287 -0.095 0.000 0.970 309 K CB 0.178 32.653 32.500 -0.043 0.000 0.773 309 K HN 0.057 nan 8.250 nan 0.000 0.479 310 R N 0.347 120.815 120.500 -0.054 0.000 2.317 310 R HA 0.101 4.441 4.340 0.000 0.000 0.208 310 R C -0.267 176.057 176.300 0.039 0.000 0.914 310 R CA 0.089 56.208 56.100 0.032 0.000 1.060 310 R CB 0.678 31.009 30.300 0.052 0.000 1.015 310 R HN -0.101 nan 8.270 nan 0.000 0.498 311 V N 1.834 121.652 119.914 -0.160 0.000 2.459 311 V HA 0.274 4.394 4.120 0.000 0.000 0.295 311 V C -0.256 175.601 176.094 -0.394 0.000 1.029 311 V CA -0.715 61.524 62.300 -0.101 0.000 0.874 311 V CB 1.715 33.540 31.823 0.004 0.000 0.985 311 V HN 0.216 nan 8.190 nan 0.000 0.438 312 H N 3.028 122.069 119.070 -0.048 0.000 2.667 312 H HA 0.679 5.235 4.556 0.000 0.000 0.353 312 H C -1.362 174.218 175.328 0.419 0.000 1.072 312 H CA -0.582 55.502 56.048 0.059 0.000 1.214 312 H CB 2.524 32.070 29.762 -0.360 0.000 1.600 312 H HN 0.410 nan 8.280 nan 0.000 0.527 313 V N 2.416 122.665 119.914 0.558 0.000 2.638 313 V HA 0.234 4.354 4.120 0.000 0.000 0.306 313 V C -0.176 176.077 176.094 0.264 0.000 1.052 313 V CA -0.677 61.880 62.300 0.429 0.000 0.885 313 V CB 2.474 34.441 31.823 0.240 0.000 0.999 313 V HN 0.790 nan 8.190 nan 0.000 0.424 314 E N 3.287 123.476 120.200 -0.019 0.000 2.409 314 E HA 0.582 4.932 4.350 0.000 0.000 0.259 314 E C -1.321 175.236 176.600 -0.073 0.000 0.932 314 E CA -0.390 55.890 56.400 -0.201 0.000 0.809 314 E CB 1.882 31.118 29.700 -0.774 0.000 1.341 314 E HN 0.664 nan 8.360 nan 0.000 0.405 315 V N 1.674 121.604 119.914 0.025 0.000 2.715 315 V HA 0.836 4.956 4.120 0.000 0.000 0.310 315 V C -0.736 175.417 176.094 0.098 0.000 1.054 315 V CA -0.547 61.743 62.300 -0.015 0.000 0.928 315 V CB 0.669 32.477 31.823 -0.026 0.000 1.007 315 V HN 0.630 nan 8.190 nan 0.000 0.437 316 Y N 0.000 120.274 120.300 -0.043 0.000 2.660 316 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 316 Y CA 0.000 58.076 58.100 -0.040 0.000 1.940 316 Y CB 0.000 38.424 38.460 -0.060 0.000 1.050 316 Y HN 0.000 nan 8.280 nan 0.000 0.758