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 2x5i_1_C DATA FIRST_RESID 1 DATA SEQUENCE GLPVLNTPGS NQFMTSDDFQ SPSAMPQFDV TPHMDIPGEV HNLMEIAEVD DATA SEQUENCE SVVPVNNIKA NLQSMDAYHI EVNTGNYQGE KIFAFQMQPG LESVFKRTLM DATA SEQUENCE GEILNYYAHW SGSIKLTFTF CGSAMATGKL LLAYSPPGAD VPATRKQAML DATA SEQUENCE GTHMIWDIGL QSSCVLCIPW ISQTHYRLVQ QDEYTSAGNV TCWYQTGIVV DATA SEQUENCE PPGTPNKCVV LCFASACNDF SVRMLRDTPF IGQTALLQ 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 L N 1.697 122.916 121.223 -0.006 0.000 2.615 2 L HA 0.406 4.746 4.340 -0.000 0.000 0.271 2 L C -1.760 175.106 176.870 -0.007 0.000 1.183 2 L CA -0.869 53.967 54.840 -0.006 0.000 0.933 2 L CB -0.183 41.872 42.059 -0.007 0.000 1.199 2 L HN 0.229 nan 8.230 nan 0.000 0.487 3 P HA 0.098 nan 4.420 nan 0.000 0.261 3 P C -1.080 176.216 177.300 -0.007 0.000 1.203 3 P CA 0.151 63.247 63.100 -0.006 0.000 0.767 3 P CB 0.561 32.258 31.700 -0.004 0.000 0.785 4 V N 4.875 124.784 119.914 -0.008 0.000 2.769 4 V HA 0.484 4.604 4.120 -0.000 0.000 0.312 4 V C -0.233 175.855 176.094 -0.010 0.000 1.061 4 V CA -0.813 61.481 62.300 -0.010 0.000 0.931 4 V CB 2.351 34.166 31.823 -0.014 0.000 1.010 4 V HN 0.361 nan 8.190 nan 0.000 0.433 5 L N 3.370 124.587 121.223 -0.009 0.000 2.372 5 L HA 0.608 4.948 4.340 -0.000 0.000 0.274 5 L C -0.599 176.265 176.870 -0.010 0.000 0.988 5 L CA -0.467 54.368 54.840 -0.008 0.000 0.833 5 L CB 1.507 43.563 42.059 -0.005 0.000 1.236 5 L HN 0.687 nan 8.230 nan 0.000 0.410 6 N N 2.295 120.989 118.700 -0.012 0.000 2.475 6 N HA 0.225 4.965 4.740 -0.000 0.000 0.267 6 N C -0.221 175.284 175.510 -0.008 0.000 1.169 6 N CA -0.018 53.024 53.050 -0.014 0.000 0.947 6 N CB 1.052 39.530 38.487 -0.015 0.000 1.061 6 N HN 0.614 nan 8.380 nan 0.000 0.466 7 T N -0.905 113.644 114.554 -0.008 0.000 2.922 7 T HA 0.450 4.800 4.350 -0.000 0.000 0.285 7 T C -2.412 172.290 174.700 0.003 0.000 1.005 7 T CA -1.952 60.148 62.100 -0.000 0.000 1.061 7 T CB 1.094 69.964 68.868 0.003 0.000 1.007 7 T HN 0.248 nan 8.240 nan 0.000 0.502 8 P HA 0.273 nan 4.420 nan 0.000 0.265 8 P C 0.872 178.183 177.300 0.018 0.000 1.193 8 P CA 0.610 63.716 63.100 0.011 0.000 0.765 8 P CB 0.365 32.072 31.700 0.011 0.000 0.823 9 G N 1.285 110.098 108.800 0.022 0.000 2.168 9 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.197 9 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.197 9 G C 0.179 175.100 174.900 0.035 0.000 0.997 9 G CA -0.212 44.909 45.100 0.036 0.000 0.658 9 G HN 0.608 nan 8.290 nan 0.000 0.513 10 S N 0.876 116.584 115.700 0.014 0.000 2.580 10 S HA 0.505 4.975 4.470 -0.000 0.000 0.274 10 S C 1.195 175.801 174.600 0.009 0.000 1.329 10 S CA 0.246 58.444 58.200 -0.004 0.000 1.036 10 S CB 0.899 64.089 63.200 -0.017 0.000 0.919 10 S HN 0.537 nan 8.310 nan 0.000 0.515 11 N N 0.024 118.724 118.700 0.000 0.000 2.815 11 N HA -0.195 4.545 4.740 -0.000 0.000 0.247 11 N C 0.222 175.769 175.510 0.061 0.000 1.030 11 N CA 1.408 54.468 53.050 0.017 0.000 0.881 11 N CB -1.036 37.456 38.487 0.008 0.000 1.134 11 N HN 0.918 nan 8.380 nan 0.000 0.582 12 Q N -0.213 119.638 119.800 0.085 0.000 2.316 12 Q HA 0.490 4.830 4.340 -0.000 0.000 0.215 12 Q C -0.554 175.589 176.000 0.237 0.000 1.020 12 Q CA -0.430 55.450 55.803 0.128 0.000 0.970 12 Q CB 0.747 29.542 28.738 0.094 0.000 1.187 12 Q HN 0.145 nan 8.270 nan 0.000 0.546 13 F N 1.366 121.345 119.950 0.050 0.000 2.716 13 F HA 0.408 4.935 4.527 -0.000 0.000 0.354 13 F C -1.611 174.217 175.800 0.046 0.000 1.168 13 F CA -1.389 56.646 58.000 0.059 0.000 1.045 13 F CB 1.519 40.542 39.000 0.039 0.000 1.311 13 F HN 0.686 nan 8.300 nan 0.000 0.477 14 M N 6.013 125.523 119.600 -0.150 0.000 2.080 14 M HA 0.200 4.680 4.480 -0.000 0.000 0.350 14 M C 0.931 176.964 176.300 -0.445 0.000 1.173 14 M CA -0.021 55.094 55.300 -0.308 0.000 1.052 14 M CB 1.461 34.002 32.600 -0.099 0.000 1.577 14 M HN 0.773 nan 8.290 nan 0.000 0.455 15 T N -0.523 113.667 114.554 -0.606 0.000 2.869 15 T HA -0.102 4.248 4.350 -0.000 0.000 0.270 15 T C 1.069 175.668 174.700 -0.168 0.000 1.082 15 T CA 1.619 63.477 62.100 -0.405 0.000 1.123 15 T CB -0.559 68.126 68.868 -0.305 0.000 0.856 15 T HN 0.745 nan 8.240 nan 0.000 0.499 16 S N 0.820 116.424 115.700 -0.160 0.000 2.601 16 S HA 0.276 4.746 4.470 -0.000 0.000 0.244 16 S C 0.114 174.630 174.600 -0.140 0.000 1.001 16 S CA -0.515 57.614 58.200 -0.119 0.000 0.984 16 S CB -0.345 62.791 63.200 -0.106 0.000 0.842 16 S HN 0.756 nan 8.310 nan 0.000 0.474 17 D N 1.080 121.384 120.400 -0.159 0.000 2.289 17 D HA 0.428 5.068 4.640 -0.000 0.000 0.266 17 D C -0.268 175.808 176.300 -0.374 0.000 1.243 17 D CA -0.267 53.544 54.000 -0.315 0.000 1.019 17 D CB 0.025 40.634 40.800 -0.318 0.000 1.126 17 D HN 0.122 nan 8.370 nan 0.000 0.541 18 D N -2.176 117.802 120.400 -0.703 0.000 3.171 18 D HA 0.171 4.811 4.640 -0.000 0.000 0.240 18 D C -1.853 174.172 176.300 -0.459 0.000 1.432 18 D CA -0.363 53.382 54.000 -0.426 0.000 0.892 18 D CB -0.381 40.265 40.800 -0.257 0.000 1.499 18 D HN 0.201 nan 8.370 nan 0.000 0.597 19 F N 0.211 120.180 119.950 0.032 0.000 2.572 19 F HA 0.577 5.103 4.527 -0.000 0.000 0.342 19 F C 1.093 176.904 175.800 0.018 0.000 1.064 19 F CA -0.797 57.217 58.000 0.024 0.000 1.008 19 F CB 0.820 39.837 39.000 0.027 0.000 1.303 19 F HN -0.039 nan 8.300 nan 0.000 0.492 20 Q N 0.210 120.154 119.800 0.240 0.000 2.260 20 Q HA 0.657 4.997 4.340 -0.000 0.000 0.238 20 Q C -0.999 175.063 176.000 0.103 0.000 0.948 20 Q CA -0.665 55.212 55.803 0.124 0.000 0.895 20 Q CB 1.822 30.611 28.738 0.086 0.000 1.218 20 Q HN 0.722 nan 8.270 nan 0.000 0.470 21 S N -0.113 115.624 115.700 0.062 0.000 2.535 21 S HA 0.501 4.971 4.470 -0.000 0.000 0.272 21 S C -2.687 171.925 174.600 0.020 0.000 1.149 21 S CA -1.343 56.880 58.200 0.038 0.000 0.888 21 S CB 0.847 64.071 63.200 0.039 0.000 1.110 21 S HN 0.542 nan 8.310 nan 0.000 0.463 22 P HA 0.206 nan 4.420 nan 0.000 0.265 22 P C -0.309 176.991 177.300 -0.001 0.000 1.193 22 P CA -0.021 63.082 63.100 0.004 0.000 0.765 22 P CB 0.689 32.387 31.700 -0.003 0.000 0.823 23 S N 1.369 117.071 115.700 0.003 0.000 2.523 23 S HA 0.374 4.844 4.470 -0.000 0.000 0.275 23 S C 1.368 175.961 174.600 -0.010 0.000 1.281 23 S CA -0.100 58.098 58.200 -0.003 0.000 1.050 23 S CB 0.370 63.576 63.200 0.010 0.000 0.937 23 S HN 0.541 nan 8.310 nan 0.000 0.492 24 A N 5.171 127.974 122.820 -0.028 0.000 2.168 24 A HA 0.251 4.571 4.320 -0.000 0.000 0.215 24 A C 0.837 178.404 177.584 -0.029 0.000 1.152 24 A CA 0.728 52.746 52.037 -0.032 0.000 0.716 24 A CB -0.284 18.689 19.000 -0.046 0.000 0.794 24 A HN 0.811 nan 8.150 nan 0.000 0.465 25 M N 0.697 120.278 119.600 -0.031 0.000 2.236 25 M HA 0.269 4.749 4.480 -0.000 0.000 0.228 25 M C -2.869 173.470 176.300 0.064 0.000 0.906 25 M CA -1.666 53.630 55.300 -0.005 0.000 0.761 25 M CB 1.633 34.166 32.600 -0.112 0.000 1.439 25 M HN -0.133 nan 8.290 nan 0.000 0.394 26 P HA 0.029 nan 4.420 nan 0.000 0.265 26 P C -0.289 177.069 177.300 0.097 0.000 1.193 26 P CA 0.320 63.460 63.100 0.067 0.000 0.765 26 P CB 0.490 32.215 31.700 0.042 0.000 0.823 27 Q N -0.287 119.567 119.800 0.090 0.000 2.481 27 Q HA -0.235 4.105 4.340 -0.000 0.000 0.272 27 Q C -0.326 175.737 176.000 0.104 0.000 1.157 27 Q CA 0.756 56.605 55.803 0.077 0.000 0.935 27 Q CB -2.440 26.323 28.738 0.043 0.000 1.338 27 Q HN 0.500 nan 8.270 nan 0.000 0.494 28 F N 1.638 121.590 119.950 0.004 0.000 2.495 28 F HA 0.194 4.721 4.527 -0.000 0.000 0.365 28 F C 0.685 176.488 175.800 0.006 0.000 1.090 28 F CA -0.662 57.340 58.000 0.004 0.000 1.235 28 F CB 0.646 39.648 39.000 0.004 0.000 1.119 28 F HN -0.044 nan 8.300 nan 0.000 0.562 29 D N 5.882 125.904 120.400 -0.630 0.000 2.422 29 D HA 0.200 4.840 4.640 -0.000 0.000 0.227 29 D C -0.571 175.427 176.300 -0.503 0.000 1.190 29 D CA -0.165 53.579 54.000 -0.426 0.000 0.905 29 D CB 0.424 41.027 40.800 -0.328 0.000 1.034 29 D HN 0.291 nan 8.370 nan 0.000 0.507 30 V N 3.582 123.406 119.914 -0.150 0.000 2.788 30 V HA -0.015 4.105 4.120 -0.000 0.000 0.307 30 V C 1.082 177.163 176.094 -0.022 0.000 1.069 30 V CA 0.063 62.380 62.300 0.030 0.000 1.173 30 V CB 0.870 32.767 31.823 0.123 0.000 0.925 30 V HN 0.564 nan 8.190 nan 0.000 0.492 31 T N 6.996 121.566 114.554 0.027 0.000 2.902 31 T HA 0.153 4.503 4.350 -0.000 0.000 0.301 31 T C -1.907 172.808 174.700 0.025 0.000 1.012 31 T CA -0.453 61.652 62.100 0.009 0.000 1.151 31 T CB 0.222 69.108 68.868 0.030 0.000 0.946 31 T HN 0.618 nan 8.240 nan 0.000 0.542 32 P HA -0.062 nan 4.420 nan 0.000 0.263 32 P C 0.028 177.369 177.300 0.068 0.000 1.168 32 P CA 0.012 63.137 63.100 0.043 0.000 0.759 32 P CB 0.264 31.979 31.700 0.024 0.000 0.782 33 H N 4.177 123.250 119.070 0.006 0.000 2.764 33 H HA 0.259 4.815 4.556 0.000 0.000 0.341 33 H C -0.673 174.659 175.328 0.006 0.000 1.072 33 H CA 0.136 56.190 56.048 0.009 0.000 1.444 33 H CB 0.484 30.253 29.762 0.012 0.000 1.458 33 H HN 0.353 nan 8.280 nan 0.000 0.572 34 M N 4.537 123.869 119.600 -0.445 0.000 2.321 34 M HA 0.136 4.616 4.480 -0.000 0.000 0.315 34 M C -1.029 175.070 176.300 -0.336 0.000 1.052 34 M CA -0.920 54.245 55.300 -0.226 0.000 0.936 34 M CB 1.225 33.742 32.600 -0.138 0.000 1.639 34 M HN 0.575 nan 8.290 nan 0.000 0.433 35 D N 5.270 125.651 120.400 -0.031 0.000 2.367 35 D HA 0.277 4.917 4.640 -0.000 0.000 0.255 35 D C -0.804 175.488 176.300 -0.014 0.000 1.300 35 D CA 0.248 54.281 54.000 0.054 0.000 0.959 35 D CB -0.012 40.859 40.800 0.118 0.000 1.064 35 D HN 0.470 nan 8.370 nan 0.000 0.509 36 I N 4.488 125.028 120.570 -0.050 0.000 2.385 36 I HA 0.304 4.474 4.170 -0.000 0.000 0.294 36 I C -1.549 174.556 176.117 -0.020 0.000 0.988 36 I CA -2.072 59.202 61.300 -0.044 0.000 1.265 36 I CB 1.182 39.141 38.000 -0.068 0.000 1.388 36 I HN 0.273 nan 8.210 nan 0.000 0.480 37 P HA 0.143 nan 4.420 nan 0.000 0.270 37 P C 0.244 177.532 177.300 -0.019 0.000 1.223 37 P CA 0.109 63.203 63.100 -0.010 0.000 0.785 37 P CB 0.465 32.160 31.700 -0.009 0.000 0.923 38 G N 0.530 109.320 108.800 -0.015 0.000 2.359 38 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.298 38 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.298 38 G C -0.035 174.834 174.900 -0.051 0.000 1.030 38 G CA -0.037 45.048 45.100 -0.026 0.000 1.149 38 G HN 0.741 nan 8.290 nan 0.000 0.512 39 E N -0.460 119.696 120.200 -0.074 0.000 2.301 39 E HA 0.503 4.853 4.350 -0.000 0.000 0.275 39 E C 0.188 176.637 176.600 -0.252 0.000 1.030 39 E CA -0.791 55.513 56.400 -0.160 0.000 0.852 39 E CB 1.079 30.667 29.700 -0.187 0.000 1.060 39 E HN 0.158 nan 8.360 nan 0.000 0.401 40 V N 4.575 124.334 119.914 -0.259 0.000 2.435 40 V HA 0.192 4.312 4.120 -0.000 0.000 0.290 40 V C -0.164 175.741 176.094 -0.316 0.000 1.030 40 V CA -0.330 61.843 62.300 -0.211 0.000 0.881 40 V CB 1.362 33.132 31.823 -0.088 0.000 0.983 40 V HN 0.811 nan 8.190 nan 0.000 0.445 41 H N 1.518 120.596 119.070 0.012 0.000 2.501 41 H HA 0.284 4.840 4.556 -0.000 0.000 0.281 41 H C 0.771 176.107 175.328 0.012 0.000 0.988 41 H CA 0.166 56.221 56.048 0.012 0.000 1.232 41 H CB 0.609 30.377 29.762 0.009 0.000 1.455 41 H HN 0.523 nan 8.280 nan 0.000 0.501 42 N N 0.544 119.324 118.700 0.133 0.000 2.249 42 N HA 0.097 4.837 4.740 -0.000 0.000 0.296 42 N C 0.460 176.009 175.510 0.065 0.000 1.051 42 N CA -0.179 52.921 53.050 0.083 0.000 0.815 42 N CB 1.967 40.497 38.487 0.071 0.000 1.487 42 N HN 0.123 nan 8.380 nan 0.000 0.475 43 L N 1.813 123.077 121.223 0.068 0.000 2.187 43 L HA -0.138 4.202 4.340 -0.000 0.000 0.213 43 L C 2.106 179.025 176.870 0.081 0.000 1.100 43 L CA 0.889 55.778 54.840 0.082 0.000 0.765 43 L CB -0.222 41.919 42.059 0.137 0.000 0.904 43 L HN 0.578 nan 8.230 nan 0.000 0.437 44 M N -0.491 119.152 119.600 0.072 0.000 2.358 44 M HA -0.169 4.311 4.480 -0.000 0.000 0.264 44 M C 1.952 178.286 176.300 0.057 0.000 1.064 44 M CA 1.383 56.731 55.300 0.080 0.000 1.093 44 M CB -0.893 31.753 32.600 0.077 0.000 1.401 44 M HN 0.317 nan 8.290 nan 0.000 0.440 45 E N 0.002 120.232 120.200 0.049 0.000 2.204 45 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 45 E C 1.945 178.557 176.600 0.021 0.000 0.990 45 E CA 0.855 57.276 56.400 0.035 0.000 0.821 45 E CB -0.009 29.716 29.700 0.042 0.000 0.750 45 E HN 0.523 nan 8.360 nan 0.000 0.477 46 I N 0.535 121.122 120.570 0.029 0.000 2.494 46 I HA -0.072 4.098 4.170 -0.000 0.000 0.250 46 I C 2.385 178.508 176.117 0.011 0.000 1.112 46 I CA 0.476 61.789 61.300 0.021 0.000 1.438 46 I CB -0.143 37.880 38.000 0.038 0.000 1.111 46 I HN -0.001 nan 8.210 nan 0.000 0.431 47 A N 0.430 123.264 122.820 0.022 0.000 2.172 47 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 47 A C 1.878 179.410 177.584 -0.087 0.000 1.154 47 A CA 1.211 53.237 52.037 -0.019 0.000 0.701 47 A CB -0.550 18.466 19.000 0.027 0.000 0.789 47 A HN 0.460 nan 8.150 nan 0.000 0.465 48 E N -0.519 119.650 120.200 -0.051 0.000 2.479 48 E HA 0.140 4.490 4.350 -0.000 0.000 0.193 48 E C -0.715 175.843 176.600 -0.069 0.000 1.049 48 E CA -0.238 56.120 56.400 -0.070 0.000 0.870 48 E CB 0.440 30.121 29.700 -0.032 0.000 0.944 48 E HN 0.337 nan 8.360 nan 0.000 0.492 49 V N 2.501 122.380 119.914 -0.058 0.000 2.407 49 V HA 0.065 4.185 4.120 -0.000 0.000 0.278 49 V C 0.204 176.263 176.094 -0.058 0.000 1.037 49 V CA -0.821 61.445 62.300 -0.057 0.000 0.900 49 V CB 1.377 33.178 31.823 -0.037 0.000 0.983 49 V HN 0.069 nan 8.190 nan 0.000 0.459 50 D N 3.317 123.672 120.400 -0.075 0.000 2.472 50 D HA 0.234 4.874 4.640 -0.000 0.000 0.237 50 D C 0.234 176.566 176.300 0.053 0.000 1.141 50 D CA 0.551 54.530 54.000 -0.036 0.000 0.875 50 D CB 1.188 41.901 40.800 -0.145 0.000 1.192 50 D HN 0.742 nan 8.370 nan 0.000 0.450 51 S N -0.387 115.396 115.700 0.139 0.000 2.548 51 S HA 0.380 4.850 4.470 -0.000 0.000 0.276 51 S C -0.479 174.172 174.600 0.085 0.000 1.129 51 S CA -1.054 57.217 58.200 0.118 0.000 0.931 51 S CB 1.292 64.507 63.200 0.025 0.000 1.068 51 S HN 0.138 nan 8.310 nan 0.000 0.480 52 V N 2.502 122.370 119.914 -0.078 0.000 2.617 52 V HA 0.128 4.248 4.120 -0.000 0.000 0.304 52 V C 0.187 176.130 176.094 -0.253 0.000 1.040 52 V CA -0.203 61.823 62.300 -0.456 0.000 1.149 52 V CB 0.320 31.700 31.823 -0.738 0.000 0.914 52 V HN 0.744 nan 8.190 nan 0.000 0.487 53 V N 7.858 127.644 119.914 -0.213 0.000 2.394 53 V HA 0.304 4.424 4.120 -0.000 0.000 0.282 53 V C -1.749 174.354 176.094 0.015 0.000 1.031 53 V CA -1.534 60.715 62.300 -0.086 0.000 0.881 53 V CB 1.822 33.557 31.823 -0.147 0.000 0.982 53 V HN 0.812 nan 8.190 nan 0.000 0.451 54 P HA 0.144 nan 4.420 nan 0.000 0.231 54 P C 0.853 178.005 177.300 -0.245 0.000 1.811 54 P CA 0.029 63.041 63.100 -0.147 0.000 1.051 54 P CB 0.855 32.373 31.700 -0.304 0.000 1.951 55 V N 1.663 121.442 119.914 -0.225 0.000 2.407 55 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 55 V C 1.688 177.685 176.094 -0.162 0.000 1.055 55 V CA 1.792 63.946 62.300 -0.243 0.000 1.049 55 V CB -1.228 30.431 31.823 -0.273 0.000 0.662 55 V HN 0.404 nan 8.190 nan 0.000 0.455 56 N N 2.426 121.035 118.700 -0.152 0.000 3.091 56 N HA -0.013 4.727 4.740 -0.000 0.000 0.301 56 N C 0.472 175.883 175.510 -0.165 0.000 1.325 56 N CA -0.159 52.818 53.050 -0.122 0.000 1.143 56 N CB -0.727 37.705 38.487 -0.091 0.000 1.450 56 N HN 0.578 nan 8.380 nan 0.000 0.542 57 N N 1.609 120.208 118.700 -0.169 0.000 3.243 57 N HA -0.004 4.736 4.740 -0.000 0.000 0.310 57 N C 0.014 175.445 175.510 -0.131 0.000 1.313 57 N CA -0.235 52.707 53.050 -0.181 0.000 1.204 57 N CB -0.431 37.939 38.487 -0.194 0.000 1.483 57 N HN 0.472 nan 8.380 nan 0.000 0.553 58 I N -3.407 117.094 120.570 -0.115 0.000 2.499 58 I HA 0.242 4.412 4.170 -0.000 0.000 0.296 58 I C 1.465 177.528 176.117 -0.090 0.000 0.992 58 I CA -1.054 60.195 61.300 -0.085 0.000 1.297 58 I CB 1.358 39.318 38.000 -0.066 0.000 1.410 58 I HN -0.047 nan 8.210 nan 0.000 0.507 59 K N 3.970 124.328 120.400 -0.071 0.000 2.127 59 K HA -0.283 4.037 4.320 -0.000 0.000 0.212 59 K C 1.799 178.356 176.600 -0.072 0.000 1.050 59 K CA 2.445 58.692 56.287 -0.067 0.000 0.929 59 K CB -0.216 32.254 32.500 -0.050 0.000 0.715 59 K HN 0.923 nan 8.250 nan 0.000 0.457 60 A N 0.159 122.939 122.820 -0.068 0.000 2.168 60 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 60 A C 0.973 178.504 177.584 -0.089 0.000 1.152 60 A CA 1.461 53.458 52.037 -0.067 0.000 0.716 60 A CB -0.271 18.697 19.000 -0.054 0.000 0.794 60 A HN 0.582 nan 8.150 nan 0.000 0.465 61 N N -0.877 117.754 118.700 -0.115 0.000 2.177 61 N HA 0.274 5.014 4.740 -0.000 0.000 0.218 61 N C 0.657 176.052 175.510 -0.192 0.000 1.182 61 N CA -0.168 52.787 53.050 -0.158 0.000 0.882 61 N CB 0.355 38.730 38.487 -0.187 0.000 1.052 61 N HN 0.298 nan 8.380 nan 0.000 0.519 62 L N 0.437 121.565 121.223 -0.159 0.000 2.651 62 L HA -0.110 4.230 4.340 -0.000 0.000 0.236 62 L C 0.823 177.595 176.870 -0.163 0.000 1.173 62 L CA 1.313 56.053 54.840 -0.167 0.000 0.843 62 L CB -0.097 41.885 42.059 -0.127 0.000 0.964 62 L HN 0.317 nan 8.230 nan 0.000 0.454 63 Q N -0.925 118.785 119.800 -0.151 0.000 2.038 63 Q HA 0.155 4.495 4.340 -0.000 0.000 0.240 63 Q C -0.356 175.570 176.000 -0.123 0.000 0.831 63 Q CA -0.167 55.561 55.803 -0.125 0.000 1.068 63 Q CB 1.344 30.030 28.738 -0.087 0.000 1.241 63 Q HN 0.394 nan 8.270 nan 0.000 0.435 64 S N -1.663 113.934 115.700 -0.173 0.000 2.627 64 S HA 0.444 4.914 4.470 -0.000 0.000 0.283 64 S C 0.696 175.149 174.600 -0.246 0.000 1.127 64 S CA -0.744 57.357 58.200 -0.164 0.000 0.863 64 S CB 1.204 64.315 63.200 -0.148 0.000 1.121 64 S HN 0.019 nan 8.310 nan 0.000 0.479 65 M N 1.312 120.796 119.600 -0.195 0.000 2.549 65 M HA 0.004 4.484 4.480 -0.000 0.000 0.260 65 M C 0.630 176.537 176.300 -0.654 0.000 1.076 65 M CA 0.822 56.001 55.300 -0.203 0.000 1.090 65 M CB -1.476 31.116 32.600 -0.014 0.000 1.418 65 M HN 0.691 nan 8.290 nan 0.000 0.486 66 D N 0.750 120.751 120.400 -0.664 0.000 2.310 66 D HA -0.033 4.607 4.640 -0.000 0.000 0.212 66 D C 1.868 177.885 176.300 -0.471 0.000 0.965 66 D CA 0.971 54.533 54.000 -0.730 0.000 0.879 66 D CB 0.106 40.723 40.800 -0.305 0.000 0.921 66 D HN 0.335 nan 8.370 nan 0.000 0.510 67 A N 0.245 122.764 122.820 -0.502 0.000 2.019 67 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 67 A C 1.476 178.777 177.584 -0.470 0.000 1.164 67 A CA 1.032 52.763 52.037 -0.509 0.000 0.644 67 A CB -0.607 17.985 19.000 -0.681 0.000 0.805 67 A HN 0.230 nan 8.150 nan 0.000 0.449 68 Y N -0.641 119.539 120.300 -0.200 0.000 2.510 68 Y HA 0.131 4.681 4.550 -0.000 0.000 0.273 68 Y C 0.868 176.774 175.900 0.010 0.000 1.119 68 Y CA -0.559 57.468 58.100 -0.121 0.000 1.286 68 Y CB -0.525 37.873 38.460 -0.103 0.000 1.061 68 Y HN 0.411 nan 8.280 nan 0.000 0.542 69 H N 1.084 120.170 119.070 0.027 0.000 2.803 69 H HA 0.271 4.827 4.556 -0.000 0.000 0.330 69 H C -0.351 174.971 175.328 -0.009 0.000 1.057 69 H CA -0.034 56.019 56.048 0.009 0.000 1.458 69 H CB 0.750 30.511 29.762 -0.001 0.000 1.470 69 H HN 0.028 nan 8.280 nan 0.000 0.560 70 I N 3.916 124.564 120.570 0.130 0.000 2.595 70 I HA 0.074 4.244 4.170 -0.000 0.000 0.275 70 I C 0.011 176.191 176.117 0.104 0.000 1.092 70 I CA -0.281 61.074 61.300 0.092 0.000 1.145 70 I CB 0.757 38.804 38.000 0.078 0.000 1.276 70 I HN 0.579 nan 8.210 nan 0.000 0.497 71 E N 4.273 124.520 120.200 0.078 0.000 2.415 71 E HA 0.251 4.601 4.350 -0.000 0.000 0.262 71 E C -0.564 176.081 176.600 0.075 0.000 1.038 71 E CA 0.077 56.513 56.400 0.059 0.000 0.921 71 E CB 1.522 31.242 29.700 0.033 0.000 0.950 71 E HN 0.386 nan 8.360 nan 0.000 0.438 72 V N 0.225 120.205 119.914 0.109 0.000 2.733 72 V HA 0.520 4.640 4.120 -0.000 0.000 0.306 72 V C -0.752 175.445 176.094 0.172 0.000 1.084 72 V CA -1.123 61.292 62.300 0.191 0.000 0.905 72 V CB 1.946 33.927 31.823 0.264 0.000 1.010 72 V HN 0.537 nan 8.190 nan 0.000 0.424 73 N N 1.675 120.458 118.700 0.138 0.000 2.381 73 N HA 0.621 5.361 4.740 -0.000 0.000 0.294 73 N C -0.170 175.490 175.510 0.250 0.000 1.216 73 N CA -0.276 52.856 53.050 0.137 0.000 0.803 73 N CB 2.307 40.817 38.487 0.039 0.000 1.372 73 N HN 1.001 nan 8.380 nan 0.000 0.500 74 T N -2.263 112.423 114.554 0.220 0.000 2.899 74 T HA 0.670 5.020 4.350 -0.000 0.000 0.284 74 T C 0.694 175.435 174.700 0.068 0.000 1.004 74 T CA -0.053 62.116 62.100 0.114 0.000 1.043 74 T CB 0.966 69.869 68.868 0.059 0.000 1.013 74 T HN 0.829 nan 8.240 nan 0.000 0.518 75 G N 1.249 109.966 108.800 -0.138 0.000 2.612 75 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.686 75 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.686 75 G C -0.641 173.872 174.900 -0.646 0.000 1.274 75 G CA -0.697 44.185 45.100 -0.364 0.000 0.849 75 G HN 1.043 nan 8.290 nan 0.000 0.595 76 N N 0.062 118.403 118.700 -0.599 0.000 2.452 76 N HA 0.283 5.023 4.740 -0.000 0.000 0.266 76 N C -0.400 174.662 175.510 -0.747 0.000 1.209 76 N CA 0.432 53.179 53.050 -0.505 0.000 0.929 76 N CB 0.082 38.393 38.487 -0.293 0.000 1.063 76 N HN 0.519 nan 8.380 nan 0.000 0.472 77 Y N 0.883 121.068 120.300 -0.192 0.000 2.777 77 Y HA 0.192 4.742 4.550 -0.000 0.000 0.248 77 Y C 0.083 175.996 175.900 0.021 0.000 1.127 77 Y CA -0.633 57.393 58.100 -0.123 0.000 1.149 77 Y CB -0.189 38.107 38.460 -0.273 0.000 1.230 77 Y HN 0.424 nan 8.280 nan 0.000 0.586 78 Q N 0.501 120.365 119.800 0.107 0.000 2.361 78 Q HA 0.426 4.766 4.340 -0.000 0.000 0.276 78 Q C 1.417 177.535 176.000 0.197 0.000 1.022 78 Q CA 1.893 57.788 55.803 0.153 0.000 0.898 78 Q CB 0.662 29.436 28.738 0.061 0.000 1.246 78 Q HN 0.673 nan 8.270 nan 0.000 0.410 79 G N 2.370 111.330 108.800 0.266 0.000 2.205 79 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.261 79 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.261 79 G C -0.333 174.802 174.900 0.392 0.000 0.980 79 G CA 0.347 45.627 45.100 0.299 0.000 0.632 79 G HN 0.560 nan 8.290 nan 0.000 0.533 80 E N 0.546 120.945 120.200 0.332 0.000 2.227 80 E HA 0.408 4.758 4.350 -0.000 0.000 0.282 80 E C 0.080 176.630 176.600 -0.083 0.000 1.015 80 E CA -0.589 55.910 56.400 0.165 0.000 0.823 80 E CB 1.279 31.103 29.700 0.207 0.000 1.081 80 E HN 0.254 nan 8.360 nan 0.000 0.396 81 K N 4.350 124.474 120.400 -0.460 0.000 2.284 81 K HA 0.144 4.464 4.320 -0.000 0.000 0.287 81 K C 0.772 177.006 176.600 -0.610 0.000 1.081 81 K CA -0.186 55.486 56.287 -1.025 0.000 0.910 81 K CB 0.400 32.257 32.500 -1.071 0.000 1.088 81 K HN 0.578 nan 8.250 nan 0.000 0.478 82 I N 4.734 124.904 120.570 -0.667 0.000 2.226 82 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 82 I C 0.542 176.536 176.117 -0.206 0.000 1.100 82 I CA 1.103 62.143 61.300 -0.433 0.000 1.374 82 I CB -0.268 37.403 38.000 -0.549 0.000 1.057 82 I HN 0.584 nan 8.210 nan 0.000 0.413 83 F N -1.122 118.598 119.950 -0.383 0.000 2.842 83 F HA 0.747 5.274 4.527 -0.000 0.000 0.319 83 F C -1.357 174.229 175.800 -0.358 0.000 1.159 83 F CA -1.279 56.558 58.000 -0.271 0.000 0.902 83 F CB 0.593 39.512 39.000 -0.135 0.000 1.311 83 F HN -0.230 nan 8.300 nan 0.000 0.453 84 A N 1.159 124.046 122.820 0.112 0.000 2.583 84 A HA 0.878 5.198 4.320 -0.000 0.000 0.292 84 A C -1.995 175.563 177.584 -0.043 0.000 1.045 84 A CA -0.250 51.684 52.037 -0.171 0.000 0.672 84 A CB 1.248 20.138 19.000 -0.184 0.000 1.283 84 A HN 2.169 nan 8.150 nan 0.000 0.419 85 F N -2.018 118.044 119.950 0.186 0.000 2.799 85 F HA 0.632 5.159 4.527 -0.000 0.000 0.316 85 F C -0.707 175.205 175.800 0.186 0.000 1.155 85 F CA -1.017 57.057 58.000 0.124 0.000 0.916 85 F CB 0.385 39.397 39.000 0.021 0.000 1.294 85 F HN 0.668 nan 8.300 nan 0.000 0.447 86 Q N 1.052 121.143 119.800 0.484 0.000 2.318 86 Q HA 0.507 4.847 4.340 -0.000 0.000 0.222 86 Q C -0.552 175.788 176.000 0.568 0.000 1.003 86 Q CA -0.877 55.174 55.803 0.414 0.000 0.936 86 Q CB 0.805 29.709 28.738 0.275 0.000 1.204 86 Q HN 0.512 nan 8.270 nan 0.000 0.524 87 M N 2.092 121.975 119.600 0.472 0.000 3.266 87 M HA 0.167 4.647 4.480 -0.000 0.000 0.260 87 M C -1.078 175.415 176.300 0.321 0.000 1.319 87 M CA 0.433 56.002 55.300 0.448 0.000 1.412 87 M CB -0.020 32.839 32.600 0.433 0.000 1.113 87 M HN 0.537 nan 8.290 nan 0.000 0.588 88 Q N 0.878 120.860 119.800 0.303 0.000 2.700 88 Q HA 0.256 4.596 4.340 -0.000 0.000 0.249 88 Q C -1.804 174.238 176.000 0.070 0.000 1.033 88 Q CA -1.589 54.319 55.803 0.174 0.000 0.804 88 Q CB 1.226 30.085 28.738 0.201 0.000 1.164 88 Q HN 0.258 nan 8.270 nan 0.000 0.500 89 P HA -0.226 nan 4.420 nan 0.000 0.218 89 P C 0.988 178.200 177.300 -0.147 0.000 1.150 89 P CA 1.587 64.453 63.100 -0.389 0.000 0.841 89 P CB 0.328 31.578 31.700 -0.751 0.000 0.784 90 G N -2.929 105.794 108.800 -0.128 0.000 2.944 90 G HA2 0.060 4.020 3.960 -0.000 0.000 0.223 90 G HA3 0.060 4.020 3.960 -0.000 0.000 0.223 90 G C 1.027 175.994 174.900 0.112 0.000 1.071 90 G CA 0.055 45.166 45.100 0.019 0.000 0.806 90 G HN 0.165 nan 8.290 nan 0.000 0.538 91 L N 0.269 121.554 121.223 0.105 0.000 2.467 91 L HA 0.456 4.796 4.340 -0.000 0.000 0.213 91 L C 0.813 177.753 176.870 0.117 0.000 1.053 91 L CA 0.326 55.245 54.840 0.131 0.000 0.847 91 L CB 0.225 42.364 42.059 0.134 0.000 1.075 91 L HN 0.069 nan 8.230 nan 0.000 0.479 92 E N -0.265 120.010 120.200 0.124 0.000 2.480 92 E HA -0.056 4.294 4.350 -0.000 0.000 0.258 92 E C 1.410 177.997 176.600 -0.022 0.000 0.984 92 E CA 0.817 57.260 56.400 0.072 0.000 0.930 92 E CB 0.818 30.592 29.700 0.124 0.000 0.936 92 E HN 0.398 nan 8.360 nan 0.000 0.466 93 S N 2.881 118.543 115.700 -0.064 0.000 2.419 93 S HA -0.190 4.280 4.470 -0.000 0.000 0.235 93 S C 1.663 176.132 174.600 -0.218 0.000 1.019 93 S CA 1.200 59.330 58.200 -0.118 0.000 0.982 93 S CB -0.339 62.800 63.200 -0.102 0.000 0.789 93 S HN 0.373 nan 8.310 nan 0.000 0.490 94 V N 0.169 119.869 119.914 -0.357 0.000 2.453 94 V HA -0.015 4.105 4.120 -0.000 0.000 0.247 94 V C 2.031 177.753 176.094 -0.619 0.000 1.048 94 V CA 1.593 63.528 62.300 -0.608 0.000 1.049 94 V CB -0.923 30.277 31.823 -1.038 0.000 0.672 94 V HN 0.492 nan 8.190 nan 0.000 0.457 95 F N -0.164 119.651 119.950 -0.226 0.000 2.505 95 F HA 0.212 4.739 4.527 0.000 0.000 0.289 95 F C 2.160 177.881 175.800 -0.131 0.000 1.101 95 F CA 0.270 58.153 58.000 -0.195 0.000 1.446 95 F CB -0.643 38.232 39.000 -0.208 0.000 1.123 95 F HN -0.035 nan 8.300 nan 0.000 0.564 96 K N 0.582 121.014 120.400 0.053 0.000 2.206 96 K HA -0.266 4.054 4.320 -0.000 0.000 0.211 96 K C 1.636 178.203 176.600 -0.055 0.000 1.047 96 K CA 1.787 58.093 56.287 0.032 0.000 0.933 96 K CB 0.014 32.490 32.500 -0.039 0.000 0.721 96 K HN 0.078 nan 8.250 nan 0.000 0.471 97 R N 0.575 121.002 120.500 -0.122 0.000 2.397 97 R HA 0.055 4.395 4.340 -0.000 0.000 0.241 97 R C 0.423 176.701 176.300 -0.036 0.000 0.914 97 R CA 0.621 56.637 56.100 -0.140 0.000 1.071 97 R CB 0.360 30.536 30.300 -0.207 0.000 1.116 97 R HN 0.410 nan 8.270 nan 0.000 0.524 98 T N -1.587 112.970 114.554 0.004 0.000 2.802 98 T HA 0.132 4.482 4.350 -0.000 0.000 0.305 98 T C 1.916 176.632 174.700 0.026 0.000 1.053 98 T CA -0.443 61.669 62.100 0.020 0.000 1.058 98 T CB 1.009 69.901 68.868 0.040 0.000 0.988 98 T HN -0.050 nan 8.240 nan 0.000 0.539 99 L N 0.868 122.103 121.223 0.020 0.000 2.021 99 L HA -0.196 4.144 4.340 -0.000 0.000 0.215 99 L C 2.883 179.773 176.870 0.033 0.000 1.074 99 L CA 2.189 57.047 54.840 0.030 0.000 0.760 99 L CB -0.635 41.433 42.059 0.014 0.000 0.889 99 L HN 0.803 nan 8.230 nan 0.000 0.433 100 M N -0.241 119.352 119.600 -0.013 0.000 2.126 100 M HA -0.174 4.306 4.480 -0.000 0.000 0.259 100 M C 2.193 178.496 176.300 0.006 0.000 1.073 100 M CA 2.474 57.742 55.300 -0.053 0.000 1.103 100 M CB -0.664 31.827 32.600 -0.182 0.000 1.284 100 M HN 0.235 nan 8.290 nan 0.000 0.420 101 G N -0.606 108.192 108.800 -0.002 0.000 2.442 101 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 101 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 101 G C 1.224 176.203 174.900 0.133 0.000 1.141 101 G CA 1.372 46.501 45.100 0.049 0.000 0.763 101 G HN 0.600 nan 8.290 nan 0.000 0.554 102 E N 0.308 120.588 120.200 0.133 0.000 2.160 102 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 102 E C 2.388 179.116 176.600 0.213 0.000 0.991 102 E CA 0.756 57.267 56.400 0.186 0.000 0.810 102 E CB -0.230 29.553 29.700 0.138 0.000 0.742 102 E HN 0.569 nan 8.360 nan 0.000 0.466 103 I N -0.400 120.304 120.570 0.224 0.000 2.480 103 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 103 I C 1.982 178.326 176.117 0.378 0.000 1.124 103 I CA 0.392 61.890 61.300 0.330 0.000 1.444 103 I CB -0.127 38.039 38.000 0.277 0.000 1.098 103 I HN 0.108 nan 8.210 nan 0.000 0.428 104 L N 0.811 122.204 121.223 0.284 0.000 2.187 104 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 104 L C 1.813 178.812 176.870 0.215 0.000 1.100 104 L CA 1.066 56.083 54.840 0.294 0.000 0.765 104 L CB -0.691 41.463 42.059 0.158 0.000 0.904 104 L HN 0.363 nan 8.230 nan 0.000 0.437 105 N N -0.993 117.756 118.700 0.080 0.000 2.571 105 N HA -0.124 4.616 4.740 -0.000 0.000 0.189 105 N C 0.868 176.203 175.510 -0.291 0.000 1.154 105 N CA 0.814 53.774 53.050 -0.151 0.000 0.907 105 N CB 0.174 38.465 38.487 -0.327 0.000 0.977 105 N HN 0.380 nan 8.380 nan 0.000 0.449 106 Y N -0.935 119.310 120.300 -0.092 0.000 2.458 106 Y HA 0.211 4.761 4.550 -0.000 0.000 0.256 106 Y C -0.311 175.225 175.900 -0.606 0.000 1.159 106 Y CA -0.149 57.752 58.100 -0.331 0.000 1.261 106 Y CB 0.253 38.486 38.460 -0.377 0.000 1.119 106 Y HN -0.093 nan 8.280 nan 0.000 0.524 107 Y N -2.246 118.118 120.300 0.106 0.000 2.581 107 Y HA 0.596 5.146 4.550 -0.000 0.000 0.345 107 Y C 0.656 176.586 175.900 0.049 0.000 1.036 107 Y CA -1.049 57.086 58.100 0.059 0.000 1.042 107 Y CB 1.499 40.012 38.460 0.088 0.000 1.289 107 Y HN -0.217 nan 8.280 nan 0.000 0.471 108 A N -0.221 122.695 122.820 0.161 0.000 2.197 108 A HA 0.239 4.559 4.320 -0.000 0.000 0.210 108 A C -0.137 177.680 177.584 0.389 0.000 1.180 108 A CA 0.371 52.501 52.037 0.156 0.000 0.846 108 A CB -0.212 18.785 19.000 -0.005 0.000 0.884 108 A HN 0.844 nan 8.150 nan 0.000 0.487 109 H N -1.135 118.045 119.070 0.183 0.000 2.622 109 H HA 0.504 5.060 4.556 -0.000 0.000 0.363 109 H C -1.011 174.452 175.328 0.225 0.000 1.151 109 H CA -0.971 55.159 56.048 0.136 0.000 1.184 109 H CB 1.503 31.171 29.762 -0.158 0.000 1.643 109 H HN 0.608 nan 8.280 nan 0.000 0.531 110 W N 1.380 122.800 121.300 0.200 0.000 3.118 110 W HA 0.647 5.307 4.660 -0.000 0.000 0.328 110 W C -1.781 174.685 176.519 -0.087 0.000 1.239 110 W CA -1.085 56.257 57.345 -0.005 0.000 1.176 110 W CB 1.641 31.121 29.460 0.034 0.000 1.433 110 W HN 0.576 nan 8.180 nan 0.000 0.562 111 S N 0.725 116.024 115.700 -0.669 0.000 2.552 111 S HA 0.748 5.218 4.470 -0.000 0.000 0.272 111 S C -0.488 173.367 174.600 -1.242 0.000 1.150 111 S CA 0.567 57.854 58.200 -1.522 0.000 0.849 111 S CB 0.988 63.243 63.200 -1.574 0.000 1.113 111 S HN 2.141 nan 8.310 nan 0.000 0.458 112 G N 1.840 110.005 108.800 -1.059 0.000 2.354 112 G HA2 0.227 4.187 3.960 -0.000 0.000 0.582 112 G HA3 0.227 4.187 3.960 -0.000 0.000 0.582 112 G C -0.783 174.454 174.900 0.562 0.000 1.316 112 G CA -0.249 44.789 45.100 -0.103 0.000 0.995 112 G HN 1.073 nan 8.290 nan 0.000 0.573 113 S N -1.042 114.926 115.700 0.448 0.000 2.693 113 S HA 0.832 5.302 4.470 -0.000 0.000 0.276 113 S C 0.239 174.968 174.600 0.215 0.000 1.192 113 S CA -0.380 58.025 58.200 0.341 0.000 0.994 113 S CB 1.060 64.371 63.200 0.184 0.000 1.012 113 S HN 0.636 nan 8.310 nan 0.000 0.550 114 I N 1.137 121.745 120.570 0.063 0.000 2.582 114 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 114 I C -0.625 175.429 176.117 -0.104 0.000 1.066 114 I CA -0.619 60.615 61.300 -0.110 0.000 1.053 114 I CB 2.079 39.964 38.000 -0.190 0.000 1.241 114 I HN 0.335 nan 8.210 nan 0.000 0.421 115 K N 6.608 126.926 120.400 -0.136 0.000 2.292 115 K HA 0.520 4.840 4.320 -0.000 0.000 0.270 115 K C -1.055 175.463 176.600 -0.136 0.000 1.062 115 K CA -0.427 55.795 56.287 -0.109 0.000 0.916 115 K CB 1.188 33.627 32.500 -0.101 0.000 1.166 115 K HN 0.447 nan 8.250 nan 0.000 0.458 116 L N 3.725 124.870 121.223 -0.130 0.000 2.270 116 L HA 0.210 4.550 4.340 -0.000 0.000 0.286 116 L C -0.122 176.472 176.870 -0.460 0.000 1.059 116 L CA -0.396 54.291 54.840 -0.256 0.000 0.839 116 L CB 0.843 42.834 42.059 -0.113 0.000 1.221 116 L HN 0.529 nan 8.230 nan 0.000 0.431 117 T N 2.889 117.212 114.554 -0.384 0.000 2.771 117 T HA 0.482 4.832 4.350 -0.000 0.000 0.291 117 T C -0.407 174.059 174.700 -0.391 0.000 0.954 117 T CA -0.113 61.808 62.100 -0.298 0.000 1.045 117 T CB 0.486 69.287 68.868 -0.111 0.000 0.917 117 T HN 0.051 nan 8.240 nan 0.000 0.484 118 F N 1.723 121.618 119.950 -0.091 0.000 2.458 118 F HA 0.465 4.992 4.527 -0.000 0.000 0.336 118 F C 0.840 176.526 175.800 -0.190 0.000 1.114 118 F CA -0.842 57.090 58.000 -0.114 0.000 0.987 118 F CB 1.774 40.651 39.000 -0.206 0.000 1.130 118 F HN 0.356 nan 8.300 nan 0.000 0.458 119 T N 4.085 118.855 114.554 0.360 0.000 2.792 119 T HA 0.305 4.655 4.350 -0.000 0.000 0.280 119 T C -1.063 174.014 174.700 0.629 0.000 0.990 119 T CA -0.430 61.932 62.100 0.436 0.000 0.960 119 T CB 0.683 69.792 68.868 0.401 0.000 0.939 119 T HN 0.305 nan 8.240 nan 0.000 0.439 120 F N 2.636 122.962 119.950 0.627 0.000 2.445 120 F HA 0.331 4.858 4.527 -0.000 0.000 0.359 120 F C 0.663 176.604 175.800 0.236 0.000 1.101 120 F CA -1.227 57.021 58.000 0.414 0.000 1.177 120 F CB 0.288 39.459 39.000 0.285 0.000 1.110 120 F HN 0.600 nan 8.300 nan 0.000 0.522 121 C N 5.488 124.549 119.300 -0.398 0.000 2.884 121 C HA 0.361 4.821 4.460 -0.000 0.000 0.287 121 C C 1.553 176.204 174.990 -0.563 0.000 1.310 121 C CA -0.127 58.688 59.018 -0.338 0.000 1.725 121 C CB -1.471 26.164 27.740 -0.174 0.000 2.060 121 C HN 1.019 nan 8.230 nan 0.000 0.618 122 G N 1.398 109.416 108.800 -1.304 0.000 2.529 122 G HA2 0.356 4.316 3.960 -0.000 0.000 0.277 122 G HA3 0.356 4.316 3.960 -0.000 0.000 0.277 122 G C 0.387 175.137 174.900 -0.249 0.000 1.383 122 G CA 0.260 44.871 45.100 -0.814 0.000 1.050 122 G HN 0.559 nan 8.290 nan 0.000 0.526 123 S N -1.583 114.105 115.700 -0.020 0.000 2.645 123 S HA 0.467 4.937 4.470 -0.000 0.000 0.266 123 S C 1.431 176.113 174.600 0.137 0.000 1.258 123 S CA 0.197 58.426 58.200 0.049 0.000 0.990 123 S CB 1.466 64.696 63.200 0.050 0.000 0.967 123 S HN 1.271 nan 8.310 nan 0.000 0.556 124 A N 0.605 123.486 122.820 0.101 0.000 2.209 124 A HA 0.079 4.399 4.320 -0.000 0.000 0.212 124 A C 1.761 179.406 177.584 0.102 0.000 1.158 124 A CA 0.654 52.758 52.037 0.112 0.000 0.742 124 A CB -0.668 18.378 19.000 0.077 0.000 0.790 124 A HN 0.737 nan 8.150 nan 0.000 0.472 125 M N -0.697 118.960 119.600 0.095 0.000 2.516 125 M HA 0.259 4.739 4.480 -0.000 0.000 0.259 125 M C 1.140 177.487 176.300 0.079 0.000 1.146 125 M CA 0.075 55.418 55.300 0.072 0.000 1.122 125 M CB -1.240 31.392 32.600 0.054 0.000 1.341 125 M HN 0.338 nan 8.290 nan 0.000 0.478 126 A N 1.728 124.632 122.820 0.139 0.000 2.440 126 A HA 0.446 4.766 4.320 -0.000 0.000 0.251 126 A C 0.649 178.243 177.584 0.016 0.000 1.089 126 A CA 0.045 52.167 52.037 0.141 0.000 0.779 126 A CB -0.085 19.122 19.000 0.344 0.000 1.022 126 A HN 0.478 nan 8.150 nan 0.000 0.492 127 T N -0.779 113.725 114.554 -0.083 0.000 2.887 127 T HA 0.903 5.253 4.350 -0.000 0.000 0.292 127 T C -0.136 174.411 174.700 -0.255 0.000 1.087 127 T CA -0.156 61.833 62.100 -0.185 0.000 1.009 127 T CB 1.878 70.686 68.868 -0.099 0.000 1.203 127 T HN 2.312 nan 8.240 nan 0.000 0.518 128 G N 0.405 109.023 108.800 -0.304 0.000 2.328 128 G HA2 0.486 4.446 3.960 -0.000 0.000 0.299 128 G HA3 0.486 4.446 3.960 -0.000 0.000 0.299 128 G C -2.263 172.451 174.900 -0.310 0.000 1.435 128 G CA -1.091 43.848 45.100 -0.268 0.000 0.865 128 G HN 0.772 nan 8.290 nan 0.000 0.601 129 K N 0.322 120.610 120.400 -0.186 0.000 2.507 129 K HA 0.616 4.936 4.320 -0.000 0.000 0.252 129 K C -0.711 175.843 176.600 -0.077 0.000 0.943 129 K CA -0.600 55.595 56.287 -0.153 0.000 0.808 129 K CB 2.399 34.867 32.500 -0.053 0.000 1.142 129 K HN 0.371 nan 8.250 nan 0.000 0.426 130 L N 3.293 124.453 121.223 -0.104 0.000 2.330 130 L HA 0.566 4.906 4.340 -0.000 0.000 0.271 130 L C -0.628 176.289 176.870 0.079 0.000 1.013 130 L CA -1.170 53.649 54.840 -0.035 0.000 0.816 130 L CB 1.591 43.593 42.059 -0.094 0.000 1.287 130 L HN 0.460 nan 8.230 nan 0.000 0.435 131 L N 3.712 124.980 121.223 0.075 0.000 2.277 131 L HA 0.463 4.803 4.340 -0.000 0.000 0.284 131 L C -1.048 175.895 176.870 0.121 0.000 1.028 131 L CA -0.456 54.465 54.840 0.135 0.000 0.835 131 L CB 0.752 42.880 42.059 0.114 0.000 1.215 131 L HN 0.519 nan 8.230 nan 0.000 0.425 132 L N 5.987 127.298 121.223 0.148 0.000 2.259 132 L HA 0.603 4.943 4.340 -0.000 0.000 0.288 132 L C 0.279 177.280 176.870 0.219 0.000 1.051 132 L CA -0.132 54.778 54.840 0.116 0.000 0.824 132 L CB 1.041 43.198 42.059 0.163 0.000 1.206 132 L HN 0.657 nan 8.230 nan 0.000 0.429 133 A N 3.389 126.330 122.820 0.202 0.000 2.337 133 A HA 0.712 5.032 4.320 -0.000 0.000 0.331 133 A C -1.588 176.161 177.584 0.275 0.000 1.137 133 A CA -0.423 51.760 52.037 0.243 0.000 0.807 133 A CB 1.300 20.394 19.000 0.157 0.000 1.250 133 A HN 0.571 nan 8.150 nan 0.000 0.468 134 Y N 1.059 121.447 120.300 0.146 0.000 2.346 134 Y HA 0.595 5.145 4.550 -0.000 0.000 0.332 134 Y C -0.776 175.185 175.900 0.102 0.000 0.985 134 Y CA -0.793 57.387 58.100 0.134 0.000 1.112 134 Y CB 1.862 40.415 38.460 0.155 0.000 1.170 134 Y HN 0.462 nan 8.280 nan 0.000 0.447 135 S N 9.066 124.474 115.700 -0.487 0.000 2.474 135 S HA 0.489 4.959 4.470 -0.000 0.000 0.321 135 S C -2.729 171.484 174.600 -0.645 0.000 1.080 135 S CA -1.336 56.577 58.200 -0.478 0.000 1.106 135 S CB 1.345 64.435 63.200 -0.184 0.000 0.984 135 S HN 0.518 nan 8.310 nan 0.000 0.464 136 P HA 0.241 nan 4.420 nan 0.000 0.270 136 P C -2.460 174.731 177.300 -0.183 0.000 1.223 136 P CA -1.052 61.828 63.100 -0.367 0.000 0.785 136 P CB -0.326 31.236 31.700 -0.229 0.000 0.923 137 P HA 0.117 nan 4.420 nan 0.000 0.267 137 P C 0.888 178.148 177.300 -0.067 0.000 1.201 137 P CA 0.972 64.035 63.100 -0.062 0.000 0.775 137 P CB 0.151 31.820 31.700 -0.053 0.000 0.854 138 G N -0.457 108.317 108.800 -0.044 0.000 3.288 138 G HA2 0.105 4.065 3.960 -0.000 0.000 0.195 138 G HA3 0.105 4.065 3.960 -0.000 0.000 0.195 138 G C -0.016 174.867 174.900 -0.028 0.000 1.093 138 G CA 0.236 45.312 45.100 -0.039 0.000 0.852 138 G HN 0.847 nan 8.290 nan 0.000 0.453 139 A N 0.127 122.928 122.820 -0.031 0.000 2.387 139 A HA 0.724 5.044 4.320 -0.000 0.000 0.298 139 A C -0.713 176.864 177.584 -0.011 0.000 1.165 139 A CA -0.229 51.794 52.037 -0.022 0.000 0.814 139 A CB 0.885 19.866 19.000 -0.032 0.000 1.357 139 A HN 0.160 nan 8.150 nan 0.000 0.443 140 D N 0.192 120.590 120.400 -0.004 0.000 2.368 140 D HA 0.277 4.917 4.640 -0.000 0.000 0.240 140 D C 0.181 176.489 176.300 0.014 0.000 1.169 140 D CA 0.204 54.210 54.000 0.010 0.000 0.906 140 D CB 0.912 41.720 40.800 0.013 0.000 1.187 140 D HN 0.186 nan 8.370 nan 0.000 0.435 141 V N 2.834 122.766 119.914 0.030 0.000 2.673 141 V HA 0.009 4.129 4.120 -0.000 0.000 0.303 141 V C -1.871 174.263 176.094 0.068 0.000 1.046 141 V CA -0.927 61.401 62.300 0.046 0.000 1.126 141 V CB 0.100 31.955 31.823 0.054 0.000 0.934 141 V HN 0.428 nan 8.190 nan 0.000 0.487 142 P HA 0.056 nan 4.420 nan 0.000 0.258 142 P C 0.287 177.736 177.300 0.248 0.000 1.187 142 P CA 0.424 63.591 63.100 0.111 0.000 0.767 142 P CB 0.612 32.383 31.700 0.118 0.000 0.770 143 A N 3.179 126.088 122.820 0.148 0.000 2.081 143 A HA 0.125 4.445 4.320 -0.000 0.000 0.214 143 A C 0.993 178.742 177.584 0.275 0.000 1.158 143 A CA 1.272 53.436 52.037 0.212 0.000 0.724 143 A CB -0.311 18.748 19.000 0.099 0.000 0.826 143 A HN 0.527 nan 8.150 nan 0.000 0.463 144 T N -4.961 109.559 114.554 -0.057 0.000 2.907 144 T HA 0.483 4.833 4.350 -0.000 0.000 0.290 144 T C 0.572 174.587 174.700 -1.141 0.000 1.066 144 T CA -0.499 61.369 62.100 -0.388 0.000 1.012 144 T CB 1.754 70.492 68.868 -0.218 0.000 1.184 144 T HN 0.144 nan 8.240 nan 0.000 0.522 145 R N 0.385 120.119 120.500 -1.277 0.000 2.115 145 R HA -0.030 4.310 4.340 -0.000 0.000 0.230 145 R C 2.276 178.119 176.300 -0.760 0.000 1.111 145 R CA 1.420 56.702 56.100 -1.362 0.000 0.976 145 R CB -0.214 29.660 30.300 -0.710 0.000 0.870 145 R HN 0.773 nan 8.270 nan 0.000 0.445 146 K N 0.457 120.564 120.400 -0.488 0.000 2.057 146 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 146 K C 1.938 178.354 176.600 -0.307 0.000 1.049 146 K CA 1.762 57.854 56.287 -0.325 0.000 0.931 146 K CB 0.024 32.394 32.500 -0.217 0.000 0.714 146 K HN 0.319 nan 8.250 nan 0.000 0.440 147 Q N -0.238 119.378 119.800 -0.307 0.000 2.079 147 Q HA -0.116 4.223 4.340 -0.000 0.000 0.200 147 Q C 2.160 178.022 176.000 -0.230 0.000 0.974 147 Q CA 1.427 57.099 55.803 -0.218 0.000 0.840 147 Q CB -0.134 28.509 28.738 -0.158 0.000 0.898 147 Q HN 0.420 nan 8.270 nan 0.000 0.430 148 A N 1.431 124.046 122.820 -0.342 0.000 1.930 148 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 148 A C 2.030 179.442 177.584 -0.286 0.000 1.175 148 A CA 1.178 53.062 52.037 -0.256 0.000 0.627 148 A CB -0.579 18.233 19.000 -0.314 0.000 0.815 148 A HN 0.416 nan 8.150 nan 0.000 0.443 149 M N -0.285 119.054 119.600 -0.434 0.000 2.358 149 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 149 M C 1.335 177.378 176.300 -0.427 0.000 1.064 149 M CA 1.498 56.434 55.300 -0.606 0.000 1.093 149 M CB -0.476 31.806 32.600 -0.530 0.000 1.401 149 M HN 0.407 nan 8.290 nan 0.000 0.440 150 L N 0.180 121.267 121.223 -0.227 0.000 2.376 150 L HA 0.065 4.405 4.340 -0.000 0.000 0.219 150 L C 1.527 178.377 176.870 -0.034 0.000 1.133 150 L CA 0.250 55.026 54.840 -0.108 0.000 0.816 150 L CB -0.750 41.249 42.059 -0.099 0.000 0.933 150 L HN 0.359 nan 8.230 nan 0.000 0.449 151 G N -1.084 107.698 108.800 -0.031 0.000 2.557 151 G HA2 0.236 4.196 3.960 -0.000 0.000 0.302 151 G HA3 0.236 4.196 3.960 -0.000 0.000 0.302 151 G C -0.427 174.579 174.900 0.176 0.000 1.311 151 G CA -0.382 44.731 45.100 0.022 0.000 1.030 151 G HN -0.086 nan 8.290 nan 0.000 0.509 152 T N 1.686 116.336 114.554 0.159 0.000 2.759 152 T HA 0.210 4.560 4.350 -0.000 0.000 0.273 152 T C 0.118 174.994 174.700 0.293 0.000 0.938 152 T CA 0.414 62.652 62.100 0.229 0.000 1.197 152 T CB -0.805 68.243 68.868 0.301 0.000 0.887 152 T HN 0.632 nan 8.240 nan 0.000 0.540 153 H N 1.871 121.006 119.070 0.109 0.000 2.797 153 H HA 0.786 5.342 4.556 -0.000 0.000 0.362 153 H C -0.933 174.463 175.328 0.114 0.000 1.183 153 H CA -1.917 54.199 56.048 0.114 0.000 1.197 153 H CB 1.541 31.344 29.762 0.068 0.000 1.835 153 H HN 0.454 nan 8.280 nan 0.000 0.567 154 M N 1.951 121.642 119.600 0.152 0.000 2.213 154 M HA 0.408 4.888 4.480 -0.000 0.000 0.286 154 M C -2.026 174.388 176.300 0.190 0.000 1.008 154 M CA -0.421 54.941 55.300 0.102 0.000 0.937 154 M CB 0.945 33.631 32.600 0.143 0.000 1.600 154 M HN 0.571 nan 8.290 nan 0.000 0.450 155 I N 5.050 125.719 120.570 0.166 0.000 2.281 155 I HA 0.198 4.368 4.170 -0.000 0.000 0.293 155 I C -1.164 175.103 176.117 0.250 0.000 1.085 155 I CA -0.263 61.157 61.300 0.199 0.000 1.257 155 I CB 0.298 38.391 38.000 0.154 0.000 1.430 155 I HN 0.750 nan 8.210 nan 0.000 0.489 156 W N 8.368 129.703 121.300 0.059 0.000 2.335 156 W HA 0.266 4.926 4.660 -0.000 0.000 0.306 156 W C -0.447 176.088 176.519 0.027 0.000 1.216 156 W CA -1.061 56.318 57.345 0.057 0.000 1.237 156 W CB 0.633 30.140 29.460 0.079 0.000 1.243 156 W HN 0.403 nan 8.180 nan 0.000 0.493 157 D N 6.284 126.820 120.400 0.227 0.000 2.392 157 D HA 0.260 4.900 4.640 -0.000 0.000 0.228 157 D C -0.104 176.125 176.300 -0.119 0.000 1.074 157 D CA -0.334 53.639 54.000 -0.044 0.000 0.838 157 D CB 0.494 41.321 40.800 0.044 0.000 1.067 157 D HN 0.324 nan 8.370 nan 0.000 0.511 158 I N 3.598 123.885 120.570 -0.472 0.000 2.618 158 I HA 0.419 4.589 4.170 -0.000 0.000 0.284 158 I C 1.352 177.405 176.117 -0.108 0.000 1.146 158 I CA 0.432 61.501 61.300 -0.385 0.000 1.425 158 I CB 0.778 38.297 38.000 -0.802 0.000 1.383 158 I HN 0.541 nan 8.210 nan 0.000 0.562 159 G N 4.404 113.240 108.800 0.059 0.000 2.604 159 G HA2 0.289 4.249 3.960 -0.000 0.000 0.242 159 G HA3 0.289 4.249 3.960 -0.000 0.000 0.242 159 G C 0.299 175.276 174.900 0.128 0.000 1.208 159 G CA -0.705 44.440 45.100 0.075 0.000 0.912 159 G HN 0.445 nan 8.290 nan 0.000 0.502 160 L N 0.394 121.681 121.223 0.106 0.000 2.042 160 L HA -0.026 4.314 4.340 -0.000 0.000 0.210 160 L C 1.000 177.948 176.870 0.129 0.000 1.076 160 L CA 0.937 55.840 54.840 0.105 0.000 0.749 160 L CB -0.334 41.771 42.059 0.077 0.000 0.893 160 L HN 0.275 nan 8.230 nan 0.000 0.432 161 Q N 0.738 120.623 119.800 0.142 0.000 2.348 161 Q HA 0.033 4.373 4.340 -0.000 0.000 0.251 161 Q C 1.397 177.541 176.000 0.241 0.000 1.113 161 Q CA 0.411 56.306 55.803 0.153 0.000 0.902 161 Q CB 1.078 29.895 28.738 0.133 0.000 1.333 161 Q HN 0.362 nan 8.270 nan 0.000 0.457 162 S N 1.248 117.087 115.700 0.232 0.000 2.359 162 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 162 S C 0.904 175.732 174.600 0.380 0.000 1.035 162 S CA 0.636 59.038 58.200 0.336 0.000 1.018 162 S CB 0.147 63.497 63.200 0.250 0.000 0.876 162 S HN 0.374 nan 8.310 nan 0.000 0.448 163 S N 0.156 115.954 115.700 0.164 0.000 2.646 163 S HA 0.619 5.089 4.470 -0.000 0.000 0.276 163 S C -0.412 174.066 174.600 -0.203 0.000 1.222 163 S CA -0.556 57.635 58.200 -0.016 0.000 1.014 163 S CB 1.368 64.542 63.200 -0.044 0.000 0.991 163 S HN 0.680 nan 8.310 nan 0.000 0.533 164 C N 2.469 121.475 119.300 -0.490 0.000 2.701 164 C HA 0.630 5.090 4.460 -0.000 0.000 0.336 164 C C -1.022 173.798 174.990 -0.282 0.000 1.123 164 C CA -0.420 58.290 59.018 -0.513 0.000 1.326 164 C CB 0.021 27.043 27.740 -1.196 0.000 1.833 164 C HN 0.663 nan 8.230 nan 0.000 0.473 165 V N 6.219 126.052 119.914 -0.135 0.000 2.439 165 V HA 0.475 4.595 4.120 -0.000 0.000 0.282 165 V C -0.135 175.970 176.094 0.018 0.000 1.039 165 V CA -0.438 61.819 62.300 -0.071 0.000 0.913 165 V CB 1.436 33.218 31.823 -0.068 0.000 0.983 165 V HN 0.722 nan 8.190 nan 0.000 0.460 166 L N 6.364 127.630 121.223 0.071 0.000 2.335 166 L HA 0.497 4.837 4.340 -0.000 0.000 0.268 166 L C -0.180 176.738 176.870 0.079 0.000 1.037 166 L CA -0.005 54.926 54.840 0.153 0.000 0.895 166 L CB 0.616 42.891 42.059 0.359 0.000 1.266 166 L HN 0.805 nan 8.230 nan 0.000 0.439 167 C N 6.339 125.665 119.300 0.043 0.000 2.555 167 C HA 0.386 4.846 4.460 -0.000 0.000 0.385 167 C C 0.713 175.701 174.990 -0.003 0.000 1.296 167 C CA -0.734 58.291 59.018 0.011 0.000 1.757 167 C CB -1.306 26.442 27.740 0.014 0.000 2.445 167 C HN 0.700 nan 8.230 nan 0.000 0.571 168 I N 10.240 130.770 120.570 -0.066 0.000 2.294 168 I HA 0.224 4.394 4.170 -0.000 0.000 0.295 168 I C -1.524 174.524 176.117 -0.115 0.000 1.098 168 I CA -1.299 59.858 61.300 -0.239 0.000 1.277 168 I CB 0.547 38.309 38.000 -0.396 0.000 1.434 168 I HN 0.559 nan 8.210 nan 0.000 0.498 169 P HA -0.142 nan 4.420 nan 0.000 0.269 169 P C -0.601 176.785 177.300 0.143 0.000 1.209 169 P CA -0.278 62.877 63.100 0.092 0.000 0.776 169 P CB 0.761 32.528 31.700 0.111 0.000 0.876 170 W N 5.772 127.091 121.300 0.031 0.000 2.497 170 W HA 0.289 4.949 4.660 -0.000 0.000 0.354 170 W C -1.197 175.327 176.519 0.008 0.000 1.111 170 W CA -0.376 56.980 57.345 0.017 0.000 1.510 170 W CB -0.280 29.165 29.460 -0.024 0.000 1.466 170 W HN 0.238 nan 8.180 nan 0.000 0.409 171 I N 6.034 126.425 120.570 -0.300 0.000 2.578 171 I HA 0.031 4.201 4.170 -0.000 0.000 0.284 171 I C 0.374 176.205 176.117 -0.477 0.000 1.156 171 I CA -0.041 61.109 61.300 -0.250 0.000 1.165 171 I CB 0.415 38.396 38.000 -0.032 0.000 1.567 171 I HN 0.140 nan 8.210 nan 0.000 0.546 172 S N 2.292 117.525 115.700 -0.778 0.000 2.648 172 S HA 0.341 4.811 4.470 -0.000 0.000 0.305 172 S C 0.937 175.324 174.600 -0.355 0.000 1.094 172 S CA -0.592 57.188 58.200 -0.700 0.000 0.983 172 S CB 1.736 64.229 63.200 -1.179 0.000 1.101 172 S HN 0.635 nan 8.310 nan 0.000 0.514 173 Q N 1.141 120.765 119.800 -0.294 0.000 2.033 173 Q HA 0.072 4.412 4.340 -0.000 0.000 0.196 173 Q C 0.749 176.640 176.000 -0.181 0.000 0.970 173 Q CA 1.084 56.763 55.803 -0.206 0.000 0.828 173 Q CB -1.071 27.544 28.738 -0.204 0.000 0.895 173 Q HN 0.714 nan 8.270 nan 0.000 0.440 174 T N -1.755 112.706 114.554 -0.156 0.000 2.899 174 T HA 0.154 4.504 4.350 -0.000 0.000 0.284 174 T C 0.716 175.410 174.700 -0.009 0.000 1.004 174 T CA -0.598 61.455 62.100 -0.079 0.000 1.043 174 T CB 0.951 69.823 68.868 0.008 0.000 1.013 174 T HN 0.155 nan 8.240 nan 0.000 0.518 175 H N 0.186 119.279 119.070 0.037 0.000 2.423 175 H HA 0.076 4.632 4.556 -0.000 0.000 0.297 175 H C -0.103 175.008 175.328 -0.363 0.000 1.075 175 H CA 1.324 57.288 56.048 -0.140 0.000 1.342 175 H CB 0.030 29.639 29.762 -0.256 0.000 1.395 175 H HN 0.585 nan 8.280 nan 0.000 0.530 176 Y N -0.600 119.748 120.300 0.080 0.000 2.633 176 Y HA 0.492 5.042 4.550 -0.000 0.000 0.339 176 Y C 0.301 176.154 175.900 -0.078 0.000 1.045 176 Y CA -0.893 57.142 58.100 -0.108 0.000 1.098 176 Y CB 1.702 40.044 38.460 -0.197 0.000 1.296 176 Y HN -0.249 nan 8.280 nan 0.000 0.494 177 R N 0.654 121.118 120.500 -0.060 0.000 2.808 177 R HA 0.609 4.949 4.340 -0.000 0.000 0.272 177 R C -1.645 174.699 176.300 0.073 0.000 0.995 177 R CA -1.041 54.983 56.100 -0.126 0.000 0.917 177 R CB 2.064 32.140 30.300 -0.373 0.000 1.217 177 R HN 0.525 nan 8.270 nan 0.000 0.471 178 L N 2.347 123.737 121.223 0.278 0.000 2.371 178 L HA 0.142 4.482 4.340 -0.000 0.000 0.272 178 L C 1.880 179.122 176.870 0.619 0.000 1.124 178 L CA -0.389 54.704 54.840 0.422 0.000 0.816 178 L CB 1.329 43.569 42.059 0.302 0.000 1.129 178 L HN 0.633 nan 8.230 nan 0.000 0.448 179 V N -0.015 120.229 119.914 0.551 0.000 2.515 179 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 179 V C 1.373 177.611 176.094 0.240 0.000 1.058 179 V CA 1.035 63.542 62.300 0.345 0.000 1.064 179 V CB -0.601 31.357 31.823 0.224 0.000 0.675 179 V HN 0.886 nan 8.190 nan 0.000 0.461 180 Q N 1.203 121.141 119.800 0.229 0.000 2.938 180 Q HA 0.218 4.558 4.340 -0.000 0.000 0.343 180 Q C 0.406 176.527 176.000 0.202 0.000 1.185 180 Q CA 0.089 55.994 55.803 0.170 0.000 0.939 180 Q CB -1.087 27.726 28.738 0.126 0.000 1.480 180 Q HN 0.777 nan 8.270 nan 0.000 0.442 181 Q N 1.384 121.335 119.800 0.251 0.000 2.304 181 Q HA -0.044 4.296 4.340 -0.000 0.000 0.315 181 Q C -0.417 175.700 176.000 0.195 0.000 1.075 181 Q CA 1.055 57.015 55.803 0.261 0.000 0.988 181 Q CB 0.444 29.366 28.738 0.307 0.000 1.146 181 Q HN 0.584 nan 8.270 nan 0.000 0.383 182 D N 0.152 120.665 120.400 0.188 0.000 2.650 182 D HA 0.091 4.731 4.640 -0.000 0.000 0.255 182 D C 0.382 176.775 176.300 0.155 0.000 1.135 182 D CA -0.669 53.426 54.000 0.159 0.000 1.099 182 D CB 0.349 41.243 40.800 0.158 0.000 1.273 182 D HN 0.384 nan 8.370 nan 0.000 0.628 183 E N -1.261 119.023 120.200 0.140 0.000 2.150 183 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 183 E C 1.599 178.278 176.600 0.131 0.000 0.985 183 E CA 1.099 57.571 56.400 0.121 0.000 0.814 183 E CB -0.463 29.300 29.700 0.105 0.000 0.752 183 E HN 0.539 nan 8.360 nan 0.000 0.466 184 Y N 0.981 121.308 120.300 0.045 0.000 2.145 184 Y HA -0.159 4.391 4.550 -0.000 0.000 0.286 184 Y C 1.691 177.606 175.900 0.025 0.000 1.145 184 Y CA 2.090 60.207 58.100 0.029 0.000 1.148 184 Y CB -0.502 37.975 38.460 0.028 0.000 0.981 184 Y HN 0.127 nan 8.280 nan 0.000 0.507 185 T N -1.197 113.376 114.554 0.032 0.000 3.327 185 T HA 0.226 4.576 4.350 -0.000 0.000 0.241 185 T C 0.428 175.141 174.700 0.020 0.000 0.907 185 T CA 0.107 62.178 62.100 -0.048 0.000 0.931 185 T CB -0.586 68.344 68.868 0.103 0.000 1.112 185 T HN 0.232 nan 8.240 nan 0.000 0.589 186 S N 0.198 115.895 115.700 -0.004 0.000 2.568 186 S HA 0.519 4.989 4.470 -0.000 0.000 0.282 186 S C 1.307 175.931 174.600 0.039 0.000 1.338 186 S CA -0.039 58.194 58.200 0.054 0.000 1.045 186 S CB 0.432 63.652 63.200 0.034 0.000 0.873 186 S HN 0.687 nan 8.310 nan 0.000 0.516 187 A N 3.121 126.025 122.820 0.139 0.000 2.192 187 A HA 0.662 4.982 4.320 -0.000 0.000 0.208 187 A C 1.100 178.824 177.584 0.232 0.000 1.220 187 A CA 0.691 52.834 52.037 0.176 0.000 0.900 187 A CB -0.610 18.597 19.000 0.345 0.000 0.937 187 A HN 1.904 nan 8.150 nan 0.000 0.487 188 G N -0.195 108.721 108.800 0.193 0.000 2.362 188 G HA2 0.203 4.163 3.960 -0.000 0.000 0.517 188 G HA3 0.203 4.163 3.960 -0.000 0.000 0.517 188 G C -0.904 174.137 174.900 0.235 0.000 1.256 188 G CA -0.186 44.997 45.100 0.138 0.000 1.027 188 G HN 1.370 nan 8.290 nan 0.000 0.491 189 N N -2.216 116.590 118.700 0.176 0.000 2.509 189 N HA 0.731 5.471 4.740 -0.000 0.000 0.280 189 N C -1.185 174.482 175.510 0.262 0.000 1.306 189 N CA -0.672 52.515 53.050 0.228 0.000 0.782 189 N CB 2.344 40.903 38.487 0.120 0.000 1.493 189 N HN 0.944 nan 8.380 nan 0.000 0.498 190 V N 0.143 120.153 119.914 0.160 0.000 2.482 190 V HA 0.634 4.754 4.120 -0.000 0.000 0.295 190 V C -0.582 175.378 176.094 -0.223 0.000 1.026 190 V CA -0.590 61.756 62.300 0.076 0.000 0.856 190 V CB 0.992 32.925 31.823 0.183 0.000 1.001 190 V HN 1.001 nan 8.190 nan 0.000 0.424 191 T N 0.948 115.430 114.554 -0.121 0.000 2.841 191 T HA 0.596 4.946 4.350 -0.000 0.000 0.283 191 T C -0.566 173.881 174.700 -0.421 0.000 1.000 191 T CA -0.660 61.258 62.100 -0.303 0.000 0.977 191 T CB 1.551 70.424 68.868 0.009 0.000 0.979 191 T HN 0.679 nan 8.240 nan 0.000 0.446 192 C N 4.354 123.033 119.300 -1.034 0.000 2.382 192 C HA 0.922 5.382 4.460 -0.000 0.000 0.327 192 C C -1.324 173.122 174.990 -0.907 0.000 1.250 192 C CA -0.552 57.897 59.018 -0.948 0.000 1.707 192 C CB -0.570 26.171 27.740 -1.665 0.000 2.272 192 C HN 0.935 nan 8.230 nan 0.000 0.506 193 W N 2.317 123.369 121.300 -0.413 0.000 3.055 193 W HA 0.508 5.168 4.660 -0.000 0.000 0.340 193 W C -1.296 175.039 176.519 -0.306 0.000 1.180 193 W CA -0.658 56.501 57.345 -0.311 0.000 1.077 193 W CB 0.387 29.751 29.460 -0.159 0.000 1.479 193 W HN 0.484 nan 8.180 nan 0.000 0.593 194 Y N 2.058 122.473 120.300 0.191 0.000 2.404 194 Y HA 0.135 4.685 4.550 -0.000 0.000 0.344 194 Y C 1.506 177.452 175.900 0.076 0.000 0.970 194 Y CA -0.367 57.787 58.100 0.091 0.000 1.180 194 Y CB 1.158 39.676 38.460 0.096 0.000 1.138 194 Y HN 0.370 nan 8.280 nan 0.000 0.510 195 Q N 2.039 121.942 119.800 0.171 0.000 2.079 195 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 195 Q C 1.361 177.412 176.000 0.084 0.000 0.974 195 Q CA 2.516 58.379 55.803 0.100 0.000 0.840 195 Q CB 0.198 28.977 28.738 0.069 0.000 0.898 195 Q HN 0.851 nan 8.270 nan 0.000 0.430 196 T N -5.158 109.449 114.554 0.088 0.000 3.426 196 T HA 0.654 5.004 4.350 -0.000 0.000 0.195 196 T C 0.569 175.288 174.700 0.032 0.000 0.963 196 T CA 0.080 62.204 62.100 0.040 0.000 1.154 196 T CB 0.402 69.271 68.868 0.002 0.000 1.377 196 T HN 0.330 nan 8.240 nan 0.000 0.342 197 G N 0.235 109.044 108.800 0.015 0.000 2.328 197 G HA2 0.487 4.447 3.960 -0.000 0.000 0.295 197 G HA3 0.487 4.447 3.960 -0.000 0.000 0.295 197 G C -1.986 172.889 174.900 -0.040 0.000 1.413 197 G CA -1.019 44.048 45.100 -0.054 0.000 0.817 197 G HN 0.619 nan 8.290 nan 0.000 0.546 198 I N 1.615 122.158 120.570 -0.044 0.000 2.310 198 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 198 I C 0.137 176.243 176.117 -0.018 0.000 1.073 198 I CA -0.710 60.577 61.300 -0.022 0.000 1.216 198 I CB 1.187 39.223 38.000 0.060 0.000 1.415 198 I HN 0.125 nan 8.210 nan 0.000 0.480 199 V N 7.351 127.244 119.914 -0.035 0.000 2.607 199 V HA 0.429 4.549 4.120 -0.000 0.000 0.289 199 V C 0.230 176.325 176.094 0.001 0.000 1.053 199 V CA -0.399 61.887 62.300 -0.022 0.000 0.996 199 V CB 1.907 33.711 31.823 -0.031 0.000 0.995 199 V HN 0.392 nan 8.190 nan 0.000 0.476 200 V N 4.630 124.551 119.914 0.011 0.000 2.971 200 V HA 0.466 4.586 4.120 -0.000 0.000 0.309 200 V C -2.392 173.713 176.094 0.018 0.000 1.130 200 V CA -1.368 60.949 62.300 0.027 0.000 0.964 200 V CB 2.172 34.024 31.823 0.048 0.000 1.029 200 V HN 0.793 nan 8.190 nan 0.000 0.427 201 P HA 0.453 nan 4.420 nan 0.000 0.276 201 P C -2.746 174.563 177.300 0.015 0.000 1.261 201 P CA -1.412 61.697 63.100 0.015 0.000 0.800 201 P CB -0.069 31.641 31.700 0.018 0.000 1.066 202 P HA 0.172 nan 4.420 nan 0.000 0.272 202 P C 0.406 177.714 177.300 0.013 0.000 1.223 202 P CA 0.609 63.715 63.100 0.010 0.000 0.784 202 P CB 0.171 31.875 31.700 0.007 0.000 0.923 203 G N 0.600 109.407 108.800 0.013 0.000 2.246 203 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.273 203 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.273 203 G C -0.139 174.771 174.900 0.017 0.000 1.055 203 G CA 0.108 45.216 45.100 0.013 0.000 0.851 203 G HN 0.641 nan 8.290 nan 0.000 0.500 204 T N 0.178 114.745 114.554 0.020 0.000 2.952 204 T HA 0.556 4.906 4.350 -0.000 0.000 0.305 204 T C -2.442 172.275 174.700 0.029 0.000 1.064 204 T CA -0.856 61.259 62.100 0.026 0.000 1.008 204 T CB 2.617 71.506 68.868 0.034 0.000 1.078 204 T HN 0.066 nan 8.240 nan 0.000 0.459 205 P HA 0.132 nan 4.420 nan 0.000 0.267 205 P C 0.451 177.777 177.300 0.043 0.000 1.195 205 P CA -0.086 63.030 63.100 0.026 0.000 0.773 205 P CB 0.502 32.209 31.700 0.011 0.000 0.837 206 N N 0.558 119.285 118.700 0.046 0.000 2.250 206 N HA 0.041 4.781 4.740 -0.000 0.000 0.190 206 N C -0.119 175.440 175.510 0.081 0.000 1.116 206 N CA 0.461 53.550 53.050 0.066 0.000 0.881 206 N CB 0.541 39.066 38.487 0.062 0.000 1.006 206 N HN 0.423 nan 8.380 nan 0.000 0.491 207 K N 0.657 121.091 120.400 0.057 0.000 2.244 207 K HA 0.518 4.838 4.320 -0.000 0.000 0.260 207 K C -0.935 175.678 176.600 0.022 0.000 0.951 207 K CA -0.434 55.882 56.287 0.049 0.000 0.826 207 K CB 2.279 34.796 32.500 0.028 0.000 1.108 207 K HN -0.115 nan 8.250 nan 0.000 0.433 208 C N 1.694 121.015 119.300 0.035 0.000 2.707 208 C HA 0.515 4.975 4.460 -0.000 0.000 0.313 208 C C -0.084 174.862 174.990 -0.072 0.000 1.209 208 C CA -0.929 58.052 59.018 -0.061 0.000 1.635 208 C CB 1.604 29.305 27.740 -0.067 0.000 2.206 208 C HN 0.520 nan 8.230 nan 0.000 0.485 209 V N 2.325 122.130 119.914 -0.182 0.000 2.481 209 V HA 0.548 4.668 4.120 -0.000 0.000 0.286 209 V C -0.317 175.745 176.094 -0.054 0.000 1.042 209 V CA -0.266 61.948 62.300 -0.144 0.000 0.928 209 V CB 1.578 33.219 31.823 -0.303 0.000 0.986 209 V HN 0.668 nan 8.190 nan 0.000 0.462 210 V N 6.272 126.241 119.914 0.090 0.000 2.380 210 V HA 0.404 4.524 4.120 -0.000 0.000 0.286 210 V C -0.122 176.095 176.094 0.205 0.000 1.015 210 V CA -0.412 62.038 62.300 0.250 0.000 0.834 210 V CB 1.403 33.464 31.823 0.398 0.000 1.009 210 V HN 0.633 nan 8.190 nan 0.000 0.428 211 L N 3.745 125.060 121.223 0.152 0.000 2.395 211 L HA 0.495 4.835 4.340 -0.000 0.000 0.269 211 L C 0.129 176.956 176.870 -0.072 0.000 1.133 211 L CA -0.089 54.729 54.840 -0.037 0.000 0.812 211 L CB 1.208 43.157 42.059 -0.183 0.000 1.125 211 L HN 0.685 nan 8.230 nan 0.000 0.452 212 C N 2.992 122.115 119.300 -0.296 0.000 2.408 212 C HA 0.676 5.136 4.460 -0.000 0.000 0.321 212 C C -0.520 174.114 174.990 -0.594 0.000 1.245 212 C CA -0.674 58.162 59.018 -0.303 0.000 1.523 212 C CB 0.081 27.775 27.740 -0.078 0.000 2.178 212 C HN 0.555 nan 8.230 nan 0.000 0.488 213 F N 3.876 123.682 119.950 -0.241 0.000 2.508 213 F HA 0.742 5.269 4.527 0.000 0.000 0.325 213 F C 0.502 176.178 175.800 -0.206 0.000 1.090 213 F CA -0.312 57.574 58.000 -0.190 0.000 0.945 213 F CB 1.867 40.760 39.000 -0.179 0.000 1.156 213 F HN 0.818 nan 8.300 nan 0.000 0.463 214 A N 1.813 124.652 122.820 0.031 0.000 2.393 214 A HA 0.873 5.193 4.320 -0.000 0.000 0.306 214 A C -0.923 176.594 177.584 -0.111 0.000 1.050 214 A CA -0.460 51.533 52.037 -0.074 0.000 0.724 214 A CB 1.432 20.391 19.000 -0.067 0.000 1.248 214 A HN 0.890 nan 8.150 nan 0.000 0.424 215 S N 0.327 115.917 115.700 -0.182 0.000 2.588 215 S HA 0.842 5.312 4.470 -0.000 0.000 0.269 215 S C -0.282 174.136 174.600 -0.303 0.000 1.157 215 S CA -0.193 57.882 58.200 -0.208 0.000 0.824 215 S CB 1.066 64.183 63.200 -0.137 0.000 1.126 215 S HN 2.194 nan 8.310 nan 0.000 0.464 216 A N 0.223 122.821 122.820 -0.371 0.000 2.286 216 A HA 0.721 5.041 4.320 -0.000 0.000 0.286 216 A C 0.376 177.851 177.584 -0.183 0.000 1.097 216 A CA -0.550 51.191 52.037 -0.493 0.000 0.821 216 A CB -0.216 18.354 19.000 -0.717 0.000 1.076 216 A HN 1.042 nan 8.150 nan 0.000 0.490 217 C N -0.406 118.857 119.300 -0.062 0.000 2.534 217 C HA 0.302 4.762 4.460 -0.000 0.000 0.398 217 C C 1.961 176.987 174.990 0.060 0.000 1.609 217 C CA 0.146 59.172 59.018 0.013 0.000 1.916 217 C CB 0.566 28.333 27.740 0.045 0.000 1.954 217 C HN 1.034 nan 8.230 nan 0.000 0.508 218 N N 0.974 119.698 118.700 0.040 0.000 2.571 218 N HA -0.089 4.651 4.740 -0.000 0.000 0.189 218 N C 0.382 175.916 175.510 0.038 0.000 1.154 218 N CA 0.946 54.017 53.050 0.035 0.000 0.907 218 N CB -0.389 38.106 38.487 0.014 0.000 0.977 218 N HN 0.779 nan 8.380 nan 0.000 0.449 219 D N -1.622 118.813 120.400 0.059 0.000 2.440 219 D HA 0.017 4.657 4.640 -0.000 0.000 0.216 219 D C -0.526 175.781 176.300 0.012 0.000 1.150 219 D CA -0.620 53.387 54.000 0.011 0.000 0.832 219 D CB -0.464 40.334 40.800 -0.005 0.000 0.992 219 D HN 0.117 nan 8.370 nan 0.000 0.502 220 F N 2.400 122.312 119.950 -0.064 0.000 2.370 220 F HA 0.453 4.980 4.527 -0.000 0.000 0.324 220 F C 0.254 176.026 175.800 -0.046 0.000 1.116 220 F CA -0.022 57.951 58.000 -0.045 0.000 1.123 220 F CB 1.463 40.473 39.000 0.017 0.000 1.238 220 F HN 0.007 nan 8.300 nan 0.000 0.536 221 S N 2.930 118.354 115.700 -0.460 0.000 2.578 221 S HA 0.579 5.049 4.470 -0.000 0.000 0.285 221 S C -1.226 173.206 174.600 -0.281 0.000 1.126 221 S CA -0.707 57.353 58.200 -0.232 0.000 0.878 221 S CB 0.344 63.463 63.200 -0.135 0.000 1.091 221 S HN 0.962 nan 8.310 nan 0.000 0.450 222 V N 0.606 120.375 119.914 -0.243 0.000 3.211 222 V HA 0.821 4.941 4.120 -0.000 0.000 0.319 222 V C 0.798 176.680 176.094 -0.354 0.000 1.096 222 V CA -0.513 61.605 62.300 -0.304 0.000 1.029 222 V CB 1.683 33.092 31.823 -0.690 0.000 1.137 222 V HN 1.229 nan 8.190 nan 0.000 0.453 223 R N -0.190 120.147 120.500 -0.272 0.000 2.880 223 R HA 0.381 4.721 4.340 -0.000 0.000 0.156 223 R C 0.293 176.550 176.300 -0.072 0.000 0.884 223 R CA -0.254 55.709 56.100 -0.227 0.000 1.623 223 R CB 0.483 30.522 30.300 -0.435 0.000 1.687 223 R HN 0.694 nan 8.270 nan 0.000 0.538 224 M N 2.687 122.260 119.600 -0.045 0.000 2.152 224 M HA 0.353 4.833 4.480 -0.000 0.000 0.354 224 M C -1.180 175.165 176.300 0.075 0.000 1.173 224 M CA -0.387 54.841 55.300 -0.120 0.000 1.110 224 M CB 0.957 33.231 32.600 -0.543 0.000 1.366 224 M HN 0.036 nan 8.290 nan 0.000 0.415 225 L N 6.360 127.628 121.223 0.074 0.000 2.559 225 L HA 0.176 4.516 4.340 -0.000 0.000 0.274 225 L C 0.403 177.192 176.870 -0.136 0.000 1.205 225 L CA 0.540 55.302 54.840 -0.130 0.000 0.907 225 L CB -0.112 41.891 42.059 -0.094 0.000 1.153 225 L HN 0.757 nan 8.230 nan 0.000 0.490 226 R N 1.741 122.139 120.500 -0.169 0.000 2.766 226 R HA 0.479 4.819 4.340 -0.000 0.000 0.270 226 R C -1.572 174.683 176.300 -0.075 0.000 1.035 226 R CA -1.092 54.944 56.100 -0.107 0.000 0.911 226 R CB 1.271 31.514 30.300 -0.095 0.000 1.243 226 R HN 0.243 nan 8.270 nan 0.000 0.460 227 D N 0.967 121.319 120.400 -0.079 0.000 2.255 227 D HA 0.115 4.755 4.640 -0.000 0.000 0.249 227 D C -0.555 175.595 176.300 -0.250 0.000 1.078 227 D CA 0.113 54.067 54.000 -0.076 0.000 0.896 227 D CB 2.007 42.771 40.800 -0.059 0.000 1.194 227 D HN 0.434 nan 8.370 nan 0.000 0.429 228 T N 1.880 116.159 114.554 -0.457 0.000 2.901 228 T HA 0.179 4.529 4.350 -0.000 0.000 0.301 228 T C -1.677 172.719 174.700 -0.506 0.000 1.012 228 T CA -1.294 60.388 62.100 -0.696 0.000 1.135 228 T CB 0.812 69.058 68.868 -1.038 0.000 0.936 228 T HN 0.192 nan 8.240 nan 0.000 0.539 229 P HA 0.213 nan 4.420 nan 0.000 0.253 229 P C -0.190 176.941 177.300 -0.281 0.000 1.459 229 P CA -0.034 62.807 63.100 -0.432 0.000 0.908 229 P CB -0.098 31.364 31.700 -0.398 0.000 1.470 230 F N 0.073 119.957 119.950 -0.110 0.000 2.708 230 F HA 0.405 4.932 4.527 -0.000 0.000 0.300 230 F C 0.601 176.366 175.800 -0.059 0.000 1.118 230 F CA -1.206 56.746 58.000 -0.080 0.000 1.307 230 F CB 0.178 39.125 39.000 -0.089 0.000 0.986 230 F HN -0.146 nan 8.300 nan 0.000 0.522 231 I N -0.480 120.135 120.570 0.074 0.000 2.710 231 I HA 0.694 4.864 4.170 -0.000 0.000 0.290 231 I C -0.436 175.693 176.117 0.020 0.000 1.318 231 I CA -0.330 61.001 61.300 0.051 0.000 1.045 231 I CB 1.485 39.517 38.000 0.053 0.000 1.307 231 I HN 0.081 nan 8.210 nan 0.000 0.424 232 G N 5.909 114.723 108.800 0.023 0.000 2.606 232 G HA2 0.702 4.662 3.960 -0.000 0.000 0.300 232 G HA3 0.702 4.662 3.960 -0.000 0.000 0.300 232 G C -2.146 172.763 174.900 0.014 0.000 1.360 232 G CA -0.371 44.736 45.100 0.012 0.000 0.783 232 G HN 0.823 nan 8.290 nan 0.000 0.484 233 Q N -2.556 117.250 119.800 0.009 0.000 2.630 233 Q HA 0.606 4.946 4.340 -0.000 0.000 0.295 233 Q C -0.339 175.665 176.000 0.006 0.000 0.944 233 Q CA -0.234 55.575 55.803 0.009 0.000 0.766 233 Q CB 1.366 30.110 28.738 0.010 0.000 1.471 233 Q HN 0.753 nan 8.270 nan 0.000 0.416 234 T N -2.962 111.595 114.554 0.006 0.000 3.010 234 T HA 0.710 5.060 4.350 -0.000 0.000 0.257 234 T C 0.298 175.000 174.700 0.004 0.000 1.020 234 T CA 0.386 62.489 62.100 0.004 0.000 0.938 234 T CB 0.571 69.441 68.868 0.004 0.000 1.049 234 T HN 0.968 nan 8.240 nan 0.000 0.522 235 A N 0.602 123.425 122.820 0.005 0.000 2.569 235 A HA 0.558 4.878 4.320 -0.000 0.000 0.292 235 A C -1.202 176.385 177.584 0.005 0.000 1.032 235 A CA -1.043 50.997 52.037 0.005 0.000 0.669 235 A CB 0.190 19.193 19.000 0.004 0.000 1.290 235 A HN 0.306 nan 8.150 nan 0.000 0.422 236 L N 1.877 123.104 121.223 0.005 0.000 2.578 236 L HA 0.038 4.378 4.340 -0.000 0.000 0.279 236 L C 0.204 177.077 176.870 0.005 0.000 1.227 236 L CA 0.266 55.109 54.840 0.006 0.000 0.900 236 L CB -0.045 42.017 42.059 0.005 0.000 1.144 236 L HN 0.589 nan 8.230 nan 0.000 0.496 237 L N 4.221 125.448 121.223 0.006 0.000 2.472 237 L HA 0.219 4.559 4.340 -0.000 0.000 0.260 237 L C 0.173 177.046 176.870 0.004 0.000 1.209 237 L CA -0.024 54.819 54.840 0.005 0.000 0.817 237 L CB 0.449 42.512 42.059 0.006 0.000 1.106 237 L HN 0.683 nan 8.230 nan 0.000 0.479 238 Q N 0.000 119.802 119.800 0.003 0.000 2.315 238 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 238 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 238 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481