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 1fzq_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLLSILRKLK SAPDQEVRIL LLGLDNAGKT TLLKQLASED ISHITPTQGF DATA SEQUENCE NIKSVQSQGF KLNVWDIGGQ RKIRPYWRSY FENTDILIYV IDSADRKRFE DATA SEQUENCE ETGQELTELL EEEKLSCVPV LIFANKQDLL TAAPASEIAE GLNLHTIRDR DATA SEQUENCE VWQIQSCSAL TGEGVQDGMN WVCKNV 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 2 G C 0.000 174.900 174.900 -0.000 0.000 0.946 2 G CA 0.000 45.101 45.100 0.002 0.000 0.502 3 L N 3.716 124.938 121.223 -0.001 0.000 3.042 3 L HA 0.071 4.411 4.340 0.001 0.000 0.227 3 L C 0.063 176.929 176.870 -0.006 0.000 1.134 3 L CA -0.669 54.168 54.840 -0.004 0.000 1.128 3 L CB -0.139 41.917 42.059 -0.005 0.000 1.318 3 L HN 0.593 nan 8.230 nan 0.000 0.665 4 L N 0.923 122.144 121.223 -0.004 0.000 2.742 4 L HA -0.097 4.243 4.340 0.001 0.000 0.297 4 L C 0.992 177.856 176.870 -0.010 0.000 1.238 4 L CA 0.634 55.472 54.840 -0.004 0.000 0.895 4 L CB -0.063 41.996 42.059 0.000 0.000 1.166 4 L HN 0.454 nan 8.230 nan 0.000 0.494 5 S N 3.434 119.127 115.700 -0.011 0.000 2.592 5 S HA 0.246 4.717 4.470 0.001 0.000 0.271 5 S C 1.476 176.061 174.600 -0.026 0.000 1.326 5 S CA -0.711 57.476 58.200 -0.022 0.000 1.024 5 S CB 1.375 64.562 63.200 -0.021 0.000 0.921 5 S HN 0.455 nan 8.310 nan 0.000 0.527 6 I N 1.127 121.672 120.570 -0.041 0.000 2.315 6 I HA -0.161 4.009 4.170 0.001 0.000 0.248 6 I C 1.871 177.952 176.117 -0.060 0.000 1.117 6 I CA 1.100 62.374 61.300 -0.043 0.000 1.404 6 I CB -0.333 37.639 38.000 -0.047 0.000 1.071 6 I HN 0.602 nan 8.210 nan 0.000 0.419 7 L N 0.336 121.496 121.223 -0.105 0.000 2.187 7 L HA -0.217 4.123 4.340 0.001 0.000 0.213 7 L C 2.718 179.582 176.870 -0.010 0.000 1.100 7 L CA 1.235 55.979 54.840 -0.160 0.000 0.765 7 L CB -0.567 41.350 42.059 -0.236 0.000 0.904 7 L HN 0.268 nan 8.230 nan 0.000 0.437 8 R N 0.432 120.936 120.500 0.007 0.000 2.100 8 R HA -0.084 4.256 4.340 0.001 0.000 0.220 8 R C 2.232 178.552 176.300 0.033 0.000 1.091 8 R CA 0.784 56.907 56.100 0.037 0.000 0.986 8 R CB 0.133 30.448 30.300 0.026 0.000 0.888 8 R HN 0.254 nan 8.270 nan 0.000 0.444 9 K N 0.500 120.910 120.400 0.016 0.000 2.211 9 K HA -0.035 4.286 4.320 0.001 0.000 0.203 9 K C 0.485 177.101 176.600 0.027 0.000 1.050 9 K CA 0.377 56.674 56.287 0.017 0.000 0.945 9 K CB -0.193 32.312 32.500 0.008 0.000 0.732 9 K HN 0.184 nan 8.250 nan 0.000 0.451 10 L N 2.903 124.146 121.223 0.033 0.000 2.678 10 L HA -0.126 4.214 4.340 0.001 0.000 0.285 10 L C 0.399 177.303 176.870 0.057 0.000 1.233 10 L CA 0.542 55.413 54.840 0.050 0.000 0.920 10 L CB -0.057 42.047 42.059 0.075 0.000 1.176 10 L HN 0.030 nan 8.230 nan 0.000 0.495 11 K N 2.121 122.548 120.400 0.046 0.000 2.138 11 K HA 0.202 4.523 4.320 0.001 0.000 0.263 11 K C 0.566 177.189 176.600 0.038 0.000 0.965 11 K CA -0.387 55.922 56.287 0.037 0.000 0.868 11 K CB 1.661 34.177 32.500 0.026 0.000 1.083 11 K HN 0.556 nan 8.250 nan 0.000 0.443 12 S N 0.023 115.741 115.700 0.030 0.000 3.749 12 S HA -0.209 4.261 4.470 0.001 0.000 0.348 12 S C -0.186 174.434 174.600 0.034 0.000 1.045 12 S CA 0.497 58.710 58.200 0.021 0.000 1.051 12 S CB -1.166 62.040 63.200 0.010 0.000 0.898 12 S HN 0.773 nan 8.310 nan 0.000 0.472 13 A N 1.548 124.402 122.820 0.057 0.000 2.388 13 A HA 0.642 4.962 4.320 0.001 0.000 0.257 13 A C -0.920 176.675 177.584 0.019 0.000 1.095 13 A CA -0.931 51.163 52.037 0.095 0.000 0.791 13 A CB -0.118 18.974 19.000 0.154 0.000 1.029 13 A HN 0.529 nan 8.150 nan 0.000 0.489 14 P HA -0.033 nan 4.420 nan 0.000 0.273 14 P C -0.024 177.213 177.300 -0.106 0.000 1.237 14 P CA 0.132 63.178 63.100 -0.090 0.000 0.813 14 P CB 0.468 32.072 31.700 -0.160 0.000 0.930 15 D N -1.568 118.772 120.400 -0.099 0.000 2.463 15 D HA -0.025 4.616 4.640 0.001 0.000 0.237 15 D C 0.678 176.918 176.300 -0.100 0.000 1.013 15 D CA 0.482 54.433 54.000 -0.083 0.000 0.910 15 D CB -0.021 40.745 40.800 -0.058 0.000 1.080 15 D HN 0.467 nan 8.370 nan 0.000 0.498 16 Q N 1.751 121.484 119.800 -0.111 0.000 2.212 16 Q HA 0.215 4.556 4.340 0.001 0.000 0.238 16 Q C -0.091 175.811 176.000 -0.163 0.000 0.955 16 Q CA -0.370 55.369 55.803 -0.106 0.000 0.906 16 Q CB 1.545 30.236 28.738 -0.079 0.000 1.215 16 Q HN 0.011 nan 8.270 nan 0.000 0.478 17 E N 0.663 120.782 120.200 -0.134 0.000 2.376 17 E HA 0.221 4.572 4.350 0.001 0.000 0.266 17 E C -0.965 175.537 176.600 -0.163 0.000 1.009 17 E CA -0.332 55.968 56.400 -0.166 0.000 0.902 17 E CB 0.829 30.479 29.700 -0.083 0.000 0.972 17 E HN 0.406 nan 8.360 nan 0.000 0.439 18 V N 6.234 125.989 119.914 -0.264 0.000 2.370 18 V HA 0.279 4.399 4.120 0.001 0.000 0.279 18 V C 0.150 176.270 176.094 0.043 0.000 1.029 18 V CA -0.503 61.720 62.300 -0.128 0.000 0.870 18 V CB 1.225 32.933 31.823 -0.191 0.000 0.984 18 V HN 0.663 nan 8.190 nan 0.000 0.451 19 R N 5.450 125.996 120.500 0.077 0.000 2.202 19 R HA 0.615 4.955 4.340 0.001 0.000 0.334 19 R C -0.845 175.546 176.300 0.152 0.000 1.036 19 R CA -0.212 55.964 56.100 0.127 0.000 0.878 19 R CB 0.938 31.311 30.300 0.122 0.000 1.067 19 R HN 0.606 nan 8.270 nan 0.000 0.457 20 I N 4.287 124.958 120.570 0.168 0.000 2.474 20 I HA 0.350 4.520 4.170 0.001 0.000 0.294 20 I C -0.274 175.898 176.117 0.092 0.000 1.005 20 I CA -0.884 60.498 61.300 0.136 0.000 1.113 20 I CB 1.814 39.900 38.000 0.143 0.000 1.289 20 I HN 0.352 nan 8.210 nan 0.000 0.436 21 L N 6.187 127.434 121.223 0.039 0.000 2.305 21 L HA 0.438 4.778 4.340 0.001 0.000 0.284 21 L C -0.947 175.839 176.870 -0.141 0.000 1.013 21 L CA -0.769 54.024 54.840 -0.078 0.000 0.819 21 L CB 1.942 43.945 42.059 -0.092 0.000 1.227 21 L HN 0.379 nan 8.230 nan 0.000 0.417 22 L N 5.813 126.913 121.223 -0.205 0.000 2.283 22 L HA 0.544 4.884 4.340 0.001 0.000 0.281 22 L C -0.701 175.966 176.870 -0.340 0.000 1.033 22 L CA 0.135 54.866 54.840 -0.182 0.000 0.848 22 L CB 0.657 42.652 42.059 -0.107 0.000 1.226 22 L HN 0.414 nan 8.230 nan 0.000 0.429 23 L N 3.768 124.775 121.223 -0.360 0.000 2.301 23 L HA 1.054 5.394 4.340 0.001 0.000 0.264 23 L C 0.328 176.858 176.870 -0.567 0.000 1.016 23 L CA -0.736 53.813 54.840 -0.486 0.000 0.821 23 L CB 2.063 43.829 42.059 -0.488 0.000 1.346 23 L HN 0.656 nan 8.230 nan 0.000 0.429 24 G N 0.156 108.638 108.800 -0.529 0.000 2.337 24 G HA2 0.237 4.198 3.960 0.001 0.000 0.298 24 G HA3 0.237 4.198 3.960 0.001 0.000 0.298 24 G C -1.583 173.171 174.900 -0.243 0.000 1.335 24 G CA -1.068 43.646 45.100 -0.644 0.000 0.875 24 G HN 0.394 nan 8.290 nan 0.000 0.579 25 L N 1.332 122.472 121.223 -0.139 0.000 2.473 25 L HA 0.252 4.592 4.340 0.001 0.000 0.268 25 L C 0.910 177.770 176.870 -0.016 0.000 1.215 25 L CA -0.710 54.124 54.840 -0.010 0.000 0.823 25 L CB 0.358 42.441 42.059 0.040 0.000 1.099 25 L HN 0.791 nan 8.230 nan 0.000 0.483 26 D N 1.602 122.020 120.400 0.029 0.000 2.449 26 D HA -0.140 4.501 4.640 0.001 0.000 0.236 26 D C 0.499 176.806 176.300 0.011 0.000 1.149 26 D CA 0.062 54.078 54.000 0.027 0.000 0.878 26 D CB 0.643 41.473 40.800 0.050 0.000 1.198 26 D HN 0.762 nan 8.370 nan 0.000 0.446 27 N N 0.249 118.950 118.700 0.002 0.000 2.965 27 N HA -0.280 4.460 4.740 0.001 0.000 0.232 27 N C 0.960 176.461 175.510 -0.014 0.000 0.913 27 N CA 0.710 53.759 53.050 -0.003 0.000 0.981 27 N CB -1.129 37.362 38.487 0.006 0.000 1.077 27 N HN 0.580 nan 8.380 nan 0.000 0.589 28 A N 0.411 123.211 122.820 -0.032 0.000 2.015 28 A HA 0.333 4.653 4.320 0.001 0.000 0.219 28 A C 1.707 179.257 177.584 -0.056 0.000 1.163 28 A CA 2.476 54.484 52.037 -0.048 0.000 0.646 28 A CB -0.404 18.534 19.000 -0.104 0.000 0.806 28 A HN 1.327 nan 8.150 nan 0.000 0.448 29 G N -1.352 107.411 108.800 -0.060 0.000 2.148 29 G HA2 -0.166 3.794 3.960 0.001 0.000 0.157 29 G HA3 -0.166 3.794 3.960 0.001 0.000 0.157 29 G C 0.708 175.557 174.900 -0.086 0.000 1.012 29 G CA 0.457 45.515 45.100 -0.070 0.000 0.677 29 G HN 0.447 nan 8.290 nan 0.000 0.506 30 K N -0.173 120.176 120.400 -0.084 0.000 2.057 30 K HA -0.038 4.282 4.320 0.001 0.000 0.207 30 K C 2.500 179.059 176.600 -0.069 0.000 1.049 30 K CA 1.775 58.009 56.287 -0.088 0.000 0.931 30 K CB -0.242 32.196 32.500 -0.102 0.000 0.714 30 K HN 0.306 nan 8.250 nan 0.000 0.440 31 T N 0.856 115.381 114.554 -0.048 0.000 2.777 31 T HA -0.108 4.243 4.350 0.001 0.000 0.266 31 T C 1.949 176.623 174.700 -0.044 0.000 1.040 31 T CA 1.707 63.786 62.100 -0.034 0.000 1.141 31 T CB -0.341 68.522 68.868 -0.010 0.000 0.868 31 T HN 0.264 nan 8.240 nan 0.000 0.444 32 T N 2.456 116.979 114.554 -0.053 0.000 2.746 32 T HA -0.044 4.307 4.350 0.001 0.000 0.267 32 T C 1.890 176.539 174.700 -0.086 0.000 1.039 32 T CA 0.884 62.947 62.100 -0.062 0.000 1.142 32 T CB -0.435 68.393 68.868 -0.065 0.000 0.866 32 T HN 0.142 nan 8.240 nan 0.000 0.444 33 L N 1.148 122.305 121.223 -0.110 0.000 2.056 33 L HA 0.093 4.433 4.340 0.001 0.000 0.207 33 L C 2.164 178.974 176.870 -0.100 0.000 1.078 33 L CA 1.400 56.154 54.840 -0.144 0.000 0.749 33 L CB -0.925 41.027 42.059 -0.178 0.000 0.901 33 L HN 0.160 nan 8.230 nan 0.000 0.433 34 L N -0.049 121.130 121.223 -0.074 0.000 2.043 34 L HA -0.244 4.096 4.340 0.001 0.000 0.212 34 L C 2.386 179.224 176.870 -0.052 0.000 1.075 34 L CA 1.940 56.746 54.840 -0.057 0.000 0.752 34 L CB -0.741 41.289 42.059 -0.048 0.000 0.891 34 L HN 0.288 nan 8.230 nan 0.000 0.432 35 K N -1.244 119.126 120.400 -0.049 0.000 2.288 35 K HA -0.091 4.229 4.320 0.001 0.000 0.201 35 K C 2.010 178.583 176.600 -0.046 0.000 1.048 35 K CA 0.726 56.990 56.287 -0.040 0.000 0.956 35 K CB -0.039 32.442 32.500 -0.031 0.000 0.746 35 K HN 0.446 nan 8.250 nan 0.000 0.461 36 Q N 0.365 120.127 119.800 -0.063 0.000 2.212 36 Q HA 0.016 4.356 4.340 0.001 0.000 0.199 36 Q C 2.083 178.044 176.000 -0.065 0.000 0.950 36 Q CA 0.865 56.627 55.803 -0.068 0.000 0.863 36 Q CB 0.210 28.891 28.738 -0.094 0.000 0.944 36 Q HN 0.363 nan 8.270 nan 0.000 0.465 37 L N -0.472 120.707 121.223 -0.072 0.000 2.095 37 L HA 0.086 4.426 4.340 0.001 0.000 0.204 37 L C 0.931 177.760 176.870 -0.069 0.000 1.080 37 L CA 0.555 55.345 54.840 -0.083 0.000 0.759 37 L CB 0.039 42.039 42.059 -0.097 0.000 0.914 37 L HN -0.059 nan 8.230 nan 0.000 0.439 38 A N -1.150 121.642 122.820 -0.046 0.000 2.515 38 A HA 0.496 4.816 4.320 0.001 0.000 0.298 38 A C 0.377 177.952 177.584 -0.015 0.000 1.059 38 A CA -0.016 52.007 52.037 -0.024 0.000 0.698 38 A CB 1.366 20.359 19.000 -0.012 0.000 1.289 38 A HN 0.076 nan 8.150 nan 0.000 0.404 39 S N 0.284 115.981 115.700 -0.005 0.000 2.511 39 S HA 0.174 4.644 4.470 0.001 0.000 0.214 39 S C 0.276 174.879 174.600 0.004 0.000 0.997 39 S CA 0.081 58.280 58.200 -0.002 0.000 0.908 39 S CB -0.193 63.007 63.200 0.000 0.000 0.803 39 S HN 0.664 nan 8.310 nan 0.000 0.504 40 E N 2.948 123.153 120.200 0.008 0.000 2.438 40 E HA 0.183 4.534 4.350 0.001 0.000 0.261 40 E C -0.351 176.253 176.600 0.007 0.000 1.103 40 E CA 0.134 56.541 56.400 0.012 0.000 0.959 40 E CB 0.152 29.864 29.700 0.019 0.000 0.958 40 E HN 0.293 nan 8.360 nan 0.000 0.447 41 D N 1.120 121.526 120.400 0.011 0.000 2.443 41 D HA 0.032 4.672 4.640 0.001 0.000 0.239 41 D C 0.154 176.449 176.300 -0.008 0.000 1.136 41 D CA 0.338 54.345 54.000 0.012 0.000 0.879 41 D CB 0.516 41.329 40.800 0.022 0.000 1.195 41 D HN 0.267 nan 8.370 nan 0.000 0.443 42 I N 1.590 122.144 120.570 -0.026 0.000 2.395 42 I HA 0.021 4.191 4.170 0.001 0.000 0.289 42 I C 0.689 176.697 176.117 -0.183 0.000 1.023 42 I CA -0.142 61.084 61.300 -0.123 0.000 1.350 42 I CB 0.984 38.872 38.000 -0.187 0.000 1.409 42 I HN 0.034 nan 8.210 nan 0.000 0.507 43 S N 4.414 119.999 115.700 -0.191 0.000 2.541 43 S HA 0.402 4.872 4.470 0.001 0.000 0.283 43 S C -0.688 173.738 174.600 -0.290 0.000 1.196 43 S CA -0.560 57.565 58.200 -0.125 0.000 1.062 43 S CB 0.584 63.760 63.200 -0.039 0.000 1.009 43 S HN 0.416 nan 8.310 nan 0.000 0.502 44 H N 1.540 120.604 119.070 -0.010 0.000 2.595 44 H HA 0.523 5.079 4.556 0.000 0.000 0.313 44 H C -0.483 174.820 175.328 -0.041 0.000 1.023 44 H CA -0.279 55.754 56.048 -0.025 0.000 1.218 44 H CB 0.424 30.174 29.762 -0.020 0.000 1.403 44 H HN 0.404 nan 8.280 nan 0.000 0.477 45 I N 2.466 123.031 120.570 -0.007 0.000 2.530 45 I HA 0.337 4.507 4.170 0.001 0.000 0.297 45 I C -0.266 175.768 176.117 -0.138 0.000 1.011 45 I CA -0.614 60.652 61.300 -0.056 0.000 1.107 45 I CB 2.150 40.108 38.000 -0.069 0.000 1.285 45 I HN 0.509 nan 8.210 nan 0.000 0.436 46 T N 5.374 119.860 114.554 -0.113 0.000 3.064 46 T HA 0.261 4.611 4.350 0.001 0.000 0.367 46 T C -1.925 172.702 174.700 -0.121 0.000 1.202 46 T CA -0.881 61.133 62.100 -0.144 0.000 1.133 46 T CB 1.194 70.022 68.868 -0.067 0.000 1.074 46 T HN 0.385 nan 8.240 nan 0.000 0.519 47 P HA 0.036 nan 4.420 nan 0.000 0.218 47 P C 0.592 177.845 177.300 -0.079 0.000 1.149 47 P CA 0.910 63.996 63.100 -0.024 0.000 0.817 47 P CB 0.403 32.177 31.700 0.123 0.000 0.785 48 T N -2.256 112.211 114.554 -0.145 0.000 2.853 48 T HA 0.182 4.532 4.350 0.001 0.000 0.311 48 T C -1.681 172.944 174.700 -0.125 0.000 1.307 48 T CA -0.736 61.202 62.100 -0.270 0.000 1.019 48 T CB 1.127 69.510 68.868 -0.808 0.000 1.264 48 T HN -0.208 nan 8.240 nan 0.000 0.497 49 Q N 1.136 120.871 119.800 -0.108 0.000 2.263 49 Q HA 0.377 4.717 4.340 0.001 0.000 0.289 49 Q C 1.235 177.225 176.000 -0.017 0.000 1.061 49 Q CA 1.753 57.528 55.803 -0.047 0.000 0.927 49 Q CB -0.147 28.566 28.738 -0.041 0.000 1.154 49 Q HN 1.199 nan 8.270 nan 0.000 0.378 50 G N 3.544 112.364 108.800 0.032 0.000 2.175 50 G HA2 -0.274 3.686 3.960 0.001 0.000 0.244 50 G HA3 -0.274 3.686 3.960 0.001 0.000 0.244 50 G C -0.558 174.454 174.900 0.187 0.000 0.982 50 G CA -0.039 45.108 45.100 0.078 0.000 0.641 50 G HN 0.583 nan 8.290 nan 0.000 0.527 51 F N 3.015 122.937 119.950 -0.047 0.000 2.359 51 F HA 0.573 5.100 4.527 0.000 0.000 0.369 51 F C -0.685 175.077 175.800 -0.062 0.000 1.084 51 F CA -2.599 55.371 58.000 -0.050 0.000 1.096 51 F CB 0.357 39.283 39.000 -0.124 0.000 1.335 51 F HN -0.002 nan 8.300 nan 0.000 0.457 52 N N 7.767 126.515 118.700 0.081 0.000 2.469 52 N HA 0.397 5.137 4.740 0.001 0.000 0.253 52 N C -0.584 174.878 175.510 -0.081 0.000 0.970 52 N CA -0.189 52.836 53.050 -0.042 0.000 0.940 52 N CB 2.060 40.586 38.487 0.064 0.000 1.128 52 N HN 0.480 nan 8.380 nan 0.000 0.503 53 I N 1.300 121.726 120.570 -0.241 0.000 2.460 53 I HA 0.299 4.469 4.170 0.001 0.000 0.298 53 I C 0.346 176.412 176.117 -0.084 0.000 0.989 53 I CA -0.660 60.538 61.300 -0.170 0.000 1.173 53 I CB 1.532 39.297 38.000 -0.391 0.000 1.338 53 I HN 0.058 nan 8.210 nan 0.000 0.456 54 K N 3.854 124.226 120.400 -0.047 0.000 2.307 54 K HA 0.501 4.821 4.320 0.001 0.000 0.263 54 K C -0.883 175.663 176.600 -0.091 0.000 0.973 54 K CA -0.376 55.827 56.287 -0.140 0.000 0.846 54 K CB 1.969 34.402 32.500 -0.111 0.000 1.100 54 K HN 0.496 nan 8.250 nan 0.000 0.438 55 S N 2.260 117.892 115.700 -0.114 0.000 2.500 55 S HA 0.594 5.064 4.470 0.001 0.000 0.301 55 S C -1.542 173.037 174.600 -0.036 0.000 1.092 55 S CA -0.701 57.479 58.200 -0.034 0.000 1.030 55 S CB 1.481 64.685 63.200 0.006 0.000 1.031 55 S HN 0.362 nan 8.310 nan 0.000 0.483 56 V N 4.165 124.081 119.914 0.004 0.000 2.888 56 V HA 0.701 4.822 4.120 0.001 0.000 0.309 56 V C -1.640 174.483 176.094 0.049 0.000 1.114 56 V CA -0.529 61.779 62.300 0.012 0.000 0.940 56 V CB 2.220 34.042 31.823 -0.001 0.000 1.021 56 V HN 0.910 nan 8.190 nan 0.000 0.426 57 Q N 3.974 123.804 119.800 0.051 0.000 2.348 57 Q HA 0.777 5.118 4.340 0.001 0.000 0.265 57 Q C -0.993 175.053 176.000 0.077 0.000 0.998 57 Q CA 0.225 56.070 55.803 0.071 0.000 0.831 57 Q CB 1.733 30.503 28.738 0.055 0.000 1.251 57 Q HN 1.033 nan 8.270 nan 0.000 0.456 58 S N 3.814 119.586 115.700 0.120 0.000 2.562 58 S HA 0.295 4.766 4.470 0.001 0.000 0.274 58 S C -1.293 173.441 174.600 0.222 0.000 1.160 58 S CA -0.497 57.779 58.200 0.126 0.000 0.933 58 S CB 0.757 64.007 63.200 0.083 0.000 1.100 58 S HN 0.644 nan 8.310 nan 0.000 0.468 59 Q N 2.119 122.023 119.800 0.174 0.000 2.411 59 Q HA -0.209 4.132 4.340 0.001 0.000 0.305 59 Q C 0.958 177.105 176.000 0.244 0.000 1.273 59 Q CA 1.642 57.576 55.803 0.219 0.000 0.895 59 Q CB -2.186 26.706 28.738 0.257 0.000 1.198 59 Q HN 2.025 nan 8.270 nan 0.000 0.470 60 G N -1.590 107.259 108.800 0.081 0.000 2.136 60 G HA2 -0.304 3.657 3.960 0.001 0.000 0.242 60 G HA3 -0.304 3.657 3.960 0.001 0.000 0.242 60 G C -0.282 174.415 174.900 -0.338 0.000 0.989 60 G CA 0.253 45.271 45.100 -0.137 0.000 0.682 60 G HN 0.304 nan 8.290 nan 0.000 0.522 61 F N -0.056 119.907 119.950 0.021 0.000 2.551 61 F HA 0.653 5.182 4.527 0.003 0.000 0.316 61 F C 0.402 176.221 175.800 0.032 0.000 1.089 61 F CA -0.927 57.090 58.000 0.027 0.000 0.915 61 F CB 2.017 41.034 39.000 0.028 0.000 1.186 61 F HN -0.165 nan 8.300 nan 0.000 0.456 62 K N 4.402 124.930 120.400 0.215 0.000 2.394 62 K HA 0.644 4.964 4.320 0.001 0.000 0.260 62 K C -1.368 175.331 176.600 0.164 0.000 0.967 62 K CA -0.511 55.869 56.287 0.154 0.000 0.855 62 K CB 1.821 34.392 32.500 0.119 0.000 1.101 62 K HN 0.515 nan 8.250 nan 0.000 0.433 63 L N 2.743 124.043 121.223 0.128 0.000 2.346 63 L HA 0.487 4.827 4.340 0.001 0.000 0.276 63 L C -0.404 176.515 176.870 0.082 0.000 1.006 63 L CA -1.031 53.867 54.840 0.098 0.000 0.817 63 L CB 1.522 43.615 42.059 0.057 0.000 1.272 63 L HN 0.512 nan 8.230 nan 0.000 0.421 64 N N 2.110 120.861 118.700 0.084 0.000 2.296 64 N HA 0.571 5.311 4.740 0.001 0.000 0.294 64 N C -1.252 174.260 175.510 0.004 0.000 1.033 64 N CA -0.292 52.816 53.050 0.098 0.000 0.839 64 N CB 3.196 41.816 38.487 0.222 0.000 1.395 64 N HN 0.192 nan 8.380 nan 0.000 0.479 65 V N 2.363 122.292 119.914 0.025 0.000 2.588 65 V HA 0.672 4.792 4.120 0.001 0.000 0.304 65 V C -0.922 175.237 176.094 0.108 0.000 1.042 65 V CA -0.772 61.494 62.300 -0.056 0.000 0.877 65 V CB 1.317 33.108 31.823 -0.053 0.000 0.996 65 V HN 0.804 nan 8.190 nan 0.000 0.425 66 W N 2.169 123.411 121.300 -0.096 0.000 3.146 66 W HA 0.702 5.364 4.660 0.002 0.000 0.319 66 W C -1.523 174.945 176.519 -0.085 0.000 1.258 66 W CA -0.876 56.431 57.345 -0.064 0.000 1.189 66 W CB 0.699 30.165 29.460 0.009 0.000 1.412 66 W HN 0.399 nan 8.180 nan 0.000 0.567 67 D N 2.516 123.075 120.400 0.265 0.000 2.308 67 D HA 0.307 4.948 4.640 0.001 0.000 0.251 67 D C 0.499 176.935 176.300 0.228 0.000 1.127 67 D CA 0.097 54.183 54.000 0.144 0.000 0.876 67 D CB 1.160 42.056 40.800 0.161 0.000 1.176 67 D HN 0.427 nan 8.370 nan 0.000 0.446 68 I N -0.850 119.763 120.570 0.071 0.000 3.502 68 I HA 0.748 4.918 4.170 0.001 0.000 0.302 68 I C 1.179 177.521 176.117 0.375 0.000 1.170 68 I CA -0.527 60.861 61.300 0.147 0.000 0.953 68 I CB 0.091 38.112 38.000 0.035 0.000 1.475 68 I HN 0.551 nan 8.210 nan 0.000 0.657 69 G N -0.629 108.514 108.800 0.572 0.000 2.681 69 G HA2 0.431 4.391 3.960 0.001 0.000 0.220 69 G HA3 0.431 4.391 3.960 0.001 0.000 0.220 69 G C 0.272 175.382 174.900 0.349 0.000 1.353 69 G CA -0.100 45.224 45.100 0.374 0.000 0.872 69 G HN 2.658 nan 8.290 nan 0.000 0.557 70 G N -1.396 107.525 108.800 0.202 0.000 2.488 70 G HA2 0.168 4.129 3.960 0.001 0.000 0.237 70 G HA3 0.168 4.129 3.960 0.001 0.000 0.237 70 G C 0.168 175.106 174.900 0.064 0.000 1.209 70 G CA 1.040 46.226 45.100 0.144 0.000 0.929 70 G HN 1.822 nan 8.290 nan 0.000 0.578 71 Q N 1.158 120.973 119.800 0.024 0.000 2.364 71 Q HA 0.458 4.798 4.340 0.001 0.000 0.267 71 Q C 1.861 177.775 176.000 -0.143 0.000 0.999 71 Q CA 0.538 56.311 55.803 -0.049 0.000 0.886 71 Q CB 0.708 29.417 28.738 -0.048 0.000 1.243 71 Q HN 0.753 nan 8.270 nan 0.000 0.415 72 R N 2.586 123.017 120.500 -0.115 0.000 2.096 72 R HA -0.196 4.144 4.340 0.001 0.000 0.229 72 R C 1.458 177.645 176.300 -0.188 0.000 1.134 72 R CA 1.527 57.544 56.100 -0.138 0.000 0.917 72 R CB -0.346 29.907 30.300 -0.078 0.000 0.832 72 R HN 0.442 nan 8.270 nan 0.000 0.430 73 K N 1.664 121.984 120.400 -0.134 0.000 2.585 73 K HA -0.034 4.286 4.320 0.001 0.000 0.194 73 K C 1.466 177.999 176.600 -0.112 0.000 1.037 73 K CA 0.827 57.052 56.287 -0.103 0.000 0.964 73 K CB -0.196 32.276 32.500 -0.046 0.000 0.787 73 K HN 0.633 nan 8.250 nan 0.000 0.488 74 I N -2.996 117.408 120.570 -0.276 0.000 3.904 74 I HA 0.106 4.276 4.170 0.001 0.000 0.333 74 I C 1.131 176.840 176.117 -0.681 0.000 1.361 74 I CA -0.543 60.552 61.300 -0.342 0.000 1.116 74 I CB 0.227 37.948 38.000 -0.465 0.000 1.028 74 I HN -0.106 nan 8.210 nan 0.000 0.398 75 R N 1.964 122.092 120.500 -0.620 0.000 2.075 75 R HA 0.040 4.380 4.340 0.001 0.000 0.232 75 R C -0.357 175.758 176.300 -0.308 0.000 1.126 75 R CA 1.281 57.022 56.100 -0.598 0.000 0.963 75 R CB -2.070 28.023 30.300 -0.345 0.000 0.858 75 R HN 0.368 nan 8.270 nan 0.000 0.435 76 P HA -0.119 nan 4.420 nan 0.000 0.218 76 P C 0.890 177.989 177.300 -0.335 0.000 1.148 76 P CA 1.235 64.166 63.100 -0.281 0.000 0.822 76 P CB -0.161 31.326 31.700 -0.355 0.000 0.784 77 Y N -3.042 117.150 120.300 -0.181 0.000 2.337 77 Y HA -0.111 4.439 4.550 0.000 0.000 0.293 77 Y C 2.148 178.054 175.900 0.009 0.000 1.123 77 Y CA 0.654 58.728 58.100 -0.043 0.000 1.201 77 Y CB -0.956 37.502 38.460 -0.005 0.000 1.011 77 Y HN -0.018 nan 8.280 nan 0.000 0.545 78 W N 0.690 121.743 121.300 -0.412 0.000 2.381 78 W HA -0.064 4.597 4.660 0.002 0.000 0.301 78 W C 2.248 178.278 176.519 -0.816 0.000 1.205 78 W CA 0.723 57.723 57.345 -0.575 0.000 1.285 78 W CB -1.024 28.194 29.460 -0.403 0.000 1.133 78 W HN 0.006 nan 8.180 nan 0.000 0.521 79 R N 0.028 120.237 120.500 -0.486 0.000 2.127 79 R HA -0.130 4.210 4.340 0.001 0.000 0.238 79 R C 2.065 178.254 176.300 -0.185 0.000 1.134 79 R CA 1.684 57.495 56.100 -0.483 0.000 0.975 79 R CB -0.898 29.349 30.300 -0.089 0.000 0.865 79 R HN 0.040 nan 8.270 nan 0.000 0.447 80 S N 0.105 115.749 115.700 -0.092 0.000 2.419 80 S HA -0.124 4.346 4.470 0.001 0.000 0.233 80 S C 1.341 175.894 174.600 -0.079 0.000 1.016 80 S CA 1.151 59.303 58.200 -0.080 0.000 0.974 80 S CB -0.166 62.959 63.200 -0.126 0.000 0.786 80 S HN 0.368 nan 8.310 nan 0.000 0.492 81 Y N -0.262 120.067 120.300 0.048 0.000 2.448 81 Y HA 0.151 4.701 4.550 0.001 0.000 0.289 81 Y C 1.805 177.928 175.900 0.372 0.000 1.114 81 Y CA 0.078 58.317 58.100 0.232 0.000 1.235 81 Y CB -0.313 38.400 38.460 0.421 0.000 1.045 81 Y HN 0.176 nan 8.280 nan 0.000 0.554 82 F N 0.905 121.091 119.950 0.394 0.000 2.126 82 F HA -0.205 4.323 4.527 0.001 0.000 0.299 82 F C 2.082 177.986 175.800 0.174 0.000 1.096 82 F CA 1.031 59.193 58.000 0.270 0.000 1.255 82 F CB -1.302 37.843 39.000 0.242 0.000 0.997 82 F HN 0.194 nan 8.300 nan 0.000 0.479 83 E N -0.478 119.918 120.200 0.327 0.000 2.086 83 E HA -0.288 4.063 4.350 0.001 0.000 0.200 83 E C 1.270 177.959 176.600 0.148 0.000 1.012 83 E CA 1.616 58.129 56.400 0.188 0.000 0.812 83 E CB -0.450 29.317 29.700 0.112 0.000 0.743 83 E HN 0.201 nan 8.360 nan 0.000 0.453 84 N N 0.495 119.285 118.700 0.150 0.000 2.251 84 N HA 0.014 4.754 4.740 0.001 0.000 0.217 84 N C -1.031 174.564 175.510 0.141 0.000 1.124 84 N CA 0.113 53.233 53.050 0.116 0.000 0.843 84 N CB 0.488 39.025 38.487 0.082 0.000 1.024 84 N HN -0.087 nan 8.380 nan 0.000 0.501 85 T N 0.314 114.979 114.554 0.185 0.000 2.832 85 T HA 0.124 4.474 4.350 0.001 0.000 0.296 85 T C 0.619 175.387 174.700 0.114 0.000 0.968 85 T CA -0.212 61.993 62.100 0.176 0.000 1.107 85 T CB 1.273 70.273 68.868 0.220 0.000 0.916 85 T HN 0.100 nan 8.240 nan 0.000 0.517 86 D N 1.249 121.707 120.400 0.096 0.000 2.277 86 D HA 0.156 4.797 4.640 0.001 0.000 0.209 86 D C 0.384 176.721 176.300 0.062 0.000 0.970 86 D CA 0.431 54.469 54.000 0.064 0.000 0.874 86 D CB 0.510 41.339 40.800 0.048 0.000 0.982 86 D HN 0.350 nan 8.370 nan 0.000 0.504 87 I N 0.471 121.091 120.570 0.083 0.000 2.722 87 I HA 0.322 4.492 4.170 0.001 0.000 0.295 87 I C -2.100 174.064 176.117 0.078 0.000 1.161 87 I CA -1.150 60.202 61.300 0.087 0.000 1.032 87 I CB 2.334 40.397 38.000 0.106 0.000 1.244 87 I HN -0.284 nan 8.210 nan 0.000 0.421 88 L N 8.354 129.618 121.223 0.068 0.000 2.313 88 L HA 0.678 5.018 4.340 0.001 0.000 0.283 88 L C -1.446 175.453 176.870 0.047 0.000 1.013 88 L CA -0.081 54.777 54.840 0.030 0.000 0.816 88 L CB 1.074 43.127 42.059 -0.011 0.000 1.236 88 L HN 0.513 nan 8.230 nan 0.000 0.419 89 I N 5.735 126.321 120.570 0.026 0.000 2.355 89 I HA 0.240 4.410 4.170 0.001 0.000 0.288 89 I C -1.350 174.792 176.117 0.041 0.000 0.999 89 I CA -0.675 60.640 61.300 0.024 0.000 1.163 89 I CB 1.252 39.281 38.000 0.048 0.000 1.316 89 I HN 0.568 nan 8.210 nan 0.000 0.454 90 Y N 6.919 127.172 120.300 -0.078 0.000 2.331 90 Y HA 0.521 5.071 4.550 0.000 0.000 0.338 90 Y C -0.502 175.390 175.900 -0.013 0.000 0.976 90 Y CA -0.569 57.485 58.100 -0.077 0.000 1.137 90 Y CB 1.298 39.696 38.460 -0.104 0.000 1.172 90 Y HN 0.217 nan 8.280 nan 0.000 0.478 91 V N 7.852 127.521 119.914 -0.408 0.000 2.435 91 V HA 0.445 4.566 4.120 0.001 0.000 0.290 91 V C -0.171 175.764 176.094 -0.265 0.000 1.030 91 V CA -0.776 61.407 62.300 -0.194 0.000 0.881 91 V CB 1.347 33.087 31.823 -0.139 0.000 0.983 91 V HN 0.623 nan 8.190 nan 0.000 0.445 92 I N 2.992 123.520 120.570 -0.071 0.000 2.545 92 I HA 0.360 4.531 4.170 0.001 0.000 0.292 92 I C -0.650 175.488 176.117 0.035 0.000 1.040 92 I CA -0.581 60.709 61.300 -0.017 0.000 1.068 92 I CB 2.252 40.259 38.000 0.011 0.000 1.251 92 I HN 0.537 nan 8.210 nan 0.000 0.424 93 D N 4.053 124.503 120.400 0.084 0.000 2.374 93 D HA 0.126 4.766 4.640 0.001 0.000 0.240 93 D C 0.827 177.276 176.300 0.248 0.000 1.229 93 D CA 0.192 54.258 54.000 0.109 0.000 0.895 93 D CB 1.153 42.002 40.800 0.083 0.000 1.046 93 D HN 0.417 nan 8.370 nan 0.000 0.498 94 S N 2.563 118.381 115.700 0.197 0.000 2.440 94 S HA -0.125 4.345 4.470 0.001 0.000 0.238 94 S C 1.655 176.477 174.600 0.370 0.000 1.010 94 S CA 1.000 59.376 58.200 0.294 0.000 0.972 94 S CB 0.147 63.434 63.200 0.144 0.000 0.774 94 S HN 0.652 nan 8.310 nan 0.000 0.501 95 A N 0.505 123.428 122.820 0.173 0.000 2.275 95 A HA 0.133 4.453 4.320 0.001 0.000 0.212 95 A C 0.844 178.378 177.584 -0.083 0.000 1.201 95 A CA 0.013 52.078 52.037 0.047 0.000 0.843 95 A CB 0.114 19.127 19.000 0.022 0.000 0.873 95 A HN 0.242 nan 8.150 nan 0.000 0.492 96 D N 0.381 120.730 120.400 -0.085 0.000 2.639 96 D HA 0.201 4.841 4.640 0.001 0.000 0.233 96 D C 1.152 177.038 176.300 -0.690 0.000 1.161 96 D CA -0.193 53.680 54.000 -0.212 0.000 1.003 96 D CB -0.014 40.767 40.800 -0.032 0.000 1.034 96 D HN 0.291 nan 8.370 nan 0.000 0.514 97 R N 0.948 120.904 120.500 -0.907 0.000 2.096 97 R HA -0.095 4.245 4.340 0.001 0.000 0.235 97 R C 1.822 177.767 176.300 -0.592 0.000 1.127 97 R CA 0.986 56.336 56.100 -1.250 0.000 0.968 97 R CB 0.268 30.190 30.300 -0.631 0.000 0.861 97 R HN 0.260 nan 8.270 nan 0.000 0.440 98 K N 0.156 120.367 120.400 -0.316 0.000 2.211 98 K HA -0.129 4.192 4.320 0.001 0.000 0.204 98 K C 1.548 178.108 176.600 -0.067 0.000 1.047 98 K CA 1.149 57.351 56.287 -0.142 0.000 0.935 98 K CB 0.035 32.479 32.500 -0.093 0.000 0.728 98 K HN 0.154 nan 8.250 nan 0.000 0.452 99 R N -0.624 119.843 120.500 -0.056 0.000 2.468 99 R HA 0.183 4.523 4.340 0.001 0.000 0.280 99 R C 1.359 177.790 176.300 0.218 0.000 0.963 99 R CA -0.222 55.920 56.100 0.069 0.000 1.083 99 R CB 0.223 30.565 30.300 0.071 0.000 1.200 99 R HN 0.182 nan 8.270 nan 0.000 0.541 100 F N 1.630 121.596 119.950 0.027 0.000 2.126 100 F HA -0.249 4.278 4.527 -0.001 0.000 0.299 100 F C 2.573 178.390 175.800 0.029 0.000 1.096 100 F CA 1.062 59.080 58.000 0.029 0.000 1.255 100 F CB 0.142 39.154 39.000 0.019 0.000 0.997 100 F HN 0.221 nan 8.300 nan 0.000 0.479 101 E N 0.895 121.232 120.200 0.229 0.000 2.058 101 E HA -0.301 4.049 4.350 0.001 0.000 0.194 101 E C 2.026 178.688 176.600 0.102 0.000 0.997 101 E CA 1.585 58.060 56.400 0.126 0.000 0.801 101 E CB -0.188 29.565 29.700 0.089 0.000 0.746 101 E HN 0.502 nan 8.360 nan 0.000 0.450 102 E N -0.446 119.822 120.200 0.113 0.000 2.051 102 E HA -0.197 4.154 4.350 0.001 0.000 0.192 102 E C 2.061 178.737 176.600 0.126 0.000 0.991 102 E CA 1.716 58.180 56.400 0.106 0.000 0.799 102 E CB -0.241 29.521 29.700 0.104 0.000 0.748 102 E HN 0.174 nan 8.360 nan 0.000 0.449 103 T N -0.932 113.719 114.554 0.161 0.000 2.867 103 T HA -0.051 4.299 4.350 0.001 0.000 0.268 103 T C 1.597 176.380 174.700 0.139 0.000 1.057 103 T CA 1.371 63.597 62.100 0.209 0.000 1.136 103 T CB -0.517 68.496 68.868 0.242 0.000 0.874 103 T HN 0.395 nan 8.240 nan 0.000 0.466 104 G N 0.228 109.067 108.800 0.064 0.000 2.402 104 G HA2 -0.215 3.745 3.960 0.001 0.000 0.216 104 G HA3 -0.215 3.745 3.960 0.001 0.000 0.216 104 G C 1.551 176.418 174.900 -0.055 0.000 1.162 104 G CA 1.107 46.186 45.100 -0.034 0.000 0.777 104 G HN 0.482 nan 8.290 nan 0.000 0.539 105 Q N 0.438 120.239 119.800 0.001 0.000 2.079 105 Q HA -0.050 4.290 4.340 0.001 0.000 0.200 105 Q C 2.422 178.425 176.000 0.005 0.000 0.974 105 Q CA 1.358 57.162 55.803 0.002 0.000 0.840 105 Q CB -0.233 28.524 28.738 0.033 0.000 0.898 105 Q HN 0.421 nan 8.270 nan 0.000 0.430 106 E N -0.098 120.131 120.200 0.049 0.000 2.077 106 E HA -0.167 4.183 4.350 0.001 0.000 0.193 106 E C 1.941 178.506 176.600 -0.059 0.000 0.989 106 E CA 0.991 57.446 56.400 0.090 0.000 0.800 106 E CB -0.406 29.425 29.700 0.218 0.000 0.746 106 E HN 0.333 nan 8.360 nan 0.000 0.452 107 L N 1.241 122.295 121.223 -0.282 0.000 2.017 107 L HA -0.134 4.207 4.340 0.001 0.000 0.208 107 L C 2.211 178.886 176.870 -0.325 0.000 1.073 107 L CA 1.942 56.419 54.840 -0.605 0.000 0.745 107 L CB -1.018 40.526 42.059 -0.857 0.000 0.894 107 L HN 0.024 nan 8.230 nan 0.000 0.432 108 T N -0.366 114.059 114.554 -0.215 0.000 2.665 108 T HA -0.228 4.122 4.350 0.001 0.000 0.268 108 T C 1.718 176.360 174.700 -0.097 0.000 1.035 108 T CA 1.945 63.956 62.100 -0.148 0.000 1.151 108 T CB -0.258 68.548 68.868 -0.103 0.000 0.862 108 T HN 0.480 nan 8.240 nan 0.000 0.438 109 E N 0.475 120.645 120.200 -0.050 0.000 2.110 109 E HA -0.040 4.311 4.350 0.001 0.000 0.193 109 E C 2.245 178.848 176.600 0.005 0.000 0.988 109 E CA 0.728 57.132 56.400 0.007 0.000 0.804 109 E CB -0.243 29.498 29.700 0.068 0.000 0.745 109 E HN 0.416 nan 8.360 nan 0.000 0.458 110 L N 0.562 121.760 121.223 -0.042 0.000 2.046 110 L HA -0.172 4.169 4.340 0.001 0.000 0.208 110 L C 2.186 178.962 176.870 -0.157 0.000 1.077 110 L CA 0.859 55.636 54.840 -0.106 0.000 0.747 110 L CB -0.246 41.707 42.059 -0.177 0.000 0.896 110 L HN 0.201 nan 8.230 nan 0.000 0.432 111 L N -0.691 120.442 121.223 -0.150 0.000 2.622 111 L HA -0.090 4.250 4.340 0.001 0.000 0.233 111 L C 1.734 178.557 176.870 -0.077 0.000 1.156 111 L CA 0.559 55.322 54.840 -0.128 0.000 0.866 111 L CB -0.349 41.622 42.059 -0.148 0.000 0.980 111 L HN 0.336 nan 8.230 nan 0.000 0.448 112 E N -0.661 119.508 120.200 -0.052 0.000 2.452 112 E HA 0.028 4.379 4.350 0.001 0.000 0.197 112 E C 0.120 176.726 176.600 0.010 0.000 1.022 112 E CA -0.199 56.190 56.400 -0.017 0.000 0.890 112 E CB 0.458 30.155 29.700 -0.005 0.000 0.918 112 E HN 0.314 nan 8.360 nan 0.000 0.496 113 E N 1.892 122.097 120.200 0.008 0.000 2.328 113 E HA -0.078 4.272 4.350 0.001 0.000 0.265 113 E C 0.654 177.290 176.600 0.060 0.000 1.057 113 E CA 0.240 56.680 56.400 0.066 0.000 0.916 113 E CB 1.025 30.764 29.700 0.066 0.000 0.993 113 E HN 0.303 nan 8.360 nan 0.000 0.446 114 E N 3.792 124.042 120.200 0.083 0.000 2.130 114 E HA -0.236 4.115 4.350 0.001 0.000 0.196 114 E C 0.802 177.457 176.600 0.091 0.000 0.998 114 E CA 1.110 57.552 56.400 0.071 0.000 0.806 114 E CB 0.306 30.046 29.700 0.067 0.000 0.738 114 E HN 0.140 nan 8.360 nan 0.000 0.459 115 K N 0.091 120.584 120.400 0.155 0.000 2.442 115 K HA -0.044 4.276 4.320 0.001 0.000 0.198 115 K C 1.529 178.226 176.600 0.161 0.000 1.042 115 K CA 0.574 56.980 56.287 0.198 0.000 0.958 115 K CB 0.050 32.751 32.500 0.334 0.000 0.766 115 K HN 0.336 nan 8.250 nan 0.000 0.474 116 L N 0.946 122.205 121.223 0.060 0.000 2.769 116 L HA 0.123 4.463 4.340 0.001 0.000 0.240 116 L C 0.632 177.497 176.870 -0.008 0.000 1.163 116 L CA -0.347 54.477 54.840 -0.027 0.000 0.962 116 L CB 0.393 42.324 42.059 -0.212 0.000 1.258 116 L HN -0.079 nan 8.230 nan 0.000 0.513 117 S N -0.805 114.907 115.700 0.021 0.000 2.552 117 S HA -0.053 4.417 4.470 0.001 0.000 0.289 117 S C 1.332 175.945 174.600 0.022 0.000 1.304 117 S CA 0.071 58.282 58.200 0.019 0.000 1.063 117 S CB 0.181 63.398 63.200 0.027 0.000 0.848 117 S HN 0.522 nan 8.310 nan 0.000 0.499 118 C N 2.303 121.616 119.300 0.021 0.000 4.663 118 C HA -0.145 4.315 4.460 0.001 0.000 0.272 118 C C 0.652 175.661 174.990 0.032 0.000 1.566 118 C CA 0.342 59.376 59.018 0.028 0.000 1.735 118 C CB -2.969 24.785 27.740 0.023 0.000 1.857 118 C HN 0.773 nan 8.230 nan 0.000 0.674 119 V N 2.444 122.375 119.914 0.029 0.000 2.470 119 V HA 0.237 4.357 4.120 0.001 0.000 0.276 119 V C -1.453 174.679 176.094 0.063 0.000 1.040 119 V CA -0.392 61.929 62.300 0.036 0.000 1.008 119 V CB 0.643 32.480 31.823 0.023 0.000 0.990 119 V HN 0.140 nan 8.190 nan 0.000 0.477 120 P HA 0.127 nan 4.420 nan 0.000 0.267 120 P C -0.769 176.668 177.300 0.230 0.000 1.200 120 P CA 0.184 63.393 63.100 0.182 0.000 0.772 120 P CB 0.729 32.481 31.700 0.086 0.000 0.855 121 V N 5.002 125.102 119.914 0.309 0.000 2.577 121 V HA 0.509 4.629 4.120 0.001 0.000 0.303 121 V C -1.274 174.871 176.094 0.085 0.000 1.042 121 V CA -0.975 61.427 62.300 0.170 0.000 0.872 121 V CB 1.473 33.324 31.823 0.046 0.000 0.998 121 V HN 0.298 nan 8.190 nan 0.000 0.423 122 L N 7.900 129.130 121.223 0.012 0.000 2.296 122 L HA 0.711 5.052 4.340 0.001 0.000 0.286 122 L C -0.802 175.926 176.870 -0.237 0.000 1.023 122 L CA 0.173 54.850 54.840 -0.271 0.000 0.812 122 L CB 1.381 43.292 42.059 -0.247 0.000 1.223 122 L HN 0.630 nan 8.230 nan 0.000 0.421 123 I N 5.971 126.394 120.570 -0.245 0.000 2.321 123 I HA 0.309 4.479 4.170 0.001 0.000 0.291 123 I C -0.737 175.306 176.117 -0.125 0.000 0.998 123 I CA 0.117 61.358 61.300 -0.097 0.000 1.227 123 I CB 0.897 38.866 38.000 -0.053 0.000 1.368 123 I HN 0.366 nan 8.210 nan 0.000 0.466 124 F N 5.263 125.195 119.950 -0.029 0.000 2.371 124 F HA 0.535 5.062 4.527 -0.000 0.000 0.363 124 F C 0.708 176.480 175.800 -0.047 0.000 1.122 124 F CA -0.953 57.019 58.000 -0.047 0.000 1.129 124 F CB 1.162 40.130 39.000 -0.054 0.000 1.173 124 F HN 0.505 nan 8.300 nan 0.000 0.489 125 A N 4.476 127.406 122.820 0.182 0.000 2.807 125 A HA 0.269 4.590 4.320 0.001 0.000 0.307 125 A C 0.313 177.940 177.584 0.072 0.000 1.532 125 A CA -0.416 51.668 52.037 0.078 0.000 1.215 125 A CB -0.737 18.285 19.000 0.035 0.000 1.127 125 A HN 0.687 nan 8.150 nan 0.000 0.543 126 N N 1.333 120.060 118.700 0.044 0.000 2.381 126 N HA 0.201 4.941 4.740 0.001 0.000 0.254 126 N C 0.205 175.716 175.510 0.001 0.000 1.264 126 N CA 0.127 53.169 53.050 -0.014 0.000 0.942 126 N CB 0.208 38.660 38.487 -0.058 0.000 1.190 126 N HN 0.525 nan 8.380 nan 0.000 0.495 127 K N -0.288 120.097 120.400 -0.025 0.000 3.129 127 K HA -0.191 4.129 4.320 0.001 0.000 0.273 127 K C -0.070 176.534 176.600 0.007 0.000 1.123 127 K CA 0.243 56.524 56.287 -0.010 0.000 0.800 127 K CB -1.071 31.432 32.500 0.006 0.000 1.238 127 K HN 0.597 nan 8.250 nan 0.000 0.492 128 Q N 0.761 120.564 119.800 0.004 0.000 2.515 128 Q HA -0.114 4.226 4.340 0.001 0.000 0.212 128 Q C 1.521 177.525 176.000 0.008 0.000 0.970 128 Q CA 1.520 57.332 55.803 0.015 0.000 0.941 128 Q CB 0.018 28.767 28.738 0.017 0.000 0.998 128 Q HN 0.631 nan 8.270 nan 0.000 0.518 129 D N -0.667 119.731 120.400 -0.003 0.000 2.277 129 D HA -0.092 4.549 4.640 0.001 0.000 0.208 129 D C 0.648 176.948 176.300 0.000 0.000 0.962 129 D CA 0.043 54.041 54.000 -0.004 0.000 0.865 129 D CB 0.032 40.824 40.800 -0.013 0.000 0.939 129 D HN 0.187 nan 8.370 nan 0.000 0.510 130 L N 0.986 122.211 121.223 0.004 0.000 2.426 130 L HA 0.098 4.439 4.340 0.001 0.000 0.271 130 L C 1.615 178.491 176.870 0.010 0.000 1.169 130 L CA -0.450 54.394 54.840 0.006 0.000 0.836 130 L CB 1.339 43.402 42.059 0.008 0.000 1.112 130 L HN -0.121 nan 8.230 nan 0.000 0.465 131 L N 1.803 123.031 121.223 0.007 0.000 2.610 131 L HA -0.042 4.298 4.340 0.001 0.000 0.232 131 L C 1.613 178.489 176.870 0.010 0.000 1.149 131 L CA 0.513 55.358 54.840 0.008 0.000 0.872 131 L CB -0.628 41.434 42.059 0.004 0.000 0.992 131 L HN 0.853 nan 8.230 nan 0.000 0.447 132 T N -4.090 110.470 114.554 0.011 0.000 3.054 132 T HA 0.347 4.698 4.350 0.001 0.000 0.255 132 T C 0.793 175.509 174.700 0.027 0.000 1.035 132 T CA -0.038 62.067 62.100 0.009 0.000 0.941 132 T CB 0.266 69.131 68.868 -0.005 0.000 1.026 132 T HN 0.138 nan 8.240 nan 0.000 0.533 133 A N 1.631 124.476 122.820 0.042 0.000 2.454 133 A HA 0.728 5.049 4.320 0.001 0.000 0.260 133 A C 0.847 178.491 177.584 0.099 0.000 1.106 133 A CA -0.378 51.705 52.037 0.077 0.000 0.780 133 A CB -0.369 18.668 19.000 0.061 0.000 1.044 133 A HN 0.750 nan 8.150 nan 0.000 0.498 134 A N 4.894 127.819 122.820 0.175 0.000 2.445 134 A HA 0.566 4.886 4.320 0.001 0.000 0.242 134 A C -1.982 175.670 177.584 0.113 0.000 1.075 134 A CA -1.236 50.912 52.037 0.186 0.000 0.777 134 A CB -0.346 18.886 19.000 0.387 0.000 1.013 134 A HN 0.716 nan 8.150 nan 0.000 0.493 135 P HA 0.126 nan 4.420 nan 0.000 0.268 135 P C 0.656 177.974 177.300 0.030 0.000 1.204 135 P CA 0.601 63.730 63.100 0.049 0.000 0.768 135 P CB 1.073 32.798 31.700 0.042 0.000 0.842 136 A N 3.362 126.196 122.820 0.023 0.000 1.940 136 A HA -0.186 4.134 4.320 0.001 0.000 0.219 136 A C 2.538 180.130 177.584 0.013 0.000 1.176 136 A CA 2.190 54.233 52.037 0.009 0.000 0.631 136 A CB -1.455 17.556 19.000 0.019 0.000 0.814 136 A HN 0.586 nan 8.150 nan 0.000 0.446 137 S N -0.646 115.072 115.700 0.030 0.000 2.382 137 S HA -0.185 4.285 4.470 0.001 0.000 0.228 137 S C 1.864 176.487 174.600 0.037 0.000 1.027 137 S CA 1.669 59.898 58.200 0.048 0.000 0.991 137 S CB -0.334 62.892 63.200 0.042 0.000 0.823 137 S HN 0.680 nan 8.310 nan 0.000 0.469 138 E N 0.150 120.362 120.200 0.019 0.000 2.158 138 E HA 0.012 4.362 4.350 0.001 0.000 0.191 138 E C 2.000 178.581 176.600 -0.031 0.000 0.982 138 E CA 0.949 57.356 56.400 0.011 0.000 0.823 138 E CB -0.135 29.584 29.700 0.031 0.000 0.766 138 E HN 0.556 nan 8.360 nan 0.000 0.468 139 I N 1.256 121.781 120.570 -0.075 0.000 2.226 139 I HA -0.263 3.907 4.170 0.001 0.000 0.245 139 I C 2.565 178.594 176.117 -0.148 0.000 1.100 139 I CA 0.886 62.070 61.300 -0.194 0.000 1.374 139 I CB -0.284 37.571 38.000 -0.242 0.000 1.057 139 I HN 0.074 nan 8.210 nan 0.000 0.413 140 A N 0.578 123.354 122.820 -0.074 0.000 1.908 140 A HA -0.238 4.082 4.320 0.001 0.000 0.218 140 A C 2.204 179.761 177.584 -0.044 0.000 1.181 140 A CA 1.799 53.796 52.037 -0.068 0.000 0.627 140 A CB -0.583 18.455 19.000 0.063 0.000 0.818 140 A HN 0.469 nan 8.150 nan 0.000 0.445 141 E N -0.857 119.355 120.200 0.021 0.000 2.106 141 E HA -0.090 4.260 4.350 0.001 0.000 0.192 141 E C 2.117 178.699 176.600 -0.031 0.000 0.984 141 E CA 0.703 57.119 56.400 0.027 0.000 0.806 141 E CB -0.365 29.346 29.700 0.020 0.000 0.750 141 E HN 0.614 nan 8.360 nan 0.000 0.458 142 G N 1.195 109.962 108.800 -0.056 0.000 2.448 142 G HA2 -0.189 3.771 3.960 0.001 0.000 0.219 142 G HA3 -0.189 3.771 3.960 0.001 0.000 0.219 142 G C 1.459 176.300 174.900 -0.099 0.000 1.127 142 G CA 0.314 45.376 45.100 -0.064 0.000 0.766 142 G HN 0.100 nan 8.290 nan 0.000 0.552 143 L N 0.188 121.321 121.223 -0.149 0.000 2.592 143 L HA 0.149 4.489 4.340 0.001 0.000 0.227 143 L C 0.492 177.232 176.870 -0.217 0.000 1.127 143 L CA -0.174 54.551 54.840 -0.192 0.000 0.884 143 L CB -0.267 41.643 42.059 -0.247 0.000 1.065 143 L HN 0.161 nan 8.230 nan 0.000 0.457 144 N N 0.282 118.881 118.700 -0.168 0.000 2.721 144 N HA -0.228 4.513 4.740 0.001 0.000 0.249 144 N C 0.924 176.255 175.510 -0.298 0.000 1.072 144 N CA 0.616 53.572 53.050 -0.156 0.000 0.710 144 N CB -1.638 36.776 38.487 -0.121 0.000 0.993 144 N HN 0.403 nan 8.380 nan 0.000 0.547 145 L N -0.611 120.315 121.223 -0.494 0.000 2.131 145 L HA -0.164 4.176 4.340 0.001 0.000 0.210 145 L C 1.749 177.977 176.870 -1.069 0.000 1.092 145 L CA 1.413 55.617 54.840 -1.061 0.000 0.759 145 L CB -0.403 40.700 42.059 -1.593 0.000 0.903 145 L HN 0.329 nan 8.230 nan 0.000 0.435 146 H N -1.104 117.748 119.070 -0.363 0.000 2.559 146 H HA -0.074 4.482 4.556 -0.000 0.000 0.273 146 H C 2.162 177.484 175.328 -0.009 0.000 1.000 146 H CA 1.347 57.396 56.048 0.002 0.000 1.195 146 H CB -0.029 29.785 29.762 0.087 0.000 1.368 146 H HN 0.373 nan 8.280 nan 0.000 0.592 147 T N -1.983 112.544 114.554 -0.045 0.000 3.100 147 T HA 0.098 4.449 4.350 0.001 0.000 0.253 147 T C 0.797 175.469 174.700 -0.048 0.000 1.118 147 T CA -0.161 61.923 62.100 -0.026 0.000 1.058 147 T CB -0.196 68.639 68.868 -0.055 0.000 0.953 147 T HN 0.133 nan 8.240 nan 0.000 0.515 148 I N 2.755 123.247 120.570 -0.130 0.000 2.581 148 I HA 0.193 4.363 4.170 0.001 0.000 0.285 148 I C 1.379 177.548 176.117 0.086 0.000 1.129 148 I CA -0.341 60.905 61.300 -0.090 0.000 1.397 148 I CB 0.606 38.438 38.000 -0.280 0.000 1.399 148 I HN 0.121 nan 8.210 nan 0.000 0.537 149 R N 3.768 124.305 120.500 0.062 0.000 2.369 149 R HA 0.030 4.370 4.340 0.001 0.000 0.210 149 R C 0.724 177.067 176.300 0.072 0.000 0.881 149 R CA 0.225 56.374 56.100 0.082 0.000 1.031 149 R CB 0.024 30.356 30.300 0.053 0.000 1.184 149 R HN 0.687 nan 8.270 nan 0.000 0.581 150 D N 1.855 122.286 120.400 0.051 0.000 2.352 150 D HA -0.014 4.627 4.640 0.001 0.000 0.236 150 D C 0.310 176.644 176.300 0.055 0.000 1.148 150 D CA -0.068 53.958 54.000 0.042 0.000 0.844 150 D CB 0.038 40.849 40.800 0.020 0.000 0.933 150 D HN 0.223 nan 8.370 nan 0.000 0.507 151 R N -1.859 118.697 120.500 0.095 0.000 3.033 151 R HA 0.343 4.683 4.340 0.001 0.000 0.284 151 R C -1.448 174.970 176.300 0.196 0.000 0.997 151 R CA -1.012 55.158 56.100 0.116 0.000 0.851 151 R CB 0.361 30.721 30.300 0.099 0.000 1.297 151 R HN -0.111 nan 8.270 nan 0.000 0.518 152 V N -0.406 119.625 119.914 0.195 0.000 2.644 152 V HA 0.807 4.927 4.120 0.001 0.000 0.295 152 V C -0.142 176.207 176.094 0.425 0.000 1.053 152 V CA -0.368 62.077 62.300 0.242 0.000 0.987 152 V CB 0.985 32.913 31.823 0.175 0.000 1.006 152 V HN 0.815 nan 8.190 nan 0.000 0.472 153 W N 2.960 124.370 121.300 0.183 0.000 3.042 153 W HA 0.848 5.508 4.660 -0.000 0.000 0.342 153 W C -1.510 174.736 176.519 -0.456 0.000 1.240 153 W CA -0.994 56.302 57.345 -0.081 0.000 1.166 153 W CB 1.878 31.242 29.460 -0.160 0.000 1.469 153 W HN 0.778 nan 8.180 nan 0.000 0.579 154 Q N 1.845 121.252 119.800 -0.655 0.000 2.386 154 Q HA 0.584 4.925 4.340 0.001 0.000 0.274 154 Q C -2.289 173.441 176.000 -0.451 0.000 1.011 154 Q CA -0.527 54.690 55.803 -0.976 0.000 0.867 154 Q CB 2.882 30.320 28.738 -2.168 0.000 1.409 154 Q HN 0.632 nan 8.270 nan 0.000 0.395 155 I N 2.502 122.936 120.570 -0.227 0.000 2.441 155 I HA 0.649 4.819 4.170 0.001 0.000 0.295 155 I C -1.488 174.532 176.117 -0.162 0.000 0.994 155 I CA -0.541 60.686 61.300 -0.122 0.000 1.144 155 I CB 1.652 39.669 38.000 0.028 0.000 1.314 155 I HN 0.762 nan 8.210 nan 0.000 0.445 156 Q N 5.106 124.832 119.800 -0.125 0.000 2.304 156 Q HA 0.415 4.756 4.340 0.001 0.000 0.270 156 Q C -1.446 174.638 176.000 0.140 0.000 1.035 156 Q CA -0.439 55.354 55.803 -0.016 0.000 0.781 156 Q CB 2.084 30.794 28.738 -0.048 0.000 1.261 156 Q HN 0.685 nan 8.270 nan 0.000 0.444 157 S N 2.545 118.302 115.700 0.095 0.000 2.531 157 S HA 0.594 5.065 4.470 0.001 0.000 0.279 157 S C -0.307 174.356 174.600 0.105 0.000 1.305 157 S CA -0.087 58.167 58.200 0.089 0.000 1.058 157 S CB -0.486 62.743 63.200 0.048 0.000 0.899 157 S HN 0.813 nan 8.310 nan 0.000 0.493 158 C N 1.109 120.445 119.300 0.061 0.000 3.320 158 C HA 0.898 5.358 4.460 0.001 0.000 0.335 158 C C -0.526 174.416 174.990 -0.081 0.000 1.430 158 C CA -0.949 58.048 59.018 -0.034 0.000 1.271 158 C CB 1.150 28.778 27.740 -0.188 0.000 1.609 158 C HN 0.635 nan 8.230 nan 0.000 0.457 159 S N -0.037 115.593 115.700 -0.117 0.000 2.789 159 S HA 0.629 5.099 4.470 0.001 0.000 0.286 159 S C 0.616 175.129 174.600 -0.145 0.000 1.153 159 S CA 0.344 58.483 58.200 -0.102 0.000 1.084 159 S CB 1.036 64.200 63.200 -0.060 0.000 1.036 159 S HN 2.002 nan 8.310 nan 0.000 0.484 160 A N 4.483 127.197 122.820 -0.176 0.000 2.067 160 A HA 0.046 4.367 4.320 0.001 0.000 0.219 160 A C 1.827 179.341 177.584 -0.117 0.000 1.158 160 A CA 1.173 53.099 52.037 -0.185 0.000 0.661 160 A CB -0.488 18.398 19.000 -0.190 0.000 0.801 160 A HN 0.829 nan 8.150 nan 0.000 0.452 161 L N 0.312 121.482 121.223 -0.088 0.000 2.005 161 L HA -0.105 4.235 4.340 0.001 0.000 0.207 161 L C 2.668 179.505 176.870 -0.055 0.000 1.072 161 L CA 2.947 57.751 54.840 -0.061 0.000 0.744 161 L CB -0.790 41.241 42.059 -0.046 0.000 0.895 161 L HN 0.510 nan 8.230 nan 0.000 0.433 162 T N -4.413 110.108 114.554 -0.055 0.000 3.057 162 T HA 0.306 4.656 4.350 0.001 0.000 0.254 162 T C 1.532 176.201 174.700 -0.051 0.000 1.094 162 T CA 0.535 62.608 62.100 -0.044 0.000 1.088 162 T CB 0.081 68.928 68.868 -0.034 0.000 0.934 162 T HN 0.659 nan 8.240 nan 0.000 0.497 163 G N 1.139 109.895 108.800 -0.073 0.000 2.195 163 G HA2 -0.263 3.698 3.960 0.001 0.000 0.246 163 G HA3 -0.263 3.698 3.960 0.001 0.000 0.246 163 G C -0.122 174.736 174.900 -0.070 0.000 0.984 163 G CA 0.170 45.222 45.100 -0.080 0.000 0.633 163 G HN 0.812 nan 8.290 nan 0.000 0.525 164 E N 0.469 120.636 120.200 -0.055 0.000 2.465 164 E HA 0.381 4.732 4.350 0.001 0.000 0.260 164 E C 1.623 178.204 176.600 -0.031 0.000 0.980 164 E CA 1.135 57.516 56.400 -0.032 0.000 0.927 164 E CB -0.228 29.459 29.700 -0.022 0.000 0.934 164 E HN 1.488 nan 8.360 nan 0.000 0.459 165 G N 2.678 111.481 108.800 0.006 0.000 2.234 165 G HA2 -0.343 3.617 3.960 0.001 0.000 0.260 165 G HA3 -0.343 3.617 3.960 0.001 0.000 0.260 165 G C 0.933 175.900 174.900 0.113 0.000 0.987 165 G CA 0.374 45.509 45.100 0.057 0.000 0.625 165 G HN 0.484 nan 8.290 nan 0.000 0.532 166 V N 0.595 120.508 119.914 -0.003 0.000 2.307 166 V HA -0.206 3.915 4.120 0.001 0.000 0.245 166 V C 2.652 178.841 176.094 0.158 0.000 1.045 166 V CA 2.930 65.222 62.300 -0.013 0.000 1.024 166 V CB -0.459 31.255 31.823 -0.180 0.000 0.651 166 V HN 0.600 nan 8.190 nan 0.000 0.449 167 Q N -0.389 119.458 119.800 0.078 0.000 2.119 167 Q HA -0.232 4.108 4.340 0.001 0.000 0.201 167 Q C 1.966 178.031 176.000 0.108 0.000 0.972 167 Q CA 1.722 57.571 55.803 0.076 0.000 0.847 167 Q CB -0.084 28.677 28.738 0.038 0.000 0.903 167 Q HN 0.624 nan 8.270 nan 0.000 0.433 168 D N -0.591 119.878 120.400 0.116 0.000 2.144 168 D HA -0.131 4.509 4.640 0.001 0.000 0.199 168 D C 1.668 178.054 176.300 0.145 0.000 0.984 168 D CA 1.402 55.470 54.000 0.113 0.000 0.834 168 D CB -0.377 40.479 40.800 0.093 0.000 0.955 168 D HN 0.476 nan 8.370 nan 0.000 0.465 169 G N 0.565 109.489 108.800 0.206 0.000 2.402 169 G HA2 -0.203 3.758 3.960 0.001 0.000 0.216 169 G HA3 -0.203 3.758 3.960 0.001 0.000 0.216 169 G C 1.523 176.506 174.900 0.139 0.000 1.162 169 G CA 0.405 45.568 45.100 0.103 0.000 0.777 169 G HN 0.104 nan 8.290 nan 0.000 0.539 170 M N 1.249 120.959 119.600 0.183 0.000 2.296 170 M HA 0.037 4.517 4.480 0.001 0.000 0.265 170 M C 2.035 178.400 176.300 0.108 0.000 1.064 170 M CA 0.448 55.817 55.300 0.116 0.000 1.109 170 M CB -1.125 31.505 32.600 0.049 0.000 1.396 170 M HN 0.129 nan 8.290 nan 0.000 0.430 171 N N -0.734 118.037 118.700 0.118 0.000 2.188 171 N HA -0.184 4.556 4.740 0.001 0.000 0.184 171 N C 1.497 177.068 175.510 0.101 0.000 1.018 171 N CA 1.008 54.114 53.050 0.094 0.000 0.858 171 N CB -0.417 38.121 38.487 0.086 0.000 0.989 171 N HN 0.541 nan 8.380 nan 0.000 0.426 172 W N 1.771 123.053 121.300 -0.029 0.000 2.381 172 W HA -0.085 4.574 4.660 -0.002 0.000 0.301 172 W C 1.919 178.414 176.519 -0.040 0.000 1.205 172 W CA 0.822 58.136 57.345 -0.052 0.000 1.285 172 W CB -0.333 29.073 29.460 -0.090 0.000 1.133 172 W HN -0.244 nan 8.180 nan 0.000 0.521 173 V N 0.272 120.262 119.914 0.127 0.000 2.332 173 V HA -0.397 3.723 4.120 0.001 0.000 0.248 173 V C 2.291 178.313 176.094 -0.121 0.000 1.055 173 V CA 2.056 64.345 62.300 -0.019 0.000 1.038 173 V CB -1.367 30.531 31.823 0.125 0.000 0.651 173 V HN 0.350 nan 8.190 nan 0.000 0.450 174 C N -0.359 118.924 119.300 -0.028 0.000 2.419 174 C HA -0.112 4.348 4.460 0.001 0.000 0.281 174 C C 2.591 177.514 174.990 -0.112 0.000 1.336 174 C CA 0.755 59.768 59.018 -0.009 0.000 1.770 174 C CB -1.077 26.698 27.740 0.059 0.000 1.929 174 C HN 0.538 nan 8.230 nan 0.000 0.509 175 K N 0.549 120.823 120.400 -0.211 0.000 2.365 175 K HA 0.030 4.350 4.320 0.001 0.000 0.197 175 K C 0.822 177.216 176.600 -0.344 0.000 1.042 175 K CA 0.603 56.741 56.287 -0.249 0.000 0.987 175 K CB -0.047 32.296 32.500 -0.262 0.000 0.779 175 K HN 0.561 nan 8.250 nan 0.000 0.484 176 N N 0.773 119.183 118.700 -0.483 0.000 2.282 176 N HA 0.073 4.813 4.740 0.001 0.000 0.240 176 N C -0.219 175.118 175.510 -0.287 0.000 1.182 176 N CA 0.012 52.772 53.050 -0.483 0.000 0.874 176 N CB 1.121 39.066 38.487 -0.904 0.000 1.126 176 N HN -0.131 nan 8.380 nan 0.000 0.516 177 V N 0.000 119.801 119.914 -0.189 0.000 2.409 177 V HA 0.000 4.120 4.120 0.001 0.000 0.244 177 V CA 0.000 62.236 62.300 -0.106 0.000 1.235 177 V CB 0.000 31.781 31.823 -0.070 0.000 1.184 177 V HN 0.000 nan 8.190 nan 0.000 0.556