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 3ey5_1_A DATA FIRST_RESID 2 DATA SEQUENCE IRFQPITTSD VQHYKFXEEL LVESFPPEEY RELEHLREYT DRIGNFHNNI DATA SEQUENCE IFDDDLPIGF ITYWDFDEFY YVEHFATNPA LRNGGYGKRT LEHLCEFLKR DATA SEQUENCE PIVLEVERPV EEXAKRRINF YQRHGFTLWE KDYYQPPYKE GDDFLPXYLX DATA SEQUENCE VHGNLDAEKD YEGIRHKLHT IVYGVK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.823 176.117 -0.490 0.000 1.063 2 I CA 0.000 60.983 61.300 -0.529 0.000 1.566 2 I CB 0.000 37.569 38.000 -0.718 0.000 1.214 3 R N 4.522 124.739 120.500 -0.473 0.000 2.548 3 R HA 0.670 4.309 4.340 -1.168 0.000 0.280 3 R C -2.137 173.856 176.300 -0.512 0.000 1.061 3 R CA -0.468 55.407 56.100 -0.376 0.000 0.915 3 R CB 1.947 32.143 30.300 -0.174 0.000 1.210 3 R HN 0.377 nan 8.270 nan 0.000 0.442 4 F N 3.072 122.821 119.950 -0.335 0.000 2.420 4 F HA 0.329 4.150 4.527 -1.175 0.000 0.342 4 F C 0.012 175.678 175.800 -0.222 0.000 1.113 4 F CA -0.526 57.245 58.000 -0.382 0.000 1.059 4 F CB 1.947 40.373 39.000 -0.956 0.000 1.128 4 F HN 0.412 nan 8.300 nan 0.000 0.475 5 Q N 3.329 123.231 119.800 0.170 0.000 2.290 5 Q HA 0.563 4.202 4.340 -1.168 0.000 0.269 5 Q C -3.135 172.989 176.000 0.206 0.000 1.016 5 Q CA -2.482 53.432 55.803 0.184 0.000 0.754 5 Q CB 2.174 31.007 28.738 0.159 0.000 1.247 5 Q HN 0.225 nan 8.270 nan 0.000 0.451 6 P HA 0.030 nan 4.420 nan 0.000 0.266 6 P C -1.046 176.352 177.300 0.162 0.000 1.193 6 P CA 0.202 63.408 63.100 0.176 0.000 0.770 6 P CB 0.437 32.242 31.700 0.175 0.000 0.836 7 I N 1.740 122.398 120.570 0.148 0.000 2.647 7 I HA 0.393 3.862 4.170 -1.168 0.000 0.295 7 I C -0.092 176.122 176.117 0.162 0.000 1.078 7 I CA -0.103 61.308 61.300 0.184 0.000 1.048 7 I CB 2.127 40.267 38.000 0.233 0.000 1.239 7 I HN 0.333 nan 8.210 nan 0.000 0.421 8 T N 0.016 114.656 114.554 0.144 0.000 2.949 8 T HA 0.293 3.942 4.350 -1.168 0.000 0.287 8 T C 1.014 175.736 174.700 0.036 0.000 1.034 8 T CA 0.061 62.207 62.100 0.078 0.000 1.018 8 T CB 1.302 70.186 68.868 0.027 0.000 1.135 8 T HN 0.697 nan 8.240 nan 0.000 0.532 9 T N -1.643 112.801 114.554 -0.183 0.000 3.098 9 T HA -0.063 3.586 4.350 -1.168 0.000 0.266 9 T C 1.788 176.392 174.700 -0.160 0.000 1.145 9 T CA 0.883 62.730 62.100 -0.422 0.000 1.092 9 T CB -0.809 67.696 68.868 -0.604 0.000 0.908 9 T HN 0.448 nan 8.240 nan 0.000 0.526 10 S N 1.730 117.388 115.700 -0.070 0.000 2.447 10 S HA -0.021 3.748 4.470 -1.168 0.000 0.233 10 S C 0.641 175.239 174.600 -0.002 0.000 1.006 10 S CA 0.551 58.733 58.200 -0.030 0.000 0.957 10 S CB -0.187 63.005 63.200 -0.013 0.000 0.773 10 S HN 0.607 nan 8.310 nan 0.000 0.507 11 D N 1.896 122.320 120.400 0.039 0.000 2.631 11 D HA 0.219 4.158 4.640 -1.168 0.000 0.227 11 D C 1.111 177.443 176.300 0.053 0.000 1.146 11 D CA -0.066 53.965 54.000 0.052 0.000 1.009 11 D CB 0.756 41.652 40.800 0.160 0.000 1.057 11 D HN -0.025 nan 8.370 nan 0.000 0.509 12 V N 1.808 121.725 119.914 0.006 0.000 2.233 12 V HA -0.366 3.053 4.120 -1.168 0.000 0.252 12 V C 2.694 178.817 176.094 0.048 0.000 1.063 12 V CA 2.393 64.709 62.300 0.026 0.000 1.032 12 V CB -0.306 31.513 31.823 -0.006 0.000 0.645 12 V HN 0.506 nan 8.190 nan 0.000 0.446 13 Q N -1.381 118.389 119.800 -0.049 0.000 2.050 13 Q HA -0.254 3.386 4.340 -1.168 0.000 0.202 13 Q C 2.214 178.265 176.000 0.086 0.000 0.980 13 Q CA 2.129 57.907 55.803 -0.040 0.000 0.840 13 Q CB -0.218 28.430 28.738 -0.150 0.000 0.898 13 Q HN 0.785 nan 8.270 nan 0.000 0.424 14 H N -1.015 118.122 119.070 0.113 0.000 2.357 14 H HA -0.124 3.730 4.556 -1.171 0.000 0.301 14 H C 1.670 177.100 175.328 0.171 0.000 1.082 14 H CA 1.483 57.606 56.048 0.126 0.000 1.342 14 H CB -0.718 29.119 29.762 0.125 0.000 1.389 14 H HN 0.431 nan 8.280 nan 0.000 0.511 15 Y N 1.686 122.086 120.300 0.167 0.000 2.200 15 Y HA -0.172 3.693 4.550 -1.143 0.000 0.290 15 Y C 2.632 178.544 175.900 0.021 0.000 1.137 15 Y CA 1.658 59.804 58.100 0.076 0.000 1.163 15 Y CB 0.089 38.573 38.460 0.040 0.000 0.988 15 Y HN -0.003 nan 8.280 nan 0.000 0.518 16 K N -0.295 120.209 120.400 0.173 0.000 2.097 16 K HA -0.160 3.459 4.320 -1.168 0.000 0.206 16 K C 0.940 177.526 176.600 -0.023 0.000 1.049 16 K CA 0.595 56.919 56.287 0.061 0.000 0.933 16 K CB -0.445 32.108 32.500 0.089 0.000 0.717 16 K HN 0.201 nan 8.250 nan 0.000 0.442 20 E N 0.989 120.969 120.200 -0.368 0.000 2.051 20 E HA -0.195 3.454 4.350 -1.168 0.000 0.192 20 E C 2.095 178.489 176.600 -0.344 0.000 0.991 20 E CA 1.606 57.830 56.400 -0.293 0.000 0.799 20 E CB 0.025 29.595 29.700 -0.217 0.000 0.748 20 E HN 0.209 nan 8.360 nan 0.000 0.449 21 L N 0.605 121.544 121.223 -0.474 0.000 2.046 21 L HA -0.100 3.539 4.340 -1.168 0.000 0.208 21 L C 2.227 178.954 176.870 -0.238 0.000 1.077 21 L CA 1.461 56.062 54.840 -0.397 0.000 0.747 21 L CB -0.804 40.923 42.059 -0.553 0.000 0.896 21 L HN 0.343 nan 8.230 nan 0.000 0.432 22 L N -1.029 119.970 121.223 -0.375 0.000 2.013 22 L HA -0.198 3.442 4.340 -1.168 0.000 0.212 22 L C 2.355 179.015 176.870 -0.350 0.000 1.073 22 L CA 2.024 56.666 54.840 -0.330 0.000 0.753 22 L CB -0.736 40.852 42.059 -0.785 0.000 0.890 22 L HN 0.116 nan 8.230 nan 0.000 0.432 23 V N -0.541 119.126 119.914 -0.411 0.000 2.626 23 V HA -0.147 3.273 4.120 -1.168 0.000 0.252 23 V C 2.426 178.465 176.094 -0.092 0.000 1.067 23 V CA 1.374 63.522 62.300 -0.253 0.000 1.081 23 V CB -0.635 31.084 31.823 -0.174 0.000 0.686 23 V HN 0.440 nan 8.190 nan 0.000 0.468 24 E N -0.314 119.798 120.200 -0.146 0.000 2.299 24 E HA 0.006 3.655 4.350 -1.168 0.000 0.193 24 E C 2.346 178.849 176.600 -0.161 0.000 0.998 24 E CA 0.722 57.045 56.400 -0.128 0.000 0.851 24 E CB 0.116 29.728 29.700 -0.148 0.000 0.795 24 E HN 0.519 nan 8.360 nan 0.000 0.492 25 S N -0.418 115.146 115.700 -0.227 0.000 2.470 25 S HA 0.175 3.944 4.470 -1.168 0.000 0.222 25 S C 0.179 174.409 174.600 -0.617 0.000 1.024 25 S CA 0.194 58.103 58.200 -0.485 0.000 0.931 25 S CB 0.304 63.085 63.200 -0.698 0.000 0.791 25 S HN 0.035 nan 8.310 nan 0.000 0.513 26 F N 0.931 120.914 119.950 0.054 0.000 2.577 26 F HA 0.520 4.397 4.527 -1.083 0.000 0.318 26 F C -2.783 173.145 175.800 0.214 0.000 1.065 26 F CA -2.762 55.335 58.000 0.162 0.000 0.929 26 F CB 0.728 39.874 39.000 0.244 0.000 1.237 26 F HN -0.233 nan 8.300 nan 0.000 0.468 27 P HA 0.142 nan 4.420 nan 0.000 0.271 27 P C -2.006 175.342 177.300 0.081 0.000 1.218 27 P CA -1.142 62.068 63.100 0.183 0.000 0.780 27 P CB 0.353 32.126 31.700 0.120 0.000 0.901 28 P HA -0.201 nan 4.420 nan 0.000 0.217 28 P C 0.672 177.628 177.300 -0.573 0.000 1.148 28 P CA 1.613 64.445 63.100 -0.447 0.000 0.834 28 P CB 0.015 31.611 31.700 -0.173 0.000 0.783 29 E N -0.330 119.732 120.200 -0.229 0.000 2.478 29 E HA -0.085 3.565 4.350 -1.168 0.000 0.198 29 E C 1.315 177.905 176.600 -0.017 0.000 1.046 29 E CA 0.591 56.925 56.400 -0.110 0.000 0.870 29 E CB -0.464 29.228 29.700 -0.012 0.000 0.818 29 E HN 0.467 nan 8.360 nan 0.000 0.527 30 E N -0.514 119.643 120.200 -0.072 0.000 2.501 30 E HA 0.100 3.749 4.350 -1.168 0.000 0.200 30 E C -0.788 175.817 176.600 0.007 0.000 1.016 30 E CA -0.216 56.290 56.400 0.176 0.000 0.921 30 E CB 0.332 30.220 29.700 0.314 0.000 1.034 30 E HN 0.293 nan 8.360 nan 0.000 0.468 31 Y N -1.846 118.218 120.300 -0.393 0.000 2.625 31 Y HA 0.442 4.416 4.550 -0.959 0.000 0.338 31 Y C -0.362 175.023 175.900 -0.858 0.000 1.123 31 Y CA -1.936 55.624 58.100 -0.899 0.000 1.046 31 Y CB 0.447 38.520 38.460 -0.645 0.000 1.299 31 Y HN -0.223 nan 8.280 nan 0.000 0.464 32 R N 0.311 120.425 120.500 -0.644 0.000 2.707 32 R HA 0.236 3.876 4.340 -1.168 0.000 0.270 32 R C -0.224 176.027 176.300 -0.081 0.000 1.083 32 R CA -0.777 55.183 56.100 -0.233 0.000 1.182 32 R CB 0.529 30.775 30.300 -0.090 0.000 1.084 32 R HN 0.655 nan 8.270 nan 0.000 0.528 33 E N 1.204 121.345 120.200 -0.098 0.000 2.502 33 E HA -0.106 3.544 4.350 -1.168 0.000 0.261 33 E C 1.101 177.663 176.600 -0.065 0.000 0.974 33 E CA 0.206 56.510 56.400 -0.160 0.000 0.936 33 E CB 0.595 30.042 29.700 -0.422 0.000 0.926 33 E HN 0.638 nan 8.360 nan 0.000 0.459 34 L N 3.167 124.387 121.223 -0.005 0.000 2.017 34 L HA -0.189 3.450 4.340 -1.168 0.000 0.208 34 L C 2.321 179.229 176.870 0.064 0.000 1.073 34 L CA 1.321 56.186 54.840 0.042 0.000 0.745 34 L CB -0.358 41.726 42.059 0.041 0.000 0.894 34 L HN 0.663 nan 8.230 nan 0.000 0.432 35 E N -0.438 119.775 120.200 0.021 0.000 2.130 35 E HA -0.272 3.377 4.350 -1.168 0.000 0.196 35 E C 2.093 178.821 176.600 0.213 0.000 0.998 35 E CA 1.481 57.928 56.400 0.078 0.000 0.806 35 E CB 0.084 29.814 29.700 0.050 0.000 0.738 35 E HN 0.533 nan 8.360 nan 0.000 0.459 36 H N -0.214 118.906 119.070 0.084 0.000 2.395 36 H HA -0.083 3.769 4.556 -1.174 0.000 0.299 36 H C 1.951 177.372 175.328 0.154 0.000 1.070 36 H CA 1.081 57.212 56.048 0.139 0.000 1.356 36 H CB -0.462 29.365 29.762 0.107 0.000 1.401 36 H HN 0.190 nan 8.280 nan 0.000 0.524 37 L N 1.123 122.454 121.223 0.181 0.000 2.046 37 L HA -0.132 3.507 4.340 -1.168 0.000 0.208 37 L C 2.203 179.216 176.870 0.239 0.000 1.077 37 L CA 1.530 56.432 54.840 0.104 0.000 0.747 37 L CB -0.321 41.775 42.059 0.060 0.000 0.896 37 L HN -0.013 nan 8.230 nan 0.000 0.432 38 R N -0.193 120.445 120.500 0.231 0.000 2.083 38 R HA -0.190 3.449 4.340 -1.168 0.000 0.237 38 R C 2.171 178.527 176.300 0.093 0.000 1.137 38 R CA 2.027 58.197 56.100 0.116 0.000 0.951 38 R CB -0.511 29.794 30.300 0.008 0.000 0.851 38 R HN 0.557 nan 8.270 nan 0.000 0.434 39 E N -0.356 119.928 120.200 0.139 0.000 2.077 39 E HA -0.210 3.440 4.350 -1.168 0.000 0.193 39 E C 1.837 178.484 176.600 0.077 0.000 0.989 39 E CA 1.382 57.837 56.400 0.093 0.000 0.800 39 E CB -0.174 29.583 29.700 0.096 0.000 0.746 39 E HN 0.433 nan 8.360 nan 0.000 0.452 40 Y N 1.004 121.268 120.300 -0.060 0.000 2.145 40 Y HA -0.233 3.641 4.550 -1.128 0.000 0.286 40 Y C 2.813 178.748 175.900 0.058 0.000 1.145 40 Y CA 1.388 59.388 58.100 -0.168 0.000 1.148 40 Y CB -0.378 37.724 38.460 -0.597 0.000 0.981 40 Y HN 0.019 nan 8.280 nan 0.000 0.507 41 T N -0.066 114.703 114.554 0.360 0.000 2.607 41 T HA -0.214 3.435 4.350 -1.168 0.000 0.267 41 T C 1.202 175.978 174.700 0.128 0.000 1.049 41 T CA 1.913 64.227 62.100 0.356 0.000 1.162 41 T CB -0.420 68.662 68.868 0.356 0.000 0.863 41 T HN 0.403 nan 8.240 nan 0.000 0.424 42 D N 0.174 120.605 120.400 0.052 0.000 2.305 42 D HA 0.061 4.001 4.640 -1.168 0.000 0.206 42 D C 2.285 178.569 176.300 -0.026 0.000 0.974 42 D CA 0.437 54.434 54.000 -0.005 0.000 0.871 42 D CB -0.073 40.708 40.800 -0.032 0.000 0.947 42 D HN 0.319 nan 8.370 nan 0.000 0.516 43 R N -0.064 120.414 120.500 -0.036 0.000 2.090 43 R HA 0.099 3.738 4.340 -1.168 0.000 0.219 43 R C 0.297 176.540 176.300 -0.094 0.000 1.100 43 R CA 0.305 56.362 56.100 -0.072 0.000 0.991 43 R CB 0.544 30.782 30.300 -0.104 0.000 0.893 43 R HN 0.044 nan 8.270 nan 0.000 0.443 44 I N 0.961 121.467 120.570 -0.108 0.000 2.297 44 I HA 0.127 3.596 4.170 -1.168 0.000 0.291 44 I C 1.417 177.447 176.117 -0.145 0.000 1.033 44 I CA -0.376 60.845 61.300 -0.131 0.000 1.253 44 I CB 0.676 38.551 38.000 -0.208 0.000 1.396 44 I HN 0.178 nan 8.210 nan 0.000 0.476 45 G N 6.215 114.940 108.800 -0.126 0.000 2.422 45 G HA2 -0.216 3.043 3.960 -1.168 0.000 0.218 45 G HA3 -0.216 3.043 3.960 -1.168 0.000 0.218 45 G C 0.976 175.722 174.900 -0.257 0.000 1.140 45 G CA 0.324 45.331 45.100 -0.155 0.000 0.775 45 G HN 0.694 nan 8.290 nan 0.000 0.545 46 N N -0.541 118.056 118.700 -0.172 0.000 2.314 46 N HA 0.093 4.132 4.740 -1.168 0.000 0.200 46 N C -0.365 174.942 175.510 -0.338 0.000 1.135 46 N CA -0.562 52.400 53.050 -0.146 0.000 0.835 46 N CB -0.118 38.374 38.487 0.008 0.000 0.989 46 N HN 0.212 nan 8.380 nan 0.000 0.478 47 F N 2.189 121.669 119.950 -0.784 0.000 2.436 47 F HA 0.406 4.207 4.527 -1.209 0.000 0.340 47 F C -0.638 174.574 175.800 -0.979 0.000 1.113 47 F CA -1.033 56.319 58.000 -1.080 0.000 1.022 47 F CB 0.882 39.156 39.000 -1.210 0.000 1.128 47 F HN 0.019 nan 8.300 nan 0.000 0.466 48 H N 4.739 122.897 119.070 -1.520 0.000 2.727 48 H HA 0.215 4.068 4.556 -1.171 0.000 0.330 48 H C -1.021 173.599 175.328 -1.179 0.000 0.986 48 H CA -0.829 54.516 56.048 -1.173 0.000 1.251 48 H CB 1.689 30.699 29.762 -1.253 0.000 1.493 48 H HN 0.483 nan 8.280 nan 0.000 0.515 49 N N 3.292 121.630 118.700 -0.604 0.000 2.425 49 N HA 0.134 4.174 4.740 -1.168 0.000 0.268 49 N C -0.945 174.560 175.510 -0.007 0.000 0.991 49 N CA -0.274 52.620 53.050 -0.259 0.000 0.931 49 N CB 0.736 39.191 38.487 -0.053 0.000 1.130 49 N HN 0.630 nan 8.380 nan 0.000 0.493 50 N N 3.084 121.854 118.700 0.117 0.000 2.249 50 N HA 0.348 4.388 4.740 -1.168 0.000 0.296 50 N C -0.671 174.980 175.510 0.235 0.000 1.051 50 N CA -0.514 52.659 53.050 0.205 0.000 0.815 50 N CB 2.585 41.249 38.487 0.295 0.000 1.487 50 N HN 0.473 nan 8.380 nan 0.000 0.475 51 I N 1.814 122.472 120.570 0.147 0.000 2.440 51 I HA 0.400 3.869 4.170 -1.168 0.000 0.294 51 I C -0.641 175.411 176.117 -0.108 0.000 0.995 51 I CA -0.655 60.640 61.300 -0.008 0.000 1.306 51 I CB 0.823 38.670 38.000 -0.255 0.000 1.407 51 I HN 0.417 nan 8.210 nan 0.000 0.501 52 I N 7.299 127.738 120.570 -0.219 0.000 2.354 52 I HA 0.303 3.772 4.170 -1.168 0.000 0.292 52 I C -0.945 174.872 176.117 -0.500 0.000 0.989 52 I CA -0.337 60.779 61.300 -0.307 0.000 1.188 52 I CB 1.074 38.957 38.000 -0.195 0.000 1.342 52 I HN 0.392 nan 8.210 nan 0.000 0.457 53 F N 3.334 123.089 119.950 -0.324 0.000 2.458 53 F HA 0.307 4.139 4.527 -1.160 0.000 0.330 53 F C 0.171 175.828 175.800 -0.239 0.000 1.082 53 F CA -0.645 57.194 58.000 -0.269 0.000 0.995 53 F CB 1.407 40.256 39.000 -0.252 0.000 1.170 53 F HN 0.365 nan 8.300 nan 0.000 0.478 54 D N 2.339 122.759 120.400 0.033 0.000 2.472 54 D HA 0.283 4.223 4.640 -1.168 0.000 0.234 54 D C -0.249 176.075 176.300 0.039 0.000 1.088 54 D CA -0.016 54.003 54.000 0.031 0.000 0.882 54 D CB 0.214 41.100 40.800 0.143 0.000 1.037 54 D HN 0.511 nan 8.370 nan 0.000 0.520 55 D N 2.517 122.916 120.400 -0.002 0.000 4.352 55 D HA -0.293 3.646 4.640 -1.168 0.000 0.135 55 D C 0.514 176.795 176.300 -0.031 0.000 0.758 55 D CA 1.918 55.900 54.000 -0.030 0.000 1.133 55 D CB -0.922 39.866 40.800 -0.021 0.000 0.571 55 D HN 0.665 nan 8.370 nan 0.000 0.555 56 D N 0.627 121.025 120.400 -0.004 0.000 2.402 56 D HA 0.221 4.160 4.640 -1.168 0.000 0.216 56 D C 0.461 176.877 176.300 0.193 0.000 1.128 56 D CA -0.241 53.769 54.000 0.016 0.000 0.833 56 D CB 0.053 40.824 40.800 -0.049 0.000 0.971 56 D HN 0.319 nan 8.370 nan 0.000 0.503 57 L N 1.532 122.841 121.223 0.144 0.000 2.260 57 L HA 0.398 4.038 4.340 -1.168 0.000 0.289 57 L C -2.529 174.261 176.870 -0.132 0.000 1.057 57 L CA -2.070 52.777 54.840 0.011 0.000 0.811 57 L CB 1.243 43.282 42.059 -0.033 0.000 1.184 57 L HN -0.146 nan 8.230 nan 0.000 0.429 58 P HA 0.104 nan 4.420 nan 0.000 0.276 58 P C 0.480 177.422 177.300 -0.597 0.000 1.253 58 P CA 0.016 62.552 63.100 -0.939 0.000 0.766 58 P CB 0.596 31.468 31.700 -1.379 0.000 0.845 59 I N 0.626 120.970 120.570 -0.376 0.000 4.327 59 I HA 0.547 4.017 4.170 -1.168 0.000 0.331 59 I C 0.323 176.405 176.117 -0.057 0.000 1.348 59 I CA -0.067 61.105 61.300 -0.214 0.000 1.152 59 I CB 0.720 38.513 38.000 -0.345 0.000 1.151 59 I HN 0.357 nan 8.210 nan 0.000 0.410 60 G N 1.917 110.747 108.800 0.049 0.000 2.430 60 G HA2 0.478 3.737 3.960 -1.168 0.000 0.300 60 G HA3 0.478 3.737 3.960 -1.168 0.000 0.300 60 G C -1.863 173.141 174.900 0.174 0.000 1.330 60 G CA -0.395 44.725 45.100 0.034 0.000 0.813 60 G HN 0.330 nan 8.290 nan 0.000 0.487 61 F N -1.195 118.755 119.950 0.000 0.000 2.662 61 F HA 0.912 4.704 4.527 -1.224 0.000 0.312 61 F C -1.299 174.623 175.800 0.202 0.000 1.113 61 F CA -1.490 56.552 58.000 0.070 0.000 0.951 61 F CB 2.006 41.001 39.000 -0.007 0.000 1.344 61 F HN 0.680 nan 8.300 nan 0.000 0.462 62 I N 1.953 122.720 120.570 0.329 0.000 2.775 62 I HA 0.636 4.106 4.170 -1.168 0.000 0.295 62 I C -1.436 174.918 176.117 0.395 0.000 1.287 62 I CA -0.296 61.211 61.300 0.346 0.000 1.029 62 I CB 2.512 40.796 38.000 0.473 0.000 1.282 62 I HN 1.018 nan 8.210 nan 0.000 0.426 63 T N 3.496 118.269 114.554 0.365 0.000 2.863 63 T HA 0.772 4.422 4.350 -1.168 0.000 0.285 63 T C -0.959 173.842 174.700 0.168 0.000 1.009 63 T CA -0.514 61.668 62.100 0.136 0.000 0.989 63 T CB 1.525 70.576 68.868 0.305 0.000 1.004 63 T HN 0.678 nan 8.240 nan 0.000 0.455 64 Y N -0.986 119.252 120.300 -0.103 0.000 2.609 64 Y HA 0.798 4.647 4.550 -1.169 0.000 0.336 64 Y C -2.371 173.546 175.900 0.028 0.000 1.129 64 Y CA -2.392 55.751 58.100 0.071 0.000 1.040 64 Y CB 0.895 39.383 38.460 0.046 0.000 1.310 64 Y HN 0.727 nan 8.280 nan 0.000 0.460 65 W N 1.487 123.037 121.300 0.416 0.000 2.551 65 W HA 0.462 4.405 4.660 -1.194 0.000 0.330 65 W C -0.877 175.790 176.519 0.245 0.000 1.063 65 W CA -0.290 57.174 57.345 0.199 0.000 1.222 65 W CB 1.596 31.060 29.460 0.006 0.000 1.349 65 W HN 0.586 nan 8.180 nan 0.000 0.536 66 D N 1.827 122.405 120.400 0.298 0.000 2.317 66 D HA 0.243 4.182 4.640 -1.168 0.000 0.234 66 D C -0.785 175.354 176.300 -0.268 0.000 1.112 66 D CA -0.329 53.802 54.000 0.217 0.000 0.840 66 D CB 0.278 41.313 40.800 0.392 0.000 1.078 66 D HN 0.257 nan 8.370 nan 0.000 0.486 67 F N 2.641 122.462 119.950 -0.216 0.000 2.855 67 F HA 0.191 4.014 4.527 -1.173 0.000 0.317 67 F C 0.999 176.589 175.800 -0.349 0.000 1.169 67 F CA -0.546 57.224 58.000 -0.383 0.000 1.299 67 F CB 0.325 38.767 39.000 -0.930 0.000 0.962 67 F HN 0.305 nan 8.300 nan 0.000 0.506 68 D N -0.848 119.473 120.400 -0.131 0.000 3.324 68 D HA -0.289 3.651 4.640 -1.168 0.000 0.183 68 D C 1.291 177.538 176.300 -0.087 0.000 1.646 68 D CA 1.973 55.923 54.000 -0.083 0.000 2.139 68 D CB -0.569 40.234 40.800 0.006 0.000 1.346 68 D HN 0.399 nan 8.370 nan 0.000 0.405 69 E N 0.085 120.271 120.200 -0.023 0.000 2.476 69 E HA 0.224 3.873 4.350 -1.168 0.000 0.199 69 E C 0.547 177.268 176.600 0.201 0.000 1.021 69 E CA 0.215 56.675 56.400 0.100 0.000 0.907 69 E CB 0.779 30.612 29.700 0.221 0.000 0.974 69 E HN 0.539 nan 8.360 nan 0.000 0.489 70 F N -2.288 117.615 119.950 -0.077 0.000 2.807 70 F HA 0.456 4.280 4.527 -1.172 0.000 0.316 70 F C -1.745 174.004 175.800 -0.084 0.000 1.162 70 F CA -1.520 56.427 58.000 -0.087 0.000 0.910 70 F CB 0.643 39.680 39.000 0.062 0.000 1.314 70 F HN -0.349 nan 8.300 nan 0.000 0.454 71 Y N 1.155 121.646 120.300 0.318 0.000 2.377 71 Y HA 0.530 4.379 4.550 -1.169 0.000 0.339 71 Y C -1.089 175.157 175.900 0.577 0.000 1.011 71 Y CA -1.163 57.114 58.100 0.295 0.000 1.093 71 Y CB 1.544 40.030 38.460 0.043 0.000 1.201 71 Y HN 0.660 nan 8.280 nan 0.000 0.455 72 Y N 2.496 123.221 120.300 0.707 0.000 2.328 72 Y HA 0.614 4.464 4.550 -1.167 0.000 0.337 72 Y C -1.117 175.133 175.900 0.583 0.000 0.966 72 Y CA -1.571 56.922 58.100 0.655 0.000 1.136 72 Y CB 0.927 39.849 38.460 0.771 0.000 1.170 72 Y HN 0.400 nan 8.280 nan 0.000 0.470 73 V N 7.953 127.748 119.914 -0.199 0.000 2.389 73 V HA 0.098 3.518 4.120 -1.168 0.000 0.264 73 V C 0.904 176.673 176.094 -0.541 0.000 1.049 73 V CA 0.136 62.327 62.300 -0.183 0.000 0.932 73 V CB 1.091 32.852 31.823 -0.103 0.000 1.011 73 V HN 0.974 nan 8.190 nan 0.000 0.475 74 E N 3.327 123.421 120.200 -0.177 0.000 2.024 74 E HA 0.045 3.695 4.350 -1.168 0.000 0.190 74 E C -0.133 176.279 176.600 -0.314 0.000 0.974 74 E CA 0.618 56.931 56.400 -0.146 0.000 0.810 74 E CB 0.307 30.240 29.700 0.388 0.000 0.775 74 E HN 0.830 nan 8.360 nan 0.000 0.453 75 H N -2.084 117.112 119.070 0.209 0.000 2.747 75 H HA 0.432 4.771 4.556 -0.362 0.000 0.371 75 H C -1.573 173.877 175.328 0.203 0.000 1.161 75 H CA -0.716 55.424 56.048 0.153 0.000 1.167 75 H CB 1.935 31.789 29.762 0.154 0.000 1.732 75 H HN 0.056 nan 8.280 nan 0.000 0.544 76 F N 1.533 121.536 119.950 0.088 0.000 2.630 76 F HA 0.695 4.516 4.527 -1.177 0.000 0.325 76 F C -1.733 173.973 175.800 -0.156 0.000 1.184 76 F CA -0.350 57.565 58.000 -0.141 0.000 1.011 76 F CB 1.025 40.046 39.000 0.034 0.000 1.268 76 F HN 0.724 nan 8.300 nan 0.000 0.480 77 A N 3.288 125.427 122.820 -1.134 0.000 2.547 77 A HA 0.710 4.330 4.320 -1.168 0.000 0.297 77 A C -0.848 176.271 177.584 -0.775 0.000 1.056 77 A CA -0.335 51.186 52.037 -0.861 0.000 0.688 77 A CB 1.512 20.240 19.000 -0.455 0.000 1.282 77 A HN 0.850 nan 8.150 nan 0.000 0.400 78 T N -0.381 113.823 114.554 -0.584 0.000 2.952 78 T HA 0.498 4.147 4.350 -1.168 0.000 0.286 78 T C 0.055 174.591 174.700 -0.274 0.000 1.024 78 T CA -0.903 60.976 62.100 -0.368 0.000 1.029 78 T CB 1.124 69.807 68.868 -0.309 0.000 1.094 78 T HN 0.589 nan 8.240 nan 0.000 0.515 79 N N 2.607 121.185 118.700 -0.204 0.000 2.440 79 N HA 0.069 4.109 4.740 -1.168 0.000 0.265 79 N C -1.298 174.104 175.510 -0.179 0.000 1.239 79 N CA -1.539 51.410 53.050 -0.168 0.000 0.909 79 N CB 1.097 39.531 38.487 -0.087 0.000 1.066 79 N HN 0.440 nan 8.380 nan 0.000 0.474 80 P HA -0.075 nan 4.420 nan 0.000 0.226 80 P C 0.786 178.018 177.300 -0.113 0.000 1.153 80 P CA 0.683 63.696 63.100 -0.145 0.000 0.777 80 P CB 0.150 31.765 31.700 -0.142 0.000 0.794 81 A N 0.125 122.882 122.820 -0.105 0.000 1.972 81 A HA -0.117 3.502 4.320 -1.168 0.000 0.219 81 A C 1.717 179.247 177.584 -0.089 0.000 1.169 81 A CA 1.229 53.216 52.037 -0.083 0.000 0.635 81 A CB -1.355 17.602 19.000 -0.073 0.000 0.810 81 A HN 0.104 nan 8.150 nan 0.000 0.446 82 L N 1.205 122.345 121.223 -0.138 0.000 2.682 82 L HA 0.064 3.704 4.340 -1.168 0.000 0.240 82 L C 1.285 178.129 176.870 -0.043 0.000 1.178 82 L CA 0.151 54.903 54.840 -0.148 0.000 0.970 82 L CB -1.363 40.441 42.059 -0.425 0.000 1.179 82 L HN 0.441 nan 8.230 nan 0.000 0.435 83 R N -0.559 119.913 120.500 -0.048 0.000 2.756 83 R HA -0.011 3.628 4.340 -1.168 0.000 0.264 83 R C 0.135 176.441 176.300 0.008 0.000 1.026 83 R CA -0.206 55.874 56.100 -0.033 0.000 1.121 83 R CB -0.107 30.162 30.300 -0.052 0.000 0.999 83 R HN 0.157 nan 8.270 nan 0.000 0.449 84 N N 0.143 118.846 118.700 0.004 0.000 2.678 84 N HA -0.179 3.861 4.740 -1.168 0.000 0.249 84 N C 0.558 176.097 175.510 0.048 0.000 1.119 84 N CA 1.440 54.501 53.050 0.017 0.000 0.718 84 N CB -1.005 37.485 38.487 0.005 0.000 1.060 84 N HN 0.938 nan 8.380 nan 0.000 0.552 85 G N -1.323 107.540 108.800 0.106 0.000 3.126 85 G HA2 0.406 3.666 3.960 -1.168 0.000 0.224 85 G HA3 0.406 3.666 3.960 -1.168 0.000 0.224 85 G C 1.140 176.049 174.900 0.015 0.000 1.142 85 G CA 0.805 45.991 45.100 0.144 0.000 0.759 85 G HN 0.820 nan 8.290 nan 0.000 0.550 86 G N -0.726 108.090 108.800 0.026 0.000 2.176 86 G HA2 -0.330 2.929 3.960 -1.168 0.000 0.232 86 G HA3 -0.330 2.929 3.960 -1.168 0.000 0.232 86 G C 0.899 175.759 174.900 -0.066 0.000 0.986 86 G CA 0.506 45.579 45.100 -0.046 0.000 0.643 86 G HN 0.376 nan 8.290 nan 0.000 0.522 87 Y N 0.839 121.141 120.300 0.004 0.000 2.293 87 Y HA 0.128 3.979 4.550 -1.166 0.000 0.291 87 Y C 2.934 178.861 175.900 0.044 0.000 1.137 87 Y CA 1.876 59.978 58.100 0.003 0.000 1.202 87 Y CB -0.355 38.081 38.460 -0.040 0.000 0.990 87 Y HN 0.299 nan 8.280 nan 0.000 0.537 88 G N 0.535 109.438 108.800 0.170 0.000 2.459 88 G HA2 -0.339 2.920 3.960 -1.168 0.000 0.217 88 G HA3 -0.339 2.920 3.960 -1.168 0.000 0.217 88 G C 1.731 176.804 174.900 0.290 0.000 1.183 88 G CA 1.318 46.527 45.100 0.181 0.000 0.776 88 G HN 0.355 nan 8.290 nan 0.000 0.552 89 K N 0.525 121.039 120.400 0.191 0.000 2.002 89 K HA -0.082 3.538 4.320 -1.168 0.000 0.209 89 K C 2.565 179.175 176.600 0.015 0.000 1.048 89 K CA 1.123 57.389 56.287 -0.036 0.000 0.930 89 K CB -0.386 32.134 32.500 0.033 0.000 0.714 89 K HN 0.216 nan 8.250 nan 0.000 0.438 90 R N 0.137 120.685 120.500 0.080 0.000 2.103 90 R HA -0.102 3.537 4.340 -1.168 0.000 0.242 90 R C 2.437 178.918 176.300 0.301 0.000 1.142 90 R CA 2.235 58.428 56.100 0.155 0.000 0.960 90 R CB -0.519 29.805 30.300 0.041 0.000 0.858 90 R HN 0.376 nan 8.270 nan 0.000 0.439 91 T N 1.295 116.005 114.554 0.260 0.000 2.777 91 T HA -0.098 3.551 4.350 -1.168 0.000 0.266 91 T C 1.755 176.675 174.700 0.367 0.000 1.040 91 T CA 0.851 63.155 62.100 0.341 0.000 1.141 91 T CB -0.128 68.999 68.868 0.433 0.000 0.868 91 T HN 0.023 nan 8.240 nan 0.000 0.444 92 L N 1.174 122.541 121.223 0.240 0.000 2.027 92 L HA -0.032 3.607 4.340 -1.168 0.000 0.206 92 L C 2.595 179.509 176.870 0.072 0.000 1.074 92 L CA 1.729 56.631 54.840 0.104 0.000 0.745 92 L CB -0.599 41.456 42.059 -0.007 0.000 0.898 92 L HN 0.329 nan 8.230 nan 0.000 0.433 93 E N -1.123 119.100 120.200 0.038 0.000 2.065 93 E HA -0.306 3.343 4.350 -1.168 0.000 0.201 93 E C 2.024 178.598 176.600 -0.044 0.000 1.016 93 E CA 1.911 58.291 56.400 -0.033 0.000 0.818 93 E CB -0.240 29.412 29.700 -0.080 0.000 0.749 93 E HN 0.632 nan 8.360 nan 0.000 0.453 94 H N -0.350 118.806 119.070 0.144 0.000 2.495 94 H HA -0.070 3.785 4.556 -1.169 0.000 0.287 94 H C 2.273 177.787 175.328 0.310 0.000 1.033 94 H CA 0.989 57.179 56.048 0.237 0.000 1.307 94 H CB 0.118 30.028 29.762 0.248 0.000 1.401 94 H HN 0.253 nan 8.280 nan 0.000 0.555 95 L N 0.766 122.189 121.223 0.334 0.000 2.046 95 L HA -0.122 3.518 4.340 -1.168 0.000 0.208 95 L C 2.230 179.045 176.870 -0.091 0.000 1.077 95 L CA 1.358 56.187 54.840 -0.019 0.000 0.747 95 L CB -0.738 41.280 42.059 -0.069 0.000 0.896 95 L HN 0.152 nan 8.230 nan 0.000 0.432 96 C N 0.046 119.298 119.300 -0.080 0.000 2.419 96 C HA -0.095 3.664 4.460 -1.168 0.000 0.283 96 C C 2.455 177.423 174.990 -0.037 0.000 1.373 96 C CA 0.817 59.752 59.018 -0.139 0.000 1.781 96 C CB -1.197 26.372 27.740 -0.284 0.000 1.886 96 C HN 0.609 nan 8.230 nan 0.000 0.520 97 E N -0.131 120.087 120.200 0.029 0.000 2.076 97 E HA -0.133 3.516 4.350 -1.168 0.000 0.190 97 E C 1.819 178.474 176.600 0.091 0.000 0.979 97 E CA 0.931 57.374 56.400 0.072 0.000 0.807 97 E CB -0.275 29.498 29.700 0.122 0.000 0.761 97 E HN 0.674 nan 8.360 nan 0.000 0.454 98 F N 1.350 121.242 119.950 -0.097 0.000 2.206 98 F HA 0.077 3.901 4.527 -1.172 0.000 0.298 98 F C 0.618 176.236 175.800 -0.303 0.000 1.090 98 F CA 0.795 58.684 58.000 -0.186 0.000 1.323 98 F CB 0.320 39.100 39.000 -0.367 0.000 1.028 98 F HN -0.206 nan 8.300 nan 0.000 0.492 99 L N 1.674 122.665 121.223 -0.386 0.000 2.294 99 L HA 0.293 3.932 4.340 -1.168 0.000 0.283 99 L C 0.901 177.699 176.870 -0.119 0.000 1.015 99 L CA -0.584 53.951 54.840 -0.509 0.000 0.831 99 L CB 1.488 43.091 42.059 -0.761 0.000 1.217 99 L HN -0.140 nan 8.230 nan 0.000 0.420 100 K N 2.178 122.586 120.400 0.013 0.000 2.276 100 K HA 0.201 3.821 4.320 -1.168 0.000 0.198 100 K C 0.698 177.364 176.600 0.109 0.000 1.052 100 K CA 0.216 56.537 56.287 0.057 0.000 0.984 100 K CB 0.426 32.939 32.500 0.023 0.000 0.836 100 K HN 0.549 nan 8.250 nan 0.000 0.490 101 R N 1.681 122.289 120.500 0.180 0.000 2.827 101 R HA 0.065 3.704 4.340 -1.168 0.000 0.269 101 R C -2.337 174.048 176.300 0.142 0.000 1.048 101 R CA -1.509 54.638 56.100 0.077 0.000 1.173 101 R CB -0.785 29.429 30.300 -0.144 0.000 1.070 101 R HN -0.073 nan 8.270 nan 0.000 0.498 102 P HA -0.032 nan 4.420 nan 0.000 0.266 102 P C -0.552 176.884 177.300 0.227 0.000 1.193 102 P CA 0.685 63.852 63.100 0.111 0.000 0.770 102 P CB 0.391 32.137 31.700 0.076 0.000 0.836 103 I N 2.098 122.776 120.570 0.181 0.000 2.406 103 I HA 0.305 3.775 4.170 -1.168 0.000 0.290 103 I C -0.423 175.842 176.117 0.246 0.000 0.999 103 I CA -0.972 60.488 61.300 0.267 0.000 1.124 103 I CB 1.900 40.027 38.000 0.211 0.000 1.289 103 I HN -0.040 nan 8.210 nan 0.000 0.441 104 V N 6.861 126.968 119.914 0.321 0.000 2.513 104 V HA 0.563 3.983 4.120 -1.168 0.000 0.299 104 V C -0.260 175.978 176.094 0.241 0.000 1.035 104 V CA -0.600 61.831 62.300 0.218 0.000 0.889 104 V CB 1.684 33.630 31.823 0.205 0.000 0.988 104 V HN 0.558 nan 8.190 nan 0.000 0.440 105 L N 2.178 123.444 121.223 0.072 0.000 2.341 105 L HA 0.818 4.457 4.340 -1.168 0.000 0.254 105 L C -0.559 176.324 176.870 0.022 0.000 1.040 105 L CA -0.864 53.960 54.840 -0.026 0.000 0.837 105 L CB 1.691 43.593 42.059 -0.262 0.000 1.425 105 L HN 0.574 nan 8.230 nan 0.000 0.414 106 E N 0.688 120.950 120.200 0.103 0.000 2.204 106 E HA 0.675 4.324 4.350 -1.168 0.000 0.276 106 E C -0.903 175.755 176.600 0.098 0.000 0.974 106 E CA -1.109 55.379 56.400 0.146 0.000 0.815 106 E CB 2.544 32.431 29.700 0.311 0.000 1.119 106 E HN 0.640 nan 8.360 nan 0.000 0.393 107 V N -0.946 119.040 119.914 0.121 0.000 2.914 107 V HA 0.426 3.845 4.120 -1.168 0.000 0.314 107 V C 0.012 176.189 176.094 0.139 0.000 1.084 107 V CA -1.194 61.191 62.300 0.143 0.000 0.963 107 V CB 1.939 33.854 31.823 0.154 0.000 1.025 107 V HN 0.523 nan 8.190 nan 0.000 0.432 108 E N 1.914 122.191 120.200 0.128 0.000 2.437 108 E HA 0.156 3.805 4.350 -1.168 0.000 0.263 108 E C -0.010 176.586 176.600 -0.007 0.000 1.030 108 E CA 0.194 56.629 56.400 0.058 0.000 0.934 108 E CB 0.583 30.333 29.700 0.083 0.000 0.943 108 E HN 0.594 nan 8.360 nan 0.000 0.444 109 R N 2.982 123.390 120.500 -0.154 0.000 2.594 109 R HA 0.127 3.767 4.340 -1.168 0.000 0.272 109 R C -1.793 174.477 176.300 -0.049 0.000 1.074 109 R CA -1.439 54.493 56.100 -0.280 0.000 1.105 109 R CB 0.076 30.044 30.300 -0.554 0.000 1.008 109 R HN 0.229 nan 8.270 nan 0.000 0.472 110 P HA 0.009 nan 4.420 nan 0.000 0.235 110 P C 0.259 177.594 177.300 0.058 0.000 1.765 110 P CA 0.241 63.394 63.100 0.089 0.000 1.034 110 P CB 0.262 32.047 31.700 0.141 0.000 1.984 111 V N 1.433 121.367 119.914 0.032 0.000 2.436 111 V HA -0.055 3.365 4.120 -1.168 0.000 0.240 111 V C 1.503 177.618 176.094 0.035 0.000 1.040 111 V CA 1.175 63.492 62.300 0.029 0.000 1.052 111 V CB -0.450 31.381 31.823 0.014 0.000 0.707 111 V HN 0.383 nan 8.190 nan 0.000 0.469 112 E N 0.929 121.150 120.200 0.036 0.000 2.349 112 E HA 0.221 3.871 4.350 -1.168 0.000 0.262 112 E C -0.093 176.533 176.600 0.043 0.000 1.088 112 E CA -0.577 55.845 56.400 0.036 0.000 0.899 112 E CB 1.130 30.851 29.700 0.035 0.000 1.044 112 E HN 0.226 nan 8.360 nan 0.000 0.420 116 K N 0.672 121.131 120.400 0.098 0.000 2.097 116 K HA 0.013 3.632 4.320 -1.168 0.000 0.205 116 K C 2.021 178.691 176.600 0.116 0.000 1.050 116 K CA 1.530 57.881 56.287 0.107 0.000 0.938 116 K CB -0.138 32.412 32.500 0.084 0.000 0.718 116 K HN 0.435 nan 8.250 nan 0.000 0.442 117 R N 0.370 120.928 120.500 0.097 0.000 2.092 117 R HA 0.007 3.646 4.340 -1.168 0.000 0.231 117 R C 2.239 178.622 176.300 0.138 0.000 1.119 117 R CA 0.876 57.036 56.100 0.100 0.000 0.970 117 R CB 0.004 30.340 30.300 0.060 0.000 0.864 117 R HN 0.027 nan 8.270 nan 0.000 0.440 118 R N 0.725 121.309 120.500 0.139 0.000 2.081 118 R HA -0.076 3.563 4.340 -1.168 0.000 0.235 118 R C 2.198 178.702 176.300 0.341 0.000 1.131 118 R CA 1.302 57.517 56.100 0.193 0.000 0.960 118 R CB -0.761 29.679 30.300 0.234 0.000 0.856 118 R HN 0.284 nan 8.270 nan 0.000 0.436 119 I N 1.529 122.278 120.570 0.298 0.000 2.179 119 I HA -0.276 3.193 4.170 -1.168 0.000 0.242 119 I C 1.842 178.114 176.117 0.259 0.000 1.088 119 I CA 1.226 62.710 61.300 0.306 0.000 1.357 119 I CB -0.337 37.807 38.000 0.241 0.000 1.051 119 I HN 0.145 nan 8.210 nan 0.000 0.409 120 N N 0.592 119.412 118.700 0.199 0.000 2.166 120 N HA -0.216 3.823 4.740 -1.168 0.000 0.186 120 N C 1.835 177.439 175.510 0.156 0.000 1.019 120 N CA 1.331 54.472 53.050 0.151 0.000 0.856 120 N CB -0.503 38.053 38.487 0.114 0.000 0.993 120 N HN 0.305 nan 8.380 nan 0.000 0.426 121 F N 1.385 121.361 119.950 0.043 0.000 2.069 121 F HA -0.244 3.583 4.527 -1.168 0.000 0.298 121 F C 1.981 177.831 175.800 0.084 0.000 1.113 121 F CA 1.448 59.457 58.000 0.015 0.000 1.214 121 F CB -0.561 38.368 39.000 -0.120 0.000 0.978 121 F HN -0.071 nan 8.300 nan 0.000 0.474 122 Y N 0.749 121.114 120.300 0.108 0.000 2.242 122 Y HA -0.181 3.665 4.550 -1.173 0.000 0.291 122 Y C 2.647 178.601 175.900 0.091 0.000 1.137 122 Y CA 1.738 59.818 58.100 -0.033 0.000 1.181 122 Y CB -0.989 37.420 38.460 -0.085 0.000 0.989 122 Y HN 0.228 nan 8.280 nan 0.000 0.527 123 Q N -0.324 119.609 119.800 0.221 0.000 2.079 123 Q HA -0.165 3.474 4.340 -1.168 0.000 0.200 123 Q C 2.282 178.304 176.000 0.036 0.000 0.974 123 Q CA 1.037 56.933 55.803 0.155 0.000 0.840 123 Q CB -0.181 28.629 28.738 0.119 0.000 0.898 123 Q HN 0.427 nan 8.270 nan 0.000 0.430 124 R N -0.106 120.340 120.500 -0.090 0.000 2.139 124 R HA -0.144 3.496 4.340 -1.168 0.000 0.243 124 R C 0.574 176.606 176.300 -0.446 0.000 1.145 124 R CA 1.178 57.099 56.100 -0.299 0.000 0.976 124 R CB -0.117 29.908 30.300 -0.458 0.000 0.866 124 R HN 0.419 nan 8.270 nan 0.000 0.449 125 H N -1.627 117.390 119.070 -0.087 0.000 2.503 125 H HA 0.241 4.098 4.556 -1.166 0.000 0.296 125 H C 0.713 176.113 175.328 0.120 0.000 1.097 125 H CA 0.392 56.412 56.048 -0.047 0.000 1.055 125 H CB 0.971 30.607 29.762 -0.209 0.000 1.580 125 H HN 0.385 nan 8.280 nan 0.000 0.546 126 G N 0.001 108.914 108.800 0.188 0.000 2.141 126 G HA2 -0.280 2.979 3.960 -1.168 0.000 0.242 126 G HA3 -0.280 2.979 3.960 -1.168 0.000 0.242 126 G C -0.143 174.865 174.900 0.180 0.000 0.982 126 G CA -0.448 44.760 45.100 0.179 0.000 0.662 126 G HN 0.296 nan 8.290 nan 0.000 0.527 127 F N 1.283 121.331 119.950 0.162 0.000 2.385 127 F HA 0.556 4.385 4.527 -1.163 0.000 0.336 127 F C 1.078 176.900 175.800 0.036 0.000 1.100 127 F CA -0.237 57.822 58.000 0.097 0.000 1.116 127 F CB 1.630 40.668 39.000 0.064 0.000 1.166 127 F HN -0.057 nan 8.300 nan 0.000 0.511 128 T N 4.671 119.294 114.554 0.115 0.000 2.799 128 T HA 0.290 3.940 4.350 -1.168 0.000 0.286 128 T C -0.558 174.173 174.700 0.051 0.000 0.973 128 T CA -0.484 61.666 62.100 0.082 0.000 1.035 128 T CB 0.942 69.861 68.868 0.086 0.000 0.932 128 T HN 0.308 nan 8.240 nan 0.000 0.469 129 L N 4.572 125.856 121.223 0.102 0.000 2.361 129 L HA 0.341 3.981 4.340 -1.168 0.000 0.278 129 L C -1.111 175.868 176.870 0.183 0.000 1.113 129 L CA -0.410 54.479 54.840 0.081 0.000 0.849 129 L CB -0.051 42.044 42.059 0.059 0.000 1.155 129 L HN 0.574 nan 8.230 nan 0.000 0.452 130 W N 4.590 125.812 121.300 -0.131 0.000 2.332 130 W HA 0.312 4.273 4.660 -1.164 0.000 0.306 130 W C 0.485 176.744 176.519 -0.433 0.000 1.149 130 W CA -0.725 56.490 57.345 -0.216 0.000 1.271 130 W CB 0.532 29.904 29.460 -0.147 0.000 1.243 130 W HN 0.601 nan 8.180 nan 0.000 0.459 131 E N 2.462 122.485 120.200 -0.296 0.000 2.354 131 E HA 0.046 3.696 4.350 -1.168 0.000 0.260 131 E C 0.238 176.639 176.600 -0.331 0.000 1.405 131 E CA 0.118 56.179 56.400 -0.565 0.000 1.728 131 E CB -0.053 29.413 29.700 -0.389 0.000 1.471 131 E HN -0.005 nan 8.360 nan 0.000 0.441 132 K N 0.387 120.614 120.400 -0.288 0.000 2.098 132 K HA 0.116 3.735 4.320 -1.168 0.000 0.258 132 K C -0.212 176.388 176.600 -0.000 0.000 0.973 132 K CA -0.666 55.406 56.287 -0.359 0.000 0.898 132 K CB 1.160 32.970 32.500 -1.150 0.000 1.057 132 K HN -0.002 nan 8.250 nan 0.000 0.447 133 D N 2.082 122.518 120.400 0.059 0.000 2.671 133 D HA -0.040 3.900 4.640 -1.168 0.000 0.228 133 D C -0.706 175.769 176.300 0.293 0.000 1.102 133 D CA -0.027 54.090 54.000 0.195 0.000 1.044 133 D CB -0.897 40.024 40.800 0.202 0.000 1.113 133 D HN 0.241 nan 8.370 nan 0.000 0.480 134 Y N 2.036 122.443 120.300 0.178 0.000 2.304 134 Y HA 0.341 4.186 4.550 -1.175 0.000 0.327 134 Y C -1.206 174.670 175.900 -0.040 0.000 1.209 134 Y CA -0.301 57.959 58.100 0.266 0.000 1.299 134 Y CB 0.443 39.110 38.460 0.346 0.000 1.249 134 Y HN 0.121 nan 8.280 nan 0.000 0.519 135 Y N 3.685 123.595 120.300 -0.651 0.000 2.406 135 Y HA 0.253 4.101 4.550 -1.170 0.000 0.340 135 Y C -0.391 174.994 175.900 -0.857 0.000 0.975 135 Y CA -1.020 56.792 58.100 -0.481 0.000 1.056 135 Y CB 1.672 40.097 38.460 -0.058 0.000 1.210 135 Y HN 0.507 nan 8.280 nan 0.000 0.448 136 Q N 5.813 125.330 119.800 -0.472 0.000 2.307 136 Q HA 0.300 3.939 4.340 -1.168 0.000 0.259 136 Q C -2.549 172.976 176.000 -0.792 0.000 0.998 136 Q CA -1.890 53.544 55.803 -0.615 0.000 0.923 136 Q CB 0.908 29.433 28.738 -0.356 0.000 1.196 136 Q HN 0.297 nan 8.270 nan 0.000 0.416 137 P HA 0.035 nan 4.420 nan 0.000 0.268 137 P C -2.563 174.070 177.300 -1.111 0.000 1.208 137 P CA -0.871 61.273 63.100 -1.593 0.000 0.777 137 P CB 0.032 31.043 31.700 -1.149 0.000 0.875 138 P HA 0.047 nan 4.420 nan 0.000 0.275 138 P C 0.056 177.181 177.300 -0.292 0.000 1.228 138 P CA 0.117 62.947 63.100 -0.450 0.000 0.786 138 P CB 0.501 32.024 31.700 -0.295 0.000 0.927 139 Y N 0.555 120.826 120.300 -0.049 0.000 2.263 139 Y HA -0.071 3.862 4.550 -1.028 0.000 0.292 139 Y C 1.310 177.199 175.900 -0.017 0.000 1.130 139 Y CA 1.481 59.590 58.100 0.015 0.000 1.179 139 Y CB -0.121 38.352 38.460 0.021 0.000 0.998 139 Y HN 0.160 nan 8.280 nan 0.000 0.532 140 K N 1.327 121.787 120.400 0.099 0.000 2.206 140 K HA 0.191 3.810 4.320 -1.168 0.000 0.264 140 K C -0.626 175.982 176.600 0.014 0.000 0.967 140 K CA -0.830 55.486 56.287 0.048 0.000 0.844 140 K CB 1.513 34.023 32.500 0.017 0.000 1.099 140 K HN 0.008 nan 8.250 nan 0.000 0.441 141 E N 0.405 120.620 120.200 0.024 0.000 2.558 141 E HA 0.147 3.797 4.350 -1.168 0.000 0.255 141 E C 0.948 177.558 176.600 0.016 0.000 0.968 141 E CA 1.770 58.180 56.400 0.017 0.000 0.939 141 E CB -0.067 29.652 29.700 0.032 0.000 0.921 141 E HN 0.783 nan 8.360 nan 0.000 0.477 142 G N 3.740 112.552 108.800 0.019 0.000 2.234 142 G HA2 -0.231 3.028 3.960 -1.168 0.000 0.235 142 G HA3 -0.231 3.028 3.960 -1.168 0.000 0.235 142 G C 0.048 174.961 174.900 0.021 0.000 0.997 142 G CA 0.050 45.165 45.100 0.025 0.000 0.623 142 G HN 0.605 nan 8.290 nan 0.000 0.514 143 D N 1.599 122.002 120.400 0.005 0.000 2.398 143 D HA 0.448 4.387 4.640 -1.168 0.000 0.247 143 D C 0.297 176.601 176.300 0.006 0.000 1.227 143 D CA -0.214 53.787 54.000 0.003 0.000 0.980 143 D CB 0.420 41.216 40.800 -0.008 0.000 1.106 143 D HN 0.204 nan 8.370 nan 0.000 0.493 144 D N -0.121 120.291 120.400 0.021 0.000 2.339 144 D HA 0.098 4.037 4.640 -1.168 0.000 0.245 144 D C 0.022 176.339 176.300 0.028 0.000 1.115 144 D CA 0.007 54.047 54.000 0.066 0.000 0.917 144 D CB 0.269 41.114 40.800 0.074 0.000 1.192 144 D HN 0.162 nan 8.370 nan 0.000 0.428 145 F N 0.640 120.548 119.950 -0.069 0.000 2.538 145 F HA 0.093 3.927 4.527 -1.155 0.000 0.371 145 F C 0.685 176.520 175.800 0.058 0.000 1.087 145 F CA -0.188 57.767 58.000 -0.076 0.000 1.250 145 F CB 0.358 39.269 39.000 -0.149 0.000 1.110 145 F HN -0.051 nan 8.300 nan 0.000 0.570 146 L N 6.659 127.958 121.223 0.127 0.000 2.272 146 L HA 0.404 4.043 4.340 -1.168 0.000 0.289 146 L C -2.167 174.716 176.870 0.021 0.000 1.032 146 L CA -2.219 52.678 54.840 0.095 0.000 0.810 146 L CB 0.965 43.033 42.059 0.015 0.000 1.205 146 L HN 0.372 nan 8.230 nan 0.000 0.422 153 H N 2.233 121.033 119.070 -0.450 0.000 2.539 153 H HA 0.830 4.686 4.556 -1.167 0.000 0.332 153 H C 0.093 175.224 175.328 -0.327 0.000 1.031 153 H CA 1.149 56.792 56.048 -0.675 0.000 1.206 153 H CB 1.630 30.536 29.762 -1.427 0.000 1.446 153 H HN 1.526 nan 8.280 nan 0.000 0.496 154 G N 3.491 111.930 108.800 -0.603 0.000 2.384 154 G HA2 -0.210 3.049 3.960 -1.168 0.000 0.668 154 G HA3 -0.210 3.049 3.960 -1.168 0.000 0.668 154 G C -1.027 173.773 174.900 -0.166 0.000 1.280 154 G CA -0.544 44.348 45.100 -0.347 0.000 0.992 154 G HN 0.850 nan 8.290 nan 0.000 0.512 155 N N 0.393 119.042 118.700 -0.086 0.000 2.807 155 N HA 0.408 4.447 4.740 -1.168 0.000 0.259 155 N C -0.477 175.051 175.510 0.031 0.000 1.149 155 N CA -0.137 52.898 53.050 -0.025 0.000 1.042 155 N CB -0.282 38.190 38.487 -0.025 0.000 1.367 155 N HN 0.463 nan 8.380 nan 0.000 0.516 156 L N 1.522 122.800 121.223 0.091 0.000 2.408 156 L HA 0.357 3.996 4.340 -1.168 0.000 0.268 156 L C -0.464 176.599 176.870 0.321 0.000 0.986 156 L CA -0.900 54.060 54.840 0.201 0.000 0.820 156 L CB 2.349 44.554 42.059 0.242 0.000 1.303 156 L HN 0.295 nan 8.230 nan 0.000 0.411 157 D N 1.678 122.171 120.400 0.155 0.000 2.233 157 D HA 0.327 4.266 4.640 -1.168 0.000 0.240 157 D C 0.645 176.742 176.300 -0.339 0.000 1.074 157 D CA -0.080 53.915 54.000 -0.008 0.000 0.838 157 D CB 2.446 43.213 40.800 -0.055 0.000 1.124 157 D HN 0.680 nan 8.370 nan 0.000 0.475 158 A N 4.857 127.173 122.820 -0.839 0.000 1.917 158 A HA -0.218 3.401 4.320 -1.168 0.000 0.219 158 A C 1.779 178.922 177.584 -0.737 0.000 1.182 158 A CA 1.313 52.360 52.037 -1.650 0.000 0.633 158 A CB -0.204 17.722 19.000 -1.791 0.000 0.819 158 A HN 0.660 nan 8.150 nan 0.000 0.448 159 E N 0.275 120.206 120.200 -0.449 0.000 2.051 159 E HA -0.187 3.462 4.350 -1.168 0.000 0.192 159 E C 1.835 178.325 176.600 -0.183 0.000 0.991 159 E CA 1.618 57.861 56.400 -0.262 0.000 0.799 159 E CB -0.383 29.205 29.700 -0.186 0.000 0.748 159 E HN 0.591 nan 8.360 nan 0.000 0.449 160 K N 0.504 120.804 120.400 -0.166 0.000 2.186 160 K HA 0.020 3.639 4.320 -1.168 0.000 0.202 160 K C 1.495 178.041 176.600 -0.089 0.000 1.052 160 K CA 0.912 57.138 56.287 -0.102 0.000 0.965 160 K CB 0.267 32.726 32.500 -0.069 0.000 0.746 160 K HN 0.050 nan 8.250 nan 0.000 0.457 161 D N -1.292 119.038 120.400 -0.116 0.000 2.423 161 D HA -0.020 3.919 4.640 -1.168 0.000 0.212 161 D C 1.535 177.806 176.300 -0.048 0.000 1.060 161 D CA 0.128 54.097 54.000 -0.052 0.000 0.872 161 D CB 0.026 40.854 40.800 0.048 0.000 1.012 161 D HN 0.114 nan 8.370 nan 0.000 0.503 162 Y N 2.718 122.872 120.300 -0.244 0.000 2.114 162 Y HA -0.251 3.598 4.550 -1.170 0.000 0.282 162 Y C 2.129 177.997 175.900 -0.054 0.000 1.165 162 Y CA 1.715 59.732 58.100 -0.139 0.000 1.148 162 Y CB 0.261 38.542 38.460 -0.298 0.000 0.972 162 Y HN -0.218 nan 8.280 nan 0.000 0.504 163 E N -0.044 119.990 120.200 -0.276 0.000 2.072 163 E HA -0.129 3.521 4.350 -1.168 0.000 0.191 163 E C 2.412 178.859 176.600 -0.254 0.000 0.985 163 E CA 1.125 57.334 56.400 -0.318 0.000 0.801 163 E CB -0.829 28.806 29.700 -0.108 0.000 0.750 163 E HN 0.651 nan 8.360 nan 0.000 0.452 164 G N 0.861 109.561 108.800 -0.166 0.000 2.403 164 G HA2 -0.163 3.096 3.960 -1.168 0.000 0.216 164 G HA3 -0.163 3.096 3.960 -1.168 0.000 0.216 164 G C 1.757 176.582 174.900 -0.125 0.000 1.154 164 G CA 0.312 45.353 45.100 -0.098 0.000 0.784 164 G HN 0.169 nan 8.290 nan 0.000 0.538 165 I N -0.132 120.301 120.570 -0.228 0.000 2.233 165 I HA -0.063 3.407 4.170 -1.168 0.000 0.243 165 I C 2.786 178.715 176.117 -0.313 0.000 1.093 165 I CA 0.828 61.934 61.300 -0.324 0.000 1.380 165 I CB -0.197 37.544 38.000 -0.432 0.000 1.067 165 I HN 0.080 nan 8.210 nan 0.000 0.413 166 R N 0.215 120.463 120.500 -0.421 0.000 2.096 166 R HA -0.296 3.343 4.340 -1.168 0.000 0.240 166 R C 2.479 178.562 176.300 -0.362 0.000 1.139 166 R CA 2.227 58.074 56.100 -0.421 0.000 0.952 166 R CB -0.432 29.476 30.300 -0.653 0.000 0.854 166 R HN 0.394 nan 8.270 nan 0.000 0.436 167 H N 0.494 119.365 119.070 -0.333 0.000 2.293 167 H HA -0.070 3.787 4.556 -1.165 0.000 0.300 167 H C 1.776 177.019 175.328 -0.141 0.000 1.082 167 H CA 2.348 58.273 56.048 -0.205 0.000 1.308 167 H CB 0.099 29.773 29.762 -0.147 0.000 1.375 167 H HN 0.159 nan 8.280 nan 0.000 0.495 168 K N -0.007 120.266 120.400 -0.212 0.000 2.074 168 K HA -0.166 3.453 4.320 -1.168 0.000 0.209 168 K C 2.363 178.717 176.600 -0.410 0.000 1.048 168 K CA 1.743 57.827 56.287 -0.338 0.000 0.926 168 K CB -0.213 32.040 32.500 -0.413 0.000 0.713 168 K HN 0.313 nan 8.250 nan 0.000 0.444 169 L N -0.028 120.996 121.223 -0.330 0.000 1.994 169 L HA -0.202 3.437 4.340 -1.168 0.000 0.208 169 L C 2.486 179.417 176.870 0.101 0.000 1.071 169 L CA 1.516 56.234 54.840 -0.203 0.000 0.745 169 L CB -0.793 41.199 42.059 -0.113 0.000 0.892 169 L HN 0.366 nan 8.230 nan 0.000 0.431 170 H N -0.661 118.384 119.070 -0.042 0.000 2.387 170 H HA -0.134 3.722 4.556 -1.167 0.000 0.299 170 H C 2.400 177.694 175.328 -0.056 0.000 1.090 170 H CA 1.705 57.760 56.048 0.011 0.000 1.332 170 H CB 0.175 29.928 29.762 -0.014 0.000 1.386 170 H HN 0.505 nan 8.280 nan 0.000 0.516 171 T N -1.114 113.403 114.554 -0.060 0.000 2.852 171 T HA -0.008 3.641 4.350 -1.168 0.000 0.256 171 T C 2.083 176.737 174.700 -0.076 0.000 1.038 171 T CA 0.576 62.614 62.100 -0.104 0.000 1.141 171 T CB -0.353 68.370 68.868 -0.242 0.000 0.869 171 T HN 0.147 nan 8.240 nan 0.000 0.439 172 I N 0.837 121.339 120.570 -0.114 0.000 2.400 172 I HA 0.035 3.504 4.170 -1.168 0.000 0.248 172 I C 2.533 178.445 176.117 -0.341 0.000 1.109 172 I CA 0.475 61.706 61.300 -0.115 0.000 1.425 172 I CB -0.062 37.973 38.000 0.057 0.000 1.094 172 I HN 0.078 nan 8.210 nan 0.000 0.425 173 V N -0.725 118.888 119.914 -0.502 0.000 2.599 173 V HA -0.157 3.263 4.120 -1.168 0.000 0.245 173 V C 1.607 177.320 176.094 -0.633 0.000 1.046 173 V CA 1.551 63.343 62.300 -0.848 0.000 1.065 173 V CB -0.427 30.762 31.823 -1.056 0.000 0.703 173 V HN 0.351 nan 8.190 nan 0.000 0.464 174 Y N 0.074 120.270 120.300 -0.174 0.000 2.449 174 Y HA 0.458 4.302 4.550 -1.178 0.000 0.254 174 Y C 1.886 177.708 175.900 -0.130 0.000 1.140 174 Y CA 0.431 58.405 58.100 -0.209 0.000 1.272 174 Y CB 0.364 38.614 38.460 -0.351 0.000 1.114 174 Y HN 0.298 nan 8.280 nan 0.000 0.525 175 G N 1.154 109.966 108.800 0.021 0.000 2.225 175 G HA2 -0.286 2.974 3.960 -1.168 0.000 0.267 175 G HA3 -0.286 2.974 3.960 -1.168 0.000 0.267 175 G C -0.003 174.915 174.900 0.030 0.000 1.024 175 G CA 0.230 45.351 45.100 0.034 0.000 0.784 175 G HN 0.129 nan 8.290 nan 0.000 0.507 176 V N 1.087 121.017 119.914 0.026 0.000 2.655 176 V HA 0.432 3.851 4.120 -1.168 0.000 0.300 176 V C 1.155 177.278 176.094 0.048 0.000 1.044 176 V CA 0.918 63.245 62.300 0.044 0.000 1.095 176 V CB 1.187 33.053 31.823 0.072 0.000 0.952 176 V HN 1.375 nan 8.190 nan 0.000 0.485 177 K N 0.000 120.435 120.400 0.058 0.000 2.780 177 K HA 0.000 3.619 4.320 -1.168 0.000 0.191 177 K CA 0.000 56.320 56.287 0.055 0.000 0.838 177 K CB 0.000 32.541 32.500 0.069 0.000 1.064 177 K HN 0.000 nan 8.250 nan 0.000 0.543