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 3f2i_1_E DATA FIRST_RESID 2 DATA SEQUENCE ELYLIRHGIA EAQKTGIKDE ERELTQEGKQ KTEKVAYRLV KLGRQFDLIV DATA SEQUENCE TSPLIRARQT AEILLASGLS CQLEESNHLA PNGNIFNWLD YWLKPKNFPE DATA SEQUENCE NAQIAIVGHE PCLSNWTEIL LWGEAKDSLV LKKAGXIGLK LPEIGSPVGR DATA SEQUENCE SQXFWLTPPR YLL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.658 176.600 0.097 0.000 1.382 2 E CA 0.000 56.481 56.400 0.135 0.000 0.976 2 E CB 0.000 29.828 29.700 0.213 0.000 0.812 3 L N 2.709 123.910 121.223 -0.038 0.000 2.333 3 L HA 0.503 4.843 4.340 0.000 0.000 0.280 3 L C -1.769 174.941 176.870 -0.265 0.000 1.004 3 L CA -0.412 54.416 54.840 -0.020 0.000 0.820 3 L CB 0.861 42.960 42.059 0.067 0.000 1.247 3 L HN 0.480 nan 8.230 nan 0.000 0.416 4 Y N 5.439 125.724 120.300 -0.024 0.000 2.345 4 Y HA 0.538 5.088 4.550 0.000 0.000 0.331 4 Y C -0.746 175.021 175.900 -0.222 0.000 0.959 4 Y CA -0.728 57.309 58.100 -0.105 0.000 1.204 4 Y CB 1.264 39.680 38.460 -0.074 0.000 1.135 4 Y HN 0.311 nan 8.280 nan 0.000 0.477 5 L N 5.659 126.804 121.223 -0.130 0.000 2.264 5 L HA 0.483 4.823 4.340 0.000 0.000 0.289 5 L C -0.456 176.279 176.870 -0.225 0.000 1.044 5 L CA -0.113 54.600 54.840 -0.212 0.000 0.807 5 L CB 0.516 42.433 42.059 -0.238 0.000 1.192 5 L HN 0.483 nan 8.230 nan 0.000 0.425 6 I N 3.193 123.614 120.570 -0.247 0.000 2.418 6 I HA 0.435 4.605 4.170 0.000 0.000 0.287 6 I C 0.112 176.067 176.117 -0.271 0.000 1.008 6 I CA -0.733 60.424 61.300 -0.238 0.000 1.104 6 I CB 1.688 39.569 38.000 -0.199 0.000 1.264 6 I HN 0.569 nan 8.210 nan 0.000 0.438 7 R N 4.515 124.841 120.500 -0.289 0.000 2.490 7 R HA 0.212 4.552 4.340 0.000 0.000 0.280 7 R C -0.081 176.005 176.300 -0.357 0.000 1.077 7 R CA -0.497 55.385 56.100 -0.364 0.000 1.065 7 R CB 0.611 30.678 30.300 -0.388 0.000 1.003 7 R HN 0.680 nan 8.270 nan 0.000 0.470 8 H N 1.035 119.944 119.070 -0.269 0.000 2.913 8 H HA 0.199 4.755 4.556 0.000 0.000 0.365 8 H C 0.497 175.737 175.328 -0.147 0.000 1.155 8 H CA 0.039 55.956 56.048 -0.218 0.000 1.417 8 H CB 0.271 29.877 29.762 -0.259 0.000 1.386 8 H HN 0.707 nan 8.280 nan 0.000 0.614 9 G N 0.792 109.637 108.800 0.075 0.000 2.611 9 G HA2 0.287 4.247 3.960 0.000 0.000 0.273 9 G HA3 0.287 4.247 3.960 0.000 0.000 0.273 9 G C -0.088 174.897 174.900 0.141 0.000 1.305 9 G CA -0.871 44.251 45.100 0.036 0.000 1.010 9 G HN 0.770 nan 8.290 nan 0.000 0.509 10 I N 1.059 121.657 120.570 0.047 0.000 2.598 10 I HA 0.294 4.464 4.170 0.000 0.000 0.284 10 I C 0.929 177.078 176.117 0.054 0.000 1.140 10 I CA 0.112 61.442 61.300 0.051 0.000 1.420 10 I CB 0.566 38.569 38.000 0.005 0.000 1.387 10 I HN 0.467 nan 8.210 nan 0.000 0.553 11 A N 6.464 129.320 122.820 0.060 0.000 2.346 11 A HA 0.555 4.875 4.320 0.000 0.000 0.313 11 A C -0.241 177.343 177.584 -0.001 0.000 1.140 11 A CA -0.779 51.262 52.037 0.006 0.000 0.826 11 A CB 0.809 19.780 19.000 -0.049 0.000 1.332 11 A HN 0.608 nan 8.150 nan 0.000 0.457 12 E N 0.462 120.653 120.200 -0.015 0.000 2.437 12 E HA 0.269 4.619 4.350 0.000 0.000 0.263 12 E C 0.580 177.173 176.600 -0.012 0.000 1.030 12 E CA 0.511 56.902 56.400 -0.014 0.000 0.934 12 E CB 0.526 30.215 29.700 -0.018 0.000 0.943 12 E HN 0.726 nan 8.360 nan 0.000 0.444 13 A N 3.636 126.450 122.820 -0.009 0.000 2.406 13 A HA 0.037 4.357 4.320 0.000 0.000 0.243 13 A C 0.421 177.998 177.584 -0.012 0.000 1.082 13 A CA -0.452 51.580 52.037 -0.008 0.000 0.786 13 A CB 0.301 19.297 19.000 -0.007 0.000 1.029 13 A HN 0.464 nan 8.150 nan 0.000 0.495 14 Q N 0.254 120.047 119.800 -0.012 0.000 2.315 14 Q HA 0.169 4.509 4.340 0.000 0.000 0.289 14 Q C -0.555 175.436 176.000 -0.014 0.000 1.044 14 Q CA 0.749 56.543 55.803 -0.015 0.000 0.920 14 Q CB 0.510 29.240 28.738 -0.014 0.000 1.214 14 Q HN 0.479 nan 8.270 nan 0.000 0.392 15 K N 0.701 121.092 120.400 -0.015 0.000 2.482 15 K HA 0.214 4.534 4.320 0.000 0.000 0.251 15 K C -0.957 175.634 176.600 -0.013 0.000 0.936 15 K CA -0.409 55.870 56.287 -0.013 0.000 0.791 15 K CB 1.823 34.316 32.500 -0.013 0.000 1.213 15 K HN 0.528 nan 8.250 nan 0.000 0.428 16 T N 1.618 116.165 114.554 -0.012 0.000 2.934 16 T HA 0.351 4.701 4.350 0.000 0.000 0.306 16 T C 1.096 175.790 174.700 -0.012 0.000 1.042 16 T CA 2.179 64.272 62.100 -0.011 0.000 1.145 16 T CB -0.149 68.713 68.868 -0.010 0.000 0.982 16 T HN 0.857 nan 8.240 nan 0.000 0.544 17 G N 3.685 112.478 108.800 -0.012 0.000 2.279 17 G HA2 -0.191 3.770 3.960 0.000 0.000 0.223 17 G HA3 -0.191 3.770 3.960 0.000 0.000 0.223 17 G C 0.307 175.199 174.900 -0.014 0.000 1.015 17 G CA 0.077 45.170 45.100 -0.012 0.000 0.621 17 G HN 1.286 nan 8.290 nan 0.000 0.506 18 I N -0.802 119.758 120.570 -0.016 0.000 2.362 18 I HA 0.659 4.829 4.170 0.000 0.000 0.289 18 I C 0.227 176.331 176.117 -0.023 0.000 0.994 18 I CA -1.235 60.054 61.300 -0.019 0.000 1.158 18 I CB 1.321 39.309 38.000 -0.019 0.000 1.315 18 I HN -0.065 nan 8.210 nan 0.000 0.451 19 K N 3.841 124.226 120.400 -0.024 0.000 2.518 19 K HA -0.069 4.251 4.320 0.000 0.000 0.276 19 K C 0.697 177.275 176.600 -0.036 0.000 0.974 19 K CA 0.679 56.948 56.287 -0.030 0.000 0.986 19 K CB 0.756 33.238 32.500 -0.030 0.000 0.901 19 K HN 0.861 nan 8.250 nan 0.000 0.497 20 D N 1.588 121.964 120.400 -0.041 0.000 2.178 20 D HA -0.171 4.469 4.640 0.000 0.000 0.202 20 D C 0.928 177.190 176.300 -0.063 0.000 0.974 20 D CA 1.177 55.148 54.000 -0.049 0.000 0.841 20 D CB 0.192 40.962 40.800 -0.050 0.000 0.953 20 D HN 0.493 nan 8.370 nan 0.000 0.478 21 E N 0.156 120.318 120.200 -0.064 0.000 2.265 21 E HA -0.108 4.242 4.350 0.000 0.000 0.196 21 E C 1.364 177.929 176.600 -0.057 0.000 0.996 21 E CA 0.836 57.195 56.400 -0.069 0.000 0.832 21 E CB -0.078 29.584 29.700 -0.063 0.000 0.756 21 E HN 0.579 nan 8.360 nan 0.000 0.491 22 E N -0.097 120.073 120.200 -0.049 0.000 2.474 22 E HA 0.078 4.428 4.350 0.000 0.000 0.195 22 E C -0.059 176.513 176.600 -0.046 0.000 1.039 22 E CA -0.208 56.167 56.400 -0.042 0.000 0.881 22 E CB 0.339 30.019 29.700 -0.032 0.000 0.970 22 E HN 0.102 nan 8.360 nan 0.000 0.486 23 R N 1.983 122.450 120.500 -0.056 0.000 2.522 23 R HA 0.082 4.422 4.340 0.000 0.000 0.284 23 R C 0.133 176.392 176.300 -0.070 0.000 1.032 23 R CA 0.636 56.701 56.100 -0.058 0.000 1.049 23 R CB 0.382 30.645 30.300 -0.062 0.000 0.956 23 R HN 0.158 nan 8.270 nan 0.000 0.422 24 E N 2.256 122.424 120.200 -0.053 0.000 2.232 24 E HA 0.286 4.636 4.350 0.000 0.000 0.264 24 E C -0.117 176.457 176.600 -0.044 0.000 0.973 24 E CA -0.920 55.450 56.400 -0.051 0.000 0.849 24 E CB 1.387 31.066 29.700 -0.034 0.000 1.198 24 E HN 0.274 nan 8.360 nan 0.000 0.407 25 L N 1.618 122.818 121.223 -0.038 0.000 2.483 25 L HA 0.075 4.415 4.340 0.000 0.000 0.276 25 L C 0.983 177.844 176.870 -0.014 0.000 1.213 25 L CA 0.019 54.847 54.840 -0.019 0.000 0.843 25 L CB -0.039 42.013 42.059 -0.011 0.000 1.107 25 L HN 0.700 nan 8.230 nan 0.000 0.487 26 T N -1.497 113.052 114.554 -0.008 0.000 2.862 26 T HA 0.141 4.492 4.350 0.000 0.000 0.276 26 T C 0.843 175.538 174.700 -0.008 0.000 0.974 26 T CA -0.845 61.250 62.100 -0.009 0.000 0.966 26 T CB 1.268 70.131 68.868 -0.007 0.000 1.072 26 T HN 0.474 nan 8.240 nan 0.000 0.538 27 Q N 0.617 120.412 119.800 -0.008 0.000 2.061 27 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 27 Q C 2.335 178.330 176.000 -0.009 0.000 0.984 27 Q CA 2.455 58.252 55.803 -0.008 0.000 0.846 27 Q CB -0.468 28.265 28.738 -0.009 0.000 0.902 27 Q HN 1.024 nan 8.270 nan 0.000 0.421 28 E N -0.440 119.754 120.200 -0.010 0.000 2.106 28 E HA -0.110 4.240 4.350 0.000 0.000 0.192 28 E C 2.027 178.620 176.600 -0.011 0.000 0.984 28 E CA 1.183 57.576 56.400 -0.012 0.000 0.806 28 E CB -0.546 29.146 29.700 -0.014 0.000 0.750 28 E HN 0.279 nan 8.360 nan 0.000 0.458 29 G N 1.620 110.415 108.800 -0.008 0.000 2.440 29 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 29 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 29 G C 1.560 176.457 174.900 -0.004 0.000 1.154 29 G CA 1.034 46.131 45.100 -0.004 0.000 0.767 29 G HN 0.206 nan 8.290 nan 0.000 0.552 30 K N -0.110 120.288 120.400 -0.004 0.000 2.062 30 K HA -0.050 4.270 4.320 0.000 0.000 0.205 30 K C 2.533 179.131 176.600 -0.002 0.000 1.051 30 K CA 1.105 57.391 56.287 -0.002 0.000 0.941 30 K CB -0.219 32.279 32.500 -0.003 0.000 0.719 30 K HN 0.388 nan 8.250 nan 0.000 0.440 31 Q N 1.758 121.554 119.800 -0.006 0.000 2.050 31 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 31 Q C 1.770 177.765 176.000 -0.009 0.000 0.980 31 Q CA 1.632 57.430 55.803 -0.009 0.000 0.840 31 Q CB 0.124 28.853 28.738 -0.014 0.000 0.898 31 Q HN 0.197 nan 8.270 nan 0.000 0.424 32 K N -0.513 119.880 120.400 -0.012 0.000 2.097 32 K HA -0.081 4.239 4.320 0.000 0.000 0.206 32 K C 2.105 178.701 176.600 -0.007 0.000 1.049 32 K CA 1.649 57.928 56.287 -0.014 0.000 0.933 32 K CB -0.043 32.443 32.500 -0.024 0.000 0.717 32 K HN 0.242 nan 8.250 nan 0.000 0.442 33 T N 1.330 115.880 114.554 -0.006 0.000 2.788 33 T HA -0.121 4.229 4.350 0.000 0.000 0.268 33 T C 1.564 176.277 174.700 0.021 0.000 1.044 33 T CA 1.226 63.326 62.100 -0.000 0.000 1.139 33 T CB -0.079 68.788 68.868 -0.002 0.000 0.867 33 T HN 0.321 nan 8.240 nan 0.000 0.454 34 E N 0.744 120.958 120.200 0.023 0.000 2.051 34 E HA -0.128 4.222 4.350 0.000 0.000 0.192 34 E C 2.342 178.984 176.600 0.069 0.000 0.991 34 E CA 0.968 57.394 56.400 0.043 0.000 0.799 34 E CB -0.052 29.663 29.700 0.026 0.000 0.748 34 E HN 0.194 nan 8.360 nan 0.000 0.449 35 K N 0.396 120.821 120.400 0.041 0.000 2.063 35 K HA -0.137 4.183 4.320 0.000 0.000 0.208 35 K C 1.996 178.664 176.600 0.113 0.000 1.048 35 K CA 0.786 57.105 56.287 0.053 0.000 0.928 35 K CB -0.543 31.965 32.500 0.013 0.000 0.713 35 K HN -0.019 nan 8.250 nan 0.000 0.442 36 V N 0.649 120.609 119.914 0.076 0.000 2.307 36 V HA -0.250 3.870 4.120 0.000 0.000 0.245 36 V C 2.205 178.361 176.094 0.103 0.000 1.045 36 V CA 1.952 64.298 62.300 0.078 0.000 1.024 36 V CB -0.853 30.986 31.823 0.026 0.000 0.651 36 V HN 0.368 nan 8.190 nan 0.000 0.449 37 A N -0.715 122.162 122.820 0.095 0.000 1.892 37 A HA -0.319 4.001 4.320 0.000 0.000 0.218 37 A C 2.180 179.823 177.584 0.099 0.000 1.188 37 A CA 2.393 54.486 52.037 0.093 0.000 0.631 37 A CB -0.894 18.157 19.000 0.084 0.000 0.822 37 A HN 0.667 nan 8.150 nan 0.000 0.447 38 Y N 0.326 120.637 120.300 0.018 0.000 2.128 38 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 38 Y C 2.518 178.429 175.900 0.019 0.000 1.154 38 Y CA 2.115 60.223 58.100 0.013 0.000 1.149 38 Y CB -0.120 38.347 38.460 0.012 0.000 0.976 38 Y HN 0.157 nan 8.280 nan 0.000 0.505 39 R N 0.381 121.007 120.500 0.211 0.000 2.096 39 R HA -0.136 4.204 4.340 0.000 0.000 0.235 39 R C 2.335 178.656 176.300 0.036 0.000 1.127 39 R CA 1.499 57.680 56.100 0.135 0.000 0.968 39 R CB -1.103 29.308 30.300 0.185 0.000 0.861 39 R HN 0.459 nan 8.270 nan 0.000 0.440 40 L N 0.132 121.382 121.223 0.046 0.000 2.046 40 L HA -0.148 4.192 4.340 0.000 0.000 0.208 40 L C 2.453 179.260 176.870 -0.105 0.000 1.077 40 L CA 0.984 55.836 54.840 0.019 0.000 0.747 40 L CB -0.568 41.514 42.059 0.039 0.000 0.896 40 L HN -0.063 nan 8.230 nan 0.000 0.432 41 V N -0.017 119.803 119.914 -0.158 0.000 2.343 41 V HA -0.286 3.834 4.120 0.000 0.000 0.247 41 V C 2.518 178.473 176.094 -0.232 0.000 1.051 41 V CA 1.852 64.022 62.300 -0.216 0.000 1.036 41 V CB -0.494 31.182 31.823 -0.245 0.000 0.654 41 V HN 0.347 nan 8.190 nan 0.000 0.451 42 K N 0.150 120.376 120.400 -0.290 0.000 2.147 42 K HA -0.049 4.271 4.320 0.000 0.000 0.205 42 K C 1.580 178.104 176.600 -0.126 0.000 1.049 42 K CA 1.322 57.467 56.287 -0.237 0.000 0.936 42 K CB -0.312 32.043 32.500 -0.242 0.000 0.722 42 K HN 0.433 nan 8.250 nan 0.000 0.446 43 L N -0.643 120.523 121.223 -0.096 0.000 2.627 43 L HA 0.184 4.524 4.340 0.000 0.000 0.232 43 L C 0.940 177.747 176.870 -0.105 0.000 1.150 43 L CA 0.343 55.138 54.840 -0.075 0.000 0.917 43 L CB -0.215 41.829 42.059 -0.025 0.000 1.104 43 L HN 0.521 nan 8.230 nan 0.000 0.445 44 G N -0.020 108.704 108.800 -0.128 0.000 2.168 44 G HA2 -0.272 3.688 3.960 0.000 0.000 0.263 44 G HA3 -0.272 3.688 3.960 0.000 0.000 0.263 44 G C 0.402 175.192 174.900 -0.183 0.000 0.977 44 G CA -0.140 44.877 45.100 -0.138 0.000 0.659 44 G HN 0.239 nan 8.290 nan 0.000 0.533 45 R N -0.215 120.147 120.500 -0.230 0.000 2.679 45 R HA 0.544 4.884 4.340 0.000 0.000 0.268 45 R C 0.264 176.234 176.300 -0.551 0.000 1.044 45 R CA 0.210 56.069 56.100 -0.402 0.000 1.105 45 R CB 0.913 30.947 30.300 -0.443 0.000 0.989 45 R HN 0.517 nan 8.270 nan 0.000 0.447 46 Q N 1.614 120.980 119.800 -0.724 0.000 2.364 46 Q HA 0.363 4.703 4.340 0.000 0.000 0.257 46 Q C -1.876 173.796 176.000 -0.547 0.000 0.956 46 Q CA -0.237 55.212 55.803 -0.590 0.000 0.924 46 Q CB 0.999 29.579 28.738 -0.262 0.000 1.413 46 Q HN 0.350 nan 8.270 nan 0.000 0.418 47 F N 2.100 122.026 119.950 -0.040 0.000 2.469 47 F HA 0.407 4.935 4.527 0.000 0.000 0.332 47 F C 1.016 176.816 175.800 0.000 0.000 1.103 47 F CA -0.957 57.035 58.000 -0.014 0.000 0.979 47 F CB 1.447 40.443 39.000 -0.007 0.000 1.137 47 F HN 0.542 nan 8.300 nan 0.000 0.463 48 D N 1.219 121.721 120.400 0.170 0.000 2.224 48 D HA 0.005 4.645 4.640 0.000 0.000 0.205 48 D C 0.160 176.544 176.300 0.140 0.000 0.965 48 D CA 1.354 55.413 54.000 0.099 0.000 0.852 48 D CB 0.428 41.236 40.800 0.014 0.000 0.947 48 D HN 0.260 nan 8.370 nan 0.000 0.494 49 L N -0.152 121.168 121.223 0.162 0.000 2.591 49 L HA 0.367 4.707 4.340 0.000 0.000 0.257 49 L C -1.980 174.992 176.870 0.170 0.000 0.935 49 L CA -0.563 54.398 54.840 0.202 0.000 0.873 49 L CB 2.120 44.356 42.059 0.296 0.000 1.397 49 L HN -0.249 nan 8.230 nan 0.000 0.414 50 I N 4.614 125.274 120.570 0.149 0.000 2.362 50 I HA 0.573 4.743 4.170 0.000 0.000 0.289 50 I C -0.793 175.370 176.117 0.078 0.000 0.994 50 I CA -0.956 60.372 61.300 0.048 0.000 1.158 50 I CB 1.836 39.862 38.000 0.042 0.000 1.315 50 I HN 0.304 nan 8.210 nan 0.000 0.451 51 V N 4.343 124.268 119.914 0.019 0.000 2.459 51 V HA 0.571 4.691 4.120 0.000 0.000 0.295 51 V C 0.010 176.040 176.094 -0.106 0.000 1.029 51 V CA -0.456 61.840 62.300 -0.008 0.000 0.874 51 V CB 1.630 33.378 31.823 -0.125 0.000 0.985 51 V HN 0.788 nan 8.190 nan 0.000 0.438 52 T N 2.108 116.614 114.554 -0.079 0.000 2.906 52 T HA 0.498 4.848 4.350 0.000 0.000 0.295 52 T C -0.109 174.534 174.700 -0.094 0.000 1.075 52 T CA -0.235 61.798 62.100 -0.111 0.000 1.005 52 T CB 1.927 70.748 68.868 -0.078 0.000 1.136 52 T HN 0.925 nan 8.240 nan 0.000 0.498 53 S N 2.620 118.254 115.700 -0.109 0.000 2.579 53 S HA 0.296 4.766 4.470 0.000 0.000 0.275 53 S C -1.280 173.320 174.600 -0.000 0.000 1.345 53 S CA -1.033 57.150 58.200 -0.028 0.000 1.031 53 S CB 0.693 63.948 63.200 0.093 0.000 0.892 53 S HN 0.655 nan 8.310 nan 0.000 0.529 54 P HA 0.056 nan 4.420 nan 0.000 0.225 54 P C 0.148 177.452 177.300 0.007 0.000 1.156 54 P CA 0.168 63.273 63.100 0.007 0.000 0.787 54 P CB -0.105 31.596 31.700 0.002 0.000 0.802 55 L N 0.592 121.835 121.223 0.033 0.000 2.525 55 L HA 0.000 4.340 4.340 0.000 0.000 0.278 55 L C 2.295 179.156 176.870 -0.013 0.000 1.218 55 L CA 0.479 55.330 54.840 0.017 0.000 0.878 55 L CB -0.460 41.642 42.059 0.071 0.000 1.127 55 L HN -0.143 nan 8.230 nan 0.000 0.492 56 I N 2.503 123.052 120.570 -0.036 0.000 2.335 56 I HA -0.318 3.852 4.170 0.000 0.000 0.251 56 I C 2.365 178.437 176.117 -0.076 0.000 1.129 56 I CA 1.299 62.570 61.300 -0.047 0.000 1.402 56 I CB -0.067 37.907 38.000 -0.042 0.000 1.069 56 I HN 0.702 nan 8.210 nan 0.000 0.424 57 R N 0.569 120.993 120.500 -0.128 0.000 2.096 57 R HA -0.208 4.132 4.340 0.000 0.000 0.240 57 R C 2.327 178.521 176.300 -0.176 0.000 1.139 57 R CA 1.737 57.700 56.100 -0.227 0.000 0.952 57 R CB -0.633 29.336 30.300 -0.551 0.000 0.854 57 R HN 0.482 nan 8.270 nan 0.000 0.436 58 A N 1.028 123.744 122.820 -0.173 0.000 1.872 58 A HA -0.144 4.176 4.320 0.000 0.000 0.214 58 A C 2.175 179.706 177.584 -0.088 0.000 1.187 58 A CA 1.153 53.101 52.037 -0.148 0.000 0.614 58 A CB -0.446 18.411 19.000 -0.239 0.000 0.826 58 A HN 0.228 nan 8.150 nan 0.000 0.442 59 R N -0.266 120.196 120.500 -0.063 0.000 2.091 59 R HA -0.201 4.139 4.340 0.000 0.000 0.238 59 R C 2.306 178.589 176.300 -0.029 0.000 1.136 59 R CA 1.992 58.070 56.100 -0.037 0.000 0.959 59 R CB -0.305 29.982 30.300 -0.023 0.000 0.856 59 R HN 0.691 nan 8.270 nan 0.000 0.437 60 Q N -1.007 118.774 119.800 -0.033 0.000 2.167 60 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 60 Q C 1.916 177.906 176.000 -0.016 0.000 0.970 60 Q CA 1.890 57.681 55.803 -0.021 0.000 0.855 60 Q CB 0.124 28.847 28.738 -0.025 0.000 0.911 60 Q HN 0.385 nan 8.270 nan 0.000 0.438 61 T N 0.876 115.415 114.554 -0.024 0.000 2.737 61 T HA -0.110 4.240 4.350 0.000 0.000 0.265 61 T C 1.949 176.636 174.700 -0.021 0.000 1.038 61 T CA 1.185 63.273 62.100 -0.020 0.000 1.144 61 T CB -0.235 68.618 68.868 -0.026 0.000 0.866 61 T HN 0.378 nan 8.240 nan 0.000 0.434 62 A N 1.654 124.455 122.820 -0.032 0.000 1.933 62 A HA -0.127 4.193 4.320 0.000 0.000 0.218 62 A C 2.170 179.759 177.584 0.008 0.000 1.175 62 A CA 1.552 53.576 52.037 -0.022 0.000 0.628 62 A CB -0.515 18.465 19.000 -0.033 0.000 0.814 62 A HN 0.579 nan 8.150 nan 0.000 0.444 63 E N -0.288 119.917 120.200 0.007 0.000 2.106 63 E HA -0.129 4.221 4.350 0.000 0.000 0.192 63 E C 1.808 178.423 176.600 0.024 0.000 0.984 63 E CA 1.149 57.560 56.400 0.018 0.000 0.806 63 E CB -0.278 29.430 29.700 0.012 0.000 0.750 63 E HN 0.711 nan 8.360 nan 0.000 0.458 64 I N 0.917 121.499 120.570 0.019 0.000 2.315 64 I HA -0.262 3.909 4.170 0.000 0.000 0.248 64 I C 2.243 178.384 176.117 0.041 0.000 1.117 64 I CA 0.907 62.223 61.300 0.027 0.000 1.404 64 I CB -0.172 37.840 38.000 0.020 0.000 1.071 64 I HN 0.107 nan 8.210 nan 0.000 0.419 65 L N -0.138 121.113 121.223 0.046 0.000 2.027 65 L HA -0.222 4.118 4.340 0.000 0.000 0.206 65 L C 2.593 179.514 176.870 0.085 0.000 1.074 65 L CA 0.992 55.878 54.840 0.077 0.000 0.745 65 L CB -0.625 41.489 42.059 0.093 0.000 0.898 65 L HN 0.254 nan 8.230 nan 0.000 0.433 66 L N 0.476 121.744 121.223 0.075 0.000 2.012 66 L HA -0.196 4.144 4.340 0.000 0.000 0.210 66 L C 2.635 179.537 176.870 0.054 0.000 1.073 66 L CA 2.090 56.974 54.840 0.073 0.000 0.748 66 L CB -0.714 41.383 42.059 0.063 0.000 0.891 66 L HN 0.168 nan 8.230 nan 0.000 0.431 67 A N -0.991 121.857 122.820 0.045 0.000 1.978 67 A HA -0.209 4.111 4.320 0.000 0.000 0.220 67 A C 2.395 180.001 177.584 0.037 0.000 1.170 67 A CA 1.807 53.866 52.037 0.038 0.000 0.636 67 A CB -1.099 17.922 19.000 0.033 0.000 0.810 67 A HN 0.687 nan 8.150 nan 0.000 0.448 68 S N -1.484 114.241 115.700 0.042 0.000 2.603 68 S HA 0.321 4.791 4.470 0.000 0.000 0.229 68 S C 1.346 175.953 174.600 0.012 0.000 0.972 68 S CA 1.096 59.319 58.200 0.038 0.000 0.935 68 S CB -0.611 62.617 63.200 0.047 0.000 0.769 68 S HN 2.006 nan 8.310 nan 0.000 0.536 69 G N 0.420 109.229 108.800 0.015 0.000 2.149 69 G HA2 -0.189 3.771 3.960 0.000 0.000 0.235 69 G HA3 -0.189 3.771 3.960 0.000 0.000 0.235 69 G C 0.268 175.151 174.900 -0.028 0.000 1.018 69 G CA 0.239 45.337 45.100 -0.003 0.000 0.728 69 G HN 0.478 nan 8.290 nan 0.000 0.508 70 L N 0.193 121.411 121.223 -0.008 0.000 2.395 70 L HA 0.536 4.876 4.340 0.000 0.000 0.218 70 L C 1.403 178.261 176.870 -0.020 0.000 1.130 70 L CA 1.968 56.770 54.840 -0.063 0.000 0.826 70 L CB 0.098 42.188 42.059 0.051 0.000 0.941 70 L HN 0.590 nan 8.230 nan 0.000 0.451 71 S N -3.903 111.837 115.700 0.066 0.000 2.636 71 S HA 0.259 4.729 4.470 0.000 0.000 0.268 71 S C 0.061 174.708 174.600 0.078 0.000 1.159 71 S CA -0.333 57.927 58.200 0.101 0.000 0.815 71 S CB 0.729 64.054 63.200 0.209 0.000 1.130 71 S HN -0.024 nan 8.310 nan 0.000 0.471 72 C N 0.973 120.323 119.300 0.083 0.000 3.228 72 C HA 0.493 4.953 4.460 0.000 0.000 0.290 72 C C 0.254 175.295 174.990 0.085 0.000 1.301 72 C CA -0.215 58.845 59.018 0.071 0.000 1.703 72 C CB -0.903 26.872 27.740 0.059 0.000 2.141 72 C HN 0.664 nan 8.230 nan 0.000 0.656 73 Q N 0.449 120.315 119.800 0.110 0.000 2.331 73 Q HA 0.652 4.992 4.340 0.000 0.000 0.272 73 Q C -1.586 174.494 176.000 0.133 0.000 1.062 73 Q CA -0.436 55.439 55.803 0.121 0.000 0.806 73 Q CB 2.756 31.580 28.738 0.143 0.000 1.312 73 Q HN 0.093 nan 8.270 nan 0.000 0.431 74 L N 1.588 122.883 121.223 0.120 0.000 2.385 74 L HA 0.543 4.883 4.340 0.000 0.000 0.273 74 L C -1.347 175.601 176.870 0.129 0.000 0.990 74 L CA -0.121 54.787 54.840 0.113 0.000 0.821 74 L CB 1.977 44.083 42.059 0.079 0.000 1.279 74 L HN 0.744 nan 8.230 nan 0.000 0.412 75 E N 3.097 123.389 120.200 0.154 0.000 2.293 75 E HA 0.434 4.784 4.350 0.000 0.000 0.270 75 E C -1.344 175.337 176.600 0.136 0.000 0.879 75 E CA -0.552 55.958 56.400 0.182 0.000 0.756 75 E CB 1.729 31.612 29.700 0.306 0.000 1.208 75 E HN 0.733 nan 8.360 nan 0.000 0.428 76 E N 1.143 121.412 120.200 0.115 0.000 2.242 76 E HA 0.415 4.765 4.350 0.000 0.000 0.275 76 E C -1.202 175.454 176.600 0.093 0.000 1.002 76 E CA -0.634 55.808 56.400 0.070 0.000 0.841 76 E CB 1.981 31.710 29.700 0.049 0.000 1.109 76 E HN 0.258 nan 8.360 nan 0.000 0.394 77 S N 1.463 117.189 115.700 0.042 0.000 2.603 77 S HA 0.183 4.653 4.470 0.000 0.000 0.274 77 S C -0.172 174.436 174.600 0.014 0.000 1.168 77 S CA -0.653 57.580 58.200 0.055 0.000 0.963 77 S CB 0.699 63.919 63.200 0.033 0.000 1.078 77 S HN 0.623 nan 8.310 nan 0.000 0.477 78 N N 2.225 120.914 118.700 -0.017 0.000 2.573 78 N HA -0.071 4.669 4.740 0.000 0.000 0.187 78 N C 0.970 176.484 175.510 0.007 0.000 1.107 78 N CA 0.630 53.661 53.050 -0.032 0.000 0.918 78 N CB -0.126 38.326 38.487 -0.059 0.000 0.966 78 N HN 0.677 nan 8.380 nan 0.000 0.448 79 H N -0.288 118.855 119.070 0.121 0.000 2.457 79 H HA -0.002 4.554 4.556 0.000 0.000 0.294 79 H C 1.093 176.465 175.328 0.074 0.000 1.064 79 H CA 0.618 56.788 56.048 0.204 0.000 1.330 79 H CB 0.334 30.335 29.762 0.398 0.000 1.395 79 H HN 0.092 nan 8.280 nan 0.000 0.541 80 L N 0.259 121.490 121.223 0.012 0.000 2.591 80 L HA 0.204 4.544 4.340 0.000 0.000 0.228 80 L C 1.149 177.961 176.870 -0.097 0.000 1.133 80 L CA 0.099 54.808 54.840 -0.218 0.000 0.880 80 L CB -0.557 41.336 42.059 -0.276 0.000 1.033 80 L HN 0.147 nan 8.230 nan 0.000 0.450 81 A N -0.086 122.716 122.820 -0.031 0.000 2.346 81 A HA 0.356 4.676 4.320 0.000 0.000 0.252 81 A C -1.175 176.336 177.584 -0.121 0.000 1.089 81 A CA -0.739 51.262 52.037 -0.059 0.000 0.797 81 A CB -0.264 18.706 19.000 -0.051 0.000 1.047 81 A HN 0.106 nan 8.150 nan 0.000 0.494 82 P HA -0.172 nan 4.420 nan 0.000 0.217 82 P C 0.579 177.825 177.300 -0.090 0.000 1.148 82 P CA 1.857 64.821 63.100 -0.226 0.000 0.828 82 P CB -0.171 31.345 31.700 -0.307 0.000 0.783 83 N N -1.389 117.279 118.700 -0.053 0.000 2.346 83 N HA 0.128 4.868 4.740 0.000 0.000 0.225 83 N C 0.777 176.335 175.510 0.079 0.000 1.144 83 N CA -0.426 52.631 53.050 0.012 0.000 0.837 83 N CB 0.015 38.504 38.487 0.003 0.000 1.069 83 N HN -0.031 nan 8.380 nan 0.000 0.487 84 G N 0.678 109.545 108.800 0.111 0.000 2.588 84 G HA2 0.118 4.078 3.960 0.000 0.000 0.281 84 G HA3 0.118 4.078 3.960 0.000 0.000 0.281 84 G C -0.784 174.321 174.900 0.343 0.000 1.236 84 G CA -0.602 44.647 45.100 0.248 0.000 0.969 84 G HN 0.330 nan 8.290 nan 0.000 0.504 85 N N -0.260 118.697 118.700 0.428 0.000 2.454 85 N HA 0.090 4.830 4.740 0.000 0.000 0.291 85 N C 0.907 176.439 175.510 0.036 0.000 1.079 85 N CA -0.642 52.578 53.050 0.284 0.000 0.893 85 N CB 2.263 40.911 38.487 0.268 0.000 1.512 85 N HN 0.399 nan 8.380 nan 0.000 0.497 86 I N 2.957 123.202 120.570 -0.543 0.000 2.264 86 I HA -0.239 3.931 4.170 0.000 0.000 0.248 86 I C 0.917 176.597 176.117 -0.730 0.000 1.111 86 I CA 1.469 61.914 61.300 -1.424 0.000 1.382 86 I CB 0.069 36.828 38.000 -2.068 0.000 1.060 86 I HN 0.427 nan 8.210 nan 0.000 0.418 87 F N 1.021 120.835 119.950 -0.227 0.000 2.186 87 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 87 F C 2.339 178.066 175.800 -0.122 0.000 1.090 87 F CA 1.111 59.022 58.000 -0.147 0.000 1.307 87 F CB -1.104 37.845 39.000 -0.085 0.000 1.019 87 F HN 0.147 nan 8.300 nan 0.000 0.489 88 N N -0.846 117.950 118.700 0.161 0.000 2.142 88 N HA -0.206 4.534 4.740 0.000 0.000 0.186 88 N C 1.692 177.175 175.510 -0.044 0.000 1.023 88 N CA 1.117 54.316 53.050 0.247 0.000 0.852 88 N CB -0.906 37.877 38.487 0.493 0.000 0.998 88 N HN 0.423 nan 8.380 nan 0.000 0.424 89 W N 2.098 123.100 121.300 -0.498 0.000 2.355 89 W HA -0.021 4.639 4.660 -0.000 0.000 0.309 89 W C 1.909 178.295 176.519 -0.221 0.000 1.206 89 W CA 1.052 57.998 57.345 -0.666 0.000 1.284 89 W CB -0.521 28.660 29.460 -0.464 0.000 1.145 89 W HN -0.039 nan 8.180 nan 0.000 0.502 90 L N 0.203 121.260 121.223 -0.277 0.000 2.017 90 L HA -0.232 4.108 4.340 0.000 0.000 0.208 90 L C 2.225 178.878 176.870 -0.361 0.000 1.073 90 L CA 1.807 56.419 54.840 -0.380 0.000 0.745 90 L CB -0.915 41.033 42.059 -0.186 0.000 0.894 90 L HN -0.081 nan 8.230 nan 0.000 0.432 91 D N -1.203 118.974 120.400 -0.371 0.000 2.234 91 D HA -0.122 4.518 4.640 0.000 0.000 0.205 91 D C 1.638 177.581 176.300 -0.596 0.000 0.962 91 D CA 1.410 55.084 54.000 -0.544 0.000 0.855 91 D CB 0.123 40.458 40.800 -0.775 0.000 0.951 91 D HN 0.441 nan 8.370 nan 0.000 0.500 92 Y N -2.658 117.610 120.300 -0.053 0.000 2.481 92 Y HA 0.155 4.706 4.550 0.001 0.000 0.247 92 Y C 1.653 177.584 175.900 0.052 0.000 1.151 92 Y CA -0.771 57.346 58.100 0.028 0.000 1.238 92 Y CB 0.530 39.089 38.460 0.165 0.000 1.179 92 Y HN -0.045 nan 8.280 nan 0.000 0.524 93 W N -0.945 120.246 121.300 -0.182 0.000 3.875 93 W HA 0.122 4.782 4.660 -0.000 0.000 0.221 93 W C 1.571 177.848 176.519 -0.403 0.000 0.947 93 W CA 0.034 57.246 57.345 -0.223 0.000 2.039 93 W CB -0.405 28.907 29.460 -0.247 0.000 0.954 93 W HN -0.105 nan 8.180 nan 0.000 0.792 94 L N 2.189 123.142 121.223 -0.450 0.000 1.988 94 L HA -0.037 4.303 4.340 0.000 0.000 0.207 94 L C 2.493 179.107 176.870 -0.426 0.000 1.071 94 L CA 2.611 57.172 54.840 -0.466 0.000 0.744 94 L CB -1.271 40.431 42.059 -0.595 0.000 0.893 94 L HN 0.037 nan 8.230 nan 0.000 0.433 95 K N -0.573 119.621 120.400 -0.344 0.000 2.020 95 K HA -0.191 4.129 4.320 0.000 0.000 0.212 95 K C -0.344 176.081 176.600 -0.292 0.000 1.050 95 K CA 2.183 58.312 56.287 -0.263 0.000 0.929 95 K CB -1.200 31.169 32.500 -0.217 0.000 0.714 95 K HN 0.280 nan 8.250 nan 0.000 0.443 96 P HA -0.176 nan 4.420 nan 0.000 0.216 96 P C 0.653 177.692 177.300 -0.435 0.000 1.150 96 P CA 1.227 64.146 63.100 -0.302 0.000 0.837 96 P CB 0.054 31.602 31.700 -0.254 0.000 0.786 97 K N -1.055 118.935 120.400 -0.683 0.000 2.152 97 K HA -0.149 4.171 4.320 0.000 0.000 0.206 97 K C 0.659 176.775 176.600 -0.806 0.000 1.048 97 K CA 0.806 56.504 56.287 -0.982 0.000 0.933 97 K CB -1.378 30.100 32.500 -1.703 0.000 0.721 97 K HN 0.101 nan 8.250 nan 0.000 0.447 98 N N 0.301 118.681 118.700 -0.533 0.000 2.688 98 N HA -0.207 4.533 4.740 0.000 0.000 0.258 98 N C -1.103 174.274 175.510 -0.223 0.000 1.016 98 N CA 0.173 53.048 53.050 -0.293 0.000 0.747 98 N CB -1.444 36.917 38.487 -0.209 0.000 0.895 98 N HN -0.052 nan 8.380 nan 0.000 0.543 99 F N 0.733 120.638 119.950 -0.075 0.000 2.459 99 F HA 0.330 4.857 4.527 0.000 0.000 0.346 99 F C -0.767 175.030 175.800 -0.005 0.000 1.128 99 F CA -1.549 56.435 58.000 -0.025 0.000 1.268 99 F CB -0.152 38.855 39.000 0.012 0.000 1.161 99 F HN 0.172 nan 8.300 nan 0.000 0.583 100 P HA 0.016 nan 4.420 nan 0.000 0.272 100 P C 0.466 177.837 177.300 0.119 0.000 1.230 100 P CA -0.258 62.920 63.100 0.129 0.000 0.788 100 P CB 0.859 32.623 31.700 0.107 0.000 0.949 101 E N 1.301 121.548 120.200 0.078 0.000 2.209 101 E HA -0.174 4.176 4.350 0.000 0.000 0.196 101 E C 1.097 177.735 176.600 0.063 0.000 0.993 101 E CA 1.049 57.489 56.400 0.066 0.000 0.819 101 E CB -0.153 29.573 29.700 0.043 0.000 0.745 101 E HN 0.507 nan 8.360 nan 0.000 0.477 102 N N -0.094 118.642 118.700 0.060 0.000 2.276 102 N HA 0.056 4.796 4.740 0.000 0.000 0.212 102 N C -0.076 175.472 175.510 0.064 0.000 1.127 102 N CA 0.120 53.201 53.050 0.052 0.000 0.834 102 N CB 0.006 38.516 38.487 0.037 0.000 1.014 102 N HN -0.101 nan 8.380 nan 0.000 0.491 103 A N 0.555 123.417 122.820 0.069 0.000 2.445 103 A HA 0.270 4.590 4.320 0.000 0.000 0.242 103 A C -0.109 177.511 177.584 0.061 0.000 1.075 103 A CA -0.055 51.999 52.037 0.028 0.000 0.777 103 A CB 0.269 19.248 19.000 -0.034 0.000 1.013 103 A HN 0.457 nan 8.150 nan 0.000 0.493 104 Q N 1.126 120.976 119.800 0.083 0.000 2.320 104 Q HA 0.458 4.798 4.340 0.000 0.000 0.268 104 Q C -1.211 174.942 176.000 0.256 0.000 1.023 104 Q CA -0.397 55.572 55.803 0.278 0.000 0.744 104 Q CB 1.765 30.721 28.738 0.362 0.000 1.246 104 Q HN 0.630 nan 8.270 nan 0.000 0.462 105 I N 1.553 122.249 120.570 0.211 0.000 2.493 105 I HA 0.699 4.869 4.170 0.000 0.000 0.298 105 I C -0.149 175.980 176.117 0.019 0.000 0.998 105 I CA -0.827 60.525 61.300 0.087 0.000 1.137 105 I CB 1.588 39.626 38.000 0.064 0.000 1.310 105 I HN 0.564 nan 8.210 nan 0.000 0.445 106 A N 6.519 129.174 122.820 -0.275 0.000 2.331 106 A HA 0.840 5.161 4.320 0.000 0.000 0.320 106 A C -0.882 176.534 177.584 -0.280 0.000 1.138 106 A CA -0.385 51.316 52.037 -0.559 0.000 0.790 106 A CB 0.939 19.086 19.000 -1.421 0.000 1.206 106 A HN 0.486 nan 8.150 nan 0.000 0.470 107 I N 2.291 122.708 120.570 -0.254 0.000 2.418 107 I HA 0.361 4.531 4.170 0.000 0.000 0.287 107 I C -0.467 175.471 176.117 -0.299 0.000 1.008 107 I CA -0.294 60.844 61.300 -0.271 0.000 1.104 107 I CB 2.058 39.855 38.000 -0.337 0.000 1.264 107 I HN 0.320 nan 8.210 nan 0.000 0.438 108 V N 6.101 125.849 119.914 -0.275 0.000 2.370 108 V HA 0.904 5.024 4.120 0.000 0.000 0.279 108 V C 0.529 176.424 176.094 -0.332 0.000 1.029 108 V CA -0.093 62.046 62.300 -0.269 0.000 0.870 108 V CB 0.598 32.304 31.823 -0.195 0.000 0.984 108 V HN 0.943 nan 8.190 nan 0.000 0.451 109 G N 3.755 112.315 108.800 -0.399 0.000 2.933 109 G HA2 0.547 4.507 3.960 0.000 0.000 0.203 109 G HA3 0.547 4.507 3.960 0.000 0.000 0.203 109 G C -1.050 173.476 174.900 -0.623 0.000 1.170 109 G CA -0.458 44.336 45.100 -0.511 0.000 0.880 109 G HN 0.591 nan 8.290 nan 0.000 0.573 110 H N -0.200 118.731 119.070 -0.231 0.000 2.834 110 H HA 0.531 5.087 4.556 0.000 0.000 0.369 110 H C -0.871 174.318 175.328 -0.232 0.000 1.174 110 H CA -0.618 55.338 56.048 -0.155 0.000 1.165 110 H CB 2.398 32.105 29.762 -0.091 0.000 1.820 110 H HN 0.268 nan 8.280 nan 0.000 0.558 111 E N 1.980 122.155 120.200 -0.041 0.000 2.248 111 E HA 0.180 4.530 4.350 0.000 0.000 0.272 111 E C -1.652 174.915 176.600 -0.054 0.000 1.008 111 E CA -1.821 54.523 56.400 -0.093 0.000 0.856 111 E CB 1.450 31.089 29.700 -0.101 0.000 1.120 111 E HN 0.480 nan 8.360 nan 0.000 0.397 112 P HA 0.134 nan 4.420 nan 0.000 0.256 112 P C 0.667 177.901 177.300 -0.110 0.000 1.384 112 P CA 0.045 63.102 63.100 -0.071 0.000 0.879 112 P CB -0.015 31.666 31.700 -0.031 0.000 1.403 113 C N 0.186 119.375 119.300 -0.185 0.000 2.413 113 C HA -0.141 4.319 4.460 0.000 0.000 0.278 113 C C 2.813 177.473 174.990 -0.550 0.000 1.224 113 C CA 0.610 59.402 59.018 -0.377 0.000 1.732 113 C CB -1.586 25.833 27.740 -0.535 0.000 2.050 113 C HN 0.219 nan 8.230 nan 0.000 0.463 114 L N 1.963 122.884 121.223 -0.504 0.000 2.042 114 L HA -0.159 4.181 4.340 0.000 0.000 0.210 114 L C 2.804 179.545 176.870 -0.214 0.000 1.076 114 L CA 2.114 56.696 54.840 -0.430 0.000 0.749 114 L CB -0.907 40.924 42.059 -0.380 0.000 0.893 114 L HN 0.543 nan 8.230 nan 0.000 0.432 115 S N -0.513 115.089 115.700 -0.164 0.000 2.387 115 S HA -0.114 4.356 4.470 0.000 0.000 0.226 115 S C 1.785 176.361 174.600 -0.039 0.000 1.026 115 S CA 1.022 59.161 58.200 -0.101 0.000 0.972 115 S CB -0.439 62.712 63.200 -0.081 0.000 0.814 115 S HN 0.385 nan 8.310 nan 0.000 0.477 116 N N 0.811 119.512 118.700 0.002 0.000 2.188 116 N HA -0.020 4.720 4.740 0.000 0.000 0.184 116 N C 1.145 176.743 175.510 0.148 0.000 1.018 116 N CA 1.207 54.306 53.050 0.082 0.000 0.858 116 N CB -0.593 37.960 38.487 0.110 0.000 0.989 116 N HN 0.526 nan 8.380 nan 0.000 0.426 117 W N 1.823 123.024 121.300 -0.165 0.000 2.358 117 W HA -0.027 4.632 4.660 -0.000 0.000 0.303 117 W C 2.452 178.848 176.519 -0.205 0.000 1.208 117 W CA 0.895 58.116 57.345 -0.207 0.000 1.274 117 W CB -1.265 28.038 29.460 -0.262 0.000 1.138 117 W HN 0.018 nan 8.180 nan 0.000 0.515 118 T N 0.248 114.816 114.554 0.023 0.000 2.684 118 T HA -0.227 4.123 4.350 0.000 0.000 0.267 118 T C 1.480 176.031 174.700 -0.248 0.000 1.036 118 T CA 2.024 64.048 62.100 -0.128 0.000 1.148 118 T CB -0.338 68.426 68.868 -0.174 0.000 0.863 118 T HN 0.247 nan 8.240 nan 0.000 0.436 119 E N 0.419 120.481 120.200 -0.230 0.000 2.153 119 E HA -0.049 4.301 4.350 0.000 0.000 0.194 119 E C 2.169 178.672 176.600 -0.163 0.000 0.988 119 E CA 0.808 57.011 56.400 -0.330 0.000 0.811 119 E CB -0.263 29.428 29.700 -0.015 0.000 0.746 119 E HN 0.486 nan 8.360 nan 0.000 0.466 120 I N 0.913 121.440 120.570 -0.071 0.000 2.315 120 I HA -0.252 3.918 4.170 0.000 0.000 0.248 120 I C 2.218 178.291 176.117 -0.073 0.000 1.117 120 I CA 0.913 62.190 61.300 -0.039 0.000 1.404 120 I CB -0.101 37.825 38.000 -0.123 0.000 1.071 120 I HN 0.120 nan 8.210 nan 0.000 0.419 121 L N -0.010 121.137 121.223 -0.127 0.000 2.141 121 L HA -0.175 4.165 4.340 0.000 0.000 0.209 121 L C 2.376 179.163 176.870 -0.138 0.000 1.094 121 L CA 1.131 55.908 54.840 -0.105 0.000 0.763 121 L CB -0.395 41.612 42.059 -0.087 0.000 0.908 121 L HN 0.276 nan 8.230 nan 0.000 0.437 122 L N -1.900 119.143 121.223 -0.301 0.000 2.084 122 L HA -0.089 4.251 4.340 0.000 0.000 0.202 122 L C 2.068 178.778 176.870 -0.267 0.000 1.074 122 L CA 0.975 55.546 54.840 -0.449 0.000 0.757 122 L CB -0.393 41.061 42.059 -1.008 0.000 0.918 122 L HN 0.388 nan 8.230 nan 0.000 0.444 123 W N -0.931 120.387 121.300 0.029 0.000 2.975 123 W HA 0.410 5.070 4.660 0.000 0.000 0.316 123 W C 1.365 177.906 176.519 0.037 0.000 1.131 123 W CA 0.577 57.941 57.345 0.031 0.000 1.624 123 W CB -0.407 29.070 29.460 0.028 0.000 1.038 123 W HN 0.333 nan 8.180 nan 0.000 0.571 124 G N 1.164 110.082 108.800 0.197 0.000 2.176 124 G HA2 -0.256 3.704 3.960 0.000 0.000 0.232 124 G HA3 -0.256 3.704 3.960 0.000 0.000 0.232 124 G C -0.079 174.928 174.900 0.177 0.000 0.986 124 G CA 0.341 45.538 45.100 0.162 0.000 0.643 124 G HN 0.282 nan 8.290 nan 0.000 0.522 125 E N -0.557 119.765 120.200 0.203 0.000 2.380 125 E HA 0.616 4.966 4.350 0.000 0.000 0.281 125 E C 0.108 176.829 176.600 0.203 0.000 0.999 125 E CA -0.304 56.207 56.400 0.185 0.000 0.800 125 E CB 1.202 31.001 29.700 0.164 0.000 1.228 125 E HN 1.059 nan 8.360 nan 0.000 0.436 126 A N 2.601 125.516 122.820 0.157 0.000 2.445 126 A HA 0.283 4.603 4.320 0.000 0.000 0.242 126 A C 0.448 178.133 177.584 0.169 0.000 1.075 126 A CA 0.332 52.461 52.037 0.152 0.000 0.777 126 A CB 0.593 19.664 19.000 0.118 0.000 1.013 126 A HN 0.598 nan 8.150 nan 0.000 0.493 127 K N -0.319 120.194 120.400 0.188 0.000 2.589 127 K HA 0.131 4.451 4.320 0.000 0.000 0.218 127 K C -0.435 176.238 176.600 0.121 0.000 1.468 127 K CA 0.461 56.844 56.287 0.160 0.000 1.002 127 K CB 0.503 33.133 32.500 0.217 0.000 1.200 127 K HN 0.670 nan 8.250 nan 0.000 0.614 128 D N 0.706 121.176 120.400 0.117 0.000 2.699 128 D HA -0.138 4.502 4.640 0.000 0.000 0.239 128 D C -0.087 176.262 176.300 0.082 0.000 1.136 128 D CA 1.317 55.362 54.000 0.076 0.000 0.668 128 D CB -1.467 39.363 40.800 0.050 0.000 1.060 128 D HN 0.410 nan 8.370 nan 0.000 0.429 129 S N -1.733 114.046 115.700 0.132 0.000 2.539 129 S HA 0.295 4.765 4.470 0.000 0.000 0.221 129 S C 0.719 175.390 174.600 0.118 0.000 0.987 129 S CA -0.470 57.809 58.200 0.132 0.000 0.929 129 S CB 0.714 64.030 63.200 0.193 0.000 0.832 129 S HN 0.300 nan 8.310 nan 0.000 0.492 130 L N 1.791 123.063 121.223 0.083 0.000 2.334 130 L HA 0.645 4.985 4.340 0.000 0.000 0.276 130 L C -0.928 175.939 176.870 -0.004 0.000 1.014 130 L CA -1.099 53.762 54.840 0.035 0.000 0.815 130 L CB 2.064 44.122 42.059 -0.001 0.000 1.268 130 L HN -0.071 nan 8.230 nan 0.000 0.428 131 V N 4.189 124.093 119.914 -0.016 0.000 2.311 131 V HA 0.290 4.410 4.120 0.000 0.000 0.275 131 V C -0.380 175.669 176.094 -0.075 0.000 1.022 131 V CA -0.364 61.913 62.300 -0.039 0.000 0.830 131 V CB 1.571 33.379 31.823 -0.024 0.000 1.012 131 V HN 0.396 nan 8.190 nan 0.000 0.452 132 L N 7.184 128.346 121.223 -0.102 0.000 2.295 132 L HA 0.583 4.924 4.340 0.000 0.000 0.281 132 L C 0.095 176.868 176.870 -0.161 0.000 1.018 132 L CA -0.125 54.628 54.840 -0.146 0.000 0.841 132 L CB 0.868 42.827 42.059 -0.168 0.000 1.218 132 L HN 0.376 nan 8.230 nan 0.000 0.424 133 K N 3.505 123.804 120.400 -0.168 0.000 2.107 133 K HA 0.278 4.598 4.320 0.000 0.000 0.251 133 K C -0.231 176.240 176.600 -0.214 0.000 1.012 133 K CA -0.555 55.628 56.287 -0.173 0.000 0.920 133 K CB 0.653 33.054 32.500 -0.165 0.000 1.033 133 K HN 0.502 nan 8.250 nan 0.000 0.478 134 K N 0.588 120.857 120.400 -0.219 0.000 2.448 134 K HA 0.091 4.412 4.320 0.000 0.000 0.278 134 K C 0.457 176.933 176.600 -0.207 0.000 1.009 134 K CA 0.788 56.911 56.287 -0.274 0.000 0.995 134 K CB 0.227 32.590 32.500 -0.229 0.000 0.917 134 K HN 0.722 nan 8.250 nan 0.000 0.481 135 A N 1.344 124.035 122.820 -0.215 0.000 3.021 135 A HA -0.166 4.154 4.320 0.000 0.000 0.257 135 A C 0.735 178.215 177.584 -0.173 0.000 1.277 135 A CA 1.021 52.964 52.037 -0.156 0.000 1.012 135 A CB -2.283 16.654 19.000 -0.105 0.000 1.147 135 A HN 0.909 nan 8.150 nan 0.000 0.861 139 G N 6.454 114.966 108.800 -0.481 0.000 2.417 139 G HA2 0.814 4.774 3.960 0.000 0.000 0.320 139 G HA3 0.814 4.774 3.960 0.000 0.000 0.320 139 G C -1.179 173.050 174.900 -1.119 0.000 1.204 139 G CA -0.372 44.164 45.100 -0.940 0.000 0.923 139 G HN 0.383 nan 8.290 nan 0.000 0.466 140 L N 1.094 121.934 121.223 -0.638 0.000 2.354 140 L HA 0.623 4.963 4.340 0.000 0.000 0.264 140 L C -0.152 176.797 176.870 0.131 0.000 1.008 140 L CA -1.080 53.637 54.840 -0.205 0.000 0.819 140 L CB 2.940 44.912 42.059 -0.146 0.000 1.339 140 L HN 0.393 nan 8.230 nan 0.000 0.420 141 K N 2.003 122.531 120.400 0.213 0.000 2.358 141 K HA 0.579 4.899 4.320 0.000 0.000 0.260 141 K C -1.522 175.136 176.600 0.096 0.000 0.956 141 K CA -0.707 55.689 56.287 0.181 0.000 0.834 141 K CB 1.374 33.974 32.500 0.168 0.000 1.102 141 K HN 0.307 nan 8.250 nan 0.000 0.431 142 L N 5.432 126.706 121.223 0.084 0.000 2.343 142 L HA 0.456 4.796 4.340 0.000 0.000 0.275 142 L C -2.124 174.779 176.870 0.055 0.000 1.056 142 L CA -2.136 52.744 54.840 0.068 0.000 0.804 142 L CB 0.671 42.781 42.059 0.084 0.000 1.203 142 L HN 0.615 nan 8.230 nan 0.000 0.440 143 P HA 0.032 nan 4.420 nan 0.000 0.266 143 P C 0.419 177.738 177.300 0.033 0.000 1.195 143 P CA -0.099 63.022 63.100 0.034 0.000 0.768 143 P CB 0.569 32.286 31.700 0.028 0.000 0.838 144 E N 2.640 122.856 120.200 0.028 0.000 2.208 144 E HA -0.058 4.292 4.350 0.000 0.000 0.193 144 E C 0.063 176.674 176.600 0.018 0.000 0.988 144 E CA 0.746 57.162 56.400 0.026 0.000 0.828 144 E CB 0.098 29.811 29.700 0.022 0.000 0.763 144 E HN 0.397 nan 8.360 nan 0.000 0.478 145 I N -0.066 120.513 120.570 0.014 0.000 2.608 145 I HA 0.452 4.622 4.170 0.000 0.000 0.295 145 I C 0.410 176.531 176.117 0.005 0.000 1.049 145 I CA -0.360 60.944 61.300 0.007 0.000 1.063 145 I CB 2.083 40.086 38.000 0.005 0.000 1.248 145 I HN 0.262 nan 8.210 nan 0.000 0.424 146 G N 3.283 112.082 108.800 -0.002 0.000 2.725 146 G HA2 -0.199 3.761 3.960 0.000 0.000 0.220 146 G HA3 -0.199 3.761 3.960 0.000 0.000 0.220 146 G C -0.356 174.541 174.900 -0.004 0.000 1.357 146 G CA -0.167 44.931 45.100 -0.004 0.000 0.866 146 G HN 0.770 nan 8.290 nan 0.000 0.548 147 S N 0.826 116.524 115.700 -0.002 0.000 2.565 147 S HA 0.611 5.081 4.470 0.000 0.000 0.276 147 S C -0.264 174.344 174.600 0.013 0.000 1.326 147 S CA -0.300 57.900 58.200 0.001 0.000 1.045 147 S CB 1.379 64.584 63.200 0.008 0.000 0.918 147 S HN 0.631 nan 8.310 nan 0.000 0.505 148 P HA 0.084 nan 4.420 nan 0.000 0.245 148 P C 0.004 177.314 177.300 0.016 0.000 1.206 148 P CA 0.078 63.190 63.100 0.020 0.000 0.781 148 P CB -0.068 31.651 31.700 0.031 0.000 0.994 149 V N 1.531 121.461 119.914 0.027 0.000 2.493 149 V HA 0.224 4.344 4.120 0.000 0.000 0.292 149 V C 1.789 177.913 176.094 0.050 0.000 1.016 149 V CA 1.351 63.677 62.300 0.043 0.000 1.097 149 V CB -0.638 31.253 31.823 0.113 0.000 0.947 149 V HN 0.472 nan 8.190 nan 0.000 0.479 150 G N 5.034 113.859 108.800 0.043 0.000 2.212 150 G HA2 -0.329 3.631 3.960 0.000 0.000 0.267 150 G HA3 -0.329 3.631 3.960 0.000 0.000 0.267 150 G C 0.729 175.664 174.900 0.059 0.000 1.002 150 G CA 0.893 46.035 45.100 0.069 0.000 0.729 150 G HN 0.748 nan 8.290 nan 0.000 0.517 151 R N -0.812 119.707 120.500 0.033 0.000 2.538 151 R HA 0.257 4.597 4.340 0.000 0.000 0.372 151 R C 0.627 176.941 176.300 0.024 0.000 0.950 151 R CA 0.360 56.481 56.100 0.036 0.000 1.168 151 R CB 0.686 31.007 30.300 0.035 0.000 1.542 151 R HN 0.295 nan 8.270 nan 0.000 0.536 152 S N 0.339 116.039 115.700 0.000 0.000 2.707 152 S HA 0.397 4.867 4.470 0.000 0.000 0.276 152 S C -0.098 174.496 174.600 -0.009 0.000 1.179 152 S CA -0.562 57.637 58.200 -0.002 0.000 0.992 152 S CB 1.714 64.902 63.200 -0.020 0.000 1.030 152 S HN 0.079 nan 8.310 nan 0.000 0.554 156 W N 2.772 123.847 121.300 -0.374 0.000 3.707 156 W HA 0.721 5.382 4.660 0.000 0.000 0.294 156 W C -2.549 173.856 176.519 -0.190 0.000 1.248 156 W CA -1.972 55.256 57.345 -0.195 0.000 1.217 156 W CB 1.710 31.080 29.460 -0.151 0.000 1.306 156 W HN 0.204 nan 8.180 nan 0.000 0.532 157 L N 5.899 127.094 121.223 -0.048 0.000 2.639 157 L HA 0.661 5.002 4.340 0.000 0.000 0.264 157 L C -1.237 175.515 176.870 -0.197 0.000 0.948 157 L CA 0.062 54.770 54.840 -0.219 0.000 0.912 157 L CB 2.000 44.007 42.059 -0.088 0.000 1.294 157 L HN 0.446 nan 8.230 nan 0.000 0.412 158 T N 4.941 119.283 114.554 -0.354 0.000 2.932 158 T HA 0.676 5.026 4.350 0.000 0.000 0.318 158 T C -2.996 171.591 174.700 -0.189 0.000 1.265 158 T CA -0.954 61.045 62.100 -0.168 0.000 1.036 158 T CB 2.114 70.925 68.868 -0.095 0.000 1.209 158 T HN 0.464 nan 8.240 nan 0.000 0.484 159 P HA 0.450 nan 4.420 nan 0.000 0.280 159 P C -2.378 174.814 177.300 -0.180 0.000 1.272 159 P CA -1.614 61.362 63.100 -0.207 0.000 0.819 159 P CB 0.816 32.336 31.700 -0.300 0.000 1.122 160 P HA -0.147 nan 4.420 nan 0.000 0.216 160 P C 1.577 178.830 177.300 -0.079 0.000 1.150 160 P CA 1.684 64.722 63.100 -0.102 0.000 0.837 160 P CB -0.194 31.447 31.700 -0.097 0.000 0.786 161 R N -1.495 118.901 120.500 -0.174 0.000 2.127 161 R HA -0.150 4.190 4.340 0.000 0.000 0.238 161 R C 1.169 177.485 176.300 0.026 0.000 1.134 161 R CA 1.543 57.557 56.100 -0.143 0.000 0.975 161 R CB -1.378 28.755 30.300 -0.279 0.000 0.865 161 R HN 0.193 nan 8.270 nan 0.000 0.447 162 Y N 0.235 120.553 120.300 0.030 0.000 2.466 162 Y HA 0.264 4.814 4.550 0.000 0.000 0.272 162 Y C 1.616 177.574 175.900 0.097 0.000 1.169 162 Y CA -0.746 57.389 58.100 0.059 0.000 1.285 162 Y CB 0.104 38.603 38.460 0.064 0.000 1.078 162 Y HN 0.053 nan 8.280 nan 0.000 0.523 163 L N -1.161 120.189 121.223 0.212 0.000 2.515 163 L HA 0.209 4.549 4.340 0.000 0.000 0.223 163 L C 0.338 177.306 176.870 0.163 0.000 1.079 163 L CA 0.376 55.339 54.840 0.206 0.000 0.857 163 L CB 0.420 42.571 42.059 0.155 0.000 1.050 163 L HN 0.013 nan 8.230 nan 0.000 0.476 164 L N 0.000 121.298 121.223 0.125 0.000 2.949 164 L HA 0.000 4.340 4.340 0.000 0.000 0.249 164 L CA 0.000 54.900 54.840 0.099 0.000 0.813 164 L CB 0.000 42.095 42.059 0.060 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502