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 1vou_1_Q DATA FIRST_RESID 2 DATA SEQUENCE QTHIKINRGE LLRGIEQDHT RQLPDFRPGD TVRVDTKVRE GNRTRSQAFE DATA SEQUENCE GVVIAINGSG SRKSFTVRKI SFGEGVERVF PFASPLVNQV TIVERGKVRR DATA SEQUENCE AKLYYLRELR GKAARIKSDR SRVMK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.022 176.000 0.037 0.000 1.003 2 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 2 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 3 T N 1.630 116.221 114.554 0.061 0.000 3.824 3 T HA 0.175 4.525 4.350 -0.000 0.000 0.232 3 T C -1.386 173.387 174.700 0.121 0.000 0.927 3 T CA -0.501 61.637 62.100 0.064 0.000 1.620 3 T CB 0.029 68.922 68.868 0.041 0.000 0.762 3 T HN 0.567 nan 8.240 nan 0.000 0.619 4 H N 1.904 120.973 119.070 -0.001 0.000 3.184 4 H HA 0.429 4.985 4.556 -0.000 0.000 0.317 4 H C -1.327 174.001 175.328 -0.001 0.000 1.065 4 H CA -0.593 55.455 56.048 -0.001 0.000 1.462 4 H CB 0.682 30.443 29.762 -0.002 0.000 2.037 4 H HN 0.331 nan 8.280 nan 0.000 0.431 5 I N 3.070 123.544 120.570 -0.160 0.000 2.926 5 I HA 0.381 4.551 4.170 -0.000 0.000 0.288 5 I C 0.170 176.203 176.117 -0.141 0.000 0.901 5 I CA -0.294 60.971 61.300 -0.058 0.000 2.327 5 I CB 0.124 38.116 38.000 -0.012 0.000 1.697 5 I HN 0.376 nan 8.210 nan 0.000 0.450 6 K N 0.937 121.265 120.400 -0.120 0.000 3.529 6 K HA 0.578 4.898 4.320 -0.000 0.000 0.163 6 K C -1.753 174.801 176.600 -0.076 0.000 1.066 6 K CA -0.006 56.221 56.287 -0.100 0.000 0.748 6 K CB 0.873 33.342 32.500 -0.052 0.000 0.839 6 K HN 0.399 nan 8.250 nan 0.000 0.503 7 I N 1.068 121.584 120.570 -0.090 0.000 2.692 7 I HA 0.188 4.358 4.170 -0.000 0.000 0.293 7 I C -1.036 175.045 176.117 -0.061 0.000 1.200 7 I CA -1.086 60.178 61.300 -0.059 0.000 1.036 7 I CB 2.138 40.113 38.000 -0.042 0.000 1.258 7 I HN 0.148 nan 8.210 nan 0.000 0.421 8 N N 5.499 124.173 118.700 -0.042 0.000 2.678 8 N HA 0.292 5.032 4.740 -0.000 0.000 0.231 8 N C -1.021 174.475 175.510 -0.022 0.000 1.038 8 N CA -0.428 52.601 53.050 -0.035 0.000 0.932 8 N CB 0.515 38.985 38.487 -0.028 0.000 1.176 8 N HN 0.442 nan 8.380 nan 0.000 0.511 9 R N 2.298 122.785 120.500 -0.021 0.000 2.247 9 R HA 0.480 4.820 4.340 -0.000 0.000 0.329 9 R C 0.151 176.447 176.300 -0.006 0.000 1.014 9 R CA -0.501 55.593 56.100 -0.011 0.000 0.907 9 R CB 1.209 31.503 30.300 -0.010 0.000 1.146 9 R HN 0.623 nan 8.270 nan 0.000 0.499 10 G N 2.286 111.085 108.800 -0.003 0.000 5.253 10 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.238 10 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.238 10 G C 0.280 175.183 174.900 0.005 0.000 0.867 10 G CA -0.478 44.623 45.100 0.001 0.000 0.717 10 G HN 0.646 nan 8.290 nan 0.000 0.405 11 E N -0.323 119.881 120.200 0.006 0.000 2.499 11 E HA 0.404 4.754 4.350 -0.000 0.000 0.199 11 E C 1.001 177.612 176.600 0.019 0.000 1.016 11 E CA -0.236 56.170 56.400 0.010 0.000 0.933 11 E CB 0.334 30.038 29.700 0.006 0.000 1.050 11 E HN 0.251 nan 8.360 nan 0.000 0.462 12 L N -0.098 121.137 121.223 0.019 0.000 2.600 12 L HA 0.193 4.533 4.340 -0.000 0.000 0.213 12 L C 1.647 178.531 176.870 0.023 0.000 1.045 12 L CA 0.243 55.099 54.840 0.027 0.000 0.863 12 L CB -0.131 41.939 42.059 0.019 0.000 1.189 12 L HN 0.294 nan 8.230 nan 0.000 0.484 13 L N 0.315 121.545 121.223 0.013 0.000 2.478 13 L HA 0.099 4.439 4.340 -0.000 0.000 0.223 13 L C 0.470 177.347 176.870 0.011 0.000 1.140 13 L CA 1.024 55.868 54.840 0.007 0.000 0.842 13 L CB -0.107 41.953 42.059 0.003 0.000 0.953 13 L HN 0.353 nan 8.230 nan 0.000 0.452 14 R N -1.045 119.465 120.500 0.017 0.000 3.107 14 R HA 0.369 4.709 4.340 -0.000 0.000 0.224 14 R C -0.188 176.124 176.300 0.020 0.000 1.734 14 R CA 0.532 56.644 56.100 0.019 0.000 1.303 14 R CB 0.104 30.411 30.300 0.013 0.000 1.570 14 R HN 0.222 nan 8.270 nan 0.000 0.606 15 G N 2.588 111.407 108.800 0.030 0.000 4.432 15 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.158 15 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.158 15 G C 0.531 175.459 174.900 0.045 0.000 1.637 15 G CA 0.058 45.173 45.100 0.026 0.000 0.900 15 G HN 0.164 nan 8.290 nan 0.000 0.292 16 I N 2.407 123.016 120.570 0.065 0.000 2.493 16 I HA 0.020 4.190 4.170 -0.000 0.000 0.254 16 I C 2.436 178.675 176.117 0.202 0.000 1.160 16 I CA 1.952 63.328 61.300 0.127 0.000 1.445 16 I CB -0.500 37.569 38.000 0.116 0.000 1.086 16 I HN 0.462 nan 8.210 nan 0.000 0.433 17 E N 1.667 121.934 120.200 0.111 0.000 2.038 17 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 17 E C 2.113 178.793 176.600 0.132 0.000 1.000 17 E CA 1.662 58.116 56.400 0.091 0.000 0.803 17 E CB -0.279 29.448 29.700 0.046 0.000 0.750 17 E HN 0.485 nan 8.360 nan 0.000 0.448 18 Q N -0.468 119.390 119.800 0.097 0.000 2.320 18 Q HA -0.022 4.318 4.340 -0.000 0.000 0.201 18 Q C 0.894 176.925 176.000 0.052 0.000 0.910 18 Q CA 0.212 56.061 55.803 0.076 0.000 0.946 18 Q CB 0.127 28.889 28.738 0.039 0.000 1.062 18 Q HN 0.315 nan 8.270 nan 0.000 0.503 19 D N -0.068 120.370 120.400 0.063 0.000 2.312 19 D HA -0.105 4.535 4.640 -0.000 0.000 0.211 19 D C -0.598 175.489 176.300 -0.355 0.000 0.964 19 D CA 0.785 54.695 54.000 -0.149 0.000 0.877 19 D CB 0.292 40.971 40.800 -0.202 0.000 0.924 19 D HN 0.349 nan 8.370 nan 0.000 0.515 20 H N -1.309 117.767 119.070 0.010 0.000 2.906 20 H HA 0.378 4.934 4.556 -0.000 0.000 0.324 20 H C 0.481 175.820 175.328 0.018 0.000 0.973 20 H CA -0.537 55.519 56.048 0.013 0.000 1.321 20 H CB 1.819 31.589 29.762 0.013 0.000 1.535 20 H HN -0.121 nan 8.280 nan 0.000 0.518 21 T N -1.191 113.428 114.554 0.107 0.000 3.295 21 T HA 0.190 4.540 4.350 -0.000 0.000 0.084 21 T C -0.548 174.182 174.700 0.050 0.000 0.607 21 T CA -0.950 61.196 62.100 0.076 0.000 0.578 21 T CB 0.385 69.286 68.868 0.055 0.000 1.219 21 T HN 0.365 nan 8.240 nan 0.000 0.222 22 R N 3.143 123.659 120.500 0.026 0.000 3.055 22 R HA -0.082 4.258 4.340 -0.000 0.000 0.265 22 R C -0.820 175.488 176.300 0.014 0.000 0.947 22 R CA 1.034 57.142 56.100 0.014 0.000 0.652 22 R CB -2.512 27.797 30.300 0.015 0.000 1.367 22 R HN 1.010 nan 8.270 nan 0.000 0.441 23 Q N -0.520 119.282 119.800 0.004 0.000 2.617 23 Q HA 0.297 4.637 4.340 -0.000 0.000 0.270 23 Q C -1.184 174.801 176.000 -0.025 0.000 0.967 23 Q CA -1.014 54.788 55.803 -0.002 0.000 0.887 23 Q CB 1.430 30.175 28.738 0.011 0.000 1.516 23 Q HN 0.086 nan 8.270 nan 0.000 0.395 24 L N 2.857 124.063 121.223 -0.029 0.000 2.732 24 L HA 0.296 4.636 4.340 -0.000 0.000 0.246 24 L C -1.850 174.998 176.870 -0.038 0.000 1.407 24 L CA -0.992 53.818 54.840 -0.051 0.000 0.861 24 L CB -0.342 41.692 42.059 -0.040 0.000 1.161 24 L HN 0.556 nan 8.230 nan 0.000 0.510 25 P HA -0.295 nan 4.420 nan 0.000 0.255 25 P C 0.443 177.747 177.300 0.007 0.000 0.776 25 P CA 2.075 65.162 63.100 -0.021 0.000 1.093 25 P CB 0.375 32.046 31.700 -0.047 0.000 0.807 26 D N -6.479 113.944 120.400 0.040 0.000 2.167 26 D HA -0.046 4.594 4.640 -0.000 0.000 0.191 26 D C -0.098 176.274 176.300 0.120 0.000 1.452 26 D CA 0.237 54.263 54.000 0.042 0.000 1.235 26 D CB -0.562 40.244 40.800 0.010 0.000 2.541 26 D HN 0.079 nan 8.370 nan 0.000 0.275 27 F N 0.936 120.817 119.950 -0.116 0.000 3.040 27 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 27 F C -0.476 175.257 175.800 -0.111 0.000 0.948 27 F CA 0.875 58.794 58.000 -0.133 0.000 1.022 27 F CB -0.628 38.295 39.000 -0.129 0.000 1.023 27 F HN 0.112 nan 8.300 nan 0.000 0.742 28 R N 2.352 122.755 120.500 -0.162 0.000 2.360 28 R HA 0.538 4.878 4.340 -0.000 0.000 0.318 28 R C -2.046 174.113 176.300 -0.234 0.000 0.950 28 R CA -1.535 54.461 56.100 -0.174 0.000 0.837 28 R CB 1.032 31.280 30.300 -0.087 0.000 1.165 28 R HN -0.039 nan 8.270 nan 0.000 0.458 29 P HA 0.127 nan 4.420 nan 0.000 0.255 29 P C 0.194 177.396 177.300 -0.163 0.000 1.248 29 P CA -0.042 62.901 63.100 -0.261 0.000 0.807 29 P CB 0.374 31.882 31.700 -0.319 0.000 1.150 30 G N 1.654 110.375 108.800 -0.132 0.000 2.148 30 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.275 30 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.275 30 G C -0.507 174.350 174.900 -0.071 0.000 0.979 30 G CA 0.052 45.099 45.100 -0.089 0.000 1.154 30 G HN 0.173 nan 8.290 nan 0.000 0.377 31 D N 1.394 121.757 120.400 -0.062 0.000 2.382 31 D HA 0.348 4.988 4.640 -0.000 0.000 0.240 31 D C 1.038 177.321 176.300 -0.028 0.000 1.146 31 D CA 0.870 54.843 54.000 -0.045 0.000 0.897 31 D CB 0.328 41.104 40.800 -0.039 0.000 1.197 31 D HN 0.456 nan 8.370 nan 0.000 0.432 32 T N -0.453 114.090 114.554 -0.018 0.000 3.102 32 T HA -0.085 4.265 4.350 -0.000 0.000 0.447 32 T C -0.454 174.244 174.700 -0.003 0.000 0.772 32 T CA -0.113 61.985 62.100 -0.003 0.000 2.328 32 T CB -1.234 67.634 68.868 0.001 0.000 1.672 32 T HN 0.188 nan 8.240 nan 0.000 0.625 33 V N 2.533 122.446 119.914 -0.001 0.000 2.581 33 V HA 0.386 4.506 4.120 -0.000 0.000 0.303 33 V C 1.437 177.537 176.094 0.010 0.000 1.041 33 V CA -0.975 61.324 62.300 -0.002 0.000 0.907 33 V CB 1.975 33.791 31.823 -0.012 0.000 0.994 33 V HN 0.628 nan 8.190 nan 0.000 0.442 34 R N 1.710 122.213 120.500 0.006 0.000 2.339 34 R HA 0.267 4.607 4.340 -0.000 0.000 0.199 34 R C -0.129 176.177 176.300 0.010 0.000 1.018 34 R CA 0.446 56.552 56.100 0.010 0.000 1.036 34 R CB 0.252 30.554 30.300 0.003 0.000 0.899 34 R HN 0.449 nan 8.270 nan 0.000 0.473 35 V N -0.649 119.270 119.914 0.008 0.000 2.946 35 V HA 0.176 4.296 4.120 -0.000 0.000 0.258 35 V C -1.962 174.131 176.094 -0.001 0.000 1.726 35 V CA -0.833 61.470 62.300 0.005 0.000 0.940 35 V CB 2.335 34.153 31.823 -0.009 0.000 1.309 35 V HN 0.055 nan 8.190 nan 0.000 0.458 36 D N 1.467 121.868 120.400 0.003 0.000 3.057 36 D HA 0.514 5.154 4.640 -0.000 0.000 0.328 36 D C -0.248 176.048 176.300 -0.007 0.000 1.317 36 D CA 0.628 54.624 54.000 -0.006 0.000 0.973 36 D CB 2.137 42.932 40.800 -0.008 0.000 1.424 36 D HN 0.817 nan 8.370 nan 0.000 0.569 37 T N -0.544 114.004 114.554 -0.011 0.000 2.734 37 T HA 0.429 4.779 4.350 -0.000 0.000 0.314 37 T C -0.853 173.848 174.700 0.003 0.000 1.057 37 T CA 0.304 62.400 62.100 -0.008 0.000 1.047 37 T CB -0.059 68.802 68.868 -0.012 0.000 0.991 37 T HN 0.408 nan 8.240 nan 0.000 0.540 38 K N 1.695 122.103 120.400 0.012 0.000 2.592 38 K HA 0.418 4.738 4.320 -0.000 0.000 0.265 38 K C -1.088 175.527 176.600 0.026 0.000 1.006 38 K CA -0.982 55.325 56.287 0.033 0.000 0.907 38 K CB 0.589 33.152 32.500 0.104 0.000 1.309 38 K HN 0.350 nan 8.250 nan 0.000 0.452 39 V N 2.911 122.797 119.914 -0.047 0.000 3.083 39 V HA -0.100 4.020 4.120 -0.000 0.000 0.303 39 V C 1.376 177.479 176.094 0.015 0.000 1.151 39 V CA 0.097 62.355 62.300 -0.069 0.000 1.275 39 V CB 0.083 31.808 31.823 -0.164 0.000 0.950 39 V HN 0.772 nan 8.190 nan 0.000 0.506 40 R N 1.261 121.779 120.500 0.030 0.000 2.313 40 R HA 0.095 4.435 4.340 -0.000 0.000 0.199 40 R C 0.560 176.868 176.300 0.013 0.000 0.958 40 R CA -0.010 56.114 56.100 0.040 0.000 1.047 40 R CB -0.566 29.766 30.300 0.055 0.000 0.955 40 R HN 0.902 nan 8.270 nan 0.000 0.481 41 E N -1.585 118.621 120.200 0.010 0.000 7.835 41 E HA -0.235 4.115 4.350 -0.000 0.000 0.160 41 E C 0.592 177.199 176.600 0.011 0.000 1.465 41 E CA 1.254 57.655 56.400 0.002 0.000 2.539 41 E CB -1.252 28.432 29.700 -0.027 0.000 1.573 41 E HN 0.337 nan 8.360 nan 0.000 0.447 42 G N -0.300 108.502 108.800 0.004 0.000 3.226 42 G HA2 0.278 4.238 3.960 -0.000 0.000 0.175 42 G HA3 0.278 4.238 3.960 -0.000 0.000 0.175 42 G C 0.504 175.401 174.900 -0.005 0.000 1.509 42 G CA 1.240 46.345 45.100 0.008 0.000 1.046 42 G HN 0.731 nan 8.290 nan 0.000 0.768 43 N N -0.772 117.926 118.700 -0.003 0.000 3.594 43 N HA -0.287 4.453 4.740 -0.000 0.000 0.203 43 N C 1.335 176.839 175.510 -0.009 0.000 0.298 43 N CA 1.721 54.765 53.050 -0.009 0.000 2.288 43 N CB -0.852 37.624 38.487 -0.018 0.000 1.381 43 N HN 0.448 nan 8.380 nan 0.000 0.377 44 R N 0.071 120.563 120.500 -0.014 0.000 2.900 44 R HA 0.113 4.453 4.340 -0.000 0.000 0.198 44 R C 2.104 178.400 176.300 -0.007 0.000 1.053 44 R CA 1.275 57.368 56.100 -0.012 0.000 1.132 44 R CB -0.198 30.092 30.300 -0.017 0.000 1.041 44 R HN 0.606 nan 8.270 nan 0.000 0.499 45 T N -1.175 113.375 114.554 -0.007 0.000 2.595 45 T HA -0.216 4.134 4.350 -0.000 0.000 0.264 45 T C 1.466 176.165 174.700 -0.002 0.000 1.058 45 T CA 1.724 63.822 62.100 -0.003 0.000 1.166 45 T CB -0.311 68.555 68.868 -0.003 0.000 0.863 45 T HN 0.687 nan 8.240 nan 0.000 0.415 46 R N -0.248 120.248 120.500 -0.007 0.000 3.953 46 R HA 0.550 4.890 4.340 -0.000 0.000 0.120 46 R C 1.240 177.527 176.300 -0.023 0.000 1.633 46 R CA 0.175 56.270 56.100 -0.008 0.000 1.197 46 R CB -0.431 29.867 30.300 -0.003 0.000 1.240 46 R HN 0.221 nan 8.270 nan 0.000 0.431 47 S N 1.461 117.142 115.700 -0.032 0.000 3.614 47 S HA -0.183 4.287 4.470 -0.000 0.000 0.360 47 S C -0.343 174.208 174.600 -0.083 0.000 1.023 47 S CA 0.648 58.814 58.200 -0.057 0.000 1.114 47 S CB -1.405 61.761 63.200 -0.056 0.000 0.907 47 S HN 0.479 nan 8.310 nan 0.000 0.470 48 Q N 1.214 120.977 119.800 -0.062 0.000 2.504 48 Q HA 0.232 4.572 4.340 -0.000 0.000 0.263 48 Q C 0.789 176.701 176.000 -0.147 0.000 1.343 48 Q CA 0.671 56.439 55.803 -0.059 0.000 0.924 48 Q CB -0.334 28.399 28.738 -0.007 0.000 1.551 48 Q HN 0.685 nan 8.270 nan 0.000 0.520 49 A N 2.032 124.726 122.820 -0.211 0.000 2.296 49 A HA 0.503 4.823 4.320 -0.000 0.000 0.264 49 A C -0.218 177.188 177.584 -0.297 0.000 1.097 49 A CA -0.498 51.281 52.037 -0.430 0.000 0.811 49 A CB 0.260 19.072 19.000 -0.313 0.000 1.072 49 A HN 0.611 nan 8.150 nan 0.000 0.495 50 F N -0.776 119.177 119.950 0.004 0.000 2.531 50 F HA 0.640 5.167 4.527 -0.000 0.000 0.333 50 F C -0.109 175.695 175.800 0.007 0.000 1.292 50 F CA -0.920 57.082 58.000 0.003 0.000 1.184 50 F CB 0.661 39.663 39.000 0.003 0.000 1.426 50 F HN 0.394 nan 8.300 nan 0.000 0.559 51 E N 1.306 121.601 120.200 0.159 0.000 3.844 51 E HA 0.229 4.579 4.350 -0.000 0.000 0.260 51 E C 0.850 177.506 176.600 0.093 0.000 1.163 51 E CA 0.054 56.532 56.400 0.129 0.000 1.261 51 E CB 0.819 30.577 29.700 0.097 0.000 1.261 51 E HN 0.675 nan 8.360 nan 0.000 0.399 52 G N 0.069 108.924 108.800 0.092 0.000 2.699 52 G HA2 0.050 4.010 3.960 -0.000 0.000 0.214 52 G HA3 0.050 4.010 3.960 -0.000 0.000 0.214 52 G C 0.287 175.294 174.900 0.178 0.000 1.350 52 G CA 0.638 45.795 45.100 0.094 0.000 0.873 52 G HN 0.141 nan 8.290 nan 0.000 0.570 53 V N -0.247 119.785 119.914 0.196 0.000 2.733 53 V HA 0.328 4.448 4.120 -0.000 0.000 0.306 53 V C -0.504 175.752 176.094 0.269 0.000 1.084 53 V CA -0.692 61.803 62.300 0.326 0.000 0.905 53 V CB 2.343 34.353 31.823 0.312 0.000 1.010 53 V HN 0.196 nan 8.190 nan 0.000 0.424 54 V N 6.614 126.846 119.914 0.530 0.000 2.229 54 V HA 0.177 4.297 4.120 -0.000 0.000 0.245 54 V C 0.633 176.885 176.094 0.263 0.000 1.243 54 V CA -0.196 62.328 62.300 0.373 0.000 1.176 54 V CB -0.351 31.670 31.823 0.330 0.000 1.323 54 V HN 0.646 nan 8.190 nan 0.000 0.499 55 I N 1.842 122.438 120.570 0.043 0.000 3.138 55 I HA 0.448 4.618 4.170 -0.000 0.000 0.288 55 I C 1.096 177.196 176.117 -0.028 0.000 1.148 55 I CA 0.111 61.364 61.300 -0.078 0.000 1.315 55 I CB 0.689 38.623 38.000 -0.109 0.000 1.426 55 I HN 0.389 nan 8.210 nan 0.000 0.615 56 A N 3.550 126.334 122.820 -0.061 0.000 2.252 56 A HA 0.480 4.800 4.320 -0.000 0.000 0.213 56 A C 0.810 178.362 177.584 -0.053 0.000 1.188 56 A CA -0.192 51.824 52.037 -0.036 0.000 0.863 56 A CB -0.403 18.576 19.000 -0.034 0.000 0.893 56 A HN 0.774 nan 8.150 nan 0.000 0.495 57 I N -0.563 119.962 120.570 -0.074 0.000 8.455 57 I HA -0.243 3.927 4.170 -0.000 0.000 0.126 57 I C -0.608 175.449 176.117 -0.100 0.000 1.855 57 I CA 0.492 61.740 61.300 -0.086 0.000 2.041 57 I CB -1.387 36.566 38.000 -0.077 0.000 3.831 57 I HN 0.628 nan 8.210 nan 0.000 0.170 58 N N 3.234 121.864 118.700 -0.116 0.000 3.217 58 N HA 0.600 5.340 4.740 -0.000 0.000 0.236 58 N C -0.528 174.897 175.510 -0.141 0.000 1.136 58 N CA -0.034 52.937 53.050 -0.131 0.000 0.997 58 N CB 1.912 40.346 38.487 -0.089 0.000 1.658 58 N HN 1.310 nan 8.380 nan 0.000 0.527 59 G N 0.658 109.325 108.800 -0.222 0.000 2.371 59 G HA2 0.146 4.106 3.960 -0.000 0.000 0.663 59 G HA3 0.146 4.106 3.960 -0.000 0.000 0.663 59 G C -0.955 173.661 174.900 -0.473 0.000 1.311 59 G CA 0.124 45.071 45.100 -0.255 0.000 0.985 59 G HN 0.654 nan 8.290 nan 0.000 0.566 60 S N -1.645 113.762 115.700 -0.489 0.000 4.659 60 S HA 0.895 5.365 4.470 -0.000 0.000 0.164 60 S C 0.839 175.536 174.600 0.162 0.000 1.222 60 S CA 1.259 59.215 58.200 -0.406 0.000 1.108 60 S CB 0.611 63.306 63.200 -0.841 0.000 2.063 60 S HN 2.799 nan 8.310 nan 0.000 0.747 61 G N 0.889 109.950 108.800 0.436 0.000 2.280 61 G HA2 0.290 4.250 3.960 -0.000 0.000 0.277 61 G HA3 0.290 4.250 3.960 -0.000 0.000 0.277 61 G C -1.606 173.628 174.900 0.558 0.000 1.288 61 G CA -0.075 45.437 45.100 0.686 0.000 1.075 61 G HN 1.084 nan 8.290 nan 0.000 0.480 62 S N 0.564 116.328 115.700 0.106 0.000 2.614 62 S HA 0.741 5.211 4.470 -0.000 0.000 0.259 62 S C 0.099 174.376 174.600 -0.538 0.000 1.118 62 S CA -0.346 57.831 58.200 -0.039 0.000 1.065 62 S CB 1.828 65.046 63.200 0.030 0.000 1.121 62 S HN 1.097 nan 8.310 nan 0.000 0.458 63 R N 0.938 121.131 120.500 -0.512 0.000 3.619 63 R HA -0.134 4.206 4.340 -0.000 0.000 0.573 63 R C -0.577 175.162 176.300 -0.935 0.000 0.241 63 R CA 0.374 56.196 56.100 -0.464 0.000 1.771 63 R CB -0.467 29.716 30.300 -0.194 0.000 0.954 63 R HN 0.671 nan 8.270 nan 0.000 0.588 64 K N 1.405 121.604 120.400 -0.335 0.000 1.826 64 K HA -0.030 4.290 4.320 -0.000 0.000 0.214 64 K C 0.362 176.800 176.600 -0.271 0.000 1.139 64 K CA 1.325 57.493 56.287 -0.199 0.000 1.311 64 K CB -0.248 32.210 32.500 -0.070 0.000 1.014 64 K HN 0.502 nan 8.250 nan 0.000 0.272 65 S N 0.333 115.797 115.700 -0.395 0.000 6.372 65 S HA 0.144 4.614 4.470 -0.000 0.000 0.097 65 S C -0.907 173.631 174.600 -0.103 0.000 1.206 65 S CA -0.653 57.399 58.200 -0.246 0.000 1.380 65 S CB -0.230 62.814 63.200 -0.259 0.000 1.932 65 S HN 0.381 nan 8.310 nan 0.000 0.560 66 F N 3.527 123.494 119.950 0.027 0.000 2.081 66 F HA -0.151 4.376 4.527 -0.000 0.000 0.239 66 F C 0.846 176.668 175.800 0.036 0.000 1.035 66 F CA 0.575 58.605 58.000 0.051 0.000 0.902 66 F CB -1.853 37.176 39.000 0.049 0.000 1.221 66 F HN 0.310 nan 8.300 nan 0.000 0.763 67 T N 0.845 115.529 114.554 0.216 0.000 3.859 67 T HA 0.387 4.737 4.350 -0.000 0.000 0.251 67 T C 1.346 176.135 174.700 0.149 0.000 1.079 67 T CA -0.250 61.937 62.100 0.146 0.000 1.151 67 T CB 0.082 69.036 68.868 0.143 0.000 1.173 67 T HN 0.376 nan 8.240 nan 0.000 0.885 68 V N 2.001 121.992 119.914 0.130 0.000 2.220 68 V HA -0.112 4.008 4.120 -0.000 0.000 0.242 68 V C 1.899 177.990 176.094 -0.004 0.000 1.041 68 V CA 1.199 63.547 62.300 0.080 0.000 0.990 68 V CB -0.643 31.253 31.823 0.122 0.000 0.634 68 V HN 0.755 nan 8.190 nan 0.000 0.452 69 R N 1.618 122.067 120.500 -0.085 0.000 2.504 69 R HA -0.096 4.244 4.340 -0.000 0.000 0.302 69 R C -0.155 176.077 176.300 -0.114 0.000 0.893 69 R CA 0.776 56.754 56.100 -0.203 0.000 1.138 69 R CB 0.057 30.070 30.300 -0.479 0.000 0.880 69 R HN 0.312 nan 8.270 nan 0.000 0.415 70 K N 5.237 125.574 120.400 -0.105 0.000 3.394 70 K HA 0.157 4.477 4.320 -0.000 0.000 0.175 70 K C -0.431 176.115 176.600 -0.090 0.000 1.047 70 K CA -0.030 56.228 56.287 -0.048 0.000 0.814 70 K CB 0.488 32.984 32.500 -0.006 0.000 0.803 70 K HN 0.461 nan 8.250 nan 0.000 0.522 71 I N -0.688 119.791 120.570 -0.152 0.000 3.664 71 I HA 0.010 4.180 4.170 -0.000 0.000 0.251 71 I C 0.937 176.899 176.117 -0.258 0.000 1.134 71 I CA 0.445 61.610 61.300 -0.225 0.000 1.520 71 I CB -0.383 37.420 38.000 -0.329 0.000 1.638 71 I HN 0.368 nan 8.210 nan 0.000 0.431 72 S N 0.391 115.922 115.700 -0.281 0.000 3.109 72 S HA -0.281 4.189 4.470 -0.000 0.000 0.632 72 S C -0.041 174.326 174.600 -0.389 0.000 2.927 72 S CA 1.193 59.291 58.200 -0.171 0.000 3.233 72 S CB -1.265 61.931 63.200 -0.008 0.000 0.325 72 S HN 0.326 nan 8.310 nan 0.000 1.720 73 F N -1.359 118.638 119.950 0.079 0.000 2.635 73 F HA 0.630 5.157 4.527 0.000 0.000 0.239 73 F C 1.934 177.760 175.800 0.043 0.000 1.345 73 F CA -0.370 57.664 58.000 0.057 0.000 1.103 73 F CB 0.397 39.434 39.000 0.061 0.000 2.055 73 F HN 0.946 nan 8.300 nan 0.000 0.206 74 G N -0.781 108.197 108.800 0.297 0.000 3.079 74 G HA2 0.089 4.049 3.960 -0.000 0.000 0.157 74 G HA3 0.089 4.049 3.960 -0.000 0.000 0.157 74 G C 0.538 175.492 174.900 0.089 0.000 1.447 74 G CA -0.010 45.178 45.100 0.147 0.000 0.753 74 G HN 0.367 nan 8.290 nan 0.000 0.989 75 E N 0.423 120.662 120.200 0.065 0.000 2.153 75 E HA -0.004 4.346 4.350 -0.000 0.000 0.194 75 E C 1.795 178.422 176.600 0.044 0.000 0.988 75 E CA 0.855 57.270 56.400 0.025 0.000 0.811 75 E CB 0.015 29.704 29.700 -0.018 0.000 0.746 75 E HN 0.300 nan 8.360 nan 0.000 0.466 76 G N 0.068 108.916 108.800 0.080 0.000 4.294 76 G HA2 0.325 4.285 3.960 -0.000 0.000 0.301 76 G HA3 0.325 4.285 3.960 -0.000 0.000 0.301 76 G C 0.711 175.658 174.900 0.078 0.000 1.321 76 G CA -0.187 44.957 45.100 0.073 0.000 1.190 76 G HN 0.070 nan 8.290 nan 0.000 0.600 77 V N -0.642 119.312 119.914 0.068 0.000 0.620 77 V HA -0.373 3.747 4.120 -0.000 0.000 0.092 77 V C 1.676 177.815 176.094 0.076 0.000 1.598 77 V CA 2.688 65.024 62.300 0.061 0.000 3.316 77 V CB -1.262 30.589 31.823 0.048 0.000 0.589 77 V HN 0.496 nan 8.190 nan 0.000 0.601 78 E N -0.941 119.309 120.200 0.083 0.000 3.931 78 E HA 0.464 4.814 4.350 -0.000 0.000 0.213 78 E C -0.290 176.374 176.600 0.107 0.000 1.154 78 E CA -0.104 56.347 56.400 0.085 0.000 0.808 78 E CB 0.288 30.026 29.700 0.063 0.000 2.975 78 E HN 0.535 nan 8.360 nan 0.000 0.546 79 R N 0.136 120.697 120.500 0.101 0.000 2.534 79 R HA -0.037 4.303 4.340 -0.000 0.000 0.330 79 R C -0.683 175.752 176.300 0.226 0.000 1.000 79 R CA 0.078 56.263 56.100 0.142 0.000 0.702 79 R CB -2.808 27.570 30.300 0.132 0.000 2.044 79 R HN 0.182 nan 8.270 nan 0.000 0.463 80 V N 3.142 123.177 119.914 0.201 0.000 2.973 80 V HA 0.801 4.921 4.120 -0.000 0.000 0.314 80 V C 0.480 176.798 176.094 0.373 0.000 1.066 80 V CA -0.237 62.166 62.300 0.172 0.000 1.021 80 V CB 1.417 33.274 31.823 0.057 0.000 1.076 80 V HN 0.518 nan 8.190 nan 0.000 0.462 81 F N 0.230 120.204 119.950 0.041 0.000 3.098 81 F HA 0.494 5.021 4.527 0.000 0.000 0.403 81 F C -2.918 172.951 175.800 0.115 0.000 1.195 81 F CA -2.563 55.480 58.000 0.072 0.000 1.220 81 F CB -0.510 38.537 39.000 0.078 0.000 2.443 81 F HN 0.256 nan 8.300 nan 0.000 0.632 82 P HA -0.153 nan 4.420 nan 0.000 0.198 82 P C -0.111 177.244 177.300 0.092 0.000 0.910 82 P CA 0.959 64.084 63.100 0.042 0.000 1.202 82 P CB -0.337 31.399 31.700 0.061 0.000 1.231 83 F N 2.796 122.705 119.950 -0.067 0.000 2.403 83 F HA 0.396 4.923 4.527 -0.000 0.000 0.320 83 F C 0.585 176.419 175.800 0.058 0.000 1.176 83 F CA -0.646 57.361 58.000 0.011 0.000 1.206 83 F CB 0.815 39.794 39.000 -0.035 0.000 1.235 83 F HN 0.212 nan 8.300 nan 0.000 0.565 84 A N 3.533 125.668 122.820 -1.143 0.000 2.376 84 A HA 0.252 4.572 4.320 -0.000 0.000 0.298 84 A C 1.047 178.474 177.584 -0.262 0.000 1.271 84 A CA 0.356 52.028 52.037 -0.609 0.000 0.926 84 A CB 0.123 18.759 19.000 -0.607 0.000 1.141 84 A HN 0.943 nan 8.150 nan 0.000 0.539 85 S N 3.018 118.775 115.700 0.095 0.000 2.400 85 S HA -0.030 4.440 4.470 -0.000 0.000 0.232 85 S C -1.372 173.318 174.600 0.150 0.000 1.025 85 S CA 1.025 59.327 58.200 0.170 0.000 0.993 85 S CB -0.796 62.484 63.200 0.133 0.000 0.808 85 S HN 0.584 nan 8.310 nan 0.000 0.478 86 P HA 0.494 nan 4.420 nan 0.000 0.262 86 P C -1.082 176.252 177.300 0.058 0.000 1.620 86 P CA -0.164 63.006 63.100 0.117 0.000 1.089 86 P CB 0.961 32.737 31.700 0.127 0.000 1.601 87 L N 3.219 124.496 121.223 0.091 0.000 2.582 87 L HA 0.349 4.689 4.340 -0.000 0.000 0.257 87 L C -0.432 176.505 176.870 0.111 0.000 0.974 87 L CA -0.583 54.318 54.840 0.102 0.000 0.851 87 L CB 2.295 44.452 42.059 0.163 0.000 1.424 87 L HN -0.052 nan 8.230 nan 0.000 0.412 88 V N 2.390 122.363 119.914 0.098 0.000 2.940 88 V HA 0.448 4.568 4.120 -0.000 0.000 0.366 88 V C 0.080 176.227 176.094 0.089 0.000 1.353 88 V CA -0.144 62.207 62.300 0.084 0.000 1.232 88 V CB -0.386 31.478 31.823 0.068 0.000 1.278 88 V HN 0.686 nan 8.190 nan 0.000 0.546 89 N N 3.079 121.849 118.700 0.116 0.000 2.726 89 N HA 0.208 4.948 4.740 -0.000 0.000 0.253 89 N C -1.038 174.548 175.510 0.127 0.000 1.530 89 N CA 0.038 53.154 53.050 0.111 0.000 0.772 89 N CB 1.048 39.602 38.487 0.112 0.000 1.220 89 N HN 0.554 nan 8.380 nan 0.000 0.508 90 Q N 0.178 120.041 119.800 0.104 0.000 2.666 90 Q HA 0.160 4.500 4.340 -0.000 0.000 0.276 90 Q C -1.788 174.253 176.000 0.069 0.000 0.952 90 Q CA -0.515 55.338 55.803 0.083 0.000 0.850 90 Q CB 0.751 29.555 28.738 0.110 0.000 1.512 90 Q HN -0.099 nan 8.270 nan 0.000 0.395 91 V N 1.826 121.773 119.914 0.055 0.000 2.655 91 V HA 0.142 4.262 4.120 -0.000 0.000 0.300 91 V C 0.955 177.068 176.094 0.032 0.000 1.044 91 V CA 0.788 63.116 62.300 0.047 0.000 1.095 91 V CB 1.113 32.963 31.823 0.045 0.000 0.952 91 V HN 0.883 nan 8.190 nan 0.000 0.485 92 T N 7.087 121.656 114.554 0.024 0.000 4.219 92 T HA 0.285 4.635 4.350 -0.000 0.000 0.263 92 T C 0.417 175.120 174.700 0.005 0.000 1.217 92 T CA -0.248 61.863 62.100 0.018 0.000 1.145 92 T CB -1.977 66.900 68.868 0.016 0.000 1.298 92 T HN 0.695 nan 8.240 nan 0.000 0.999 93 I N 1.379 121.952 120.570 0.004 0.000 2.977 93 I HA -0.263 3.907 4.170 -0.000 0.000 0.177 93 I C -0.509 175.599 176.117 -0.014 0.000 0.940 93 I CA 0.292 61.588 61.300 -0.006 0.000 2.543 93 I CB -1.166 36.830 38.000 -0.006 0.000 0.817 93 I HN 0.276 nan 8.210 nan 0.000 0.400 94 V N 0.868 120.771 119.914 -0.018 0.000 3.216 94 V HA 0.805 4.925 4.120 -0.000 0.000 0.302 94 V C -0.850 175.229 176.094 -0.024 0.000 1.286 94 V CA -0.174 62.113 62.300 -0.021 0.000 1.048 94 V CB 1.919 33.728 31.823 -0.023 0.000 1.081 94 V HN 1.222 nan 8.190 nan 0.000 0.442 95 E N 1.804 121.990 120.200 -0.023 0.000 2.343 95 E HA 0.826 5.176 4.350 -0.000 0.000 0.286 95 E C -1.083 175.503 176.600 -0.024 0.000 0.915 95 E CA -1.100 55.283 56.400 -0.027 0.000 0.784 95 E CB 2.937 32.621 29.700 -0.026 0.000 1.251 95 E HN 0.614 nan 8.360 nan 0.000 0.407 96 R N 1.652 122.137 120.500 -0.026 0.000 2.634 96 R HA 0.641 4.981 4.340 -0.000 0.000 0.263 96 R C -1.465 174.821 176.300 -0.023 0.000 1.060 96 R CA 0.582 56.669 56.100 -0.021 0.000 0.898 96 R CB 2.046 32.335 30.300 -0.017 0.000 1.253 96 R HN 1.115 nan 8.270 nan 0.000 0.461 97 G N 3.158 111.945 108.800 -0.020 0.000 3.438 97 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.684 97 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.684 97 G C -0.293 174.593 174.900 -0.023 0.000 1.192 97 G CA -0.085 45.002 45.100 -0.021 0.000 1.013 97 G HN 0.736 nan 8.290 nan 0.000 0.530 98 K N 2.203 122.592 120.400 -0.019 0.000 2.280 98 K HA 0.199 4.519 4.320 -0.000 0.000 0.202 98 K C 1.538 178.124 176.600 -0.023 0.000 1.047 98 K CA 1.846 58.122 56.287 -0.020 0.000 0.942 98 K CB -0.517 31.974 32.500 -0.015 0.000 0.739 98 K HN 2.431 nan 8.250 nan 0.000 0.457 99 V N -0.621 119.278 119.914 -0.024 0.000 3.726 99 V HA -0.228 3.892 4.120 -0.000 0.000 0.523 99 V C -1.072 175.008 176.094 -0.024 0.000 0.682 99 V CA 0.692 62.976 62.300 -0.026 0.000 2.072 99 V CB -0.930 30.870 31.823 -0.038 0.000 2.478 99 V HN 0.324 nan 8.190 nan 0.000 0.514 100 R N 4.922 125.410 120.500 -0.019 0.000 2.210 100 R HA 0.557 4.897 4.340 -0.000 0.000 0.338 100 R C 0.732 177.020 176.300 -0.020 0.000 1.062 100 R CA 0.022 56.112 56.100 -0.016 0.000 0.902 100 R CB 0.957 31.251 30.300 -0.011 0.000 1.050 100 R HN 0.982 nan 8.270 nan 0.000 0.461 101 R N 1.890 122.375 120.500 -0.024 0.000 2.265 101 R HA 0.588 4.928 4.340 -0.000 0.000 0.319 101 R C 0.161 176.447 176.300 -0.023 0.000 1.006 101 R CA -0.429 55.653 56.100 -0.030 0.000 0.880 101 R CB 1.457 31.732 30.300 -0.042 0.000 1.077 101 R HN 0.499 nan 8.270 nan 0.000 0.454 102 A N 3.614 126.422 122.820 -0.020 0.000 1.822 102 A HA -0.141 4.179 4.320 -0.000 0.000 0.214 102 A C 1.615 179.192 177.584 -0.012 0.000 1.245 102 A CA 1.450 53.480 52.037 -0.011 0.000 0.608 102 A CB -0.289 18.708 19.000 -0.005 0.000 0.896 102 A HN 0.757 nan 8.150 nan 0.000 0.457 103 K N -3.059 117.332 120.400 -0.016 0.000 2.538 103 K HA 0.432 4.752 4.320 -0.000 0.000 0.215 103 K C -0.717 175.861 176.600 -0.037 0.000 1.345 103 K CA -0.051 56.224 56.287 -0.019 0.000 0.985 103 K CB 0.201 32.699 32.500 -0.004 0.000 1.116 103 K HN 0.376 nan 8.250 nan 0.000 0.582 104 L N -1.065 120.127 121.223 -0.051 0.000 0.596 104 L HA -0.293 4.047 4.340 -0.000 0.000 0.356 104 L C 0.137 176.969 176.870 -0.063 0.000 0.994 104 L CA 1.362 56.150 54.840 -0.087 0.000 1.223 104 L CB -1.284 40.703 42.059 -0.121 0.000 0.044 104 L HN 0.250 nan 8.230 nan 0.000 0.093 105 Y N -2.127 118.029 120.300 -0.241 0.000 2.918 105 Y HA -0.321 4.229 4.550 -0.000 0.000 0.464 105 Y C 0.668 176.421 175.900 -0.245 0.000 1.212 105 Y CA 1.147 59.043 58.100 -0.339 0.000 2.442 105 Y CB -1.095 36.962 38.460 -0.671 0.000 1.248 105 Y HN 0.740 nan 8.280 nan 0.000 0.636 106 Y N -0.094 120.363 120.300 0.263 0.000 2.158 106 Y HA 0.448 4.998 4.550 -0.000 0.000 0.365 106 Y C 1.261 177.193 175.900 0.055 0.000 1.301 106 Y CA -0.080 58.083 58.100 0.104 0.000 1.735 106 Y CB -0.125 38.372 38.460 0.061 0.000 1.509 106 Y HN 0.620 nan 8.280 nan 0.000 0.657 107 L N -2.574 118.840 121.223 0.318 0.000 1.665 107 L HA 0.122 4.462 4.340 -0.000 0.000 0.152 107 L C 1.205 178.150 176.870 0.126 0.000 1.320 107 L CA 0.191 55.144 54.840 0.189 0.000 1.147 107 L CB 0.279 42.397 42.059 0.100 0.000 2.398 107 L HN 0.741 nan 8.230 nan 0.000 0.483 108 R N -0.150 120.401 120.500 0.086 0.000 3.702 108 R HA -0.223 4.117 4.340 -0.000 0.000 0.318 108 R C 0.310 176.630 176.300 0.034 0.000 0.704 108 R CA 2.040 58.165 56.100 0.041 0.000 1.693 108 R CB -1.670 28.635 30.300 0.008 0.000 1.795 108 R HN 0.396 nan 8.270 nan 0.000 0.489 109 E N 0.812 121.035 120.200 0.039 0.000 2.605 109 E HA 0.435 4.785 4.350 -0.000 0.000 0.255 109 E C 1.219 177.837 176.600 0.031 0.000 1.369 109 E CA 0.214 56.632 56.400 0.030 0.000 1.017 109 E CB 0.102 29.820 29.700 0.031 0.000 1.086 109 E HN 0.182 nan 8.360 nan 0.000 0.605 110 L N 0.604 121.842 121.223 0.026 0.000 6.963 110 L HA -0.409 3.931 4.340 -0.000 0.000 0.053 110 L C 0.071 176.957 176.870 0.027 0.000 1.740 110 L CA 2.197 57.052 54.840 0.025 0.000 1.613 110 L CB -0.396 41.678 42.059 0.026 0.000 2.780 110 L HN 0.823 nan 8.230 nan 0.000 1.092 111 R N -0.321 120.196 120.500 0.029 0.000 3.188 111 R HA -0.078 4.262 4.340 -0.000 0.000 0.247 111 R C 0.669 176.988 176.300 0.032 0.000 0.918 111 R CA 1.213 57.332 56.100 0.031 0.000 0.629 111 R CB -1.834 28.484 30.300 0.031 0.000 1.087 111 R HN 1.825 nan 8.270 nan 0.000 0.462 112 G N 0.021 108.840 108.800 0.032 0.000 3.743 112 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.220 112 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.220 112 G C 0.171 175.087 174.900 0.027 0.000 0.914 112 G CA -0.065 45.053 45.100 0.030 0.000 0.851 112 G HN 0.282 nan 8.290 nan 0.000 0.573 113 K N 1.573 121.989 120.400 0.025 0.000 2.745 113 K HA 0.584 4.904 4.320 -0.000 0.000 0.223 113 K C 1.939 178.553 176.600 0.024 0.000 1.057 113 K CA 0.239 56.539 56.287 0.022 0.000 1.217 113 K CB 0.838 33.350 32.500 0.020 0.000 0.993 113 K HN 0.341 nan 8.250 nan 0.000 0.478 114 A N 2.094 124.931 122.820 0.029 0.000 1.844 114 A HA -0.145 4.175 4.320 -0.000 0.000 0.214 114 A C 1.805 179.404 177.584 0.026 0.000 1.217 114 A CA 2.324 54.381 52.037 0.032 0.000 0.644 114 A CB -0.824 18.200 19.000 0.039 0.000 0.850 114 A HN 0.489 nan 8.150 nan 0.000 0.456 115 A N -2.919 119.915 122.820 0.024 0.000 4.974 115 A HA -0.363 3.957 4.320 -0.000 0.000 0.339 115 A C 1.827 179.423 177.584 0.019 0.000 1.785 115 A CA 3.421 55.469 52.037 0.019 0.000 0.707 115 A CB -1.338 17.672 19.000 0.016 0.000 1.430 115 A HN 1.054 nan 8.150 nan 0.000 0.398 116 R N -1.387 119.123 120.500 0.018 0.000 4.379 116 R HA 0.304 4.644 4.340 -0.000 0.000 0.112 116 R C 0.352 176.662 176.300 0.016 0.000 0.659 116 R CA 0.622 56.732 56.100 0.016 0.000 1.167 116 R CB -0.074 30.234 30.300 0.013 0.000 1.572 116 R HN 0.805 nan 8.270 nan 0.000 0.426 117 I N 4.770 125.349 120.570 0.014 0.000 2.668 117 I HA 0.037 4.207 4.170 -0.000 0.000 0.309 117 I C -0.324 175.802 176.117 0.014 0.000 1.195 117 I CA 0.725 62.032 61.300 0.012 0.000 1.919 117 I CB -0.002 38.004 38.000 0.010 0.000 1.551 117 I HN -0.059 nan 8.210 nan 0.000 0.908 118 K N 3.064 123.474 120.400 0.016 0.000 3.218 118 K HA 0.124 4.444 4.320 -0.000 0.000 0.187 118 K C 0.491 177.103 176.600 0.020 0.000 1.186 118 K CA -0.004 56.294 56.287 0.018 0.000 0.827 118 K CB 1.036 33.550 32.500 0.023 0.000 1.083 118 K HN 0.453 nan 8.250 nan 0.000 0.583 119 S N -0.536 115.173 115.700 0.016 0.000 2.444 119 S HA 0.081 4.551 4.470 -0.000 0.000 0.223 119 S C 0.580 175.187 174.600 0.011 0.000 1.054 119 S CA 0.844 59.053 58.200 0.016 0.000 0.947 119 S CB 0.311 63.519 63.200 0.012 0.000 0.850 119 S HN 0.299 nan 8.310 nan 0.000 0.527 120 D N -0.150 120.254 120.400 0.006 0.000 4.239 120 D HA 0.316 4.956 4.640 -0.000 0.000 0.242 120 D C -0.660 175.639 176.300 -0.002 0.000 1.453 120 D CA -0.169 53.831 54.000 0.000 0.000 0.841 120 D CB 0.185 40.984 40.800 -0.002 0.000 1.362 120 D HN 0.323 nan 8.370 nan 0.000 0.855 121 R N -0.420 120.080 120.500 -0.000 0.000 2.752 121 R HA 0.775 5.115 4.340 -0.000 0.000 0.271 121 R C -1.479 174.822 176.300 0.001 0.000 1.026 121 R CA -1.133 54.967 56.100 -0.001 0.000 0.901 121 R CB 2.189 32.490 30.300 0.001 0.000 1.243 121 R HN -0.045 nan 8.270 nan 0.000 0.463 122 S N 0.348 116.048 115.700 0.000 0.000 2.333 122 S HA 0.377 4.847 4.470 -0.000 0.000 0.208 122 S C -0.636 173.965 174.600 0.002 0.000 0.911 122 S CA -0.439 57.763 58.200 0.003 0.000 1.075 122 S CB 0.526 63.728 63.200 0.002 0.000 1.293 122 S HN 0.782 nan 8.310 nan 0.000 0.396 123 R N 1.785 122.287 120.500 0.004 0.000 4.109 123 R HA 0.275 4.615 4.340 -0.000 0.000 0.101 123 R C 0.247 176.550 176.300 0.005 0.000 0.690 123 R CA 0.523 56.625 56.100 0.003 0.000 1.473 123 R CB -0.240 30.061 30.300 0.002 0.000 1.608 123 R HN 1.358 nan 8.270 nan 0.000 0.431 124 V N 0.022 119.939 119.914 0.005 0.000 3.786 124 V HA -0.317 3.803 4.120 -0.000 0.000 0.539 124 V C 0.212 176.309 176.094 0.005 0.000 0.682 124 V CA 1.473 63.776 62.300 0.005 0.000 2.102 124 V CB -0.222 31.605 31.823 0.007 0.000 2.498 124 V HN 0.559 nan 8.190 nan 0.000 0.520 125 M N 0.950 120.553 119.600 0.005 0.000 2.371 125 M HA 0.395 4.875 4.480 -0.000 0.000 0.246 125 M C 0.573 176.876 176.300 0.005 0.000 1.103 125 M CA 0.439 55.741 55.300 0.004 0.000 1.010 125 M CB -0.051 32.551 32.600 0.004 0.000 1.457 125 M HN 0.878 nan 8.290 nan 0.000 0.486 126 K N 0.000 120.403 120.400 0.005 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 56.290 56.287 0.006 0.000 0.838 126 K CB 0.000 32.503 32.500 0.006 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543