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 1vor_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 1.639 116.229 114.554 0.061 0.000 3.824 3 T HA 0.176 4.526 4.350 -0.000 0.000 0.232 3 T C -1.387 173.385 174.700 0.121 0.000 0.927 3 T CA -0.501 61.637 62.100 0.064 0.000 1.620 3 T CB 0.030 68.922 68.868 0.041 0.000 0.762 3 T HN 0.566 nan 8.240 nan 0.000 0.619 4 H N 1.911 120.980 119.070 -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 -0.591 55.456 56.048 -0.001 0.000 1.462 4 H CB 0.684 30.445 29.762 -0.002 0.000 2.037 4 H HN 0.332 nan 8.280 nan 0.000 0.431 5 I N 3.072 123.546 120.570 -0.161 0.000 2.926 5 I HA 0.381 4.551 4.170 -0.000 0.000 0.288 5 I C 0.173 176.205 176.117 -0.141 0.000 0.901 5 I CA -0.296 60.970 61.300 -0.058 0.000 2.327 5 I CB 0.124 38.117 38.000 -0.012 0.000 1.697 5 I HN 0.376 nan 8.210 nan 0.000 0.450 6 K N 0.932 121.259 120.400 -0.120 0.000 3.529 6 K HA 0.577 4.897 4.320 -0.000 0.000 0.163 6 K C -1.752 174.803 176.600 -0.076 0.000 1.066 6 K CA -0.005 56.222 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 1.067 121.583 120.570 -0.090 0.000 2.692 7 I HA 0.188 4.358 4.170 -0.000 0.000 0.293 7 I C -1.038 175.043 176.117 -0.061 0.000 1.200 7 I CA -1.086 60.179 61.300 -0.059 0.000 1.036 7 I CB 2.137 40.112 38.000 -0.042 0.000 1.258 7 I HN 0.146 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 -1.022 174.475 175.510 -0.022 0.000 1.038 8 N CA -0.428 52.601 53.050 -0.035 0.000 0.932 8 N CB 0.514 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 2.297 122.785 120.500 -0.021 0.000 2.247 9 R HA 0.481 4.821 4.340 -0.000 0.000 0.329 9 R C 0.152 176.448 176.300 -0.006 0.000 1.014 9 R CA -0.502 55.591 56.100 -0.011 0.000 0.907 9 R CB 1.211 31.505 30.300 -0.010 0.000 1.146 9 R HN 0.624 nan 8.270 nan 0.000 0.499 10 G N 2.295 111.093 108.800 -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 0.274 175.177 174.900 0.005 0.000 0.867 10 G CA -0.479 44.621 45.100 0.001 0.000 0.717 10 G HN 0.647 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 0.407 4.757 4.350 -0.000 0.000 0.199 11 E C 0.994 177.605 176.600 0.019 0.000 1.016 11 E CA -0.240 56.166 56.400 0.010 0.000 0.933 11 E CB 0.339 30.042 29.700 0.006 0.000 1.050 11 E HN 0.250 nan 8.360 nan 0.000 0.462 12 L N -0.105 121.129 121.223 0.019 0.000 2.600 12 L HA 0.194 4.534 4.340 -0.000 0.000 0.213 12 L C 1.643 178.527 176.870 0.023 0.000 1.045 12 L CA 0.236 55.092 54.840 0.027 0.000 0.863 12 L CB -0.130 41.941 42.059 0.019 0.000 1.189 12 L HN 0.294 nan 8.230 nan 0.000 0.484 13 L N 0.321 121.552 121.223 0.013 0.000 2.478 13 L HA 0.096 4.436 4.340 -0.000 0.000 0.223 13 L C 0.475 177.352 176.870 0.011 0.000 1.140 13 L CA 1.035 55.880 54.840 0.007 0.000 0.842 13 L CB -0.109 41.951 42.059 0.003 0.000 0.953 13 L HN 0.352 nan 8.230 nan 0.000 0.452 14 R N -1.049 119.460 120.500 0.017 0.000 3.107 14 R HA 0.370 4.710 4.340 -0.000 0.000 0.224 14 R C -0.186 176.127 176.300 0.020 0.000 1.734 14 R CA 0.532 56.643 56.100 0.019 0.000 1.303 14 R CB 0.108 30.416 30.300 0.013 0.000 1.570 14 R HN 0.222 nan 8.270 nan 0.000 0.606 15 G N 2.594 111.413 108.800 0.030 0.000 4.432 15 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.158 15 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.158 15 G C 0.531 175.458 174.900 0.045 0.000 1.637 15 G CA 0.056 45.172 45.100 0.026 0.000 0.900 15 G HN 0.165 nan 8.290 nan 0.000 0.292 16 I N 2.405 123.014 120.570 0.065 0.000 2.493 16 I HA 0.021 4.191 4.170 -0.000 0.000 0.254 16 I C 2.436 178.674 176.117 0.202 0.000 1.160 16 I CA 1.949 63.325 61.300 0.127 0.000 1.445 16 I CB -0.497 37.572 38.000 0.116 0.000 1.086 16 I HN 0.461 nan 8.210 nan 0.000 0.433 17 E N 1.669 121.935 120.200 0.111 0.000 2.038 17 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 17 E C 2.113 178.792 176.600 0.132 0.000 1.000 17 E CA 1.663 58.118 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 -0.467 119.391 119.800 0.097 0.000 2.320 18 Q HA -0.022 4.318 4.340 -0.000 0.000 0.201 18 Q C 0.890 176.921 176.000 0.052 0.000 0.910 18 Q CA 0.211 56.060 55.803 0.076 0.000 0.946 18 Q CB 0.127 28.889 28.738 0.040 0.000 1.062 18 Q HN 0.314 nan 8.270 nan 0.000 0.503 19 D N -0.065 120.372 120.400 0.063 0.000 2.312 19 D HA -0.105 4.535 4.640 -0.000 0.000 0.211 19 D C -0.599 175.488 176.300 -0.355 0.000 0.964 19 D CA 0.782 54.692 54.000 -0.150 0.000 0.877 19 D CB 0.292 40.969 40.800 -0.204 0.000 0.924 19 D HN 0.350 nan 8.370 nan 0.000 0.515 20 H N -1.305 117.771 119.070 0.010 0.000 2.906 20 H HA 0.378 4.934 4.556 -0.000 0.000 0.324 20 H C 0.480 175.819 175.328 0.018 0.000 0.973 20 H CA -0.541 55.516 56.048 0.013 0.000 1.321 20 H CB 1.810 31.580 29.762 0.013 0.000 1.535 20 H HN -0.122 nan 8.280 nan 0.000 0.518 21 T N -1.194 113.425 114.554 0.108 0.000 3.295 21 T HA 0.191 4.541 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 -0.951 61.195 62.100 0.077 0.000 0.578 21 T CB 0.385 69.286 68.868 0.055 0.000 1.219 21 T HN 0.364 nan 8.240 nan 0.000 0.222 22 R N 3.147 123.662 120.500 0.026 0.000 3.055 22 R HA -0.082 4.258 4.340 -0.000 0.000 0.265 22 R C -0.823 175.486 176.300 0.014 0.000 0.947 22 R CA 1.032 57.141 56.100 0.014 0.000 0.652 22 R CB -2.507 27.802 30.300 0.015 0.000 1.367 22 R HN 1.010 nan 8.270 nan 0.000 0.441 23 Q N -0.510 119.293 119.800 0.004 0.000 2.617 23 Q HA 0.297 4.637 4.340 -0.000 0.000 0.270 23 Q C -1.185 174.800 176.000 -0.025 0.000 0.967 23 Q CA -1.013 54.789 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 0.087 nan 8.270 nan 0.000 0.395 24 L N 2.856 124.061 121.223 -0.029 0.000 2.732 24 L HA 0.296 4.636 4.340 -0.000 0.000 0.246 24 L C -1.850 174.997 176.870 -0.038 0.000 1.407 24 L CA -0.989 53.820 54.840 -0.051 0.000 0.861 24 L CB -0.338 41.697 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 2.073 65.161 63.100 -0.021 0.000 1.093 25 P CB 0.374 32.045 31.700 -0.047 0.000 0.807 26 D N -6.474 113.950 120.400 0.040 0.000 2.167 26 D HA -0.046 4.594 4.640 -0.000 0.000 0.191 26 D C -0.095 176.277 176.300 0.120 0.000 1.452 26 D CA 0.237 54.262 54.000 0.042 0.000 1.235 26 D CB -0.561 40.245 40.800 0.010 0.000 2.541 26 D HN 0.079 nan 8.370 nan 0.000 0.275 27 F N 0.944 120.824 119.950 -0.116 0.000 3.040 27 F HA -0.195 4.332 4.527 0.000 0.000 0.298 27 F C -0.474 175.260 175.800 -0.111 0.000 0.948 27 F CA 0.873 58.793 58.000 -0.134 0.000 1.022 27 F CB -0.627 38.295 39.000 -0.129 0.000 1.023 27 F HN 0.110 nan 8.300 nan 0.000 0.742 28 R N 2.356 122.759 120.500 -0.162 0.000 2.360 28 R HA 0.536 4.876 4.340 -0.000 0.000 0.318 28 R C -2.041 174.118 176.300 -0.235 0.000 0.950 28 R CA -1.536 54.459 56.100 -0.174 0.000 0.837 28 R CB 1.027 31.275 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 -0.164 0.000 1.248 29 P CA -0.042 62.901 63.100 -0.261 0.000 0.807 29 P CB 0.371 31.880 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 -0.090 3.870 3.960 -0.000 0.000 0.275 30 G HA3 -0.090 3.870 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 0.053 45.100 45.100 -0.089 0.000 1.154 30 G HN 0.174 nan 8.290 nan 0.000 0.377 31 D N 1.389 121.752 120.400 -0.062 0.000 2.382 31 D HA 0.350 4.990 4.640 -0.000 0.000 0.240 31 D C 1.037 177.319 176.300 -0.029 0.000 1.146 31 D CA 0.863 54.836 54.000 -0.045 0.000 0.897 31 D CB 0.330 41.106 40.800 -0.039 0.000 1.197 31 D HN 0.456 nan 8.370 nan 0.000 0.432 32 T N -0.455 114.088 114.554 -0.018 0.000 3.102 32 T HA -0.085 4.265 4.350 -0.000 0.000 0.447 32 T C -0.456 174.243 174.700 -0.003 0.000 0.772 32 T CA -0.113 61.985 62.100 -0.003 0.000 2.328 32 T CB -1.235 67.633 68.868 0.001 0.000 1.672 32 T HN 0.187 nan 8.240 nan 0.000 0.625 33 V N 2.535 122.449 119.914 -0.001 0.000 2.581 33 V HA 0.387 4.507 4.120 -0.000 0.000 0.303 33 V C 1.435 177.535 176.094 0.010 0.000 1.041 33 V CA -0.976 61.322 62.300 -0.002 0.000 0.907 33 V CB 1.978 33.794 31.823 -0.012 0.000 0.994 33 V HN 0.628 nan 8.190 nan 0.000 0.442 34 R N 1.705 122.209 120.500 0.006 0.000 2.339 34 R HA 0.269 4.609 4.340 -0.000 0.000 0.199 34 R C -0.132 176.174 176.300 0.010 0.000 1.018 34 R CA 0.444 56.550 56.100 0.010 0.000 1.036 34 R CB 0.255 30.556 30.300 0.003 0.000 0.899 34 R HN 0.448 nan 8.270 nan 0.000 0.473 35 V N -0.647 119.272 119.914 0.008 0.000 2.946 35 V HA 0.175 4.295 4.120 -0.000 0.000 0.258 35 V C -1.963 174.130 176.094 -0.001 0.000 1.726 35 V CA -0.833 61.470 62.300 0.005 0.000 0.940 35 V CB 2.331 34.149 31.823 -0.009 0.000 1.309 35 V HN 0.055 nan 8.190 nan 0.000 0.458 36 D N 1.472 121.874 120.400 0.003 0.000 3.057 36 D HA 0.514 5.154 4.640 -0.000 0.000 0.328 36 D C -0.246 176.050 176.300 -0.007 0.000 1.317 36 D CA 0.629 54.625 54.000 -0.006 0.000 0.973 36 D CB 2.136 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 -0.539 114.009 114.554 -0.011 0.000 2.734 37 T HA 0.427 4.777 4.350 -0.000 0.000 0.314 37 T C -0.851 173.850 174.700 0.003 0.000 1.057 37 T CA 0.309 62.404 62.100 -0.008 0.000 1.047 37 T CB -0.060 68.801 68.868 -0.012 0.000 0.991 37 T HN 0.408 nan 8.240 nan 0.000 0.540 38 K N 1.707 122.115 120.400 0.012 0.000 2.592 38 K HA 0.419 4.739 4.320 -0.000 0.000 0.265 38 K C -1.089 175.527 176.600 0.026 0.000 1.006 38 K CA -0.983 55.324 56.287 0.033 0.000 0.907 38 K CB 0.594 33.156 32.500 0.104 0.000 1.309 38 K HN 0.349 nan 8.250 nan 0.000 0.452 39 V N 2.919 122.805 119.914 -0.047 0.000 3.083 39 V HA -0.100 4.020 4.120 -0.000 0.000 0.303 39 V C 1.378 177.481 176.094 0.016 0.000 1.151 39 V CA 0.095 62.354 62.300 -0.068 0.000 1.275 39 V CB 0.082 31.808 31.823 -0.163 0.000 0.950 39 V HN 0.772 nan 8.190 nan 0.000 0.506 40 R N 1.268 121.787 120.500 0.031 0.000 2.313 40 R HA 0.094 4.434 4.340 -0.000 0.000 0.199 40 R C 0.559 176.867 176.300 0.014 0.000 0.958 40 R CA -0.009 56.116 56.100 0.041 0.000 1.047 40 R CB -0.567 29.765 30.300 0.055 0.000 0.955 40 R HN 0.902 nan 8.270 nan 0.000 0.481 41 E N -1.589 118.618 120.200 0.010 0.000 7.835 41 E HA -0.235 4.115 4.350 -0.000 0.000 0.160 41 E C 0.593 177.200 176.600 0.012 0.000 1.465 41 E CA 1.254 57.655 56.400 0.002 0.000 2.539 41 E CB -1.251 28.433 29.700 -0.026 0.000 1.573 41 E HN 0.337 nan 8.360 nan 0.000 0.447 42 G N -0.298 108.504 108.800 0.004 0.000 3.038 42 G HA2 0.275 4.235 3.960 -0.000 0.000 0.168 42 G HA3 0.275 4.235 3.960 -0.000 0.000 0.168 42 G C 0.507 175.404 174.900 -0.005 0.000 1.559 42 G CA 1.238 46.343 45.100 0.008 0.000 0.990 42 G HN 0.730 nan 8.290 nan 0.000 0.765 43 N N -0.763 117.935 118.700 -0.003 0.000 3.594 43 N HA -0.288 4.452 4.740 -0.000 0.000 0.203 43 N C 1.337 176.842 175.510 -0.009 0.000 0.298 43 N CA 1.731 54.776 53.050 -0.009 0.000 2.288 43 N CB -0.849 37.627 38.487 -0.018 0.000 1.381 43 N HN 0.448 nan 8.380 nan 0.000 0.377 44 R N 0.064 120.556 120.500 -0.014 0.000 2.900 44 R HA 0.115 4.455 4.340 -0.000 0.000 0.198 44 R C 2.107 178.402 176.300 -0.007 0.000 1.053 44 R CA 1.273 57.365 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 0.605 nan 8.270 nan 0.000 0.499 45 T N -1.179 113.371 114.554 -0.007 0.000 2.595 45 T HA -0.214 4.136 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 1.718 63.816 62.100 -0.003 0.000 1.166 45 T CB -0.309 68.557 68.868 -0.003 0.000 0.863 45 T HN 0.686 nan 8.240 nan 0.000 0.415 46 R N -0.244 120.252 120.500 -0.007 0.000 3.953 46 R HA 0.548 4.888 4.340 -0.000 0.000 0.120 46 R C 1.238 177.525 176.300 -0.023 0.000 1.633 46 R CA 0.176 56.271 56.100 -0.008 0.000 1.197 46 R CB -0.432 29.866 30.300 -0.003 0.000 1.240 46 R HN 0.220 nan 8.270 nan 0.000 0.431 47 S N 1.470 117.151 115.700 -0.032 0.000 3.614 47 S HA -0.183 4.287 4.470 -0.000 0.000 0.360 47 S C -0.340 174.210 174.600 -0.083 0.000 1.023 47 S CA 0.645 58.810 58.200 -0.057 0.000 1.114 47 S CB -1.403 61.763 63.200 -0.056 0.000 0.907 47 S HN 0.478 nan 8.310 nan 0.000 0.470 48 Q N 1.215 120.978 119.800 -0.062 0.000 2.504 48 Q HA 0.233 4.573 4.340 -0.000 0.000 0.263 48 Q C 0.791 176.703 176.000 -0.147 0.000 1.343 48 Q CA 0.669 56.437 55.803 -0.059 0.000 0.924 48 Q CB -0.334 28.400 28.738 -0.007 0.000 1.551 48 Q HN 0.686 nan 8.270 nan 0.000 0.520 49 A N 2.024 124.718 122.820 -0.210 0.000 2.296 49 A HA 0.502 4.822 4.320 -0.000 0.000 0.264 49 A C -0.217 177.189 177.584 -0.297 0.000 1.097 49 A CA -0.496 51.283 52.037 -0.430 0.000 0.811 49 A CB 0.259 19.072 19.000 -0.312 0.000 1.072 49 A HN 0.611 nan 8.150 nan 0.000 0.495 50 F N -0.785 119.167 119.950 0.004 0.000 2.531 50 F HA 0.640 5.167 4.527 -0.000 0.000 0.333 50 F C -0.110 175.694 175.800 0.007 0.000 1.292 50 F CA -0.916 57.086 58.000 0.003 0.000 1.184 50 F CB 0.663 39.665 39.000 0.003 0.000 1.426 50 F HN 0.394 nan 8.300 nan 0.000 0.559 51 E N 1.307 121.602 120.200 0.159 0.000 3.844 51 E HA 0.229 4.579 4.350 -0.000 0.000 0.260 51 E C 0.849 177.505 176.600 0.093 0.000 1.163 51 E CA 0.054 56.532 56.400 0.129 0.000 1.261 51 E CB 0.817 30.576 29.700 0.098 0.000 1.261 51 E HN 0.675 nan 8.360 nan 0.000 0.399 52 G N 0.069 108.925 108.800 0.092 0.000 2.699 52 G HA2 0.051 4.011 3.960 -0.000 0.000 0.214 52 G HA3 0.051 4.011 3.960 -0.000 0.000 0.214 52 G C 0.285 175.292 174.900 0.178 0.000 1.350 52 G CA 0.637 45.793 45.100 0.094 0.000 0.873 52 G HN 0.141 nan 8.290 nan 0.000 0.570 53 V N -0.250 119.782 119.914 0.197 0.000 2.733 53 V HA 0.329 4.449 4.120 -0.000 0.000 0.306 53 V C -0.502 175.754 176.094 0.270 0.000 1.084 53 V CA -0.692 61.804 62.300 0.327 0.000 0.905 53 V CB 2.342 34.353 31.823 0.313 0.000 1.010 53 V HN 0.197 nan 8.190 nan 0.000 0.424 54 V N 6.617 126.850 119.914 0.532 0.000 2.229 54 V HA 0.176 4.296 4.120 -0.000 0.000 0.245 54 V C 0.632 176.885 176.094 0.265 0.000 1.243 54 V CA -0.195 62.330 62.300 0.374 0.000 1.176 54 V CB -0.352 31.669 31.823 0.330 0.000 1.323 54 V HN 0.646 nan 8.190 nan 0.000 0.499 55 I N 1.844 122.440 120.570 0.043 0.000 3.138 55 I HA 0.450 4.620 4.170 -0.000 0.000 0.288 55 I C 1.093 177.194 176.117 -0.028 0.000 1.148 55 I CA 0.105 61.358 61.300 -0.078 0.000 1.315 55 I CB 0.693 38.627 38.000 -0.109 0.000 1.426 55 I HN 0.388 nan 8.210 nan 0.000 0.615 56 A N 3.534 126.318 122.820 -0.061 0.000 2.252 56 A HA 0.481 4.801 4.320 -0.000 0.000 0.213 56 A C 0.808 178.360 177.584 -0.054 0.000 1.188 56 A CA -0.194 51.821 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 0.773 nan 8.150 nan 0.000 0.495 57 I N -0.557 119.968 120.570 -0.074 0.000 8.455 57 I HA -0.244 3.926 4.170 -0.000 0.000 0.126 57 I C -0.607 175.450 176.117 -0.100 0.000 1.855 57 I CA 0.497 61.745 61.300 -0.086 0.000 2.041 57 I CB -1.389 36.564 38.000 -0.077 0.000 3.831 57 I HN 0.628 nan 8.210 nan 0.000 0.170 58 N N 3.237 121.867 118.700 -0.117 0.000 3.217 58 N HA 0.599 5.339 4.740 -0.000 0.000 0.236 58 N C -0.529 174.896 175.510 -0.141 0.000 1.136 58 N CA -0.035 52.937 53.050 -0.131 0.000 0.997 58 N CB 1.908 40.342 38.487 -0.089 0.000 1.658 58 N HN 1.311 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 0.145 4.105 3.960 -0.000 0.000 0.663 59 G HA3 0.145 4.105 3.960 -0.000 0.000 0.663 59 G C -0.954 173.662 174.900 -0.473 0.000 1.311 59 G CA 0.123 45.070 45.100 -0.255 0.000 0.985 59 G HN 0.654 nan 8.290 nan 0.000 0.566 60 S N -1.638 113.768 115.700 -0.491 0.000 4.659 60 S HA 0.895 5.365 4.470 -0.000 0.000 0.164 60 S C 0.841 175.538 174.600 0.163 0.000 1.222 60 S CA 1.256 59.213 58.200 -0.405 0.000 1.108 60 S CB 0.612 63.308 63.200 -0.840 0.000 2.063 60 S HN 2.799 nan 8.310 nan 0.000 0.747 61 G N 0.888 109.951 108.800 0.438 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 -1.608 173.627 174.900 0.559 0.000 1.288 61 G CA -0.075 45.437 45.100 0.687 0.000 1.075 61 G HN 1.083 nan 8.290 nan 0.000 0.480 62 S N 0.568 116.332 115.700 0.107 0.000 2.614 62 S HA 0.740 5.210 4.470 -0.000 0.000 0.259 62 S C 0.100 174.377 174.600 -0.539 0.000 1.118 62 S CA -0.347 57.830 58.200 -0.039 0.000 1.065 62 S CB 1.826 65.044 63.200 0.030 0.000 1.121 62 S HN 1.095 nan 8.310 nan 0.000 0.458 63 R N 0.938 121.130 120.500 -0.514 0.000 3.619 63 R HA -0.135 4.205 4.340 -0.000 0.000 0.573 63 R C -0.576 175.162 176.300 -0.936 0.000 0.241 63 R CA 0.375 56.196 56.100 -0.466 0.000 1.771 63 R CB -0.466 29.717 30.300 -0.194 0.000 0.954 63 R HN 0.670 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 0.362 176.799 176.600 -0.271 0.000 1.139 64 K CA 1.326 57.493 56.287 -0.199 0.000 1.311 64 K CB -0.247 32.211 32.500 -0.070 0.000 1.014 64 K HN 0.502 nan 8.250 nan 0.000 0.272 65 S N 0.338 115.801 115.700 -0.394 0.000 6.372 65 S HA 0.143 4.613 4.470 -0.000 0.000 0.097 65 S C -0.906 173.632 174.600 -0.103 0.000 1.206 65 S CA -0.654 57.398 58.200 -0.246 0.000 1.380 65 S CB -0.233 62.812 63.200 -0.259 0.000 1.932 65 S HN 0.382 nan 8.310 nan 0.000 0.560 66 F N 3.536 123.503 119.950 0.027 0.000 2.081 66 F HA -0.151 4.376 4.527 -0.000 0.000 0.239 66 F C 0.851 176.673 175.800 0.037 0.000 1.035 66 F CA 0.578 58.609 58.000 0.051 0.000 0.902 66 F CB -1.847 37.183 39.000 0.049 0.000 1.221 66 F HN 0.310 nan 8.300 nan 0.000 0.763 67 T N 0.852 115.536 114.554 0.216 0.000 3.859 67 T HA 0.386 4.736 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 -0.249 61.938 62.100 0.146 0.000 1.151 67 T CB 0.078 69.031 68.868 0.143 0.000 1.173 67 T HN 0.376 nan 8.240 nan 0.000 0.885 68 V N 1.997 121.989 119.914 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 -0.005 0.000 1.041 68 V CA 1.200 63.548 62.300 0.080 0.000 0.990 68 V CB -0.642 31.254 31.823 0.122 0.000 0.634 68 V HN 0.754 nan 8.190 nan 0.000 0.452 69 R N 1.619 122.068 120.500 -0.085 0.000 2.504 69 R HA -0.095 4.245 4.340 -0.000 0.000 0.302 69 R C -0.154 176.078 176.300 -0.114 0.000 0.893 69 R CA 0.775 56.753 56.100 -0.204 0.000 1.138 69 R CB 0.057 30.069 30.300 -0.480 0.000 0.880 69 R HN 0.312 nan 8.270 nan 0.000 0.415 70 K N 5.235 125.572 120.400 -0.105 0.000 3.394 70 K HA 0.157 4.476 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 -0.685 119.793 120.570 -0.152 0.000 3.664 71 I HA 0.009 4.179 4.170 -0.000 0.000 0.251 71 I C 0.933 176.895 176.117 -0.259 0.000 1.134 71 I CA 0.446 61.611 61.300 -0.225 0.000 1.520 71 I CB -0.379 37.424 38.000 -0.329 0.000 1.638 71 I HN 0.367 nan 8.210 nan 0.000 0.431 72 S N 0.389 115.920 115.700 -0.281 0.000 3.109 72 S HA -0.281 4.189 4.470 -0.000 0.000 0.632 72 S C -0.041 174.325 174.600 -0.390 0.000 2.927 72 S CA 1.192 59.290 58.200 -0.171 0.000 3.233 72 S CB -1.263 61.932 63.200 -0.008 0.000 0.325 72 S HN 0.325 nan 8.310 nan 0.000 1.720 73 F N -1.356 118.642 119.950 0.079 0.000 2.635 73 F HA 0.630 5.157 4.527 0.000 0.000 0.239 73 F C 1.937 177.762 175.800 0.043 0.000 1.345 73 F CA -0.366 57.668 58.000 0.057 0.000 1.103 73 F CB 0.395 39.432 39.000 0.062 0.000 2.055 73 F HN 0.946 nan 8.300 nan 0.000 0.206 74 G N -0.781 108.198 108.800 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 0.539 175.493 174.900 0.089 0.000 1.447 74 G CA -0.010 45.178 45.100 0.147 0.000 0.753 74 G HN 0.366 nan 8.290 nan 0.000 0.989 75 E N 0.421 120.660 120.200 0.066 0.000 2.153 75 E HA -0.003 4.347 4.350 -0.000 0.000 0.194 75 E C 1.793 178.419 176.600 0.044 0.000 0.988 75 E CA 0.854 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 0.299 nan 8.360 nan 0.000 0.466 76 G N 0.070 108.918 108.800 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 -0.190 44.954 45.100 0.073 0.000 1.190 76 G HN 0.070 nan 8.290 nan 0.000 0.600 77 V N -0.638 119.317 119.914 0.068 0.000 0.620 77 V HA -0.373 3.747 4.120 -0.000 0.000 0.092 77 V C 1.678 177.817 176.094 0.076 0.000 1.598 77 V CA 2.689 65.026 62.300 0.061 0.000 3.316 77 V CB -1.261 30.591 31.823 0.048 0.000 0.589 77 V HN 0.496 nan 8.190 nan 0.000 0.601 78 E N -0.942 119.308 120.200 0.083 0.000 3.931 78 E HA 0.465 4.815 4.350 -0.000 0.000 0.213 78 E C -0.289 176.376 176.600 0.107 0.000 1.154 78 E CA -0.104 56.346 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 0.534 nan 8.360 nan 0.000 0.546 79 R N 0.130 120.691 120.500 0.101 0.000 2.534 79 R HA -0.037 4.303 4.340 -0.000 0.000 0.330 79 R C -0.685 175.751 176.300 0.226 0.000 1.000 79 R CA 0.077 56.262 56.100 0.142 0.000 0.702 79 R CB -2.811 27.567 30.300 0.131 0.000 2.044 79 R HN 0.182 nan 8.270 nan 0.000 0.463 80 V N 3.120 123.155 119.914 0.201 0.000 2.973 80 V HA 0.801 4.921 4.120 -0.000 0.000 0.314 80 V C 0.481 176.799 176.094 0.374 0.000 1.066 80 V CA -0.236 62.168 62.300 0.173 0.000 1.021 80 V CB 1.412 33.269 31.823 0.057 0.000 1.076 80 V HN 0.516 nan 8.190 nan 0.000 0.462 81 F N 0.225 120.199 119.950 0.041 0.000 3.098 81 F HA 0.495 5.022 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 -2.565 55.478 58.000 0.072 0.000 1.220 81 F CB -0.504 38.543 39.000 0.078 0.000 2.443 81 F HN 0.255 nan 8.300 nan 0.000 0.632 82 P HA -0.153 nan 4.420 nan 0.000 0.198 82 P C -0.111 177.245 177.300 0.093 0.000 0.910 82 P CA 0.959 64.085 63.100 0.043 0.000 1.202 82 P CB -0.340 31.397 31.700 0.061 0.000 1.231 83 F N 2.783 122.693 119.950 -0.067 0.000 2.403 83 F HA 0.394 4.921 4.527 0.000 0.000 0.320 83 F C 0.588 176.423 175.800 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 0.211 nan 8.300 nan 0.000 0.565 84 A N 3.537 125.673 122.820 -1.140 0.000 2.376 84 A HA 0.251 4.571 4.320 -0.000 0.000 0.298 84 A C 1.046 178.473 177.584 -0.261 0.000 1.271 84 A CA 0.356 52.028 52.037 -0.608 0.000 0.926 84 A CB 0.125 18.761 19.000 -0.606 0.000 1.141 84 A HN 0.942 nan 8.150 nan 0.000 0.539 85 S N 3.015 118.772 115.700 0.095 0.000 2.400 85 S HA -0.030 4.440 4.470 -0.000 0.000 0.232 85 S C -1.375 173.314 174.600 0.150 0.000 1.025 85 S CA 1.022 59.324 58.200 0.170 0.000 0.993 85 S CB -0.793 62.487 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 0.274 86 P C -1.083 176.252 177.300 0.058 0.000 1.504 86 P CA -0.167 63.004 63.100 0.117 0.000 1.011 86 P CB 0.969 32.745 31.700 0.127 0.000 1.366 87 L N 3.224 124.502 121.223 0.091 0.000 2.582 87 L HA 0.350 4.690 4.340 -0.000 0.000 0.257 87 L C -0.437 176.499 176.870 0.111 0.000 0.974 87 L CA -0.585 54.317 54.840 0.102 0.000 0.851 87 L CB 2.294 44.450 42.059 0.163 0.000 1.424 87 L HN -0.050 nan 8.230 nan 0.000 0.412 88 V N 2.378 122.350 119.914 0.098 0.000 2.940 88 V HA 0.449 4.569 4.120 -0.000 0.000 0.366 88 V C 0.078 176.225 176.094 0.089 0.000 1.353 88 V CA -0.145 62.206 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 -1.037 174.549 175.510 0.127 0.000 1.530 89 N CA 0.039 53.155 53.050 0.111 0.000 0.772 89 N CB 1.049 39.603 38.487 0.112 0.000 1.220 89 N HN 0.555 nan 8.380 nan 0.000 0.508 90 Q N 0.183 120.046 119.800 0.105 0.000 2.666 90 Q HA 0.160 4.500 4.340 -0.000 0.000 0.276 90 Q C -1.790 174.251 176.000 0.069 0.000 0.952 90 Q CA -0.515 55.339 55.803 0.083 0.000 0.850 90 Q CB 0.754 29.558 28.738 0.110 0.000 1.512 90 Q HN -0.098 nan 8.270 nan 0.000 0.395 91 V N 1.830 121.777 119.914 0.056 0.000 2.655 91 V HA 0.142 4.262 4.120 -0.000 0.000 0.300 91 V C 0.957 177.070 176.094 0.032 0.000 1.044 91 V CA 0.786 63.114 62.300 0.047 0.000 1.095 91 V CB 1.114 32.965 31.823 0.045 0.000 0.952 91 V HN 0.884 nan 8.190 nan 0.000 0.485 92 T N 7.095 121.663 114.554 0.024 0.000 4.219 92 T HA 0.283 4.633 4.350 -0.000 0.000 0.263 92 T C 0.419 175.122 174.700 0.005 0.000 1.217 92 T CA -0.244 61.867 62.100 0.018 0.000 1.145 92 T CB -1.981 66.896 68.868 0.016 0.000 1.298 92 T HN 0.696 nan 8.240 nan 0.000 0.999 93 I N 1.368 121.940 120.570 0.004 0.000 2.977 93 I HA -0.263 3.907 4.170 -0.000 0.000 0.177 93 I C -0.508 175.600 176.117 -0.014 0.000 0.940 93 I CA 0.292 61.588 61.300 -0.006 0.000 2.543 93 I CB -1.167 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 0.861 120.764 119.914 -0.018 0.000 3.216 94 V HA 0.806 4.926 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 -0.175 62.112 62.300 -0.021 0.000 1.048 94 V CB 1.920 33.729 31.823 -0.023 0.000 1.081 94 V HN 1.222 nan 8.190 nan 0.000 0.442 95 E N 1.793 121.979 120.200 -0.023 0.000 2.343 95 E HA 0.826 5.176 4.350 -0.000 0.000 0.286 95 E C -1.084 175.502 176.600 -0.024 0.000 0.915 95 E CA -1.102 55.282 56.400 -0.027 0.000 0.784 95 E CB 2.942 32.627 29.700 -0.026 0.000 1.251 95 E HN 0.614 nan 8.360 nan 0.000 0.407 96 R N 1.643 122.127 120.500 -0.026 0.000 2.634 96 R HA 0.640 4.980 4.340 -0.000 0.000 0.263 96 R C -1.467 174.819 176.300 -0.023 0.000 1.060 96 R CA 0.584 56.671 56.100 -0.022 0.000 0.898 96 R CB 2.045 32.335 30.300 -0.017 0.000 1.253 96 R HN 1.116 nan 8.270 nan 0.000 0.461 97 G N 3.155 111.943 108.800 -0.021 0.000 3.438 97 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.684 97 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.684 97 G C -0.293 174.593 174.900 -0.024 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 2.201 122.590 120.400 -0.019 0.000 2.280 98 K HA 0.197 4.517 4.320 -0.000 0.000 0.202 98 K C 1.539 178.125 176.600 -0.024 0.000 1.047 98 K CA 1.851 58.126 56.287 -0.020 0.000 0.942 98 K CB -0.518 31.973 32.500 -0.015 0.000 0.739 98 K HN 2.431 nan 8.250 nan 0.000 0.457 99 V N -0.617 119.282 119.914 -0.024 0.000 3.726 99 V HA -0.228 3.892 4.120 -0.000 0.000 0.523 99 V C -1.070 175.009 176.094 -0.024 0.000 0.682 99 V CA 0.693 62.978 62.300 -0.026 0.000 2.072 99 V CB -0.929 30.871 31.823 -0.038 0.000 2.478 99 V HN 0.324 nan 8.190 nan 0.000 0.514 100 R N 4.925 125.413 120.500 -0.019 0.000 2.210 100 R HA 0.556 4.896 4.340 -0.000 0.000 0.338 100 R C 0.733 177.021 176.300 -0.020 0.000 1.062 100 R CA 0.023 56.114 56.100 -0.016 0.000 0.902 100 R CB 0.951 31.244 30.300 -0.011 0.000 1.050 100 R HN 0.982 nan 8.270 nan 0.000 0.461 101 R N 1.885 122.371 120.500 -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 -0.430 55.651 56.100 -0.031 0.000 0.880 101 R CB 1.458 31.733 30.300 -0.042 0.000 1.077 101 R HN 0.498 nan 8.270 nan 0.000 0.454 102 A N 3.612 126.420 122.820 -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 0.756 nan 8.150 nan 0.000 0.457 103 K N -3.063 117.327 120.400 -0.016 0.000 2.538 103 K HA 0.431 4.751 4.320 -0.000 0.000 0.215 103 K C -0.716 175.862 176.600 -0.037 0.000 1.345 103 K CA -0.051 56.225 56.287 -0.019 0.000 0.985 103 K CB 0.201 32.698 32.500 -0.004 0.000 1.116 103 K HN 0.375 nan 8.250 nan 0.000 0.582 104 L N -1.064 120.129 121.223 -0.051 0.000 0.596 104 L HA -0.292 4.048 4.340 -0.000 0.000 0.356 104 L C 0.139 176.971 176.870 -0.064 0.000 0.994 104 L CA 1.366 56.154 54.840 -0.087 0.000 1.223 104 L CB -1.290 40.697 42.059 -0.121 0.000 0.044 104 L HN 0.251 nan 8.230 nan 0.000 0.093 105 Y N -2.134 118.021 120.300 -0.241 0.000 2.918 105 Y HA -0.320 4.230 4.550 -0.000 0.000 0.464 105 Y C 0.667 176.419 175.900 -0.246 0.000 1.212 105 Y CA 1.147 59.043 58.100 -0.340 0.000 2.442 105 Y CB -1.092 36.965 38.460 -0.670 0.000 1.248 105 Y HN 0.740 nan 8.280 nan 0.000 0.636 106 Y N -0.095 120.363 120.300 0.264 0.000 2.158 106 Y HA 0.449 4.999 4.550 -0.000 0.000 0.365 106 Y C 1.257 177.190 175.900 0.055 0.000 1.301 106 Y CA -0.083 58.079 58.100 0.104 0.000 1.735 106 Y CB -0.126 38.371 38.460 0.061 0.000 1.509 106 Y HN 0.620 nan 8.280 nan 0.000 0.657 107 L N -2.569 118.846 121.223 0.319 0.000 1.665 107 L HA 0.122 4.462 4.340 -0.000 0.000 0.152 107 L C 1.205 178.151 176.870 0.126 0.000 1.320 107 L CA 0.190 55.144 54.840 0.189 0.000 1.147 107 L CB 0.279 42.398 42.059 0.100 0.000 2.398 107 L HN 0.741 nan 8.230 nan 0.000 0.483 108 R N -0.154 120.398 120.500 0.087 0.000 3.702 108 R HA -0.223 4.117 4.340 -0.000 0.000 0.318 108 R C 0.311 176.631 176.300 0.034 0.000 0.704 108 R CA 2.041 58.166 56.100 0.042 0.000 1.693 108 R CB -1.669 28.636 30.300 0.008 0.000 1.795 108 R HN 0.396 nan 8.270 nan 0.000 0.489 109 E N 0.814 121.037 120.200 0.039 0.000 2.605 109 E HA 0.435 4.785 4.350 -0.000 0.000 0.255 109 E C 1.219 177.838 176.600 0.031 0.000 1.369 109 E CA 0.215 56.633 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 0.183 nan 8.360 nan 0.000 0.605 110 L N 0.607 121.846 121.223 0.026 0.000 6.963 110 L HA -0.410 3.930 4.340 -0.000 0.000 0.053 110 L C 0.072 176.958 176.870 0.027 0.000 1.740 110 L CA 2.200 57.055 54.840 0.025 0.000 1.613 110 L CB -0.397 41.677 42.059 0.026 0.000 2.780 110 L HN 0.824 nan 8.230 nan 0.000 1.092 111 R N -0.315 120.202 120.500 0.029 0.000 3.188 111 R HA -0.077 4.263 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 1.211 57.329 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 0.031 108.850 108.800 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 0.170 175.086 174.900 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 1.571 121.987 120.400 0.025 0.000 2.745 113 K HA 0.584 4.904 4.320 -0.000 0.000 0.223 113 K C 1.936 178.550 176.600 0.024 0.000 1.057 113 K CA 0.238 56.539 56.287 0.022 0.000 1.217 113 K CB 0.839 33.351 32.500 0.020 0.000 0.993 113 K HN 0.341 nan 8.250 nan 0.000 0.478 114 A N 2.086 124.923 122.820 0.029 0.000 1.844 114 A HA -0.142 4.178 4.320 -0.000 0.000 0.214 114 A C 1.806 179.406 177.584 0.026 0.000 1.217 114 A CA 2.314 54.370 52.037 0.032 0.000 0.644 114 A CB -0.820 18.203 19.000 0.039 0.000 0.850 114 A HN 0.488 nan 8.150 nan 0.000 0.456 115 A N -2.907 119.927 122.820 0.024 0.000 4.974 115 A HA -0.364 3.956 4.320 -0.000 0.000 0.339 115 A C 1.828 179.424 177.584 0.019 0.000 1.785 115 A CA 3.423 55.472 52.037 0.019 0.000 0.707 115 A CB -1.336 17.674 19.000 0.016 0.000 1.430 115 A HN 1.049 nan 8.150 nan 0.000 0.398 116 R N -1.399 119.111 120.500 0.018 0.000 4.379 116 R HA 0.302 4.642 4.340 -0.000 0.000 0.112 116 R C 0.353 176.663 176.300 0.016 0.000 0.659 116 R CA 0.622 56.731 56.100 0.016 0.000 1.167 116 R CB -0.075 30.233 30.300 0.013 0.000 1.572 116 R HN 0.805 nan 8.270 nan 0.000 0.426 117 I N 4.773 125.351 120.570 0.014 0.000 2.710 117 I HA 0.036 4.206 4.170 -0.000 0.000 0.307 117 I C -0.324 175.802 176.117 0.014 0.000 1.175 117 I CA 0.729 62.036 61.300 0.012 0.000 2.125 117 I CB -0.007 37.999 38.000 0.010 0.000 1.576 117 I HN -0.061 nan 8.210 nan 0.000 0.995 118 K N 3.044 123.454 120.400 0.016 0.000 3.218 118 K HA 0.125 4.445 4.320 -0.000 0.000 0.187 118 K C 0.492 177.104 176.600 0.020 0.000 1.186 118 K CA -0.004 56.294 56.287 0.018 0.000 0.827 118 K CB 1.040 33.554 32.500 0.023 0.000 1.083 118 K HN 0.452 nan 8.250 nan 0.000 0.583 119 S N -0.537 115.172 115.700 0.016 0.000 2.444 119 S HA 0.080 4.550 4.470 -0.000 0.000 0.223 119 S C 0.579 175.186 174.600 0.011 0.000 1.054 119 S CA 0.841 59.051 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 0.300 nan 8.310 nan 0.000 0.527 120 D N -0.149 120.254 120.400 0.006 0.000 4.239 120 D HA 0.314 4.954 4.640 -0.000 0.000 0.242 120 D C -0.663 175.636 176.300 -0.002 0.000 1.453 120 D CA -0.168 53.832 54.000 -0.000 0.000 0.841 120 D CB 0.181 40.979 40.800 -0.002 0.000 1.362 120 D HN 0.323 nan 8.370 nan 0.000 0.855 121 R N -0.416 120.084 120.500 -0.000 0.000 2.752 121 R HA 0.776 5.116 4.340 -0.000 0.000 0.271 121 R C -1.478 174.823 176.300 0.001 0.000 1.026 121 R CA -1.134 54.966 56.100 -0.001 0.000 0.901 121 R CB 2.190 32.490 30.300 0.001 0.000 1.243 121 R HN -0.044 nan 8.270 nan 0.000 0.463 122 S N 0.352 116.052 115.700 0.000 0.000 2.333 122 S HA 0.377 4.847 4.470 -0.000 0.000 0.208 122 S C -0.637 173.964 174.600 0.002 0.000 0.911 122 S CA -0.440 57.762 58.200 0.003 0.000 1.075 122 S CB 0.527 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 1.786 122.289 120.500 0.004 0.000 4.109 123 R HA 0.277 4.617 4.340 -0.000 0.000 0.101 123 R C 0.248 176.551 176.300 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 0.013 119.930 119.914 0.005 0.000 3.786 124 V HA -0.317 3.803 4.120 -0.000 0.000 0.539 124 V C 0.214 176.311 176.094 0.005 0.000 0.682 124 V CA 1.471 63.774 62.300 0.005 0.000 2.102 124 V CB -0.223 31.604 31.823 0.007 0.000 2.498 124 V HN 0.559 nan 8.190 nan 0.000 0.520 125 M N 0.942 120.545 119.600 0.005 0.000 2.371 125 M HA 0.394 4.874 4.480 -0.000 0.000 0.246 125 M C 0.575 176.878 176.300 0.005 0.000 1.103 125 M CA 0.444 55.747 55.300 0.004 0.000 1.010 125 M CB -0.050 32.552 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