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 1q7s_1_A DATA FIRST_RESID 63 DATA SEQUENCE GEYKMILVVR NDLKMGKGKV AAQCSHAAVS AYKQIQRRNP EMLKQWEYCG DATA SEQUENCE QPKVVVKAPD EETLIALLAH AKMLGLTVSL IQDAGRTQIA PGSQTVLGIG DATA SEQUENCE PGPADLIDKV TGHLKLY 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 63 G HA2 0.000 nan 3.960 nan 0.000 0.244 63 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 63 G C 0.000 175.005 174.900 0.176 0.000 0.946 63 G CA 0.000 45.173 45.100 0.122 0.000 0.502 64 E N -0.229 119.980 120.200 0.016 0.000 2.283 64 E HA 0.519 4.869 4.350 -0.000 0.000 0.278 64 E C -1.221 175.332 176.600 -0.077 0.000 1.027 64 E CA 0.033 56.481 56.400 0.081 0.000 0.843 64 E CB 1.335 31.062 29.700 0.046 0.000 1.062 64 E HN 0.359 nan 8.360 nan 0.000 0.401 65 Y N 1.136 121.527 120.300 0.151 0.000 2.462 65 Y HA 0.384 4.934 4.550 0.000 0.000 0.346 65 Y C 0.603 176.696 175.900 0.321 0.000 0.976 65 Y CA -0.769 57.450 58.100 0.198 0.000 1.044 65 Y CB 1.863 40.468 38.460 0.242 0.000 1.230 65 Y HN 0.357 nan 8.280 nan 0.000 0.455 66 K N 1.448 122.061 120.400 0.355 0.000 2.556 66 K HA 0.745 5.065 4.320 -0.000 0.000 0.289 66 K C -1.861 174.795 176.600 0.094 0.000 1.040 66 K CA -1.112 55.394 56.287 0.366 0.000 0.894 66 K CB 2.776 35.415 32.500 0.232 0.000 1.547 66 K HN 0.694 nan 8.250 nan 0.000 0.417 67 M N 2.030 121.721 119.600 0.152 0.000 2.326 67 M HA 0.429 4.909 4.480 -0.000 0.000 0.306 67 M C -1.743 174.583 176.300 0.045 0.000 1.054 67 M CA -0.995 54.289 55.300 -0.026 0.000 0.922 67 M CB 1.517 34.064 32.600 -0.090 0.000 1.632 67 M HN 0.605 nan 8.290 nan 0.000 0.436 68 I N 5.811 126.376 120.570 -0.009 0.000 2.441 68 I HA 0.435 4.605 4.170 -0.000 0.000 0.295 68 I C -0.903 175.207 176.117 -0.012 0.000 0.994 68 I CA -0.705 60.595 61.300 0.001 0.000 1.144 68 I CB 1.744 39.732 38.000 -0.020 0.000 1.314 68 I HN 0.764 nan 8.210 nan 0.000 0.445 69 L N 6.458 127.680 121.223 -0.003 0.000 2.298 69 L HA 0.478 4.818 4.340 -0.000 0.000 0.284 69 L C -0.437 176.408 176.870 -0.041 0.000 1.013 69 L CA -0.769 54.060 54.840 -0.019 0.000 0.824 69 L CB 1.724 43.778 42.059 -0.009 0.000 1.221 69 L HN 0.190 nan 8.230 nan 0.000 0.418 70 V N 4.491 124.376 119.914 -0.049 0.000 2.364 70 V HA 0.304 4.424 4.120 -0.000 0.000 0.272 70 V C 0.262 176.308 176.094 -0.079 0.000 1.036 70 V CA -0.635 61.630 62.300 -0.058 0.000 0.880 70 V CB 1.599 33.396 31.823 -0.044 0.000 0.991 70 V HN 0.402 nan 8.190 nan 0.000 0.460 71 V N 5.473 125.316 119.914 -0.118 0.000 2.439 71 V HA 0.399 4.519 4.120 -0.000 0.000 0.282 71 V C 0.624 176.664 176.094 -0.090 0.000 1.039 71 V CA -0.786 61.420 62.300 -0.157 0.000 0.913 71 V CB 1.483 33.095 31.823 -0.352 0.000 0.983 71 V HN 0.772 nan 8.190 nan 0.000 0.460 72 R N 3.446 123.907 120.500 -0.066 0.000 2.288 72 R HA 0.110 4.450 4.340 -0.000 0.000 0.330 72 R C 1.272 177.561 176.300 -0.019 0.000 1.069 72 R CA -0.057 56.025 56.100 -0.030 0.000 0.941 72 R CB 0.116 30.404 30.300 -0.020 0.000 0.998 72 R HN 0.810 nan 8.270 nan 0.000 0.452 73 N N 2.578 121.279 118.700 0.002 0.000 2.188 73 N HA -0.170 4.570 4.740 -0.000 0.000 0.184 73 N C 0.609 176.134 175.510 0.024 0.000 1.018 73 N CA 1.376 54.441 53.050 0.024 0.000 0.858 73 N CB 0.228 38.738 38.487 0.038 0.000 0.989 73 N HN 0.615 nan 8.380 nan 0.000 0.426 74 D N 0.631 121.041 120.400 0.017 0.000 2.392 74 D HA -0.118 4.522 4.640 -0.000 0.000 0.228 74 D C 1.866 178.174 176.300 0.014 0.000 1.003 74 D CA 0.305 54.314 54.000 0.016 0.000 0.917 74 D CB -0.512 40.297 40.800 0.014 0.000 0.890 74 D HN 0.375 nan 8.370 nan 0.000 0.532 75 L N -0.628 120.601 121.223 0.011 0.000 2.446 75 L HA 0.049 4.389 4.340 -0.000 0.000 0.219 75 L C 0.539 177.418 176.870 0.016 0.000 1.116 75 L CA -0.061 54.785 54.840 0.010 0.000 0.844 75 L CB -0.231 41.830 42.059 0.003 0.000 0.970 75 L HN -0.144 nan 8.230 nan 0.000 0.457 76 K N 0.702 121.116 120.400 0.023 0.000 3.150 76 K HA -0.178 4.142 4.320 -0.000 0.000 0.267 76 K C -0.124 176.497 176.600 0.034 0.000 1.028 76 K CA 0.964 57.271 56.287 0.033 0.000 0.753 76 K CB -1.868 30.648 32.500 0.027 0.000 1.288 76 K HN 0.384 nan 8.250 nan 0.000 0.473 77 M N 0.243 119.862 119.600 0.032 0.000 2.243 77 M HA 0.134 4.614 4.480 -0.000 0.000 0.341 77 M C 1.486 177.820 176.300 0.056 0.000 1.130 77 M CA 0.508 55.826 55.300 0.030 0.000 1.162 77 M CB 0.613 33.217 32.600 0.007 0.000 1.497 77 M HN 0.303 nan 8.290 nan 0.000 0.456 78 G N 1.448 110.278 108.800 0.049 0.000 2.606 78 G HA2 0.148 4.107 3.960 -0.000 0.000 0.252 78 G HA3 0.148 4.107 3.960 -0.000 0.000 0.252 78 G C 0.750 175.701 174.900 0.086 0.000 1.206 78 G CA -0.672 44.464 45.100 0.060 0.000 0.861 78 G HN 0.953 nan 8.290 nan 0.000 0.561 79 K N -0.113 120.347 120.400 0.100 0.000 2.074 79 K HA -0.092 4.228 4.320 -0.000 0.000 0.209 79 K C 2.228 178.881 176.600 0.089 0.000 1.048 79 K CA 1.599 57.966 56.287 0.133 0.000 0.926 79 K CB -0.516 32.034 32.500 0.084 0.000 0.713 79 K HN 0.451 nan 8.250 nan 0.000 0.444 80 G N 1.831 110.661 108.800 0.049 0.000 2.402 80 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 80 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 80 G C 1.550 176.456 174.900 0.010 0.000 1.162 80 G CA 0.815 45.930 45.100 0.025 0.000 0.777 80 G HN 0.400 nan 8.290 nan 0.000 0.539 81 K N 0.096 120.505 120.400 0.015 0.000 2.057 81 K HA -0.025 4.295 4.320 -0.000 0.000 0.206 81 K C 2.557 179.147 176.600 -0.017 0.000 1.050 81 K CA 1.159 57.447 56.287 0.002 0.000 0.935 81 K CB -0.236 32.272 32.500 0.012 0.000 0.715 81 K HN 0.161 nan 8.250 nan 0.000 0.439 82 V N 1.443 121.350 119.914 -0.013 0.000 2.287 82 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 82 V C 2.457 178.512 176.094 -0.065 0.000 1.053 82 V CA 2.044 64.298 62.300 -0.077 0.000 1.027 82 V CB -0.792 30.948 31.823 -0.138 0.000 0.646 82 V HN 0.512 nan 8.190 nan 0.000 0.447 83 A N -0.070 122.744 122.820 -0.010 0.000 1.908 83 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 83 A C 2.417 179.961 177.584 -0.067 0.000 1.181 83 A CA 2.304 54.334 52.037 -0.012 0.000 0.627 83 A CB -0.783 18.224 19.000 0.013 0.000 0.818 83 A HN 0.592 nan 8.150 nan 0.000 0.445 84 A N -1.274 121.490 122.820 -0.094 0.000 1.873 84 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 84 A C 2.117 179.528 177.584 -0.288 0.000 1.186 84 A CA 1.608 53.523 52.037 -0.204 0.000 0.616 84 A CB -0.452 18.446 19.000 -0.170 0.000 0.823 84 A HN 0.479 nan 8.150 nan 0.000 0.442 85 Q N -0.504 119.227 119.800 -0.116 0.000 2.124 85 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 85 Q C 2.363 178.358 176.000 -0.008 0.000 0.977 85 Q CA 1.574 57.378 55.803 0.001 0.000 0.850 85 Q CB -1.083 27.663 28.738 0.014 0.000 0.901 85 Q HN 0.722 nan 8.270 nan 0.000 0.429 86 C N 0.374 119.643 119.300 -0.052 0.000 2.425 86 C HA -0.056 4.404 4.460 -0.000 0.000 0.277 86 C C 2.960 177.946 174.990 -0.007 0.000 1.280 86 C CA 0.863 59.864 59.018 -0.029 0.000 1.744 86 C CB -0.872 26.846 27.740 -0.037 0.000 1.989 86 C HN 0.480 nan 8.230 nan 0.000 0.491 87 S N -0.460 115.207 115.700 -0.055 0.000 2.383 87 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 87 S C 1.663 176.268 174.600 0.007 0.000 1.026 87 S CA 1.124 59.295 58.200 -0.049 0.000 0.981 87 S CB -0.450 62.681 63.200 -0.114 0.000 0.818 87 S HN 0.655 nan 8.310 nan 0.000 0.472 88 H N 1.683 120.757 119.070 0.007 0.000 2.319 88 H HA 0.031 4.587 4.556 -0.000 0.000 0.299 88 H C 2.519 177.853 175.328 0.010 0.000 1.092 88 H CA 1.407 57.459 56.048 0.007 0.000 1.302 88 H CB -0.912 28.849 29.762 -0.001 0.000 1.373 88 H HN 0.428 nan 8.280 nan 0.000 0.497 89 A N 1.047 123.952 122.820 0.141 0.000 1.902 89 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 89 A C 2.711 180.332 177.584 0.063 0.000 1.181 89 A CA 1.948 54.027 52.037 0.071 0.000 0.623 89 A CB -0.885 18.137 19.000 0.036 0.000 0.818 89 A HN 0.452 nan 8.150 nan 0.000 0.443 90 A N -0.584 122.281 122.820 0.075 0.000 1.877 90 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 90 A C 2.236 179.902 177.584 0.136 0.000 1.186 90 A CA 1.830 53.929 52.037 0.103 0.000 0.620 90 A CB -0.968 18.107 19.000 0.125 0.000 0.822 90 A HN 0.402 nan 8.150 nan 0.000 0.443 91 V N -0.040 119.945 119.914 0.118 0.000 2.343 91 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 91 V C 2.799 178.980 176.094 0.146 0.000 1.051 91 V CA 2.301 64.678 62.300 0.127 0.000 1.036 91 V CB -0.843 31.036 31.823 0.094 0.000 0.654 91 V HN 0.563 nan 8.190 nan 0.000 0.451 92 S N 0.386 116.147 115.700 0.101 0.000 2.359 92 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 92 S C 2.236 176.865 174.600 0.048 0.000 1.035 92 S CA 1.531 59.770 58.200 0.064 0.000 1.018 92 S CB -0.560 62.662 63.200 0.036 0.000 0.876 92 S HN 0.658 nan 8.310 nan 0.000 0.448 93 A N 0.396 123.235 122.820 0.032 0.000 1.933 93 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 93 A C 1.948 179.512 177.584 -0.033 0.000 1.175 93 A CA 1.573 53.590 52.037 -0.035 0.000 0.628 93 A CB -0.958 17.988 19.000 -0.090 0.000 0.814 93 A HN 0.584 nan 8.150 nan 0.000 0.444 94 Y N 0.490 120.762 120.300 -0.046 0.000 2.128 94 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 94 Y C 2.424 178.327 175.900 0.006 0.000 1.154 94 Y CA 2.457 60.562 58.100 0.007 0.000 1.149 94 Y CB -0.222 38.301 38.460 0.105 0.000 0.976 94 Y HN 0.297 nan 8.280 nan 0.000 0.505 95 K N -0.097 120.402 120.400 0.165 0.000 2.032 95 K HA -0.272 4.047 4.320 -0.000 0.000 0.209 95 K C 2.249 178.823 176.600 -0.043 0.000 1.048 95 K CA 1.963 58.295 56.287 0.076 0.000 0.927 95 K CB -0.225 32.336 32.500 0.101 0.000 0.712 95 K HN 0.485 nan 8.250 nan 0.000 0.441 96 Q N 0.218 119.990 119.800 -0.046 0.000 2.002 96 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 96 Q C 2.140 178.073 176.000 -0.112 0.000 0.988 96 Q CA 1.458 57.220 55.803 -0.069 0.000 0.843 96 Q CB -0.117 28.583 28.738 -0.064 0.000 0.908 96 Q HN 0.338 nan 8.270 nan 0.000 0.420 97 I N 1.118 121.591 120.570 -0.162 0.000 2.335 97 I HA -0.297 3.873 4.170 -0.000 0.000 0.251 97 I C 2.324 178.312 176.117 -0.215 0.000 1.129 97 I CA 1.583 62.766 61.300 -0.194 0.000 1.402 97 I CB -0.761 37.086 38.000 -0.255 0.000 1.069 97 I HN 0.413 nan 8.210 nan 0.000 0.424 98 Q N 0.283 119.909 119.800 -0.290 0.000 2.119 98 Q HA -0.225 4.115 4.340 -0.000 0.000 0.201 98 Q C 2.309 178.223 176.000 -0.143 0.000 0.972 98 Q CA 1.275 56.914 55.803 -0.274 0.000 0.847 98 Q CB -0.084 28.446 28.738 -0.346 0.000 0.903 98 Q HN 0.349 nan 8.270 nan 0.000 0.433 99 R N -0.557 119.877 120.500 -0.110 0.000 2.275 99 R HA 0.028 4.368 4.340 -0.000 0.000 0.199 99 R C 1.360 177.623 176.300 -0.061 0.000 0.989 99 R CA 0.504 56.564 56.100 -0.067 0.000 1.016 99 R CB 0.335 30.607 30.300 -0.047 0.000 0.918 99 R HN 0.130 nan 8.270 nan 0.000 0.473 100 R N -1.667 118.788 120.500 -0.075 0.000 2.383 100 R HA 0.187 4.527 4.340 -0.000 0.000 0.205 100 R C 0.150 176.414 176.300 -0.061 0.000 0.875 100 R CA 0.297 56.360 56.100 -0.061 0.000 1.039 100 R CB 0.612 30.877 30.300 -0.058 0.000 1.267 100 R HN 0.028 nan 8.270 nan 0.000 0.635 101 N N 0.348 119.001 118.700 -0.079 0.000 2.716 101 N HA 0.163 4.902 4.740 -0.000 0.000 0.245 101 N C -2.486 172.968 175.510 -0.093 0.000 1.495 101 N CA -1.298 51.709 53.050 -0.072 0.000 0.759 101 N CB 1.297 39.747 38.487 -0.061 0.000 1.261 101 N HN -0.220 nan 8.380 nan 0.000 0.515 102 P HA -0.201 nan 4.420 nan 0.000 0.217 102 P C 1.046 178.280 177.300 -0.109 0.000 1.151 102 P CA 1.119 64.159 63.100 -0.101 0.000 0.849 102 P CB 0.343 31.998 31.700 -0.075 0.000 0.787 103 E N -1.162 118.982 120.200 -0.093 0.000 2.051 103 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 103 E C 1.954 178.462 176.600 -0.154 0.000 0.991 103 E CA 1.149 57.485 56.400 -0.107 0.000 0.799 103 E CB -0.841 28.819 29.700 -0.067 0.000 0.748 103 E HN 0.290 nan 8.360 nan 0.000 0.449 104 M N 0.251 119.773 119.600 -0.131 0.000 2.213 104 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 104 M C 2.141 178.345 176.300 -0.160 0.000 1.062 104 M CA 0.845 56.042 55.300 -0.171 0.000 1.105 104 M CB 0.017 32.583 32.600 -0.057 0.000 1.385 104 M HN 0.120 nan 8.290 nan 0.000 0.417 105 L N 0.857 122.011 121.223 -0.116 0.000 1.989 105 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 105 L C 1.990 178.837 176.870 -0.038 0.000 1.071 105 L CA 2.031 56.846 54.840 -0.042 0.000 0.749 105 L CB -0.722 41.256 42.059 -0.135 0.000 0.890 105 L HN 0.222 nan 8.230 nan 0.000 0.431 106 K N -1.041 119.248 120.400 -0.186 0.000 2.063 106 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 106 K C 2.139 178.427 176.600 -0.520 0.000 1.048 106 K CA 1.371 57.431 56.287 -0.379 0.000 0.928 106 K CB -0.309 31.946 32.500 -0.408 0.000 0.713 106 K HN 0.380 nan 8.250 nan 0.000 0.442 107 Q N -0.159 119.405 119.800 -0.394 0.000 2.124 107 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 107 Q C 1.777 177.657 176.000 -0.201 0.000 0.977 107 Q CA 1.258 56.822 55.803 -0.398 0.000 0.850 107 Q CB -0.254 27.961 28.738 -0.872 0.000 0.901 107 Q HN 0.483 nan 8.270 nan 0.000 0.429 108 W N 2.014 123.131 121.300 -0.305 0.000 2.381 108 W HA -0.114 4.546 4.660 -0.000 0.000 0.301 108 W C 1.615 178.130 176.519 -0.007 0.000 1.205 108 W CA 1.471 58.782 57.345 -0.057 0.000 1.285 108 W CB -0.085 29.367 29.460 -0.014 0.000 1.133 108 W HN 0.164 nan 8.180 nan 0.000 0.521 109 E N -1.264 118.864 120.200 -0.120 0.000 2.150 109 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 109 E C 2.072 178.619 176.600 -0.090 0.000 0.985 109 E CA 1.488 57.733 56.400 -0.259 0.000 0.814 109 E CB -0.766 28.833 29.700 -0.168 0.000 0.752 109 E HN 0.452 nan 8.360 nan 0.000 0.466 110 Y N -0.237 120.011 120.300 -0.086 0.000 2.274 110 Y HA -0.214 4.336 4.550 -0.000 0.000 0.290 110 Y C 2.218 178.089 175.900 -0.049 0.000 1.145 110 Y CA 0.090 58.155 58.100 -0.057 0.000 1.203 110 Y CB 0.051 38.490 38.460 -0.036 0.000 0.984 110 Y HN 0.148 nan 8.280 nan 0.000 0.533 111 C N -0.120 119.255 119.300 0.125 0.000 2.576 111 C HA 0.246 4.706 4.460 -0.000 0.000 0.267 111 C C 1.693 176.670 174.990 -0.021 0.000 1.364 111 C CA 0.833 59.901 59.018 0.084 0.000 1.723 111 C CB -1.076 26.765 27.740 0.168 0.000 1.778 111 C HN 0.816 nan 8.230 nan 0.000 0.572 112 G N 1.506 110.245 108.800 -0.102 0.000 2.142 112 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.225 112 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.225 112 G C 0.309 175.001 174.900 -0.346 0.000 1.015 112 G CA 0.375 45.377 45.100 -0.165 0.000 0.716 112 G HN 0.969 nan 8.290 nan 0.000 0.508 113 Q N -2.009 117.371 119.800 -0.700 0.000 2.402 113 Q HA -0.183 4.157 4.340 -0.000 0.000 0.356 113 Q C -1.869 173.764 176.000 -0.611 0.000 1.344 113 Q CA 1.032 55.881 55.803 -1.590 0.000 1.062 113 Q CB -1.774 25.846 28.738 -1.862 0.000 1.268 113 Q HN 0.541 nan 8.270 nan 0.000 0.383 114 P HA 0.055 nan 4.420 nan 0.000 0.268 114 P C -0.752 176.753 177.300 0.341 0.000 1.205 114 P CA 0.490 63.666 63.100 0.128 0.000 0.771 114 P CB 0.728 32.508 31.700 0.135 0.000 0.858 115 K N 1.486 122.019 120.400 0.223 0.000 2.507 115 K HA 0.550 4.870 4.320 -0.000 0.000 0.251 115 K C -1.179 175.500 176.600 0.132 0.000 0.943 115 K CA -0.918 55.500 56.287 0.219 0.000 0.794 115 K CB 2.386 35.017 32.500 0.218 0.000 1.188 115 K HN 0.140 nan 8.250 nan 0.000 0.428 116 V N 2.776 122.755 119.914 0.108 0.000 2.588 116 V HA 0.349 4.469 4.120 -0.000 0.000 0.304 116 V C -0.538 175.596 176.094 0.066 0.000 1.042 116 V CA -0.981 61.367 62.300 0.080 0.000 0.877 116 V CB 2.051 33.914 31.823 0.066 0.000 0.996 116 V HN 0.478 nan 8.190 nan 0.000 0.425 117 V N 5.714 125.677 119.914 0.081 0.000 2.394 117 V HA 0.629 4.749 4.120 -0.000 0.000 0.282 117 V C 0.068 176.220 176.094 0.097 0.000 1.031 117 V CA -0.331 62.014 62.300 0.074 0.000 0.881 117 V CB 1.492 33.385 31.823 0.116 0.000 0.982 117 V HN 0.763 nan 8.190 nan 0.000 0.451 118 V N 2.621 122.558 119.914 0.039 0.000 3.155 118 V HA 0.744 4.864 4.120 -0.000 0.000 0.313 118 V C -0.602 175.502 176.094 0.016 0.000 1.162 118 V CA -1.173 61.150 62.300 0.039 0.000 1.048 118 V CB 2.202 34.016 31.823 -0.015 0.000 1.092 118 V HN 0.742 nan 8.190 nan 0.000 0.447 119 K N 0.792 121.209 120.400 0.027 0.000 2.208 119 K HA 0.886 5.206 4.320 -0.000 0.000 0.247 119 K C -0.750 175.845 176.600 -0.009 0.000 0.953 119 K CA -0.410 55.888 56.287 0.020 0.000 0.837 119 K CB 2.170 34.718 32.500 0.080 0.000 1.131 119 K HN 1.158 nan 8.250 nan 0.000 0.431 120 A N 2.292 125.108 122.820 -0.007 0.000 2.393 120 A HA 0.438 4.758 4.320 -0.000 0.000 0.306 120 A C -2.167 175.424 177.584 0.013 0.000 1.050 120 A CA -1.500 50.537 52.037 0.000 0.000 0.724 120 A CB 1.081 20.078 19.000 -0.005 0.000 1.248 120 A HN 0.495 nan 8.150 nan 0.000 0.424 121 P HA -0.060 nan 4.420 nan 0.000 0.217 121 P C -0.119 177.193 177.300 0.019 0.000 1.150 121 P CA 1.863 64.977 63.100 0.025 0.000 0.832 121 P CB -0.045 31.673 31.700 0.030 0.000 0.787 122 D N -2.951 117.460 120.400 0.017 0.000 2.768 122 D HA 0.040 4.680 4.640 -0.000 0.000 0.327 122 D C 0.823 177.129 176.300 0.011 0.000 1.302 122 D CA -0.775 53.233 54.000 0.013 0.000 0.897 122 D CB 0.165 40.974 40.800 0.014 0.000 1.420 122 D HN -0.121 nan 8.370 nan 0.000 0.494 123 E N -0.538 119.667 120.200 0.008 0.000 2.110 123 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 123 E C 1.390 177.996 176.600 0.010 0.000 0.988 123 E CA 1.085 57.489 56.400 0.006 0.000 0.804 123 E CB 0.108 29.811 29.700 0.004 0.000 0.745 123 E HN 0.468 nan 8.360 nan 0.000 0.458 124 E N 0.261 120.469 120.200 0.012 0.000 2.085 124 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 124 E C 1.883 178.497 176.600 0.022 0.000 0.994 124 E CA 1.807 58.216 56.400 0.015 0.000 0.801 124 E CB -0.205 29.503 29.700 0.014 0.000 0.743 124 E HN 0.276 nan 8.360 nan 0.000 0.453 125 T N 2.009 116.579 114.554 0.027 0.000 2.746 125 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 125 T C 2.104 176.825 174.700 0.036 0.000 1.039 125 T CA 1.248 63.372 62.100 0.040 0.000 1.142 125 T CB -0.234 68.660 68.868 0.043 0.000 0.866 125 T HN 0.157 nan 8.240 nan 0.000 0.444 126 L N 0.555 121.791 121.223 0.021 0.000 2.042 126 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 126 L C 2.490 179.371 176.870 0.018 0.000 1.076 126 L CA 1.006 55.854 54.840 0.014 0.000 0.749 126 L CB -0.650 41.410 42.059 0.002 0.000 0.893 126 L HN 0.247 nan 8.230 nan 0.000 0.432 127 I N 0.141 120.722 120.570 0.018 0.000 2.315 127 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 127 I C 2.822 178.956 176.117 0.029 0.000 1.117 127 I CA 1.442 62.753 61.300 0.018 0.000 1.404 127 I CB -1.414 36.593 38.000 0.012 0.000 1.071 127 I HN 0.168 nan 8.210 nan 0.000 0.419 128 A N 0.991 123.833 122.820 0.037 0.000 1.898 128 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 128 A C 2.388 180.025 177.584 0.087 0.000 1.181 128 A CA 1.156 53.223 52.037 0.050 0.000 0.620 128 A CB -0.750 18.278 19.000 0.048 0.000 0.819 128 A HN 0.380 nan 8.150 nan 0.000 0.442 129 L N -0.582 120.692 121.223 0.085 0.000 2.083 129 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 129 L C 2.551 179.461 176.870 0.067 0.000 1.083 129 L CA 0.693 55.589 54.840 0.094 0.000 0.752 129 L CB -0.524 41.567 42.059 0.054 0.000 0.899 129 L HN 0.405 nan 8.230 nan 0.000 0.433 130 L N 0.553 121.801 121.223 0.041 0.000 2.012 130 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 130 L C 2.668 179.561 176.870 0.039 0.000 1.073 130 L CA 2.437 57.291 54.840 0.024 0.000 0.748 130 L CB -1.244 40.823 42.059 0.013 0.000 0.891 130 L HN 0.211 nan 8.230 nan 0.000 0.431 131 A N -1.156 121.696 122.820 0.054 0.000 1.877 131 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 131 A C 2.320 179.968 177.584 0.107 0.000 1.186 131 A CA 1.682 53.753 52.037 0.057 0.000 0.620 131 A CB -1.079 17.944 19.000 0.040 0.000 0.822 131 A HN 0.741 nan 8.150 nan 0.000 0.443 132 H N -0.608 118.464 119.070 0.003 0.000 2.290 132 H HA -0.088 4.468 4.556 -0.000 0.000 0.298 132 H C 2.354 177.682 175.328 0.001 0.000 1.087 132 H CA 1.189 57.239 56.048 0.005 0.000 1.291 132 H CB -0.032 29.740 29.762 0.016 0.000 1.369 132 H HN 0.461 nan 8.280 nan 0.000 0.492 133 A N 1.359 124.205 122.820 0.044 0.000 1.908 133 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 133 A C 2.279 179.861 177.584 -0.004 0.000 1.181 133 A CA 1.616 53.624 52.037 -0.048 0.000 0.627 133 A CB -0.295 18.672 19.000 -0.055 0.000 0.818 133 A HN 0.314 nan 8.150 nan 0.000 0.445 134 K N -0.494 119.918 120.400 0.020 0.000 2.057 134 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 134 K C 1.884 178.500 176.600 0.028 0.000 1.049 134 K CA 1.470 57.766 56.287 0.015 0.000 0.931 134 K CB -0.493 32.016 32.500 0.015 0.000 0.714 134 K HN 0.615 nan 8.250 nan 0.000 0.440 135 M N 0.301 119.937 119.600 0.060 0.000 2.549 135 M HA -0.067 4.413 4.480 -0.000 0.000 0.260 135 M C 1.518 177.855 176.300 0.062 0.000 1.076 135 M CA 0.984 56.322 55.300 0.063 0.000 1.090 135 M CB -0.068 32.581 32.600 0.081 0.000 1.418 135 M HN 0.001 nan 8.290 nan 0.000 0.486 136 L N -0.776 120.479 121.223 0.053 0.000 2.640 136 L HA 0.249 4.589 4.340 -0.000 0.000 0.230 136 L C 1.188 178.058 176.870 0.001 0.000 1.123 136 L CA -0.021 54.834 54.840 0.025 0.000 0.900 136 L CB 0.039 42.094 42.059 -0.007 0.000 1.146 136 L HN 0.539 nan 8.230 nan 0.000 0.484 137 G N 0.771 109.572 108.800 0.001 0.000 2.143 137 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.248 137 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.248 137 G C 0.142 175.030 174.900 -0.020 0.000 0.991 137 G CA -0.072 45.024 45.100 -0.007 0.000 0.689 137 G HN 0.230 nan 8.290 nan 0.000 0.522 138 L N 0.923 122.128 121.223 -0.030 0.000 2.399 138 L HA 0.475 4.815 4.340 -0.000 0.000 0.266 138 L C 1.148 177.987 176.870 -0.051 0.000 1.114 138 L CA -0.635 54.176 54.840 -0.047 0.000 0.804 138 L CB 0.960 42.980 42.059 -0.065 0.000 1.146 138 L HN 0.098 nan 8.230 nan 0.000 0.451 139 T N 2.018 116.530 114.554 -0.069 0.000 2.919 139 T HA 0.372 4.722 4.350 -0.000 0.000 0.302 139 T C -0.180 174.476 174.700 -0.073 0.000 1.031 139 T CA -0.407 61.648 62.100 -0.075 0.000 1.127 139 T CB 0.946 69.750 68.868 -0.106 0.000 0.952 139 T HN 0.429 nan 8.240 nan 0.000 0.540 140 V N 0.158 120.038 119.914 -0.057 0.000 2.789 140 V HA 0.871 4.991 4.120 -0.000 0.000 0.311 140 V C -0.497 175.572 176.094 -0.041 0.000 1.073 140 V CA -0.832 61.440 62.300 -0.047 0.000 0.921 140 V CB 2.364 34.168 31.823 -0.032 0.000 1.009 140 V HN 0.768 nan 8.190 nan 0.000 0.426 141 S N 4.334 120.012 115.700 -0.037 0.000 2.647 141 S HA 0.745 5.215 4.470 -0.000 0.000 0.300 141 S C -1.055 173.534 174.600 -0.019 0.000 1.129 141 S CA -0.389 57.795 58.200 -0.026 0.000 1.029 141 S CB 1.427 64.614 63.200 -0.023 0.000 1.007 141 S HN 0.876 nan 8.310 nan 0.000 0.484 142 L N 5.002 126.215 121.223 -0.017 0.000 2.305 142 L HA 0.623 4.963 4.340 -0.000 0.000 0.284 142 L C -1.255 175.605 176.870 -0.016 0.000 1.013 142 L CA -0.516 54.315 54.840 -0.015 0.000 0.819 142 L CB 0.840 42.890 42.059 -0.014 0.000 1.227 142 L HN 0.507 nan 8.230 nan 0.000 0.417 143 I N 4.458 125.022 120.570 -0.011 0.000 2.377 143 I HA 0.412 4.582 4.170 -0.000 0.000 0.293 143 I C 0.006 176.113 176.117 -0.016 0.000 0.987 143 I CA -0.382 60.910 61.300 -0.014 0.000 1.185 143 I CB 1.541 39.551 38.000 0.018 0.000 1.341 143 I HN 0.618 nan 8.210 nan 0.000 0.455 144 Q N 3.396 123.176 119.800 -0.033 0.000 2.309 144 Q HA 0.439 4.779 4.340 -0.000 0.000 0.264 144 Q C -1.191 174.790 176.000 -0.031 0.000 1.008 144 Q CA -0.732 55.056 55.803 -0.026 0.000 0.853 144 Q CB 2.915 31.637 28.738 -0.027 0.000 1.314 144 Q HN 0.552 nan 8.270 nan 0.000 0.448 145 D N -0.150 120.244 120.400 -0.010 0.000 2.575 145 D HA 0.531 5.171 4.640 -0.000 0.000 0.236 145 D C -0.820 175.479 176.300 -0.001 0.000 1.075 145 D CA -0.520 53.480 54.000 0.000 0.000 0.860 145 D CB 1.761 42.578 40.800 0.028 0.000 1.475 145 D HN 0.497 nan 8.370 nan 0.000 0.474 146 A N 1.652 124.472 122.820 0.001 0.000 2.431 146 A HA 0.594 4.913 4.320 -0.000 0.000 0.239 146 A C 1.363 178.952 177.584 0.008 0.000 1.230 146 A CA 0.575 52.613 52.037 0.001 0.000 0.928 146 A CB -0.038 18.960 19.000 -0.004 0.000 1.006 146 A HN 1.185 nan 8.150 nan 0.000 0.520 147 G N -1.048 107.761 108.800 0.015 0.000 2.205 147 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.180 147 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.180 147 G C 0.410 175.323 174.900 0.022 0.000 1.004 147 G CA -0.021 45.090 45.100 0.017 0.000 0.670 147 G HN 0.372 nan 8.290 nan 0.000 0.496 148 R N -0.192 120.324 120.500 0.026 0.000 2.917 148 R HA 0.719 5.059 4.340 -0.000 0.000 0.220 148 R C 1.863 178.197 176.300 0.056 0.000 1.485 148 R CA 0.266 56.386 56.100 0.032 0.000 1.037 148 R CB -0.850 29.464 30.300 0.024 0.000 1.929 148 R HN 0.327 nan 8.270 nan 0.000 0.526 149 T N -2.234 112.357 114.554 0.062 0.000 3.081 149 T HA -0.007 4.343 4.350 -0.000 0.000 0.255 149 T C 0.695 175.498 174.700 0.173 0.000 1.113 149 T CA 0.132 62.292 62.100 0.100 0.000 1.082 149 T CB 0.003 68.909 68.868 0.064 0.000 0.939 149 T HN 0.514 nan 8.240 nan 0.000 0.506 150 Q N 0.704 120.556 119.800 0.088 0.000 2.214 150 Q HA 0.604 4.944 4.340 -0.000 0.000 0.251 150 Q C -0.642 175.296 176.000 -0.102 0.000 0.936 150 Q CA -1.053 54.760 55.803 0.016 0.000 0.894 150 Q CB 1.064 29.799 28.738 -0.005 0.000 1.252 150 Q HN 0.322 nan 8.270 nan 0.000 0.448 151 I N 1.479 121.872 120.570 -0.296 0.000 2.556 151 I HA 0.450 4.620 4.170 -0.000 0.000 0.284 151 I C -0.157 175.875 176.117 -0.142 0.000 1.114 151 I CA 0.108 61.215 61.300 -0.321 0.000 1.418 151 I CB 0.697 38.463 38.000 -0.391 0.000 1.394 151 I HN 0.829 nan 8.210 nan 0.000 0.552 152 A N 7.426 130.189 122.820 -0.094 0.000 2.597 152 A HA 0.634 4.954 4.320 -0.000 0.000 0.292 152 A C -2.874 174.687 177.584 -0.039 0.000 1.057 152 A CA -1.292 50.712 52.037 -0.055 0.000 0.674 152 A CB 1.030 20.007 19.000 -0.038 0.000 1.278 152 A HN 0.389 nan 8.150 nan 0.000 0.416 153 P HA 0.369 nan 4.420 nan 0.000 0.263 153 P C 0.793 178.084 177.300 -0.016 0.000 1.175 153 P CA 1.719 64.807 63.100 -0.021 0.000 0.761 153 P CB 0.699 32.389 31.700 -0.017 0.000 0.794 154 G N 1.280 110.072 108.800 -0.013 0.000 2.563 154 G HA2 0.164 4.123 3.960 -0.000 0.000 0.068 154 G HA3 0.164 4.123 3.960 -0.000 0.000 0.068 154 G C -1.120 173.776 174.900 -0.006 0.000 1.001 154 G CA -0.331 44.764 45.100 -0.008 0.000 1.188 154 G HN 0.409 nan 8.290 nan 0.000 0.512 155 S N 0.744 116.442 115.700 -0.004 0.000 2.525 155 S HA 0.587 5.057 4.470 -0.000 0.000 0.290 155 S C -0.433 174.164 174.600 -0.005 0.000 1.152 155 S CA -0.517 57.681 58.200 -0.003 0.000 1.072 155 S CB 1.730 64.930 63.200 -0.000 0.000 1.027 155 S HN 0.543 nan 8.310 nan 0.000 0.500 156 Q N 1.446 121.242 119.800 -0.005 0.000 2.297 156 Q HA 0.200 4.540 4.340 -0.000 0.000 0.267 156 Q C 1.062 177.058 176.000 -0.007 0.000 1.006 156 Q CA -0.050 55.749 55.803 -0.007 0.000 0.896 156 Q CB 0.519 29.253 28.738 -0.007 0.000 1.186 156 Q HN 0.915 nan 8.270 nan 0.000 0.392 157 T N -1.709 112.841 114.554 -0.007 0.000 3.056 157 T HA 0.216 4.566 4.350 -0.000 0.000 0.241 157 T C 0.570 175.254 174.700 -0.026 0.000 1.006 157 T CA -0.032 62.061 62.100 -0.012 0.000 1.115 157 T CB 0.510 69.379 68.868 0.001 0.000 0.939 157 T HN 0.287 nan 8.240 nan 0.000 0.462 158 V N 1.669 121.572 119.914 -0.019 0.000 2.888 158 V HA 0.663 4.783 4.120 -0.000 0.000 0.309 158 V C -1.606 174.476 176.094 -0.020 0.000 1.114 158 V CA -1.162 61.121 62.300 -0.030 0.000 0.940 158 V CB 2.294 34.099 31.823 -0.029 0.000 1.021 158 V HN 0.484 nan 8.190 nan 0.000 0.426 159 L N 3.665 124.873 121.223 -0.026 0.000 2.305 159 L HA 0.913 5.253 4.340 -0.000 0.000 0.284 159 L C 0.335 177.188 176.870 -0.028 0.000 1.013 159 L CA 0.237 55.063 54.840 -0.023 0.000 0.819 159 L CB 1.275 43.322 42.059 -0.020 0.000 1.227 159 L HN 0.745 nan 8.230 nan 0.000 0.417 160 G N 6.162 114.946 108.800 -0.028 0.000 2.332 160 G HA2 0.599 4.559 3.960 -0.000 0.000 0.310 160 G HA3 0.599 4.559 3.960 -0.000 0.000 0.310 160 G C -0.798 174.069 174.900 -0.055 0.000 1.123 160 G CA -0.455 44.623 45.100 -0.037 0.000 0.873 160 G HN 0.623 nan 8.290 nan 0.000 0.460 161 I N 2.189 122.719 120.570 -0.066 0.000 2.389 161 I HA 0.632 4.802 4.170 -0.000 0.000 0.288 161 I C 0.740 176.787 176.117 -0.116 0.000 0.999 161 I CA -0.024 61.228 61.300 -0.081 0.000 1.129 161 I CB 1.569 39.526 38.000 -0.072 0.000 1.288 161 I HN 0.955 nan 8.210 nan 0.000 0.444 162 G N 7.135 115.850 108.800 -0.141 0.000 2.500 162 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.209 162 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.209 162 G C -3.132 171.576 174.900 -0.320 0.000 1.283 162 G CA -1.201 43.775 45.100 -0.207 0.000 0.960 162 G HN 0.381 nan 8.290 nan 0.000 0.528 163 P HA 0.468 nan 4.420 nan 0.000 0.265 163 P C 0.541 177.693 177.300 -0.248 0.000 1.193 163 P CA 1.338 64.040 63.100 -0.665 0.000 0.765 163 P CB 1.020 31.945 31.700 -1.292 0.000 0.823 164 G N 2.609 111.357 108.800 -0.087 0.000 2.608 164 G HA2 0.499 4.459 3.960 -0.000 0.000 0.291 164 G HA3 0.499 4.459 3.960 -0.000 0.000 0.291 164 G C -3.339 171.559 174.900 -0.004 0.000 1.425 164 G CA -1.422 43.697 45.100 0.031 0.000 0.787 164 G HN 0.104 nan 8.290 nan 0.000 0.484 165 P HA 0.212 nan 4.420 nan 0.000 0.262 165 P C 0.894 178.047 177.300 -0.245 0.000 1.182 165 P CA 0.712 63.540 63.100 -0.452 0.000 0.761 165 P CB 1.186 32.707 31.700 -0.299 0.000 0.795 166 A N 4.871 127.546 122.820 -0.242 0.000 1.940 166 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 166 A C 1.857 179.389 177.584 -0.087 0.000 1.176 166 A CA 2.082 54.056 52.037 -0.106 0.000 0.631 166 A CB -1.116 17.846 19.000 -0.064 0.000 0.814 166 A HN 0.626 nan 8.150 nan 0.000 0.446 167 D N 0.541 120.879 120.400 -0.104 0.000 2.117 167 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 167 D C 1.855 178.118 176.300 -0.061 0.000 0.987 167 D CA 1.477 55.437 54.000 -0.068 0.000 0.829 167 D CB -0.843 39.918 40.800 -0.065 0.000 0.961 167 D HN 0.476 nan 8.370 nan 0.000 0.460 168 L N 0.021 121.197 121.223 -0.078 0.000 2.027 168 L HA -0.063 4.276 4.340 -0.000 0.000 0.206 168 L C 2.939 179.754 176.870 -0.092 0.000 1.074 168 L CA 0.761 55.557 54.840 -0.073 0.000 0.745 168 L CB -0.368 41.648 42.059 -0.073 0.000 0.898 168 L HN -0.012 nan 8.230 nan 0.000 0.433 169 I N 0.150 120.666 120.570 -0.089 0.000 2.208 169 I HA -0.332 3.837 4.170 -0.000 0.000 0.245 169 I C 2.010 178.082 176.117 -0.075 0.000 1.097 169 I CA 1.389 62.635 61.300 -0.088 0.000 1.363 169 I CB -0.447 37.514 38.000 -0.066 0.000 1.051 169 I HN 0.309 nan 8.210 nan 0.000 0.413 170 D N 0.880 121.252 120.400 -0.047 0.000 2.218 170 D HA -0.145 4.495 4.640 -0.000 0.000 0.204 170 D C 2.116 178.417 176.300 0.002 0.000 0.976 170 D CA 1.000 54.989 54.000 -0.017 0.000 0.853 170 D CB -0.110 40.686 40.800 -0.006 0.000 0.939 170 D HN 0.337 nan 8.370 nan 0.000 0.481 171 K N 0.037 120.422 120.400 -0.026 0.000 2.148 171 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 171 K C 1.999 178.585 176.600 -0.023 0.000 1.050 171 K CA 0.544 56.834 56.287 0.005 0.000 0.942 171 K CB 0.259 32.759 32.500 0.001 0.000 0.724 171 K HN 0.041 nan 8.250 nan 0.000 0.446 172 V N 0.619 120.413 119.914 -0.200 0.000 2.446 172 V HA -0.128 3.992 4.120 -0.000 0.000 0.244 172 V C 2.074 178.183 176.094 0.024 0.000 1.039 172 V CA 2.088 64.212 62.300 -0.292 0.000 1.045 172 V CB -0.066 31.514 31.823 -0.405 0.000 0.681 172 V HN 0.480 nan 8.190 nan 0.000 0.459 173 T N -3.186 111.358 114.554 -0.016 0.000 3.040 173 T HA 0.199 4.549 4.350 -0.000 0.000 0.266 173 T C 1.830 176.467 174.700 -0.105 0.000 1.005 173 T CA 0.659 62.710 62.100 -0.082 0.000 0.906 173 T CB 0.475 69.289 68.868 -0.091 0.000 1.082 173 T HN 0.355 nan 8.240 nan 0.000 0.531 174 G N 2.357 111.170 108.800 0.023 0.000 2.517 174 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.222 174 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.222 174 G C 1.251 176.177 174.900 0.044 0.000 1.109 174 G CA 1.356 46.478 45.100 0.036 0.000 0.746 174 G HN 0.919 nan 8.290 nan 0.000 0.576 175 H N -1.248 117.833 119.070 0.018 0.000 2.551 175 H HA 0.435 4.991 4.556 -0.000 0.000 0.266 175 H C 0.963 176.305 175.328 0.023 0.000 0.964 175 H CA -0.526 55.535 56.048 0.022 0.000 1.180 175 H CB -0.154 29.623 29.762 0.026 0.000 1.408 175 H HN 0.207 nan 8.280 nan 0.000 0.563 176 L N 2.160 123.088 121.223 -0.491 0.000 2.426 176 L HA 0.119 4.459 4.340 -0.000 0.000 0.271 176 L C 0.430 177.238 176.870 -0.103 0.000 1.169 176 L CA -0.354 54.301 54.840 -0.308 0.000 0.836 176 L CB 0.716 42.592 42.059 -0.305 0.000 1.112 176 L HN 0.256 nan 8.230 nan 0.000 0.465 177 K N 3.516 123.890 120.400 -0.043 0.000 2.326 177 K HA 0.302 4.622 4.320 -0.000 0.000 0.275 177 K C -0.323 176.290 176.600 0.021 0.000 1.018 177 K CA -0.406 55.881 56.287 0.000 0.000 0.962 177 K CB 0.901 33.412 32.500 0.018 0.000 0.953 177 K HN 0.444 nan 8.250 nan 0.000 0.475 178 L N 2.864 124.104 121.223 0.029 0.000 2.456 178 L HA 0.038 4.378 4.340 -0.000 0.000 0.272 178 L C 0.603 177.529 176.870 0.094 0.000 1.189 178 L CA -0.189 54.684 54.840 0.054 0.000 0.846 178 L CB -0.170 41.908 42.059 0.032 0.000 1.111 178 L HN 0.515 nan 8.230 nan 0.000 0.475 179 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 179 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 179 Y CA 0.000 58.098 58.100 -0.004 0.000 1.940 179 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 179 Y HN 0.000 nan 8.280 nan 0.000 0.758