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 3i1p_1_Q DATA FIRST_RESID 1 DATA SEQUENCE ARVKRGVIAR ARHKKILKQA KGYYGARSRV YRVAFQAVIK AGQYAYRDRR DATA SEQUENCE QRKRQFRQLW IARINAAARQ NGISYSKFIN GLKKASVEID RKILADIAVF DATA SEQUENCE DKVAFTALVE KAKAALA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 R N -0.233 120.265 120.500 -0.004 0.000 2.544 2 R HA 0.841 5.181 4.340 -0.000 0.000 0.205 2 R C -0.496 175.800 176.300 -0.006 0.000 1.324 2 R CA -0.489 55.608 56.100 -0.005 0.000 1.008 2 R CB 0.687 30.983 30.300 -0.006 0.000 2.138 2 R HN 0.584 nan 8.270 nan 0.000 0.514 3 V N -0.104 119.805 119.914 -0.008 0.000 3.225 3 V HA 0.107 4.227 4.120 -0.000 0.000 0.293 3 V C -0.090 175.996 176.094 -0.013 0.000 1.405 3 V CA -0.605 61.689 62.300 -0.009 0.000 1.038 3 V CB 2.209 34.027 31.823 -0.008 0.000 1.123 3 V HN 0.715 nan 8.190 nan 0.000 0.447 4 K N 1.945 122.336 120.400 -0.015 0.000 2.035 4 K HA 0.311 4.631 4.320 -0.000 0.000 0.213 4 K C -0.181 176.403 176.600 -0.027 0.000 1.027 4 K CA 0.955 57.230 56.287 -0.020 0.000 0.950 4 K CB 0.086 32.575 32.500 -0.018 0.000 0.790 4 K HN 0.649 nan 8.250 nan 0.000 0.448 5 R N -0.451 120.031 120.500 -0.030 0.000 2.979 5 R HA -0.123 4.217 4.340 -0.000 0.000 0.272 5 R C -0.056 176.209 176.300 -0.058 0.000 0.981 5 R CA 0.017 56.090 56.100 -0.044 0.000 0.653 5 R CB -1.894 28.378 30.300 -0.046 0.000 1.397 5 R HN 0.765 nan 8.270 nan 0.000 0.416 6 G N -0.490 108.280 108.800 -0.050 0.000 3.410 6 G HA2 0.117 4.077 3.960 -0.000 0.000 0.127 6 G HA3 0.117 4.077 3.960 -0.000 0.000 0.127 6 G C 0.512 175.388 174.900 -0.041 0.000 1.332 6 G CA 0.001 45.070 45.100 -0.052 0.000 1.156 6 G HN 0.506 nan 8.290 nan 0.000 0.591 7 V N 0.013 119.910 119.914 -0.027 0.000 3.590 7 V HA 0.470 4.590 4.120 -0.000 0.000 0.272 7 V C 1.059 177.145 176.094 -0.014 0.000 1.233 7 V CA 1.079 63.368 62.300 -0.018 0.000 1.182 7 V CB -0.319 31.496 31.823 -0.013 0.000 0.901 7 V HN 0.460 nan 8.190 nan 0.000 0.485 8 I N -1.106 119.452 120.570 -0.020 0.000 3.064 8 I HA 0.695 4.865 4.170 -0.000 0.000 0.323 8 I C 0.521 176.625 176.117 -0.022 0.000 1.501 8 I CA 0.553 61.845 61.300 -0.013 0.000 0.890 8 I CB 0.364 38.358 38.000 -0.009 0.000 1.602 8 I HN 0.289 nan 8.210 nan 0.000 0.586 9 A N 1.843 124.639 122.820 -0.039 0.000 1.681 9 A HA 0.217 4.537 4.320 -0.000 0.000 0.160 9 A C 1.492 179.017 177.584 -0.098 0.000 1.621 9 A CA 0.205 52.191 52.037 -0.084 0.000 1.937 9 A CB -0.173 18.752 19.000 -0.125 0.000 1.902 9 A HN 0.367 nan 8.150 nan 0.000 1.132 10 R N 1.042 121.461 120.500 -0.135 0.000 2.377 10 R HA 0.179 4.519 4.340 -0.000 0.000 0.207 10 R C 1.517 177.821 176.300 0.007 0.000 1.075 10 R CA 1.517 57.569 56.100 -0.082 0.000 1.035 10 R CB -0.401 29.846 30.300 -0.089 0.000 0.857 10 R HN 0.441 nan 8.270 nan 0.000 0.475 11 A N 2.707 125.526 122.820 -0.001 0.000 1.825 11 A HA -0.185 4.135 4.320 -0.000 0.000 0.214 11 A C 2.076 179.682 177.584 0.036 0.000 1.206 11 A CA 1.376 53.420 52.037 0.013 0.000 0.609 11 A CB -0.443 18.560 19.000 0.004 0.000 0.851 11 A HN 0.482 nan 8.150 nan 0.000 0.445 12 R N -0.386 120.141 120.500 0.045 0.000 2.083 12 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 12 R C 1.918 178.270 176.300 0.086 0.000 1.137 12 R CA 1.889 58.021 56.100 0.054 0.000 0.951 12 R CB -1.561 28.774 30.300 0.059 0.000 0.851 12 R HN 0.751 nan 8.270 nan 0.000 0.434 13 H N 0.896 119.928 119.070 -0.063 0.000 2.357 13 H HA -0.114 4.442 4.556 -0.000 0.000 0.296 13 H C 2.214 177.586 175.328 0.073 0.000 1.108 13 H CA 2.036 58.054 56.048 -0.050 0.000 1.273 13 H CB 0.097 29.704 29.762 -0.258 0.000 1.367 13 H HN 0.284 nan 8.280 nan 0.000 0.498 14 K N 0.823 121.301 120.400 0.129 0.000 2.057 14 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 14 K C 2.364 178.986 176.600 0.037 0.000 1.049 14 K CA 0.916 57.246 56.287 0.071 0.000 0.931 14 K CB 0.154 32.678 32.500 0.039 0.000 0.714 14 K HN -0.007 nan 8.250 nan 0.000 0.440 15 K N 0.890 121.304 120.400 0.025 0.000 2.002 15 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 15 K C 2.054 178.631 176.600 -0.037 0.000 1.048 15 K CA 1.420 57.703 56.287 -0.007 0.000 0.930 15 K CB -0.284 32.211 32.500 -0.009 0.000 0.714 15 K HN 0.075 nan 8.250 nan 0.000 0.438 16 I N 1.291 121.819 120.570 -0.070 0.000 2.226 16 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 16 I C 2.253 178.295 176.117 -0.126 0.000 1.100 16 I CA 0.638 61.841 61.300 -0.161 0.000 1.374 16 I CB -0.493 37.273 38.000 -0.390 0.000 1.057 16 I HN 0.105 nan 8.210 nan 0.000 0.413 17 L N 0.260 121.448 121.223 -0.058 0.000 2.261 17 L HA -0.194 4.146 4.340 -0.000 0.000 0.216 17 L C 2.267 179.110 176.870 -0.045 0.000 1.114 17 L CA 1.756 56.581 54.840 -0.025 0.000 0.777 17 L CB -0.740 41.359 42.059 0.066 0.000 0.910 17 L HN 0.147 nan 8.230 nan 0.000 0.440 18 K N -0.719 119.654 120.400 -0.046 0.000 2.166 18 K HA -0.040 4.280 4.320 -0.000 0.000 0.201 18 K C 1.804 178.354 176.600 -0.084 0.000 1.052 18 K CA 0.915 57.169 56.287 -0.055 0.000 0.969 18 K CB 0.133 32.613 32.500 -0.034 0.000 0.761 18 K HN 0.475 nan 8.250 nan 0.000 0.459 19 Q N -0.570 119.184 119.800 -0.077 0.000 2.437 19 Q HA -0.003 4.337 4.340 -0.000 0.000 0.210 19 Q C 1.264 177.187 176.000 -0.128 0.000 0.972 19 Q CA 0.973 56.732 55.803 -0.073 0.000 0.903 19 Q CB 0.198 28.914 28.738 -0.036 0.000 0.967 19 Q HN 0.235 nan 8.270 nan 0.000 0.486 20 A N 0.042 122.758 122.820 -0.172 0.000 2.390 20 A HA 0.085 4.405 4.320 -0.000 0.000 0.232 20 A C 0.161 177.413 177.584 -0.552 0.000 1.233 20 A CA -0.253 51.593 52.037 -0.318 0.000 0.907 20 A CB 0.485 19.494 19.000 0.015 0.000 0.967 20 A HN -0.109 nan 8.150 nan 0.000 0.512 21 K N 0.764 120.960 120.400 -0.340 0.000 2.363 21 K HA 0.399 4.719 4.320 -0.000 0.000 0.289 21 K C 0.914 177.315 176.600 -0.332 0.000 1.063 21 K CA 0.802 56.933 56.287 -0.261 0.000 0.967 21 K CB 0.446 32.860 32.500 -0.143 0.000 0.987 21 K HN 0.578 nan 8.250 nan 0.000 0.473 22 G N 2.635 111.256 108.800 -0.298 0.000 3.110 22 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.205 22 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.205 22 G C 0.319 175.175 174.900 -0.072 0.000 1.019 22 G CA -0.538 44.437 45.100 -0.209 0.000 0.826 22 G HN 0.491 nan 8.290 nan 0.000 0.481 23 Y N -0.503 119.812 120.300 0.025 0.000 2.926 23 Y HA 0.555 5.105 4.550 -0.000 0.000 0.506 23 Y C 0.848 176.821 175.900 0.122 0.000 1.476 23 Y CA 0.112 58.246 58.100 0.056 0.000 2.159 23 Y CB 0.079 38.557 38.460 0.030 0.000 1.794 23 Y HN 0.220 nan 8.280 nan 0.000 0.668 24 Y N -0.900 119.510 120.300 0.183 0.000 2.638 24 Y HA 0.491 5.041 4.550 -0.000 0.000 0.339 24 Y C 0.401 176.337 175.900 0.060 0.000 1.084 24 Y CA -0.556 57.593 58.100 0.082 0.000 1.068 24 Y CB 1.311 39.803 38.460 0.053 0.000 1.294 24 Y HN 0.784 nan 8.280 nan 0.000 0.480 25 G N 1.399 109.681 108.800 -0.864 0.000 2.581 25 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.289 25 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.289 25 G C 0.744 175.533 174.900 -0.185 0.000 1.303 25 G CA 0.388 45.178 45.100 -0.517 0.000 0.931 25 G HN 1.676 nan 8.290 nan 0.000 0.555 26 A N -0.396 122.368 122.820 -0.093 0.000 2.248 26 A HA 0.103 4.423 4.320 -0.000 0.000 0.210 26 A C 2.293 179.881 177.584 0.007 0.000 1.174 26 A CA 1.979 53.996 52.037 -0.033 0.000 0.750 26 A CB -0.380 18.613 19.000 -0.011 0.000 0.780 26 A HN 0.866 nan 8.150 nan 0.000 0.478 27 R N 0.588 121.104 120.500 0.027 0.000 2.189 27 R HA -0.081 4.259 4.340 -0.000 0.000 0.223 27 R C 0.951 177.324 176.300 0.122 0.000 1.092 27 R CA 1.618 57.765 56.100 0.079 0.000 0.989 27 R CB -0.103 30.264 30.300 0.113 0.000 0.876 27 R HN 0.532 nan 8.270 nan 0.000 0.457 28 S N -0.523 115.225 115.700 0.080 0.000 2.592 28 S HA 0.258 4.728 4.470 -0.000 0.000 0.243 28 S C 0.413 175.009 174.600 -0.006 0.000 1.160 28 S CA -0.789 57.431 58.200 0.033 0.000 1.145 28 S CB 0.401 63.600 63.200 -0.001 0.000 0.909 28 S HN 0.559 nan 8.310 nan 0.000 0.487 29 R N -1.645 118.861 120.500 0.010 0.000 2.243 29 R HA 0.235 4.575 4.340 -0.000 0.000 0.144 29 R C -1.091 175.235 176.300 0.044 0.000 0.877 29 R CA -0.200 55.908 56.100 0.013 0.000 2.070 29 R CB 0.223 30.520 30.300 -0.006 0.000 1.527 29 R HN 0.228 nan 8.270 nan 0.000 0.483 30 V N 3.041 122.984 119.914 0.048 0.000 2.328 30 V HA 0.177 4.297 4.120 -0.000 0.000 0.278 30 V C 0.476 176.633 176.094 0.106 0.000 1.021 30 V CA -0.739 61.610 62.300 0.082 0.000 0.838 30 V CB 1.033 32.892 31.823 0.059 0.000 0.999 30 V HN 0.218 nan 8.190 nan 0.000 0.447 31 Y N 5.443 125.765 120.300 0.038 0.000 2.014 31 Y HA -0.286 4.264 4.550 -0.000 0.000 0.270 31 Y C 2.527 178.455 175.900 0.046 0.000 1.145 31 Y CA 2.398 60.497 58.100 -0.002 0.000 1.106 31 Y CB -0.010 38.428 38.460 -0.037 0.000 0.968 31 Y HN 0.564 nan 8.280 nan 0.000 0.484 32 R N -0.693 119.975 120.500 0.280 0.000 2.228 32 R HA -0.228 4.112 4.340 -0.000 0.000 0.259 32 R C 1.900 178.234 176.300 0.057 0.000 1.183 32 R CA 1.796 58.010 56.100 0.190 0.000 1.002 32 R CB -0.490 29.915 30.300 0.174 0.000 0.879 32 R HN 0.352 nan 8.270 nan 0.000 0.467 33 V N -0.846 119.085 119.914 0.029 0.000 2.685 33 V HA -0.006 4.114 4.120 -0.000 0.000 0.244 33 V C 2.192 178.276 176.094 -0.017 0.000 1.054 33 V CA 1.322 63.627 62.300 0.009 0.000 1.076 33 V CB -0.042 31.795 31.823 0.023 0.000 0.725 33 V HN 0.346 nan 8.190 nan 0.000 0.467 34 A N -0.118 122.665 122.820 -0.062 0.000 1.933 34 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 34 A C 2.085 179.603 177.584 -0.110 0.000 1.175 34 A CA 1.664 53.655 52.037 -0.077 0.000 0.628 34 A CB -0.657 18.260 19.000 -0.139 0.000 0.814 34 A HN 0.432 nan 8.150 nan 0.000 0.444 35 F N 0.930 120.631 119.950 -0.415 0.000 2.069 35 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 35 F C 2.532 178.217 175.800 -0.192 0.000 1.113 35 F CA 2.044 59.809 58.000 -0.391 0.000 1.214 35 F CB -0.877 37.846 39.000 -0.462 0.000 0.978 35 F HN 0.381 nan 8.300 nan 0.000 0.474 36 Q N -0.755 119.100 119.800 0.092 0.000 2.291 36 Q HA -0.084 4.256 4.340 -0.000 0.000 0.206 36 Q C 2.127 178.114 176.000 -0.022 0.000 0.976 36 Q CA 1.155 56.956 55.803 -0.003 0.000 0.875 36 Q CB -0.365 28.346 28.738 -0.046 0.000 0.927 36 Q HN 0.457 nan 8.270 nan 0.000 0.450 37 A N -0.034 122.772 122.820 -0.024 0.000 2.095 37 A HA 0.030 4.350 4.320 -0.000 0.000 0.212 37 A C 2.102 179.647 177.584 -0.065 0.000 1.162 37 A CA 0.317 52.289 52.037 -0.108 0.000 0.753 37 A CB 0.159 19.103 19.000 -0.094 0.000 0.840 37 A HN 0.168 nan 8.150 nan 0.000 0.468 38 V N 0.539 120.480 119.914 0.044 0.000 2.379 38 V HA -0.133 3.987 4.120 -0.000 0.000 0.243 38 V C 2.360 178.486 176.094 0.053 0.000 1.035 38 V CA 1.059 63.404 62.300 0.076 0.000 1.035 38 V CB -0.746 31.100 31.823 0.039 0.000 0.673 38 V HN 0.442 nan 8.190 nan 0.000 0.457 39 I N 0.108 120.727 120.570 0.082 0.000 2.065 39 I HA -0.299 3.871 4.170 -0.000 0.000 0.236 39 I C 2.698 178.840 176.117 0.042 0.000 1.028 39 I CA 1.947 63.295 61.300 0.079 0.000 1.299 39 I CB -1.097 36.949 38.000 0.076 0.000 1.015 39 I HN 0.308 nan 8.210 nan 0.000 0.396 40 K N 0.782 121.175 120.400 -0.011 0.000 2.034 40 K HA -0.217 4.103 4.320 -0.000 0.000 0.214 40 K C 2.164 178.700 176.600 -0.107 0.000 1.051 40 K CA 1.935 58.188 56.287 -0.056 0.000 0.931 40 K CB -0.749 31.621 32.500 -0.218 0.000 0.715 40 K HN 0.444 nan 8.250 nan 0.000 0.446 41 A N 0.573 123.287 122.820 -0.175 0.000 1.958 41 A HA -0.165 4.155 4.320 -0.000 0.000 0.221 41 A C 2.453 180.072 177.584 0.058 0.000 1.178 41 A CA 2.446 54.419 52.037 -0.107 0.000 0.642 41 A CB -1.056 17.930 19.000 -0.023 0.000 0.816 41 A HN 0.468 nan 8.150 nan 0.000 0.453 42 G N -1.382 107.465 108.800 0.078 0.000 2.403 42 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.216 42 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.216 42 G C 1.592 176.587 174.900 0.157 0.000 1.154 42 G CA 0.828 45.995 45.100 0.112 0.000 0.784 42 G HN 0.651 nan 8.290 nan 0.000 0.538 43 Q N -0.393 119.513 119.800 0.177 0.000 1.993 43 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 43 Q C 2.292 178.465 176.000 0.288 0.000 0.984 43 Q CA 1.435 57.364 55.803 0.211 0.000 0.837 43 Q CB -0.432 28.436 28.738 0.216 0.000 0.902 43 Q HN 0.665 nan 8.270 nan 0.000 0.423 44 Y N 0.920 121.253 120.300 0.055 0.000 2.193 44 Y HA -0.329 4.221 4.550 -0.000 0.000 0.285 44 Y C 2.489 178.426 175.900 0.061 0.000 1.166 44 Y CA 0.302 58.428 58.100 0.045 0.000 1.181 44 Y CB -0.333 38.134 38.460 0.012 0.000 0.976 44 Y HN 0.223 nan 8.280 nan 0.000 0.520 45 A N 0.485 123.453 122.820 0.247 0.000 1.836 45 A HA -0.347 3.973 4.320 -0.000 0.000 0.215 45 A C 1.947 179.628 177.584 0.161 0.000 1.214 45 A CA 1.936 54.076 52.037 0.172 0.000 0.636 45 A CB -1.710 17.384 19.000 0.156 0.000 0.847 45 A HN 0.620 nan 8.150 nan 0.000 0.451 46 Y N 0.922 121.258 120.300 0.061 0.000 2.173 46 Y HA -0.330 4.220 4.550 -0.000 0.000 0.282 46 Y C 2.525 178.439 175.900 0.023 0.000 1.192 46 Y CA 2.765 60.889 58.100 0.040 0.000 1.176 46 Y CB -0.160 38.322 38.460 0.036 0.000 0.969 46 Y HN 0.407 nan 8.280 nan 0.000 0.519 47 R N 0.195 120.783 120.500 0.146 0.000 2.093 47 R HA -0.117 4.223 4.340 -0.000 0.000 0.224 47 R C 0.900 177.155 176.300 -0.075 0.000 1.101 47 R CA 1.815 57.927 56.100 0.020 0.000 0.979 47 R CB -0.370 29.959 30.300 0.049 0.000 0.877 47 R HN 0.318 nan 8.270 nan 0.000 0.441 48 D N 0.358 120.736 120.400 -0.036 0.000 2.349 48 D HA -0.025 4.615 4.640 -0.000 0.000 0.224 48 D C 1.583 177.851 176.300 -0.053 0.000 1.029 48 D CA 0.357 54.332 54.000 -0.042 0.000 0.879 48 D CB -0.026 40.772 40.800 -0.002 0.000 0.906 48 D HN 0.114 nan 8.370 nan 0.000 0.528 49 R N 0.192 120.636 120.500 -0.093 0.000 2.193 49 R HA -0.014 4.326 4.340 -0.000 0.000 0.229 49 R C 1.487 177.721 176.300 -0.109 0.000 1.110 49 R CA 1.121 57.158 56.100 -0.105 0.000 0.988 49 R CB 0.211 30.398 30.300 -0.188 0.000 0.871 49 R HN -0.024 nan 8.270 nan 0.000 0.458 50 R N -1.149 119.271 120.500 -0.133 0.000 2.121 50 R HA 0.178 4.518 4.340 -0.000 0.000 0.206 50 R C 2.038 178.295 176.300 -0.073 0.000 1.094 50 R CA 0.450 56.488 56.100 -0.103 0.000 1.055 50 R CB -0.436 29.792 30.300 -0.122 0.000 0.964 50 R HN 0.066 nan 8.270 nan 0.000 0.473 51 Q N 0.877 120.629 119.800 -0.080 0.000 2.118 51 Q HA -0.285 4.055 4.340 -0.000 0.000 0.211 51 Q C 2.102 178.048 176.000 -0.090 0.000 0.998 51 Q CA 1.981 57.733 55.803 -0.086 0.000 0.872 51 Q CB -0.348 28.337 28.738 -0.089 0.000 0.925 51 Q HN 0.265 nan 8.270 nan 0.000 0.414 52 R N 0.916 121.381 120.500 -0.059 0.000 2.103 52 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 52 R C 2.016 178.346 176.300 0.050 0.000 1.142 52 R CA 1.853 57.947 56.100 -0.010 0.000 0.960 52 R CB 0.026 30.367 30.300 0.068 0.000 0.858 52 R HN 0.148 nan 8.270 nan 0.000 0.439 53 K N -0.755 119.658 120.400 0.022 0.000 2.296 53 K HA -0.039 4.281 4.320 -0.000 0.000 0.200 53 K C 2.006 178.592 176.600 -0.024 0.000 1.048 53 K CA 0.967 57.273 56.287 0.031 0.000 0.966 53 K CB 0.209 32.724 32.500 0.024 0.000 0.754 53 K HN 0.114 nan 8.250 nan 0.000 0.466 54 R N -0.001 120.464 120.500 -0.060 0.000 2.254 54 R HA 0.089 4.429 4.340 -0.000 0.000 0.195 54 R C 1.962 178.177 176.300 -0.141 0.000 0.957 54 R CA 0.403 56.454 56.100 -0.081 0.000 1.024 54 R CB 0.242 30.503 30.300 -0.066 0.000 0.952 54 R HN 0.022 nan 8.270 nan 0.000 0.484 55 Q N -0.885 118.800 119.800 -0.191 0.000 2.302 55 Q HA 0.128 4.468 4.340 -0.000 0.000 0.202 55 Q C 1.119 176.866 176.000 -0.422 0.000 0.936 55 Q CA 0.977 56.606 55.803 -0.290 0.000 0.886 55 Q CB 0.258 28.797 28.738 -0.331 0.000 0.986 55 Q HN 0.343 nan 8.270 nan 0.000 0.487 56 F N -0.091 119.599 119.950 -0.434 0.000 2.780 56 F HA 0.014 4.541 4.527 0.000 0.000 0.299 56 F C 2.377 177.390 175.800 -1.312 0.000 1.146 56 F CA 0.194 57.707 58.000 -0.811 0.000 1.428 56 F CB 0.409 38.962 39.000 -0.744 0.000 1.115 56 F HN -0.032 nan 8.300 nan 0.000 0.583 57 R N 0.455 120.624 120.500 -0.551 0.000 2.052 57 R HA -0.000 4.340 4.340 -0.000 0.000 0.224 57 R C 1.343 177.531 176.300 -0.186 0.000 1.149 57 R CA 0.889 56.801 56.100 -0.312 0.000 0.962 57 R CB -0.509 29.735 30.300 -0.093 0.000 0.856 57 R HN 0.280 nan 8.270 nan 0.000 0.433 58 Q N 1.118 120.811 119.800 -0.179 0.000 2.425 58 Q HA -0.030 4.310 4.340 -0.000 0.000 0.213 58 Q C 1.190 177.097 176.000 -0.156 0.000 0.950 58 Q CA 0.222 55.941 55.803 -0.141 0.000 0.979 58 Q CB 0.235 28.895 28.738 -0.129 0.000 0.997 58 Q HN 0.249 nan 8.270 nan 0.000 0.509 59 L N -1.998 119.114 121.223 -0.187 0.000 2.678 59 L HA 0.075 4.415 4.340 -0.000 0.000 0.187 59 L C 1.139 178.016 176.870 0.011 0.000 1.073 59 L CA 0.330 55.082 54.840 -0.148 0.000 0.883 59 L CB -0.357 41.548 42.059 -0.257 0.000 1.501 59 L HN 0.309 nan 8.230 nan 0.000 0.488 60 W N 1.445 122.786 121.300 0.069 0.000 2.332 60 W HA -0.211 4.449 4.660 0.000 0.000 0.321 60 W C 2.479 179.007 176.519 0.015 0.000 1.219 60 W CA 0.859 58.239 57.345 0.058 0.000 1.277 60 W CB -1.283 28.229 29.460 0.086 0.000 1.161 60 W HN 0.146 nan 8.180 nan 0.000 0.476 61 I N 1.218 121.916 120.570 0.214 0.000 2.143 61 I HA -0.356 3.814 4.170 -0.000 0.000 0.245 61 I C 2.679 178.742 176.117 -0.090 0.000 1.068 61 I CA 2.358 63.635 61.300 -0.037 0.000 1.326 61 I CB -1.541 36.309 38.000 -0.249 0.000 1.028 61 I HN -0.056 nan 8.210 nan 0.000 0.412 62 A N 0.679 123.465 122.820 -0.057 0.000 1.958 62 A HA -0.272 4.048 4.320 -0.000 0.000 0.221 62 A C 2.401 179.973 177.584 -0.020 0.000 1.178 62 A CA 2.394 54.400 52.037 -0.052 0.000 0.642 62 A CB -0.579 18.396 19.000 -0.043 0.000 0.816 62 A HN 0.534 nan 8.150 nan 0.000 0.453 63 R N -0.787 119.723 120.500 0.017 0.000 2.087 63 R HA 0.105 4.445 4.340 -0.000 0.000 0.216 63 R C 1.816 178.099 176.300 -0.028 0.000 1.114 63 R CA 1.032 57.129 56.100 -0.006 0.000 1.002 63 R CB -0.934 29.366 30.300 0.001 0.000 0.903 63 R HN 0.414 nan 8.270 nan 0.000 0.445 64 I N 2.972 123.561 120.570 0.031 0.000 2.143 64 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 64 I C 2.116 178.329 176.117 0.160 0.000 1.068 64 I CA 1.756 63.114 61.300 0.097 0.000 1.326 64 I CB -1.629 36.599 38.000 0.381 0.000 1.028 64 I HN 0.229 nan 8.210 nan 0.000 0.412 65 N N 1.130 119.923 118.700 0.155 0.000 2.223 65 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 65 N C 1.678 177.234 175.510 0.076 0.000 1.016 65 N CA 1.789 54.934 53.050 0.158 0.000 0.863 65 N CB 0.013 38.500 38.487 -0.000 0.000 0.983 65 N HN 0.407 nan 8.380 nan 0.000 0.429 66 A N -0.347 122.486 122.820 0.020 0.000 1.924 66 A HA 0.414 4.734 4.320 -0.000 0.000 0.211 66 A C 2.120 179.699 177.584 -0.009 0.000 1.198 66 A CA 0.989 53.027 52.037 0.001 0.000 0.657 66 A CB -0.732 18.258 19.000 -0.015 0.000 0.852 66 A HN 0.318 nan 8.150 nan 0.000 0.454 67 A N -0.403 122.385 122.820 -0.054 0.000 2.168 67 A HA 0.401 4.721 4.320 -0.000 0.000 0.215 67 A C 2.134 179.822 177.584 0.174 0.000 1.152 67 A CA 1.462 53.468 52.037 -0.051 0.000 0.716 67 A CB -0.505 18.262 19.000 -0.388 0.000 0.794 67 A HN 0.781 nan 8.150 nan 0.000 0.465 68 A N -0.039 122.820 122.820 0.064 0.000 1.871 68 A HA 0.090 4.410 4.320 -0.000 0.000 0.211 68 A C 2.084 179.651 177.584 -0.029 0.000 1.207 68 A CA 1.341 53.320 52.037 -0.096 0.000 0.620 68 A CB -0.384 18.468 19.000 -0.247 0.000 0.860 68 A HN 0.373 nan 8.150 nan 0.000 0.450 69 R N -0.366 120.145 120.500 0.017 0.000 2.139 69 R HA -0.153 4.187 4.340 -0.000 0.000 0.243 69 R C 1.908 178.219 176.300 0.018 0.000 1.145 69 R CA 2.061 58.176 56.100 0.026 0.000 0.976 69 R CB -0.383 29.936 30.300 0.032 0.000 0.866 69 R HN 0.495 nan 8.270 nan 0.000 0.449 70 Q N -1.001 118.811 119.800 0.020 0.000 2.356 70 Q HA 0.138 4.478 4.340 -0.000 0.000 0.205 70 Q C -0.188 175.829 176.000 0.028 0.000 0.901 70 Q CA 0.530 56.345 55.803 0.021 0.000 0.938 70 Q CB 0.320 29.067 28.738 0.015 0.000 1.081 70 Q HN 0.237 nan 8.270 nan 0.000 0.517 71 N N -0.604 118.114 118.700 0.031 0.000 2.541 71 N HA 0.353 5.093 4.740 -0.000 0.000 0.297 71 N C -0.104 175.400 175.510 -0.010 0.000 1.503 71 N CA 0.522 53.585 53.050 0.022 0.000 0.919 71 N CB 0.541 39.060 38.487 0.053 0.000 1.305 71 N HN 0.232 nan 8.380 nan 0.000 0.501 72 G N 0.409 109.208 108.800 -0.001 0.000 3.626 72 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.241 72 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.241 72 G C -0.452 174.454 174.900 0.009 0.000 1.824 72 G CA -0.064 45.037 45.100 0.002 0.000 1.511 72 G HN 0.307 nan 8.290 nan 0.000 0.600 73 I N 2.586 123.161 120.570 0.008 0.000 2.498 73 I HA 0.710 4.880 4.170 -0.000 0.000 0.301 73 I C 1.039 177.181 176.117 0.042 0.000 0.984 73 I CA -0.001 61.323 61.300 0.040 0.000 1.204 73 I CB 1.807 39.855 38.000 0.081 0.000 1.362 73 I HN 0.977 nan 8.210 nan 0.000 0.471 74 S N 5.659 121.405 115.700 0.078 0.000 2.634 74 S HA 0.088 4.558 4.470 -0.000 0.000 0.261 74 S C 1.123 175.841 174.600 0.197 0.000 1.271 74 S CA 0.108 58.377 58.200 0.115 0.000 0.985 74 S CB 0.213 63.482 63.200 0.114 0.000 0.968 74 S HN 0.691 nan 8.310 nan 0.000 0.568 75 Y N 1.639 122.014 120.300 0.126 0.000 2.097 75 Y HA -0.163 4.387 4.550 -0.000 0.000 0.282 75 Y C 2.920 178.951 175.900 0.218 0.000 1.152 75 Y CA 2.588 60.819 58.100 0.219 0.000 1.136 75 Y CB -1.100 37.459 38.460 0.165 0.000 0.975 75 Y HN 0.885 nan 8.280 nan 0.000 0.498 76 S N 0.257 116.117 115.700 0.266 0.000 2.414 76 S HA -0.346 4.124 4.470 -0.000 0.000 0.238 76 S C 1.877 176.490 174.600 0.022 0.000 1.055 76 S CA 2.409 60.688 58.200 0.132 0.000 1.174 76 S CB -0.567 62.715 63.200 0.136 0.000 1.087 76 S HN 0.604 nan 8.310 nan 0.000 0.428 77 K N -0.409 120.028 120.400 0.062 0.000 2.505 77 K HA 0.136 4.456 4.320 -0.000 0.000 0.192 77 K C 1.415 178.053 176.600 0.063 0.000 1.025 77 K CA 0.228 56.540 56.287 0.041 0.000 1.086 77 K CB -0.155 32.377 32.500 0.052 0.000 0.840 77 K HN 0.588 nan 8.250 nan 0.000 0.514 78 F N 1.141 121.016 119.950 -0.124 0.000 2.092 78 F HA -0.101 4.426 4.527 -0.000 0.000 0.286 78 F C 2.044 177.736 175.800 -0.181 0.000 1.116 78 F CA 0.592 58.509 58.000 -0.139 0.000 1.185 78 F CB -0.014 38.919 39.000 -0.112 0.000 1.034 78 F HN -0.118 nan 8.300 nan 0.000 0.479 79 I N 1.535 121.792 120.570 -0.521 0.000 2.315 79 I HA -0.343 3.827 4.170 -0.000 0.000 0.251 79 I C 1.956 177.861 176.117 -0.353 0.000 1.125 79 I CA 1.877 62.843 61.300 -0.557 0.000 1.392 79 I CB -1.329 36.411 38.000 -0.432 0.000 1.065 79 I HN 0.503 nan 8.210 nan 0.000 0.424 80 N N 1.094 119.650 118.700 -0.239 0.000 2.000 80 N HA -0.202 4.538 4.740 -0.000 0.000 0.198 80 N C 1.972 177.385 175.510 -0.161 0.000 1.057 80 N CA 2.176 55.136 53.050 -0.150 0.000 0.858 80 N CB -0.478 37.956 38.487 -0.089 0.000 1.057 80 N HN 0.455 nan 8.380 nan 0.000 0.423 81 G N 1.179 109.886 108.800 -0.156 0.000 2.501 81 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.220 81 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.220 81 G C 1.720 176.498 174.900 -0.203 0.000 1.114 81 G CA 0.340 45.357 45.100 -0.139 0.000 0.757 81 G HN 0.271 nan 8.290 nan 0.000 0.559 82 L N -0.565 120.455 121.223 -0.338 0.000 2.007 82 L HA 0.040 4.380 4.340 -0.000 0.000 0.205 82 L C 2.823 179.562 176.870 -0.219 0.000 1.073 82 L CA 1.400 56.024 54.840 -0.360 0.000 0.744 82 L CB -0.390 41.323 42.059 -0.577 0.000 0.898 82 L HN 0.159 nan 8.230 nan 0.000 0.435 83 K N 0.095 120.378 120.400 -0.196 0.000 2.026 83 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 83 K C 2.136 178.677 176.600 -0.098 0.000 1.048 83 K CA 1.145 57.356 56.287 -0.126 0.000 0.929 83 K CB 0.141 32.577 32.500 -0.107 0.000 0.713 83 K HN 0.010 nan 8.250 nan 0.000 0.439 84 K N 0.145 120.486 120.400 -0.097 0.000 2.360 84 K HA -0.100 4.220 4.320 -0.000 0.000 0.201 84 K C 1.194 177.753 176.600 -0.070 0.000 1.046 84 K CA 0.888 57.131 56.287 -0.072 0.000 0.940 84 K CB -0.129 32.332 32.500 -0.066 0.000 0.748 84 K HN 0.172 nan 8.250 nan 0.000 0.465 85 A N 1.809 124.576 122.820 -0.088 0.000 2.426 85 A HA 0.081 4.401 4.320 -0.000 0.000 0.247 85 A C 0.054 177.599 177.584 -0.065 0.000 1.389 85 A CA 0.213 52.204 52.037 -0.077 0.000 1.129 85 A CB -0.562 18.381 19.000 -0.095 0.000 0.928 85 A HN 0.213 nan 8.150 nan 0.000 0.557 86 S N -1.406 114.260 115.700 -0.057 0.000 3.177 86 S HA -0.096 4.374 4.470 -0.000 0.000 0.853 86 S C 0.816 175.387 174.600 -0.050 0.000 1.035 86 S CA 0.454 58.626 58.200 -0.046 0.000 1.238 86 S CB -1.641 61.537 63.200 -0.037 0.000 0.919 86 S HN 1.936 nan 8.310 nan 0.000 0.291 87 V N 2.992 122.879 119.914 -0.044 0.000 0.690 87 V HA -0.310 3.810 4.120 -0.000 0.000 0.092 87 V C 0.913 176.974 176.094 -0.054 0.000 0.774 87 V CA 1.925 64.200 62.300 -0.042 0.000 3.098 87 V CB -1.531 30.272 31.823 -0.034 0.000 0.185 87 V HN 2.182 nan 8.190 nan 0.000 0.076 88 E N -0.505 119.666 120.200 -0.050 0.000 6.621 88 E HA -0.198 4.152 4.350 -0.000 0.000 0.289 88 E C -0.252 176.310 176.600 -0.064 0.000 1.257 88 E CA 1.074 57.439 56.400 -0.058 0.000 1.311 88 E CB -0.751 28.904 29.700 -0.074 0.000 0.936 88 E HN 0.672 nan 8.360 nan 0.000 0.298 89 I N 2.738 123.280 120.570 -0.047 0.000 4.197 89 I HA -0.051 4.119 4.170 -0.000 0.000 0.307 89 I C 0.728 176.827 176.117 -0.030 0.000 1.236 89 I CA 0.868 62.144 61.300 -0.040 0.000 1.321 89 I CB -0.405 37.582 38.000 -0.022 0.000 1.309 89 I HN 0.577 nan 8.210 nan 0.000 0.450 90 D N 1.838 122.220 120.400 -0.030 0.000 3.068 90 D HA -0.237 4.403 4.640 -0.000 0.000 0.219 90 D C 0.167 176.443 176.300 -0.039 0.000 1.175 90 D CA 0.813 54.796 54.000 -0.029 0.000 0.942 90 D CB -0.720 40.072 40.800 -0.014 0.000 1.127 90 D HN 0.398 nan 8.370 nan 0.000 0.404 91 R N -2.303 118.180 120.500 -0.029 0.000 1.466 91 R HA -0.246 4.094 4.340 -0.000 0.000 0.485 91 R C 0.850 177.125 176.300 -0.042 0.000 1.341 91 R CA 1.220 57.296 56.100 -0.039 0.000 1.448 91 R CB -0.511 29.727 30.300 -0.103 0.000 3.640 91 R HN 0.219 nan 8.270 nan 0.000 0.528 92 K N 1.109 121.510 120.400 0.002 0.000 2.296 92 K HA -0.004 4.316 4.320 -0.000 0.000 0.200 92 K C 2.021 178.436 176.600 -0.309 0.000 1.048 92 K CA 1.380 57.713 56.287 0.076 0.000 0.966 92 K CB -0.001 32.718 32.500 0.365 0.000 0.754 92 K HN 0.509 nan 8.250 nan 0.000 0.466 93 I N 0.614 120.635 120.570 -0.915 0.000 2.233 93 I HA -0.175 3.995 4.170 -0.000 0.000 0.243 93 I C 1.076 176.756 176.117 -0.729 0.000 1.093 93 I CA 1.247 61.557 61.300 -1.650 0.000 1.380 93 I CB 0.175 37.127 38.000 -1.746 0.000 1.067 93 I HN 0.073 nan 8.210 nan 0.000 0.413 94 L N 1.779 122.753 121.223 -0.415 0.000 2.747 94 L HA 0.110 4.450 4.340 -0.000 0.000 0.248 94 L C 1.224 178.032 176.870 -0.104 0.000 1.191 94 L CA 0.250 54.956 54.840 -0.224 0.000 1.003 94 L CB -0.614 41.352 42.059 -0.154 0.000 1.235 94 L HN 0.352 nan 8.230 nan 0.000 0.426 95 A N -0.498 122.257 122.820 -0.107 0.000 2.637 95 A HA 0.106 4.426 4.320 -0.000 0.000 0.293 95 A C 1.139 178.685 177.584 -0.063 0.000 1.216 95 A CA -0.133 51.929 52.037 0.042 0.000 0.956 95 A CB -0.228 18.892 19.000 0.200 0.000 1.174 95 A HN 0.446 nan 8.150 nan 0.000 0.525 96 D N -0.125 120.199 120.400 -0.128 0.000 2.355 96 D HA -0.105 4.535 4.640 -0.000 0.000 0.218 96 D C 1.327 177.660 176.300 0.056 0.000 1.004 96 D CA 0.682 54.650 54.000 -0.053 0.000 0.880 96 D CB -0.544 40.201 40.800 -0.091 0.000 0.911 96 D HN 0.594 nan 8.370 nan 0.000 0.528 97 I N -3.095 117.486 120.570 0.019 0.000 3.334 97 I HA 0.169 4.339 4.170 -0.000 0.000 0.282 97 I C 1.785 177.952 176.117 0.083 0.000 1.313 97 I CA 0.384 61.736 61.300 0.087 0.000 1.396 97 I CB -0.167 37.876 38.000 0.072 0.000 1.054 97 I HN 0.034 nan 8.210 nan 0.000 0.495 98 A N 1.107 123.871 122.820 -0.094 0.000 2.014 98 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 98 A C 2.268 179.757 177.584 -0.159 0.000 1.163 98 A CA 1.363 53.170 52.037 -0.383 0.000 0.652 98 A CB -0.531 17.936 19.000 -0.888 0.000 0.808 98 A HN 0.376 nan 8.150 nan 0.000 0.449 99 V N -1.397 118.510 119.914 -0.011 0.000 2.446 99 V HA -0.086 4.034 4.120 -0.000 0.000 0.244 99 V C 2.073 178.120 176.094 -0.078 0.000 1.039 99 V CA 1.517 63.798 62.300 -0.032 0.000 1.045 99 V CB -0.758 31.070 31.823 0.009 0.000 0.681 99 V HN 0.517 nan 8.190 nan 0.000 0.459 100 F N -0.139 119.791 119.950 -0.033 0.000 2.152 100 F HA 0.203 4.730 4.527 -0.000 0.000 0.274 100 F C 1.273 177.074 175.800 0.001 0.000 1.136 100 F CA 0.532 58.524 58.000 -0.013 0.000 1.117 100 F CB -0.460 38.533 39.000 -0.011 0.000 1.060 100 F HN -0.024 nan 8.300 nan 0.000 0.509 101 D N 1.078 121.626 120.400 0.246 0.000 2.455 101 D HA 0.062 4.702 4.640 -0.000 0.000 0.234 101 D C 0.834 177.217 176.300 0.138 0.000 1.224 101 D CA 0.249 54.338 54.000 0.148 0.000 0.999 101 D CB 0.348 41.220 40.800 0.121 0.000 1.072 101 D HN 0.197 nan 8.370 nan 0.000 0.514 102 K N 1.268 121.731 120.400 0.106 0.000 2.147 102 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 102 K C 1.905 178.592 176.600 0.145 0.000 1.049 102 K CA 0.815 57.171 56.287 0.116 0.000 0.936 102 K CB 0.284 32.824 32.500 0.066 0.000 0.722 102 K HN 0.242 nan 8.250 nan 0.000 0.446 103 V N 1.297 121.273 119.914 0.103 0.000 2.343 103 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 103 V C 2.365 178.514 176.094 0.093 0.000 1.051 103 V CA 1.989 64.339 62.300 0.083 0.000 1.036 103 V CB -0.900 30.957 31.823 0.058 0.000 0.654 103 V HN 0.339 nan 8.190 nan 0.000 0.451 104 A N 0.086 122.971 122.820 0.108 0.000 1.859 104 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 104 A C 2.164 179.831 177.584 0.137 0.000 1.198 104 A CA 2.304 54.405 52.037 0.106 0.000 0.629 104 A CB -0.915 18.150 19.000 0.110 0.000 0.830 104 A HN 0.531 nan 8.150 nan 0.000 0.446 105 F N 0.939 120.918 119.950 0.049 0.000 2.202 105 F HA -0.146 4.381 4.527 -0.000 0.000 0.301 105 F C 2.446 178.275 175.800 0.049 0.000 1.082 105 F CA 2.103 60.139 58.000 0.061 0.000 1.313 105 F CB -0.329 38.700 39.000 0.048 0.000 1.024 105 F HN 0.204 nan 8.300 nan 0.000 0.495 106 T N -0.132 114.481 114.554 0.098 0.000 2.867 106 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 106 T C 1.968 176.634 174.700 -0.056 0.000 1.057 106 T CA 1.140 63.241 62.100 0.001 0.000 1.136 106 T CB -0.390 68.515 68.868 0.061 0.000 0.874 106 T HN 0.360 nan 8.240 nan 0.000 0.466 107 A N 0.206 123.009 122.820 -0.028 0.000 2.132 107 A HA 0.344 4.664 4.320 -0.000 0.000 0.213 107 A C 2.001 179.553 177.584 -0.054 0.000 1.154 107 A CA 0.274 52.293 52.037 -0.029 0.000 0.753 107 A CB -0.369 18.629 19.000 -0.003 0.000 0.826 107 A HN 0.487 nan 8.150 nan 0.000 0.469 108 L N -0.513 120.652 121.223 -0.097 0.000 2.554 108 L HA 0.028 4.368 4.340 -0.000 0.000 0.226 108 L C 1.667 178.470 176.870 -0.112 0.000 1.137 108 L CA 0.353 55.131 54.840 -0.104 0.000 0.863 108 L CB 0.248 42.257 42.059 -0.083 0.000 0.985 108 L HN 0.226 nan 8.230 nan 0.000 0.451 109 V N -0.751 119.056 119.914 -0.178 0.000 2.825 109 V HA -0.125 3.995 4.120 -0.000 0.000 0.246 109 V C 2.236 178.323 176.094 -0.011 0.000 1.068 109 V CA 1.180 63.453 62.300 -0.046 0.000 1.088 109 V CB 0.337 32.037 31.823 -0.205 0.000 0.733 109 V HN 0.407 nan 8.190 nan 0.000 0.468 110 E N 1.534 121.710 120.200 -0.041 0.000 2.058 110 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 110 E C 2.038 178.623 176.600 -0.025 0.000 0.997 110 E CA 1.827 58.212 56.400 -0.025 0.000 0.801 110 E CB -0.286 29.399 29.700 -0.024 0.000 0.746 110 E HN 0.381 nan 8.360 nan 0.000 0.450 111 K N -0.060 120.318 120.400 -0.035 0.000 2.283 111 K HA 0.056 4.376 4.320 -0.000 0.000 0.202 111 K C 1.661 178.226 176.600 -0.059 0.000 1.048 111 K CA 1.225 57.484 56.287 -0.045 0.000 0.948 111 K CB -0.494 31.973 32.500 -0.054 0.000 0.742 111 K HN 0.227 nan 8.250 nan 0.000 0.458 112 A N 0.746 123.534 122.820 -0.053 0.000 1.843 112 A HA -0.058 4.262 4.320 -0.000 0.000 0.213 112 A C 1.756 179.321 177.584 -0.032 0.000 1.202 112 A CA 1.319 53.312 52.037 -0.074 0.000 0.607 112 A CB -0.389 18.587 19.000 -0.041 0.000 0.847 112 A HN 0.288 nan 8.150 nan 0.000 0.445 113 K N 0.285 120.689 120.400 0.005 0.000 2.520 113 K HA -0.049 4.271 4.320 -0.000 0.000 0.197 113 K C 1.943 178.537 176.600 -0.010 0.000 1.043 113 K CA 0.602 56.892 56.287 0.005 0.000 0.944 113 K CB -0.287 32.220 32.500 0.011 0.000 0.770 113 K HN 0.486 nan 8.250 nan 0.000 0.480 114 A N 1.494 124.302 122.820 -0.021 0.000 1.841 114 A HA -0.100 4.220 4.320 -0.000 0.000 0.214 114 A C 2.359 179.929 177.584 -0.025 0.000 1.195 114 A CA 1.817 53.841 52.037 -0.023 0.000 0.611 114 A CB -0.595 18.388 19.000 -0.028 0.000 0.835 114 A HN 0.320 nan 8.150 nan 0.000 0.443 115 A N -1.002 121.798 122.820 -0.034 0.000 1.930 115 A HA 0.134 4.454 4.320 -0.000 0.000 0.215 115 A C 2.076 179.643 177.584 -0.029 0.000 1.176 115 A CA 1.347 53.363 52.037 -0.034 0.000 0.632 115 A CB -0.613 18.359 19.000 -0.046 0.000 0.819 115 A HN 0.600 nan 8.150 nan 0.000 0.445 116 L N -0.168 121.038 121.223 -0.028 0.000 2.051 116 L HA -0.096 4.244 4.340 -0.000 0.000 0.214 116 L C 1.602 178.465 176.870 -0.010 0.000 1.076 116 L CA 1.704 56.533 54.840 -0.018 0.000 0.758 116 L CB -0.574 41.480 42.059 -0.008 0.000 0.890 116 L HN 0.414 nan 8.230 nan 0.000 0.433 117 A N 0.000 122.815 122.820 -0.009 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 117 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486