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 3hcs_1_B DATA FIRST_RESID 54 DATA SEQUENCE QGYDVEFDPP LESKYECPIC LMALREAVQT PCGHRFCKAC IIKSIRDAGH DATA SEQUENCE KCPVDNEILL ENQLFPDNFA KREILSLMVK CPNEGCLHKM ELRHLEDHQA DATA SEQUENCE HCEFALMDCP QCQRPFQKFH INIHILKDCP RRQVSCDNCA ASMAFEDKEI DATA SEQUENCE HDQNCPL 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 54 Q HA 0.000 nan 4.340 nan 0.000 0.214 54 Q C 0.000 175.957 176.000 -0.071 0.000 1.003 54 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 54 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 55 G N 0.071 108.844 108.800 -0.044 0.000 2.611 55 G HA2 0.190 4.149 3.960 -0.001 0.000 0.273 55 G HA3 0.190 4.149 3.960 -0.001 0.000 0.273 55 G C -0.626 174.236 174.900 -0.062 0.000 1.305 55 G CA -0.299 44.747 45.100 -0.091 0.000 1.010 55 G HN 0.214 nan 8.290 nan 0.000 0.509 56 Y N -0.382 119.988 120.300 0.118 0.000 2.605 56 Y HA 0.133 4.682 4.550 -0.001 0.000 0.336 56 Y C 0.497 176.488 175.900 0.153 0.000 1.111 56 Y CA 0.115 58.296 58.100 0.134 0.000 1.422 56 Y CB 0.798 39.379 38.460 0.202 0.000 1.193 56 Y HN 0.381 nan 8.280 nan 0.000 0.526 57 D N 4.618 125.154 120.400 0.228 0.000 2.505 57 D HA 0.362 5.001 4.640 -0.001 0.000 0.242 57 D C -1.090 175.272 176.300 0.103 0.000 1.136 57 D CA -0.266 53.829 54.000 0.157 0.000 0.954 57 D CB -0.012 40.846 40.800 0.097 0.000 1.002 57 D HN 0.309 nan 8.370 nan 0.000 0.512 58 V N -0.106 119.853 119.914 0.076 0.000 3.159 58 V HA 0.599 4.718 4.120 -0.001 0.000 0.308 58 V C -0.490 175.524 176.094 -0.133 0.000 1.190 58 V CA -1.238 61.006 62.300 -0.093 0.000 1.037 58 V CB 1.823 33.485 31.823 -0.268 0.000 1.060 58 V HN 0.237 nan 8.190 nan 0.000 0.437 59 E N 1.177 121.283 120.200 -0.156 0.000 2.105 59 E HA 0.451 4.800 4.350 -0.001 0.000 0.285 59 E C -1.434 175.059 176.600 -0.179 0.000 1.055 59 E CA -0.519 55.838 56.400 -0.073 0.000 0.843 59 E CB 0.609 30.290 29.700 -0.032 0.000 1.067 59 E HN 0.566 nan 8.360 nan 0.000 0.398 60 F N 2.929 122.884 119.950 0.007 0.000 2.375 60 F HA 0.289 4.816 4.527 -0.001 0.000 0.333 60 F C 0.352 176.152 175.800 -0.001 0.000 1.104 60 F CA -0.224 57.774 58.000 -0.003 0.000 1.149 60 F CB 1.213 40.216 39.000 0.004 0.000 1.190 60 F HN 0.408 nan 8.300 nan 0.000 0.533 61 D N 3.568 124.063 120.400 0.157 0.000 2.591 61 D HA 0.236 4.875 4.640 -0.001 0.000 0.222 61 D C -2.761 173.584 176.300 0.075 0.000 1.360 61 D CA -1.646 52.408 54.000 0.089 0.000 0.967 61 D CB 1.331 42.153 40.800 0.035 0.000 1.456 61 D HN 0.049 nan 8.370 nan 0.000 0.588 62 P HA 0.203 nan 4.420 nan 0.000 0.269 62 P C -2.478 174.888 177.300 0.110 0.000 1.211 62 P CA -0.874 62.270 63.100 0.073 0.000 0.781 62 P CB -0.386 31.345 31.700 0.053 0.000 0.877 63 P HA 0.027 nan 4.420 nan 0.000 0.266 63 P C -0.024 177.312 177.300 0.060 0.000 1.193 63 P CA -0.086 63.074 63.100 0.100 0.000 0.770 63 P CB 0.156 31.893 31.700 0.062 0.000 0.836 64 L N 2.962 124.195 121.223 0.017 0.000 2.499 64 L HA 0.029 4.368 4.340 -0.001 0.000 0.273 64 L C 0.406 177.239 176.870 -0.062 0.000 1.195 64 L CA 0.637 55.380 54.840 -0.160 0.000 0.882 64 L CB -0.225 41.615 42.059 -0.365 0.000 1.133 64 L HN 0.352 nan 8.230 nan 0.000 0.483 65 E N 2.442 122.626 120.200 -0.026 0.000 2.343 65 E HA 0.089 4.438 4.350 -0.001 0.000 0.269 65 E C 1.065 177.621 176.600 -0.074 0.000 1.047 65 E CA 0.432 56.808 56.400 -0.040 0.000 0.874 65 E CB 0.929 30.596 29.700 -0.054 0.000 1.033 65 E HN 0.840 nan 8.360 nan 0.000 0.409 66 S N 3.388 119.039 115.700 -0.081 0.000 2.387 66 S HA -0.304 4.165 4.470 -0.001 0.000 0.230 66 S C 1.714 176.239 174.600 -0.125 0.000 1.035 66 S CA 1.677 59.829 58.200 -0.080 0.000 1.014 66 S CB -0.392 62.769 63.200 -0.065 0.000 0.836 66 S HN 0.649 nan 8.310 nan 0.000 0.466 67 K N 0.146 120.410 120.400 -0.227 0.000 2.281 67 K HA -0.134 4.185 4.320 -0.001 0.000 0.203 67 K C 0.811 177.203 176.600 -0.346 0.000 1.046 67 K CA 1.398 57.480 56.287 -0.342 0.000 0.938 67 K CB -0.472 31.706 32.500 -0.536 0.000 0.737 67 K HN 0.492 nan 8.250 nan 0.000 0.458 68 Y N 1.213 121.465 120.300 -0.080 0.000 2.507 68 Y HA 0.314 4.863 4.550 -0.001 0.000 0.254 68 Y C -0.094 175.754 175.900 -0.087 0.000 1.171 68 Y CA -0.975 57.073 58.100 -0.086 0.000 1.238 68 Y CB 0.298 38.679 38.460 -0.132 0.000 1.148 68 Y HN 0.181 nan 8.280 nan 0.000 0.525 69 E N 0.275 120.493 120.200 0.029 0.000 2.216 69 E HA 0.261 4.610 4.350 -0.001 0.000 0.279 69 E C -0.696 175.896 176.600 -0.013 0.000 0.997 69 E CA -0.579 55.827 56.400 0.011 0.000 0.817 69 E CB 1.133 30.827 29.700 -0.009 0.000 1.096 69 E HN 0.227 nan 8.360 nan 0.000 0.393 70 C N 6.988 126.297 119.300 0.015 0.000 2.566 70 C HA 0.291 4.750 4.460 -0.001 0.000 0.393 70 C C -1.446 173.556 174.990 0.019 0.000 1.309 70 C CA -1.757 57.266 59.018 0.008 0.000 1.801 70 C CB -0.039 27.754 27.740 0.089 0.000 2.493 70 C HN 0.718 nan 8.230 nan 0.000 0.575 71 P HA -0.111 nan 4.420 nan 0.000 0.219 71 P C 1.272 178.660 177.300 0.147 0.000 1.146 71 P CA 1.611 64.732 63.100 0.036 0.000 0.808 71 P CB 0.093 31.785 31.700 -0.014 0.000 0.779 72 I N -0.738 119.977 120.570 0.242 0.000 2.260 72 I HA -0.171 3.998 4.170 -0.001 0.000 0.237 72 I C 2.365 178.539 176.117 0.095 0.000 1.075 72 I CA 1.468 62.869 61.300 0.168 0.000 1.376 72 I CB -0.824 37.279 38.000 0.171 0.000 1.107 72 I HN 0.094 nan 8.210 nan 0.000 0.420 73 C N 0.061 119.416 119.300 0.092 0.000 2.594 73 C HA 0.333 4.792 4.460 -0.001 0.000 0.265 73 C C 1.551 176.576 174.990 0.058 0.000 1.351 73 C CA -0.693 58.361 59.018 0.061 0.000 1.744 73 C CB -1.137 26.633 27.740 0.051 0.000 1.890 73 C HN 0.584 nan 8.230 nan 0.000 0.551 74 L N -0.611 120.648 121.223 0.061 0.000 3.865 74 L HA -0.209 4.131 4.340 -0.001 0.000 0.408 74 L C 0.035 176.941 176.870 0.059 0.000 1.209 74 L CA 0.732 55.602 54.840 0.050 0.000 0.940 74 L CB -2.121 39.964 42.059 0.043 0.000 1.971 74 L HN 0.604 nan 8.230 nan 0.000 0.899 75 M N -0.885 118.759 119.600 0.072 0.000 2.755 75 M HA 0.712 5.191 4.480 -0.001 0.000 0.298 75 M C 0.570 176.937 176.300 0.111 0.000 1.251 75 M CA -0.348 55.015 55.300 0.106 0.000 0.817 75 M CB 1.712 34.385 32.600 0.122 0.000 1.760 75 M HN 0.085 nan 8.290 nan 0.000 0.473 76 A N 1.394 124.316 122.820 0.170 0.000 2.546 76 A HA 0.292 4.611 4.320 -0.001 0.000 0.243 76 A C -0.174 177.538 177.584 0.215 0.000 1.063 76 A CA -0.165 51.972 52.037 0.167 0.000 0.757 76 A CB -0.581 18.569 19.000 0.251 0.000 0.991 76 A HN 0.753 nan 8.150 nan 0.000 0.503 77 L N 2.793 124.110 121.223 0.157 0.000 2.628 77 L HA 0.039 4.378 4.340 -0.001 0.000 0.274 77 L C 1.217 178.156 176.870 0.116 0.000 1.209 77 L CA 0.556 55.469 54.840 0.122 0.000 0.930 77 L CB -0.042 42.093 42.059 0.126 0.000 1.183 77 L HN 0.764 nan 8.230 nan 0.000 0.492 78 R N 4.432 124.888 120.500 -0.072 0.000 2.295 78 R HA 0.160 4.499 4.340 -0.001 0.000 0.324 78 R C -0.547 175.716 176.300 -0.062 0.000 0.968 78 R CA -0.522 55.412 56.100 -0.277 0.000 0.837 78 R CB 0.767 30.731 30.300 -0.560 0.000 1.133 78 R HN 0.580 nan 8.270 nan 0.000 0.450 79 E N 1.210 121.425 120.200 0.025 0.000 2.246 79 E HA -0.200 4.149 4.350 -0.001 0.000 0.211 79 E C -0.929 175.714 176.600 0.072 0.000 1.278 79 E CA 1.034 57.464 56.400 0.050 0.000 0.694 79 E CB -1.627 28.085 29.700 0.020 0.000 1.166 79 E HN 0.772 nan 8.360 nan 0.000 0.370 80 A N 0.273 123.151 122.820 0.097 0.000 2.566 80 A HA 0.324 4.643 4.320 -0.001 0.000 0.245 80 A C 0.834 178.496 177.584 0.131 0.000 1.056 80 A CA 0.450 52.558 52.037 0.118 0.000 0.757 80 A CB 0.311 19.387 19.000 0.128 0.000 0.979 80 A HN 0.640 nan 8.150 nan 0.000 0.508 81 V N 0.780 120.786 119.914 0.154 0.000 2.914 81 V HA 0.753 4.873 4.120 -0.001 0.000 0.314 81 V C -0.526 175.690 176.094 0.204 0.000 1.084 81 V CA -0.847 61.554 62.300 0.170 0.000 0.963 81 V CB 1.583 33.494 31.823 0.147 0.000 1.025 81 V HN 0.960 nan 8.190 nan 0.000 0.432 82 Q N 1.405 121.331 119.800 0.210 0.000 2.342 82 Q HA 0.653 4.992 4.340 -0.001 0.000 0.267 82 Q C -0.215 175.925 176.000 0.234 0.000 1.038 82 Q CA -0.502 55.423 55.803 0.204 0.000 0.832 82 Q CB 2.279 31.103 28.738 0.142 0.000 1.323 82 Q HN 1.121 nan 8.270 nan 0.000 0.448 83 T N -0.438 114.262 114.554 0.243 0.000 2.902 83 T HA 0.380 4.729 4.350 -0.001 0.000 0.280 83 T C -2.029 172.778 174.700 0.179 0.000 0.992 83 T CA -1.606 60.628 62.100 0.224 0.000 1.015 83 T CB 0.951 69.987 68.868 0.278 0.000 1.044 83 T HN 0.403 nan 8.240 nan 0.000 0.520 84 P HA 0.032 nan 4.420 nan 0.000 0.218 84 P C 1.354 178.712 177.300 0.095 0.000 1.149 84 P CA 0.660 63.837 63.100 0.128 0.000 0.817 84 P CB -0.340 31.429 31.700 0.115 0.000 0.785 85 C N -2.789 116.586 119.300 0.124 0.000 2.509 85 C HA 0.664 5.124 4.460 -0.001 0.000 0.301 85 C C 1.604 176.618 174.990 0.041 0.000 1.317 85 C CA -0.483 58.605 59.018 0.118 0.000 1.667 85 C CB -1.684 26.173 27.740 0.195 0.000 1.717 85 C HN 0.425 nan 8.230 nan 0.000 0.595 86 G N 0.486 109.285 108.800 -0.002 0.000 2.221 86 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.265 86 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.265 86 G C -0.438 174.273 174.900 -0.314 0.000 1.041 86 G CA 0.480 45.496 45.100 -0.141 0.000 0.807 86 G HN 0.855 nan 8.290 nan 0.000 0.502 87 H N -0.764 118.334 119.070 0.048 0.000 2.495 87 H HA 0.655 5.211 4.556 -0.001 0.000 0.348 87 H C 0.621 175.890 175.328 -0.099 0.000 1.113 87 H CA -0.755 55.261 56.048 -0.053 0.000 1.195 87 H CB 1.037 30.800 29.762 0.003 0.000 1.521 87 H HN 0.314 nan 8.280 nan 0.000 0.509 88 R N 2.425 122.813 120.500 -0.186 0.000 2.457 88 R HA 0.522 4.861 4.340 -0.001 0.000 0.284 88 R C -1.066 174.952 176.300 -0.470 0.000 1.024 88 R CA -0.363 55.649 56.100 -0.147 0.000 1.025 88 R CB 0.935 31.197 30.300 -0.063 0.000 1.063 88 R HN 0.408 nan 8.270 nan 0.000 0.493 89 F N -0.518 119.483 119.950 0.085 0.000 2.686 89 F HA 0.286 4.812 4.527 -0.001 0.000 0.311 89 F C -0.317 175.509 175.800 0.044 0.000 1.128 89 F CA -0.933 57.102 58.000 0.057 0.000 0.946 89 F CB 1.144 40.168 39.000 0.040 0.000 1.336 89 F HN 0.387 nan 8.300 nan 0.000 0.457 90 C N 1.961 121.402 119.300 0.235 0.000 2.662 90 C HA 0.102 4.561 4.460 -0.001 0.000 0.420 90 C C 2.164 177.219 174.990 0.109 0.000 1.314 90 C CA -0.405 58.680 59.018 0.113 0.000 1.963 90 C CB 0.567 28.337 27.740 0.050 0.000 2.686 90 C HN 0.961 nan 8.230 nan 0.000 0.609 91 K N 1.775 122.215 120.400 0.066 0.000 2.103 91 K HA -0.173 4.146 4.320 -0.001 0.000 0.207 91 K C 1.989 178.594 176.600 0.008 0.000 1.048 91 K CA 1.859 58.171 56.287 0.043 0.000 0.930 91 K CB -0.196 32.321 32.500 0.028 0.000 0.716 91 K HN 0.826 nan 8.250 nan 0.000 0.444 92 A N 0.616 123.435 122.820 -0.002 0.000 1.898 92 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 92 A C 2.409 179.978 177.584 -0.025 0.000 1.181 92 A CA 1.476 53.501 52.037 -0.020 0.000 0.620 92 A CB -0.825 18.160 19.000 -0.025 0.000 0.819 92 A HN 0.552 nan 8.150 nan 0.000 0.442 93 C N -1.159 118.139 119.300 -0.004 0.000 2.453 93 C HA -0.063 4.396 4.460 -0.001 0.000 0.277 93 C C 2.452 177.389 174.990 -0.087 0.000 1.262 93 C CA 0.990 60.001 59.018 -0.012 0.000 1.718 93 C CB -1.283 26.492 27.740 0.058 0.000 2.031 93 C HN 0.666 nan 8.230 nan 0.000 0.480 94 I N 0.933 121.431 120.570 -0.119 0.000 2.315 94 I HA -0.100 4.070 4.170 -0.001 0.000 0.248 94 I C 2.144 178.136 176.117 -0.209 0.000 1.117 94 I CA 1.480 62.602 61.300 -0.297 0.000 1.404 94 I CB -0.408 37.397 38.000 -0.324 0.000 1.071 94 I HN 0.290 nan 8.210 nan 0.000 0.419 95 I N 0.199 120.693 120.570 -0.127 0.000 2.252 95 I HA -0.295 3.874 4.170 -0.001 0.000 0.245 95 I C 2.459 178.504 176.117 -0.120 0.000 1.102 95 I CA 1.369 62.599 61.300 -0.118 0.000 1.385 95 I CB -0.483 37.470 38.000 -0.079 0.000 1.064 95 I HN 0.220 nan 8.210 nan 0.000 0.414 96 K N 0.551 120.892 120.400 -0.098 0.000 2.097 96 K HA -0.195 4.124 4.320 -0.001 0.000 0.206 96 K C 2.322 178.861 176.600 -0.102 0.000 1.049 96 K CA 1.657 57.893 56.287 -0.084 0.000 0.933 96 K CB -0.071 32.392 32.500 -0.060 0.000 0.717 96 K HN 0.078 nan 8.250 nan 0.000 0.442 97 S N 0.371 115.990 115.700 -0.134 0.000 2.368 97 S HA -0.077 4.393 4.470 -0.001 0.000 0.224 97 S C 1.841 176.348 174.600 -0.156 0.000 1.029 97 S CA 1.099 59.210 58.200 -0.148 0.000 0.988 97 S CB -0.211 62.858 63.200 -0.217 0.000 0.838 97 S HN 0.340 nan 8.310 nan 0.000 0.462 98 I N 0.968 121.421 120.570 -0.195 0.000 2.133 98 I HA -0.092 4.078 4.170 -0.001 0.000 0.238 98 I C 1.400 177.380 176.117 -0.230 0.000 1.074 98 I CA 1.055 62.207 61.300 -0.247 0.000 1.342 98 I CB -0.257 37.553 38.000 -0.317 0.000 1.053 98 I HN 0.102 nan 8.210 nan 0.000 0.404 99 R N 1.384 121.774 120.500 -0.184 0.000 4.902 99 R HA -0.028 4.311 4.340 -0.001 0.000 0.201 99 R C -0.018 176.237 176.300 -0.074 0.000 2.020 99 R CA 0.265 56.292 56.100 -0.121 0.000 1.674 99 R CB -0.245 29.999 30.300 -0.093 0.000 1.349 99 R HN 0.406 nan 8.270 nan 0.000 0.813 100 D N -1.449 118.911 120.400 -0.067 0.000 1.068 100 D HA -0.019 4.620 4.640 -0.001 0.000 0.853 100 D C 0.566 176.846 176.300 -0.034 0.000 0.459 100 D CA 0.530 54.504 54.000 -0.043 0.000 1.343 100 D CB -0.647 40.124 40.800 -0.049 0.000 1.269 100 D HN 0.117 nan 8.370 nan 0.000 0.405 101 A N 0.653 123.444 122.820 -0.048 0.000 2.390 101 A HA 0.714 5.033 4.320 -0.001 0.000 0.232 101 A C 1.137 178.709 177.584 -0.019 0.000 1.233 101 A CA 1.267 53.283 52.037 -0.035 0.000 0.907 101 A CB 0.279 19.249 19.000 -0.049 0.000 0.967 101 A HN 0.964 nan 8.150 nan 0.000 0.512 102 G N -1.191 107.602 108.800 -0.012 0.000 2.515 102 G HA2 0.037 3.997 3.960 -0.001 0.000 0.686 102 G HA3 0.037 3.997 3.960 -0.001 0.000 0.686 102 G C -0.865 174.056 174.900 0.035 0.000 1.274 102 G CA -0.764 44.371 45.100 0.058 0.000 0.874 102 G HN 0.417 nan 8.290 nan 0.000 0.631 103 H N 1.299 120.347 119.070 -0.037 0.000 3.220 103 H HA 0.462 5.018 4.556 -0.001 0.000 0.225 103 H C 0.936 176.243 175.328 -0.034 0.000 1.869 103 H CA 0.959 56.984 56.048 -0.038 0.000 1.428 103 H CB -0.164 29.582 29.762 -0.027 0.000 1.792 103 H HN 0.721 nan 8.280 nan 0.000 0.595 104 K N -1.085 119.326 120.400 0.017 0.000 2.575 104 K HA 0.376 4.696 4.320 -0.001 0.000 0.279 104 K C -1.117 175.453 176.600 -0.050 0.000 0.969 104 K CA -1.000 55.290 56.287 0.004 0.000 0.868 104 K CB 0.816 33.325 32.500 0.014 0.000 1.457 104 K HN 0.177 nan 8.250 nan 0.000 0.426 105 C N 3.541 122.828 119.300 -0.022 0.000 2.629 105 C HA 0.262 4.721 4.460 -0.001 0.000 0.410 105 C C -0.728 174.231 174.990 -0.052 0.000 1.339 105 C CA -1.516 57.477 59.018 -0.041 0.000 1.810 105 C CB -0.004 27.783 27.740 0.078 0.000 2.549 105 C HN 0.758 nan 8.230 nan 0.000 0.589 106 P HA -0.091 nan 4.420 nan 0.000 0.225 106 P C 1.331 178.628 177.300 -0.005 0.000 1.148 106 P CA 1.363 64.432 63.100 -0.051 0.000 0.779 106 P CB 0.073 31.726 31.700 -0.080 0.000 0.780 107 V N 1.271 121.182 119.914 -0.005 0.000 2.535 107 V HA -0.107 4.012 4.120 -0.001 0.000 0.246 107 V C 1.460 177.496 176.094 -0.097 0.000 1.045 107 V CA 2.296 64.532 62.300 -0.107 0.000 1.058 107 V CB -0.940 30.639 31.823 -0.407 0.000 0.689 107 V HN 0.251 nan 8.190 nan 0.000 0.461 108 D N -2.913 117.449 120.400 -0.063 0.000 2.539 108 D HA 0.094 4.733 4.640 -0.001 0.000 0.232 108 D C 0.542 176.850 176.300 0.013 0.000 1.256 108 D CA -0.152 53.845 54.000 -0.006 0.000 0.810 108 D CB -0.394 40.429 40.800 0.039 0.000 1.090 108 D HN 0.186 nan 8.370 nan 0.000 0.519 109 N N -0.093 118.610 118.700 0.005 0.000 2.778 109 N HA -0.204 4.535 4.740 -0.001 0.000 0.249 109 N C -0.387 175.137 175.510 0.024 0.000 1.069 109 N CA 1.035 54.091 53.050 0.010 0.000 0.831 109 N CB -1.073 37.420 38.487 0.009 0.000 1.142 109 N HN 0.419 nan 8.380 nan 0.000 0.573 110 E N 0.665 120.888 120.200 0.039 0.000 2.392 110 E HA 0.247 4.596 4.350 -0.001 0.000 0.264 110 E C 0.606 177.234 176.600 0.046 0.000 1.024 110 E CA -0.170 56.261 56.400 0.050 0.000 0.903 110 E CB 0.450 30.196 29.700 0.077 0.000 0.963 110 E HN 0.167 nan 8.360 nan 0.000 0.432 111 I N 4.099 124.696 120.570 0.044 0.000 2.668 111 I HA -0.040 4.129 4.170 -0.001 0.000 0.285 111 I C -0.161 175.991 176.117 0.059 0.000 1.168 111 I CA 0.262 61.592 61.300 0.049 0.000 1.424 111 I CB 0.066 38.090 38.000 0.040 0.000 1.377 111 I HN 0.320 nan 8.210 nan 0.000 0.560 112 L N 8.489 129.752 121.223 0.066 0.000 2.436 112 L HA 0.575 4.914 4.340 -0.001 0.000 0.268 112 L C -1.232 175.675 176.870 0.062 0.000 0.974 112 L CA -0.211 54.659 54.840 0.051 0.000 0.826 112 L CB 1.614 43.681 42.059 0.013 0.000 1.291 112 L HN 0.389 nan 8.230 nan 0.000 0.406 113 L N 4.066 125.323 121.223 0.056 0.000 2.334 113 L HA 0.483 4.822 4.340 -0.001 0.000 0.276 113 L C 1.175 178.037 176.870 -0.014 0.000 1.014 113 L CA -0.544 54.336 54.840 0.066 0.000 0.815 113 L CB 1.887 43.998 42.059 0.086 0.000 1.268 113 L HN 0.758 nan 8.230 nan 0.000 0.428 114 E N 1.784 121.951 120.200 -0.055 0.000 2.130 114 E HA -0.266 4.083 4.350 -0.001 0.000 0.196 114 E C 1.339 177.900 176.600 -0.066 0.000 0.998 114 E CA 2.161 58.517 56.400 -0.074 0.000 0.806 114 E CB 0.182 29.831 29.700 -0.085 0.000 0.738 114 E HN 0.823 nan 8.360 nan 0.000 0.459 115 N N -0.280 118.387 118.700 -0.054 0.000 2.571 115 N HA -0.143 4.597 4.740 -0.001 0.000 0.189 115 N C 1.172 176.607 175.510 -0.125 0.000 1.154 115 N CA 0.691 53.690 53.050 -0.085 0.000 0.907 115 N CB 0.019 38.473 38.487 -0.056 0.000 0.977 115 N HN 0.242 nan 8.380 nan 0.000 0.449 116 Q N -0.294 119.457 119.800 -0.082 0.000 2.384 116 Q HA 0.251 4.590 4.340 -0.001 0.000 0.207 116 Q C -0.036 175.918 176.000 -0.076 0.000 0.904 116 Q CA -0.128 55.635 55.803 -0.067 0.000 0.933 116 Q CB 0.444 29.191 28.738 0.016 0.000 1.077 116 Q HN 0.427 nan 8.270 nan 0.000 0.522 117 L N 0.851 122.024 121.223 -0.083 0.000 2.439 117 L HA 0.168 4.507 4.340 -0.001 0.000 0.269 117 L C -0.397 176.399 176.870 -0.123 0.000 1.179 117 L CA 0.119 54.950 54.840 -0.015 0.000 0.828 117 L CB 0.255 42.315 42.059 0.002 0.000 1.106 117 L HN -0.037 nan 8.230 nan 0.000 0.467 118 F N 1.929 121.913 119.950 0.056 0.000 2.540 118 F HA 0.419 4.945 4.527 -0.002 0.000 0.317 118 F C -2.019 173.817 175.800 0.060 0.000 1.104 118 F CA -2.203 55.827 58.000 0.051 0.000 0.913 118 F CB 1.920 40.948 39.000 0.046 0.000 1.170 118 F HN 0.252 nan 8.300 nan 0.000 0.450 119 P HA -0.002 nan 4.420 nan 0.000 0.271 119 P C -0.710 176.704 177.300 0.191 0.000 1.233 119 P CA 0.034 63.246 63.100 0.188 0.000 0.764 119 P CB 0.870 32.659 31.700 0.148 0.000 0.825 120 D N 3.810 124.310 120.400 0.166 0.000 2.563 120 D HA 0.043 4.682 4.640 -0.001 0.000 0.222 120 D C 0.752 177.145 176.300 0.155 0.000 1.145 120 D CA -0.224 53.873 54.000 0.162 0.000 1.001 120 D CB -0.429 40.467 40.800 0.161 0.000 1.049 120 D HN 0.102 nan 8.370 nan 0.000 0.515 121 N N 1.442 120.227 118.700 0.143 0.000 2.453 121 N HA -0.145 4.594 4.740 -0.001 0.000 0.183 121 N C 1.367 176.940 175.510 0.104 0.000 1.041 121 N CA 0.235 53.349 53.050 0.107 0.000 0.900 121 N CB -0.084 38.458 38.487 0.091 0.000 0.961 121 N HN 0.448 nan 8.380 nan 0.000 0.443 122 F N 1.789 121.759 119.950 0.034 0.000 2.128 122 F HA -0.018 4.508 4.527 -0.001 0.000 0.295 122 F C 2.230 178.053 175.800 0.037 0.000 1.100 122 F CA 1.133 59.150 58.000 0.030 0.000 1.260 122 F CB -0.203 38.815 39.000 0.031 0.000 1.009 122 F HN 0.016 nan 8.300 nan 0.000 0.476 123 A N 0.310 123.281 122.820 0.252 0.000 1.902 123 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 123 A C 2.286 179.850 177.584 -0.034 0.000 1.181 123 A CA 1.847 53.991 52.037 0.179 0.000 0.623 123 A CB -0.876 18.280 19.000 0.261 0.000 0.818 123 A HN 0.466 nan 8.150 nan 0.000 0.443 124 K N -0.330 120.074 120.400 0.008 0.000 2.009 124 K HA -0.227 4.093 4.320 -0.001 0.000 0.210 124 K C 2.363 178.901 176.600 -0.104 0.000 1.049 124 K CA 1.762 58.043 56.287 -0.010 0.000 0.929 124 K CB -0.268 32.255 32.500 0.037 0.000 0.714 124 K HN 0.432 nan 8.250 nan 0.000 0.440 125 R N 0.479 120.891 120.500 -0.146 0.000 2.103 125 R HA -0.166 4.173 4.340 -0.001 0.000 0.242 125 R C 1.971 178.105 176.300 -0.277 0.000 1.142 125 R CA 1.861 57.839 56.100 -0.203 0.000 0.960 125 R CB -0.077 30.080 30.300 -0.238 0.000 0.858 125 R HN 0.281 nan 8.270 nan 0.000 0.439 126 E N 0.600 120.572 120.200 -0.379 0.000 2.051 126 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 126 E C 2.130 178.457 176.600 -0.454 0.000 0.991 126 E CA 1.428 57.570 56.400 -0.430 0.000 0.799 126 E CB -0.240 29.163 29.700 -0.495 0.000 0.748 126 E HN 0.487 nan 8.360 nan 0.000 0.449 127 I N 1.021 121.297 120.570 -0.490 0.000 2.286 127 I HA -0.250 3.919 4.170 -0.001 0.000 0.248 127 I C 2.317 178.301 176.117 -0.222 0.000 1.115 127 I CA 0.871 61.934 61.300 -0.395 0.000 1.392 127 I CB -0.242 37.605 38.000 -0.255 0.000 1.065 127 I HN 0.029 nan 8.210 nan 0.000 0.418 128 L N 0.292 121.390 121.223 -0.209 0.000 2.551 128 L HA -0.074 4.265 4.340 -0.001 0.000 0.228 128 L C 2.248 178.998 176.870 -0.200 0.000 1.153 128 L CA 0.865 55.579 54.840 -0.210 0.000 0.851 128 L CB -0.437 41.518 42.059 -0.173 0.000 0.959 128 L HN 0.338 nan 8.230 nan 0.000 0.451 129 S N -1.457 114.134 115.700 -0.182 0.000 2.540 129 S HA 0.153 4.622 4.470 -0.001 0.000 0.218 129 S C 0.538 175.081 174.600 -0.094 0.000 0.977 129 S CA -0.455 57.656 58.200 -0.148 0.000 0.918 129 S CB 0.001 63.115 63.200 -0.144 0.000 0.806 129 S HN 0.038 nan 8.310 nan 0.000 0.496 130 L N 3.375 124.559 121.223 -0.065 0.000 2.410 130 L HA 0.337 4.676 4.340 -0.001 0.000 0.273 130 L C 0.460 177.371 176.870 0.069 0.000 1.152 130 L CA 0.239 55.105 54.840 0.043 0.000 0.855 130 L CB 0.098 42.247 42.059 0.151 0.000 1.129 130 L HN 0.328 nan 8.230 nan 0.000 0.463 131 M N 4.723 124.361 119.600 0.064 0.000 2.238 131 M HA 0.262 4.741 4.480 -0.001 0.000 0.350 131 M C -0.104 176.191 176.300 -0.009 0.000 1.321 131 M CA 0.031 55.342 55.300 0.017 0.000 1.097 131 M CB 0.516 33.128 32.600 0.020 0.000 1.713 131 M HN 0.403 nan 8.290 nan 0.000 0.455 132 V N 1.430 121.273 119.914 -0.118 0.000 3.001 132 V HA 0.671 4.791 4.120 -0.001 0.000 0.314 132 V C -0.409 175.596 176.094 -0.149 0.000 1.099 132 V CA -1.261 60.894 62.300 -0.241 0.000 0.989 132 V CB 2.317 33.857 31.823 -0.473 0.000 1.040 132 V HN 0.770 nan 8.190 nan 0.000 0.434 133 K N 1.062 121.377 120.400 -0.142 0.000 2.110 133 K HA 0.560 4.879 4.320 -0.001 0.000 0.263 133 K C -0.492 176.065 176.600 -0.071 0.000 0.975 133 K CA -0.387 55.849 56.287 -0.086 0.000 0.895 133 K CB 1.791 34.251 32.500 -0.067 0.000 1.060 133 K HN 0.929 nan 8.250 nan 0.000 0.448 134 C N 4.367 123.653 119.300 -0.025 0.000 2.637 134 C HA 0.172 4.632 4.460 -0.001 0.000 0.418 134 C C -0.609 174.395 174.990 0.023 0.000 1.319 134 C CA -1.572 57.473 59.018 0.045 0.000 1.949 134 C CB -0.176 27.662 27.740 0.163 0.000 2.639 134 C HN 0.742 nan 8.230 nan 0.000 0.594 135 P HA -0.032 nan 4.420 nan 0.000 0.231 135 P C -0.163 177.159 177.300 0.037 0.000 1.168 135 P CA 0.726 63.839 63.100 0.021 0.000 0.779 135 P CB -0.103 31.609 31.700 0.021 0.000 0.844 136 N N 2.250 120.995 118.700 0.076 0.000 2.483 136 N HA 0.018 4.757 4.740 -0.001 0.000 0.264 136 N C 0.482 176.025 175.510 0.054 0.000 1.197 136 N CA 0.403 53.517 53.050 0.108 0.000 0.927 136 N CB 0.382 38.995 38.487 0.210 0.000 1.065 136 N HN 0.128 nan 8.380 nan 0.000 0.461 137 E N 0.628 120.872 120.200 0.073 0.000 2.480 137 E HA 0.056 4.405 4.350 -0.001 0.000 0.258 137 E C 1.110 177.706 176.600 -0.007 0.000 0.984 137 E CA 0.681 57.102 56.400 0.035 0.000 0.930 137 E CB 0.412 30.160 29.700 0.079 0.000 0.936 137 E HN 0.838 nan 8.360 nan 0.000 0.466 138 G N 2.853 111.537 108.800 -0.194 0.000 2.284 138 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.230 138 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.230 138 G C 0.527 174.753 174.900 -1.124 0.000 1.021 138 G CA 0.047 44.875 45.100 -0.455 0.000 0.619 138 G HN 0.658 nan 8.290 nan 0.000 0.510 139 C N 1.583 120.231 119.300 -1.087 0.000 2.593 139 C HA 0.691 5.151 4.460 -0.001 0.000 0.409 139 C C 1.852 176.594 174.990 -0.414 0.000 1.304 139 C CA 0.156 58.652 59.018 -0.870 0.000 2.007 139 C CB -0.257 27.328 27.740 -0.258 0.000 2.614 139 C HN 0.426 nan 8.230 nan 0.000 0.585 140 L N 5.466 126.453 121.223 -0.393 0.000 2.906 140 L HA 0.215 4.554 4.340 -0.001 0.000 0.255 140 L C 0.590 177.321 176.870 -0.231 0.000 1.166 140 L CA -0.222 54.454 54.840 -0.273 0.000 0.977 140 L CB -0.662 41.242 42.059 -0.258 0.000 1.313 140 L HN 0.704 nan 8.230 nan 0.000 0.549 141 H N 2.123 121.125 119.070 -0.113 0.000 2.848 141 H HA 0.214 4.769 4.556 -0.001 0.000 0.341 141 H C -0.228 175.008 175.328 -0.154 0.000 1.060 141 H CA 0.706 56.666 56.048 -0.146 0.000 1.444 141 H CB 1.032 30.635 29.762 -0.265 0.000 1.446 141 H HN 0.037 nan 8.280 nan 0.000 0.583 142 K N 3.683 124.086 120.400 0.004 0.000 2.316 142 K HA 0.491 4.811 4.320 -0.001 0.000 0.251 142 K C -0.237 176.339 176.600 -0.040 0.000 0.934 142 K CA -0.652 55.614 56.287 -0.035 0.000 0.802 142 K CB 1.724 34.207 32.500 -0.029 0.000 1.171 142 K HN 0.645 nan 8.250 nan 0.000 0.426 143 M N -0.292 119.277 119.600 -0.053 0.000 2.949 143 M HA 0.399 4.879 4.480 -0.001 0.000 0.270 143 M C -1.405 174.880 176.300 -0.024 0.000 1.221 143 M CA -0.933 54.353 55.300 -0.023 0.000 0.818 143 M CB 1.510 34.089 32.600 -0.035 0.000 1.635 143 M HN 0.353 nan 8.290 nan 0.000 0.492 144 E N 1.219 121.427 120.200 0.014 0.000 2.373 144 E HA 0.104 4.454 4.350 -0.001 0.000 0.267 144 E C 0.599 177.122 176.600 -0.128 0.000 1.032 144 E CA -0.349 56.010 56.400 -0.067 0.000 0.889 144 E CB 1.487 31.119 29.700 -0.113 0.000 0.984 144 E HN 0.581 nan 8.360 nan 0.000 0.425 145 L N 5.370 126.491 121.223 -0.171 0.000 2.051 145 L HA -0.267 4.072 4.340 -0.001 0.000 0.214 145 L C 2.245 178.979 176.870 -0.227 0.000 1.076 145 L CA 2.031 56.727 54.840 -0.239 0.000 0.758 145 L CB -0.409 41.470 42.059 -0.301 0.000 0.890 145 L HN 0.549 nan 8.230 nan 0.000 0.433 146 R N -2.053 118.286 120.500 -0.269 0.000 2.293 146 R HA -0.155 4.184 4.340 -0.001 0.000 0.219 146 R C 1.344 177.528 176.300 -0.193 0.000 1.091 146 R CA 1.959 57.901 56.100 -0.263 0.000 1.004 146 R CB -0.973 29.117 30.300 -0.349 0.000 0.865 146 R HN 0.591 nan 8.270 nan 0.000 0.469 147 H N -0.793 118.248 119.070 -0.047 0.000 2.705 147 H HA 0.115 4.671 4.556 -0.001 0.000 0.269 147 H C 1.494 176.830 175.328 0.014 0.000 0.998 147 H CA -0.207 55.832 56.048 -0.014 0.000 1.193 147 H CB 0.597 30.345 29.762 -0.024 0.000 1.485 147 H HN 0.040 nan 8.280 nan 0.000 0.521 148 L N 1.568 122.841 121.223 0.083 0.000 2.042 148 L HA -0.161 4.178 4.340 -0.001 0.000 0.210 148 L C 2.215 179.148 176.870 0.105 0.000 1.076 148 L CA 1.840 56.728 54.840 0.079 0.000 0.749 148 L CB -0.335 41.714 42.059 -0.016 0.000 0.893 148 L HN 0.258 nan 8.230 nan 0.000 0.432 149 E N -0.830 119.413 120.200 0.071 0.000 2.058 149 E HA -0.310 4.040 4.350 -0.001 0.000 0.194 149 E C 1.862 178.492 176.600 0.050 0.000 0.997 149 E CA 1.611 58.045 56.400 0.056 0.000 0.801 149 E CB -0.169 29.563 29.700 0.053 0.000 0.746 149 E HN 0.646 nan 8.360 nan 0.000 0.450 150 D N -0.933 119.518 120.400 0.085 0.000 2.178 150 D HA -0.196 4.443 4.640 -0.001 0.000 0.202 150 D C 1.879 178.240 176.300 0.101 0.000 0.974 150 D CA 1.360 55.411 54.000 0.084 0.000 0.841 150 D CB -0.124 40.751 40.800 0.125 0.000 0.953 150 D HN 0.270 nan 8.370 nan 0.000 0.478 151 H N 0.273 119.375 119.070 0.054 0.000 2.353 151 H HA 0.010 4.565 4.556 -0.001 0.000 0.300 151 H C 1.917 177.272 175.328 0.044 0.000 1.090 151 H CA 1.882 57.960 56.048 0.050 0.000 1.327 151 H CB -0.107 29.663 29.762 0.014 0.000 1.383 151 H HN 0.184 nan 8.280 nan 0.000 0.508 152 Q N -0.422 119.310 119.800 -0.113 0.000 2.234 152 Q HA -0.092 4.247 4.340 -0.001 0.000 0.206 152 Q C 2.241 178.131 176.000 -0.184 0.000 0.980 152 Q CA 1.017 56.736 55.803 -0.140 0.000 0.869 152 Q CB -0.063 28.664 28.738 -0.018 0.000 0.912 152 Q HN 0.621 nan 8.270 nan 0.000 0.436 153 A N -0.006 122.676 122.820 -0.231 0.000 2.167 153 A HA -0.116 4.203 4.320 -0.001 0.000 0.214 153 A C 1.098 178.361 177.584 -0.534 0.000 1.151 153 A CA 0.823 52.645 52.037 -0.359 0.000 0.735 153 A CB -0.049 18.696 19.000 -0.425 0.000 0.802 153 A HN 0.335 nan 8.150 nan 0.000 0.467 154 H N -2.614 116.365 119.070 -0.153 0.000 3.360 154 H HA 0.102 4.657 4.556 -0.001 0.000 0.262 154 H C 0.449 175.674 175.328 -0.172 0.000 1.149 154 H CA -0.413 55.554 56.048 -0.134 0.000 1.181 154 H CB -0.588 29.114 29.762 -0.101 0.000 1.564 154 H HN 0.401 nan 8.280 nan 0.000 0.565 155 C N 3.425 122.585 119.300 -0.234 0.000 2.590 155 C HA -0.030 4.429 4.460 -0.001 0.000 0.411 155 C C 1.514 176.530 174.990 0.044 0.000 1.420 155 C CA 0.009 58.945 59.018 -0.137 0.000 1.643 155 C CB -0.163 27.480 27.740 -0.163 0.000 2.528 155 C HN 0.487 nan 8.230 nan 0.000 0.606 156 E N 3.166 123.409 120.200 0.072 0.000 2.427 156 E HA 0.008 4.357 4.350 -0.001 0.000 0.196 156 E C 0.671 177.208 176.600 -0.106 0.000 1.028 156 E CA 1.067 57.428 56.400 -0.064 0.000 0.864 156 E CB -0.146 29.438 29.700 -0.193 0.000 0.813 156 E HN 0.847 nan 8.360 nan 0.000 0.514 157 F N 0.479 120.581 119.950 0.252 0.000 2.727 157 F HA 0.350 4.876 4.527 -0.001 0.000 0.302 157 F C 0.928 176.809 175.800 0.135 0.000 1.097 157 F CA -0.418 57.744 58.000 0.270 0.000 1.330 157 F CB 0.077 39.217 39.000 0.234 0.000 1.084 157 F HN -0.122 nan 8.300 nan 0.000 0.578 158 A N 1.314 124.247 122.820 0.189 0.000 2.401 158 A HA 0.434 4.753 4.320 -0.001 0.000 0.259 158 A C 0.214 177.822 177.584 0.041 0.000 1.103 158 A CA -0.447 51.648 52.037 0.097 0.000 0.789 158 A CB 0.119 19.142 19.000 0.039 0.000 1.035 158 A HN 0.253 nan 8.150 nan 0.000 0.491 159 L N 1.967 123.205 121.223 0.026 0.000 2.473 159 L HA 0.356 4.695 4.340 -0.001 0.000 0.268 159 L C 0.486 177.348 176.870 -0.014 0.000 1.215 159 L CA 0.321 55.154 54.840 -0.011 0.000 0.823 159 L CB 0.532 42.574 42.059 -0.028 0.000 1.099 159 L HN 0.859 nan 8.230 nan 0.000 0.483 160 M N 1.388 120.980 119.600 -0.012 0.000 2.471 160 M HA 0.312 4.791 4.480 -0.001 0.000 0.284 160 M C -2.089 174.229 176.300 0.031 0.000 1.203 160 M CA -0.681 54.622 55.300 0.006 0.000 0.915 160 M CB 2.342 34.948 32.600 0.011 0.000 1.734 160 M HN 0.387 nan 8.290 nan 0.000 0.485 161 D N 2.462 122.880 120.400 0.029 0.000 2.225 161 D HA 0.286 4.925 4.640 -0.001 0.000 0.248 161 D C -0.570 175.793 176.300 0.106 0.000 1.096 161 D CA 0.156 54.187 54.000 0.051 0.000 0.863 161 D CB 1.409 42.222 40.800 0.021 0.000 1.156 161 D HN 0.619 nan 8.370 nan 0.000 0.450 162 C N 6.016 125.432 119.300 0.194 0.000 2.648 162 C HA 0.174 4.633 4.460 -0.001 0.000 0.415 162 C C -0.806 174.257 174.990 0.122 0.000 1.366 162 C CA -1.431 57.709 59.018 0.202 0.000 1.756 162 C CB 0.162 28.108 27.740 0.344 0.000 2.549 162 C HN 0.569 nan 8.230 nan 0.000 0.597 163 P HA -0.088 nan 4.420 nan 0.000 0.231 163 P C 0.626 177.954 177.300 0.048 0.000 1.158 163 P CA 1.474 64.602 63.100 0.048 0.000 0.763 163 P CB 0.280 31.996 31.700 0.026 0.000 0.805 164 Q N -0.991 118.850 119.800 0.067 0.000 2.423 164 Q HA 0.049 4.388 4.340 -0.001 0.000 0.231 164 Q C 2.039 178.089 176.000 0.082 0.000 0.894 164 Q CA 1.039 56.877 55.803 0.058 0.000 0.938 164 Q CB -0.314 28.445 28.738 0.035 0.000 1.079 164 Q HN 0.400 nan 8.270 nan 0.000 0.552 165 C N -1.277 118.103 119.300 0.132 0.000 3.336 165 C HA 0.323 4.782 4.460 -0.001 0.000 0.291 165 C C 0.239 175.301 174.990 0.119 0.000 1.363 165 C CA -0.409 58.693 59.018 0.140 0.000 1.737 165 C CB 0.662 28.528 27.740 0.211 0.000 2.274 165 C HN 0.393 nan 8.230 nan 0.000 0.663 166 Q N -0.006 119.860 119.800 0.110 0.000 2.284 166 Q HA -0.223 4.116 4.340 -0.001 0.000 0.205 166 Q C 0.025 176.048 176.000 0.039 0.000 0.682 166 Q CA 1.569 57.412 55.803 0.067 0.000 1.401 166 Q CB -1.752 27.008 28.738 0.037 0.000 1.643 166 Q HN 0.834 nan 8.270 nan 0.000 0.717 167 R N 1.934 122.476 120.500 0.070 0.000 2.641 167 R HA 0.308 4.647 4.340 -0.001 0.000 0.269 167 R C -1.989 174.145 176.300 -0.278 0.000 1.074 167 R CA -1.234 54.797 56.100 -0.114 0.000 1.133 167 R CB 0.280 30.504 30.300 -0.125 0.000 1.029 167 R HN 0.010 nan 8.270 nan 0.000 0.488 168 P HA 0.275 nan 4.420 nan 0.000 0.288 168 P C -1.133 175.640 177.300 -0.878 0.000 1.267 168 P CA -0.060 62.770 63.100 -0.449 0.000 0.815 168 P CB 0.795 32.325 31.700 -0.283 0.000 0.989 169 F N -0.908 118.958 119.950 -0.139 0.000 2.641 169 F HA 0.302 4.829 4.527 -0.001 0.000 0.308 169 F C 0.579 176.265 175.800 -0.190 0.000 1.105 169 F CA -0.809 57.089 58.000 -0.170 0.000 0.964 169 F CB 1.782 40.686 39.000 -0.160 0.000 1.294 169 F HN 0.193 nan 8.300 nan 0.000 0.442 170 Q N 1.870 121.599 119.800 -0.117 0.000 2.364 170 Q HA 0.113 4.452 4.340 -0.001 0.000 0.267 170 Q C 1.098 176.876 176.000 -0.369 0.000 0.999 170 Q CA -0.160 55.475 55.803 -0.280 0.000 0.886 170 Q CB 1.269 29.733 28.738 -0.456 0.000 1.243 170 Q HN 0.634 nan 8.270 nan 0.000 0.415 171 K N 2.103 122.381 120.400 -0.202 0.000 2.160 171 K HA -0.214 4.105 4.320 -0.001 0.000 0.206 171 K C 1.590 178.107 176.600 -0.138 0.000 1.047 171 K CA 1.725 57.935 56.287 -0.127 0.000 0.930 171 K CB -0.135 32.338 32.500 -0.045 0.000 0.720 171 K HN 0.658 nan 8.250 nan 0.000 0.450 172 F N -2.011 117.888 119.950 -0.085 0.000 2.451 172 F HA -0.095 4.431 4.527 -0.002 0.000 0.299 172 F C 2.066 177.866 175.800 -0.000 0.000 1.101 172 F CA 0.933 58.876 58.000 -0.096 0.000 1.436 172 F CB -0.449 38.425 39.000 -0.210 0.000 1.074 172 F HN 0.111 nan 8.300 nan 0.000 0.553 173 H N -0.041 118.733 119.070 -0.494 0.000 2.648 173 H HA 0.094 4.649 4.556 -0.001 0.000 0.265 173 H C 1.948 177.162 175.328 -0.190 0.000 0.961 173 H CA 0.302 56.193 56.048 -0.263 0.000 1.185 173 H CB 0.204 29.721 29.762 -0.408 0.000 1.449 173 H HN 0.377 nan 8.280 nan 0.000 0.523 174 I N 2.272 122.713 120.570 -0.215 0.000 2.113 174 I HA -0.363 3.806 4.170 -0.001 0.000 0.242 174 I C 1.578 177.558 176.117 -0.228 0.000 1.064 174 I CA 1.909 63.096 61.300 -0.188 0.000 1.320 174 I CB -0.528 37.420 38.000 -0.086 0.000 1.028 174 I HN 0.318 nan 8.210 nan 0.000 0.406 175 N N -0.006 118.583 118.700 -0.185 0.000 2.104 175 N HA -0.186 4.554 4.740 -0.001 0.000 0.190 175 N C 1.991 177.358 175.510 -0.237 0.000 1.024 175 N CA 1.680 54.629 53.050 -0.169 0.000 0.853 175 N CB -0.273 38.147 38.487 -0.110 0.000 1.008 175 N HN 0.383 nan 8.380 nan 0.000 0.424 176 I N 0.154 120.533 120.570 -0.320 0.000 2.226 176 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 176 I C 2.398 178.249 176.117 -0.443 0.000 1.100 176 I CA 1.155 62.243 61.300 -0.353 0.000 1.374 176 I CB -0.246 37.528 38.000 -0.376 0.000 1.057 176 I HN 0.227 nan 8.210 nan 0.000 0.413 177 H N 1.197 119.824 119.070 -0.738 0.000 2.293 177 H HA -0.141 4.414 4.556 -0.001 0.000 0.300 177 H C 2.160 177.245 175.328 -0.404 0.000 1.082 177 H CA 1.989 57.656 56.048 -0.634 0.000 1.308 177 H CB -0.155 29.041 29.762 -0.944 0.000 1.375 177 H HN 0.195 nan 8.280 nan 0.000 0.495 178 I N -0.159 120.168 120.570 -0.405 0.000 2.208 178 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 178 I C 1.896 177.837 176.117 -0.294 0.000 1.097 178 I CA 1.365 62.479 61.300 -0.309 0.000 1.363 178 I CB -0.117 37.788 38.000 -0.158 0.000 1.051 178 I HN 0.296 nan 8.210 nan 0.000 0.413 179 L N -0.535 120.527 121.223 -0.268 0.000 2.416 179 L HA 0.001 4.340 4.340 -0.001 0.000 0.216 179 L C 1.959 178.671 176.870 -0.264 0.000 1.098 179 L CA 0.695 55.400 54.840 -0.224 0.000 0.840 179 L CB -0.104 41.855 42.059 -0.168 0.000 0.981 179 L HN 0.103 nan 8.230 nan 0.000 0.462 180 K N -1.285 118.933 120.400 -0.304 0.000 2.474 180 K HA 0.127 4.447 4.320 -0.001 0.000 0.202 180 K C 0.609 177.003 176.600 -0.343 0.000 1.248 180 K CA 0.098 56.205 56.287 -0.299 0.000 0.946 180 K CB 0.667 33.040 32.500 -0.212 0.000 1.102 180 K HN 0.018 nan 8.250 nan 0.000 0.541 181 D N 0.313 120.486 120.400 -0.378 0.000 2.455 181 D HA 0.012 4.651 4.640 -0.001 0.000 0.228 181 D C 0.184 176.259 176.300 -0.373 0.000 1.070 181 D CA 0.015 53.827 54.000 -0.314 0.000 0.881 181 D CB 0.111 40.823 40.800 -0.147 0.000 1.087 181 D HN 0.031 nan 8.370 nan 0.000 0.498 182 C N 3.372 122.274 119.300 -0.663 0.000 2.592 182 C HA 0.054 4.513 4.460 -0.001 0.000 0.408 182 C C -0.956 173.955 174.990 -0.131 0.000 1.436 182 C CA -1.014 57.717 59.018 -0.479 0.000 1.595 182 C CB 0.448 27.873 27.740 -0.525 0.000 2.487 182 C HN 0.079 nan 8.230 nan 0.000 0.610 183 P HA -0.057 nan 4.420 nan 0.000 0.222 183 P C 1.136 178.510 177.300 0.124 0.000 1.147 183 P CA 1.222 64.402 63.100 0.134 0.000 0.790 183 P CB 0.015 31.794 31.700 0.130 0.000 0.780 184 R N -0.481 120.062 120.500 0.071 0.000 2.334 184 R HA 0.126 4.465 4.340 -0.001 0.000 0.216 184 R C 0.767 177.086 176.300 0.032 0.000 0.905 184 R CA -0.079 56.056 56.100 0.058 0.000 1.064 184 R CB -0.737 29.598 30.300 0.057 0.000 1.046 184 R HN 0.403 nan 8.270 nan 0.000 0.508 185 R N 1.341 121.843 120.500 0.003 0.000 2.570 185 R HA 0.054 4.393 4.340 -0.001 0.000 0.277 185 R C -0.473 175.839 176.300 0.020 0.000 1.039 185 R CA -0.027 56.053 56.100 -0.032 0.000 1.065 185 R CB 0.485 30.715 30.300 -0.116 0.000 0.964 185 R HN -0.185 nan 8.270 nan 0.000 0.428 186 Q N 2.396 122.195 119.800 -0.001 0.000 2.304 186 Q HA 0.230 4.569 4.340 -0.001 0.000 0.260 186 Q C -0.073 175.933 176.000 0.010 0.000 0.965 186 Q CA -0.286 55.519 55.803 0.005 0.000 0.898 186 Q CB 1.621 30.353 28.738 -0.010 0.000 1.196 186 Q HN 0.599 nan 8.270 nan 0.000 0.402 187 V N -0.777 119.149 119.914 0.021 0.000 2.962 187 V HA 0.736 4.855 4.120 -0.001 0.000 0.313 187 V C -0.267 175.814 176.094 -0.021 0.000 1.099 187 V CA -0.907 61.409 62.300 0.027 0.000 0.971 187 V CB 2.358 34.251 31.823 0.116 0.000 1.028 187 V HN 0.597 nan 8.190 nan 0.000 0.430 188 S N 1.375 117.062 115.700 -0.021 0.000 2.578 188 S HA 0.491 4.960 4.470 -0.001 0.000 0.283 188 S C -0.166 174.408 174.600 -0.043 0.000 1.195 188 S CA -0.352 57.822 58.200 -0.043 0.000 1.050 188 S CB 1.367 64.552 63.200 -0.024 0.000 1.012 188 S HN 1.235 nan 8.310 nan 0.000 0.511 189 C N 2.778 122.039 119.300 -0.065 0.000 2.514 189 C HA 0.229 4.689 4.460 -0.001 0.000 0.392 189 C C 1.398 176.396 174.990 0.013 0.000 1.294 189 C CA -0.499 58.506 59.018 -0.022 0.000 1.957 189 C CB -0.902 26.843 27.740 0.009 0.000 2.541 189 C HN 0.886 nan 8.230 nan 0.000 0.569 190 D N 3.161 123.575 120.400 0.023 0.000 2.309 190 D HA -0.104 4.535 4.640 -0.001 0.000 0.212 190 D C 1.374 177.689 176.300 0.025 0.000 0.968 190 D CA 1.339 55.351 54.000 0.021 0.000 0.882 190 D CB 0.114 40.926 40.800 0.021 0.000 0.918 190 D HN 0.685 nan 8.370 nan 0.000 0.503 191 N N -0.137 118.586 118.700 0.039 0.000 2.420 191 N HA -0.042 4.698 4.740 -0.001 0.000 0.185 191 N C 1.951 177.485 175.510 0.040 0.000 1.033 191 N CA 0.842 53.914 53.050 0.037 0.000 0.879 191 N CB -0.012 38.498 38.487 0.039 0.000 1.071 191 N HN 0.313 nan 8.380 nan 0.000 0.437 192 C N -0.616 118.721 119.300 0.062 0.000 3.038 192 C HA 0.782 5.241 4.460 -0.001 0.000 0.279 192 C C 1.307 176.321 174.990 0.039 0.000 1.276 192 C CA -0.079 58.973 59.018 0.057 0.000 1.697 192 C CB -0.184 27.609 27.740 0.089 0.000 2.032 192 C HN 0.421 nan 8.230 nan 0.000 0.636 193 A N 0.095 122.930 122.820 0.026 0.000 2.979 193 A HA 0.081 4.400 4.320 -0.001 0.000 0.260 193 A C 0.718 178.295 177.584 -0.011 0.000 1.282 193 A CA 0.999 53.039 52.037 0.004 0.000 0.971 193 A CB -2.264 16.740 19.000 0.006 0.000 1.124 193 A HN 2.215 nan 8.150 nan 0.000 0.826 194 A N 0.167 122.979 122.820 -0.015 0.000 2.462 194 A HA 0.595 4.914 4.320 -0.001 0.000 0.243 194 A C 0.649 178.161 177.584 -0.120 0.000 1.076 194 A CA 0.921 52.926 52.037 -0.052 0.000 0.773 194 A CB 0.268 19.247 19.000 -0.035 0.000 1.010 194 A HN 1.790 nan 8.150 nan 0.000 0.493 195 S N 2.213 117.859 115.700 -0.090 0.000 2.489 195 S HA 0.745 5.214 4.470 -0.001 0.000 0.291 195 S C -0.261 174.276 174.600 -0.106 0.000 1.151 195 S CA -0.497 57.652 58.200 -0.086 0.000 1.082 195 S CB 0.021 63.194 63.200 -0.044 0.000 1.019 195 S HN 0.912 nan 8.310 nan 0.000 0.492 196 M N 3.116 122.651 119.600 -0.109 0.000 2.721 196 M HA 0.762 5.241 4.480 -0.001 0.000 0.271 196 M C -0.927 175.349 176.300 -0.040 0.000 1.259 196 M CA -1.158 54.086 55.300 -0.095 0.000 0.835 196 M CB 1.257 33.749 32.600 -0.180 0.000 1.689 196 M HN 0.527 nan 8.290 nan 0.000 0.470 197 A N 0.955 123.764 122.820 -0.019 0.000 2.440 197 A HA 0.381 4.700 4.320 -0.001 0.000 0.251 197 A C 0.340 177.944 177.584 0.033 0.000 1.089 197 A CA -0.420 51.632 52.037 0.025 0.000 0.779 197 A CB -0.195 18.820 19.000 0.026 0.000 1.022 197 A HN 0.854 nan 8.150 nan 0.000 0.492 198 F N 1.967 121.891 119.950 -0.043 0.000 2.154 198 F HA -0.268 4.258 4.527 -0.001 0.000 0.301 198 F C 2.251 178.038 175.800 -0.021 0.000 1.087 198 F CA 2.630 60.607 58.000 -0.039 0.000 1.274 198 F CB -0.027 38.944 39.000 -0.049 0.000 1.009 198 F HN 0.823 nan 8.300 nan 0.000 0.485 199 E N -1.167 119.020 120.200 -0.022 0.000 2.338 199 E HA -0.192 4.157 4.350 -0.001 0.000 0.197 199 E C 0.904 177.424 176.600 -0.133 0.000 1.007 199 E CA 1.427 57.776 56.400 -0.086 0.000 0.849 199 E CB -0.462 29.259 29.700 0.036 0.000 0.774 199 E HN 0.392 nan 8.360 nan 0.000 0.506 200 D N 1.229 121.562 120.400 -0.113 0.000 2.349 200 D HA -0.032 4.607 4.640 -0.001 0.000 0.214 200 D C 1.542 177.788 176.300 -0.090 0.000 1.063 200 D CA 0.445 54.401 54.000 -0.074 0.000 0.847 200 D CB 0.256 41.039 40.800 -0.028 0.000 0.933 200 D HN 0.456 nan 8.370 nan 0.000 0.513 201 K N 1.494 121.773 120.400 -0.202 0.000 2.026 201 K HA -0.193 4.127 4.320 -0.001 0.000 0.208 201 K C 1.832 178.377 176.600 -0.091 0.000 1.048 201 K CA 1.190 57.372 56.287 -0.174 0.000 0.929 201 K CB -0.107 32.199 32.500 -0.323 0.000 0.713 201 K HN -0.010 nan 8.250 nan 0.000 0.439 202 E N 1.103 121.215 120.200 -0.147 0.000 2.049 202 E HA -0.224 4.125 4.350 -0.001 0.000 0.198 202 E C 2.100 178.680 176.600 -0.034 0.000 1.007 202 E CA 1.922 58.271 56.400 -0.085 0.000 0.809 202 E CB -0.171 29.474 29.700 -0.091 0.000 0.749 202 E HN 0.451 nan 8.360 nan 0.000 0.450 203 I N 0.199 120.753 120.570 -0.028 0.000 2.194 203 I HA -0.322 3.848 4.170 -0.001 0.000 0.246 203 I C 2.537 178.658 176.117 0.006 0.000 1.093 203 I CA 1.810 63.104 61.300 -0.010 0.000 1.355 203 I CB -0.422 37.577 38.000 -0.003 0.000 1.046 203 I HN 0.334 nan 8.210 nan 0.000 0.413 204 H N 1.058 120.095 119.070 -0.056 0.000 2.421 204 H HA -0.187 4.368 4.556 -0.001 0.000 0.298 204 H C 1.842 177.147 175.328 -0.038 0.000 1.087 204 H CA 1.861 57.883 56.048 -0.044 0.000 1.330 204 H CB -0.001 29.733 29.762 -0.047 0.000 1.388 204 H HN 0.293 nan 8.280 nan 0.000 0.526 205 D N 0.438 120.853 120.400 0.026 0.000 2.104 205 D HA -0.182 4.457 4.640 -0.001 0.000 0.194 205 D C 1.222 177.472 176.300 -0.083 0.000 0.994 205 D CA 1.445 55.435 54.000 -0.016 0.000 0.830 205 D CB -0.384 40.417 40.800 0.002 0.000 0.959 205 D HN 0.739 nan 8.370 nan 0.000 0.452 206 Q N 0.476 120.233 119.800 -0.072 0.000 2.414 206 Q HA 0.122 4.461 4.340 -0.001 0.000 0.286 206 Q C -0.106 175.836 176.000 -0.098 0.000 0.941 206 Q CA 0.194 55.955 55.803 -0.071 0.000 0.951 206 Q CB 0.006 28.716 28.738 -0.046 0.000 1.188 206 Q HN 0.047 nan 8.270 nan 0.000 0.418 207 N N -0.333 118.269 118.700 -0.164 0.000 2.170 207 N HA 0.070 4.809 4.740 -0.001 0.000 0.230 207 N C -0.636 174.724 175.510 -0.250 0.000 1.402 207 N CA -0.233 52.711 53.050 -0.177 0.000 0.830 207 N CB 0.084 38.480 38.487 -0.153 0.000 1.259 207 N HN 0.240 nan 8.380 nan 0.000 0.532 208 C N 1.457 120.601 119.300 -0.259 0.000 2.912 208 C HA 0.092 4.551 4.460 -0.001 0.000 0.285 208 C C -1.380 173.539 174.990 -0.118 0.000 1.422 208 C CA 0.295 59.180 59.018 -0.221 0.000 2.039 208 C CB -1.018 26.640 27.740 -0.136 0.000 2.177 208 C HN 0.391 nan 8.230 nan 0.000 0.703 209 P HA -0.140 nan 4.420 nan 0.000 0.105 209 P C -0.709 176.577 177.300 -0.024 0.000 0.856 209 P CA 0.948 64.027 63.100 -0.035 0.000 1.007 209 P CB -0.440 31.252 31.700 -0.013 0.000 1.630 210 L N 0.000 121.212 121.223 -0.019 0.000 2.949 210 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 210 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 210 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 210 L HN 0.000 nan 8.230 nan 0.000 0.502