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 1gzh_1_C DATA FIRST_RESID 95 DATA SEQUENCE SSVPSQKTYQ GSYGFRLGFL HSGTAKSVTC TYSPALNKMF CQLAKTCPVQ DATA SEQUENCE LWVDSTPPPG TRVRAMAIYK QSQHMTEVVR RCPHHERCSD SDGLAPPQHL DATA SEQUENCE IRVEGNLRVE YLDDRNTFRH SVVVPYEPPE VGSDCTTIHY NYMCNSSCMG DATA SEQUENCE GMNRRPILTI ITLEDSSGNL LGRNSFEVRV CACPGRDRRT EEENLR 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 95 S HA 0.000 nan 4.470 nan 0.000 0.327 95 S C 0.000 174.598 174.600 -0.003 0.000 1.055 95 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 95 S CB 0.000 63.225 63.200 0.041 0.000 0.593 96 S N 1.259 116.951 115.700 -0.012 0.000 2.558 96 S HA 0.277 4.748 4.470 0.002 0.000 0.287 96 S C 0.690 175.285 174.600 -0.008 0.000 1.321 96 S CA 0.319 58.515 58.200 -0.008 0.000 1.048 96 S CB 0.760 63.952 63.200 -0.014 0.000 0.844 96 S HN 1.483 nan 8.310 nan 0.000 0.512 97 V N 7.075 126.989 119.914 -0.000 0.000 2.572 97 V HA 0.403 4.524 4.120 0.002 0.000 0.291 97 V C -1.840 174.248 176.094 -0.010 0.000 1.039 97 V CA -1.791 60.509 62.300 0.001 0.000 1.055 97 V CB 0.441 32.271 31.823 0.011 0.000 0.969 97 V HN 0.904 nan 8.190 nan 0.000 0.482 98 P HA 0.098 nan 4.420 nan 0.000 0.269 98 P C -0.249 177.043 177.300 -0.014 0.000 1.209 98 P CA 0.060 63.148 63.100 -0.019 0.000 0.776 98 P CB 0.780 32.465 31.700 -0.025 0.000 0.876 99 S N 0.631 116.323 115.700 -0.012 0.000 2.576 99 S HA 0.036 4.508 4.470 0.002 0.000 0.276 99 S C 0.974 175.575 174.600 0.002 0.000 1.339 99 S CA -0.315 57.880 58.200 -0.009 0.000 1.039 99 S CB 0.045 63.235 63.200 -0.018 0.000 0.902 99 S HN 0.604 nan 8.310 nan 0.000 0.516 100 Q N 2.525 122.328 119.800 0.005 0.000 2.149 100 Q HA 0.308 4.649 4.340 0.002 0.000 0.221 100 Q C -0.207 175.811 176.000 0.030 0.000 0.807 100 Q CA -0.430 55.380 55.803 0.013 0.000 1.000 100 Q CB 0.007 28.744 28.738 -0.002 0.000 1.157 100 Q HN 0.499 nan 8.270 nan 0.000 0.487 101 K N 2.575 122.992 120.400 0.028 0.000 2.430 101 K HA 0.074 4.395 4.320 0.002 0.000 0.280 101 K C -0.571 176.080 176.600 0.086 0.000 1.063 101 K CA 0.257 56.568 56.287 0.039 0.000 1.071 101 K CB 0.541 33.046 32.500 0.009 0.000 0.899 101 K HN 0.110 nan 8.250 nan 0.000 0.473 102 T N 3.751 118.356 114.554 0.085 0.000 2.933 102 T HA -0.106 4.246 4.350 0.002 0.000 0.306 102 T C -0.653 174.167 174.700 0.201 0.000 1.045 102 T CA 0.629 62.793 62.100 0.106 0.000 1.143 102 T CB 0.004 68.911 68.868 0.065 0.000 1.003 102 T HN 0.403 nan 8.240 nan 0.000 0.540 103 Y N 2.479 122.804 120.300 0.042 0.000 2.379 103 Y HA 0.239 4.790 4.550 0.003 0.000 0.342 103 Y C 0.801 176.765 175.900 0.106 0.000 1.126 103 Y CA -1.025 57.114 58.100 0.065 0.000 1.310 103 Y CB 0.360 38.865 38.460 0.076 0.000 1.115 103 Y HN 0.689 nan 8.280 nan 0.000 0.505 104 Q N 3.634 123.386 119.800 -0.080 0.000 2.224 104 Q HA 0.153 4.494 4.340 0.002 0.000 0.203 104 Q C 1.285 177.160 176.000 -0.209 0.000 0.970 104 Q CA 0.999 56.751 55.803 -0.085 0.000 0.865 104 Q CB 0.113 28.826 28.738 -0.042 0.000 0.922 104 Q HN 0.979 nan 8.270 nan 0.000 0.445 105 G N 0.567 109.020 108.800 -0.578 0.000 2.752 105 G HA2 -0.344 3.618 3.960 0.002 0.000 0.234 105 G HA3 -0.344 3.618 3.960 0.002 0.000 0.234 105 G C 0.621 175.336 174.900 -0.308 0.000 1.367 105 G CA 0.104 44.825 45.100 -0.633 0.000 0.879 105 G HN 0.343 nan 8.290 nan 0.000 0.563 106 S N -1.331 114.152 115.700 -0.361 0.000 2.419 106 S HA -0.089 4.383 4.470 0.002 0.000 0.233 106 S C 1.676 175.970 174.600 -0.510 0.000 1.016 106 S CA 2.193 60.126 58.200 -0.445 0.000 0.974 106 S CB -0.169 62.681 63.200 -0.582 0.000 0.786 106 S HN 0.630 nan 8.310 nan 0.000 0.492 107 Y N 1.912 122.161 120.300 -0.085 0.000 2.490 107 Y HA 0.409 4.960 4.550 0.002 0.000 0.281 107 Y C 1.705 177.604 175.900 -0.001 0.000 1.174 107 Y CA -0.702 57.361 58.100 -0.062 0.000 1.295 107 Y CB -0.730 37.654 38.460 -0.126 0.000 1.062 107 Y HN 0.339 nan 8.280 nan 0.000 0.522 108 G N 1.151 109.995 108.800 0.073 0.000 2.350 108 G HA2 -0.343 3.618 3.960 0.002 0.000 0.298 108 G HA3 -0.343 3.618 3.960 0.002 0.000 0.298 108 G C -0.216 174.805 174.900 0.201 0.000 1.037 108 G CA -0.176 44.980 45.100 0.093 0.000 1.074 108 G HN 0.289 nan 8.290 nan 0.000 0.511 109 F N 2.623 122.586 119.950 0.021 0.000 2.471 109 F HA 0.583 5.112 4.527 0.002 0.000 0.365 109 F C 0.904 176.735 175.800 0.052 0.000 1.095 109 F CA -1.378 56.649 58.000 0.045 0.000 1.174 109 F CB 0.390 39.402 39.000 0.019 0.000 1.105 109 F HN 0.571 nan 8.300 nan 0.000 0.535 110 R N 6.005 126.452 120.500 -0.088 0.000 2.836 110 R HA 0.738 5.079 4.340 0.002 0.000 0.269 110 R C -1.896 174.248 176.300 -0.260 0.000 1.010 110 R CA -1.119 54.790 56.100 -0.318 0.000 0.930 110 R CB 1.640 31.852 30.300 -0.147 0.000 1.218 110 R HN 0.638 nan 8.270 nan 0.000 0.473 111 L N -0.019 121.020 121.223 -0.307 0.000 2.334 111 L HA 0.778 5.120 4.340 0.002 0.000 0.270 111 L C 0.342 176.975 176.870 -0.394 0.000 1.018 111 L CA -0.814 53.863 54.840 -0.272 0.000 0.811 111 L CB 2.093 43.956 42.059 -0.328 0.000 1.271 111 L HN 0.963 nan 8.230 nan 0.000 0.443 112 G N 0.249 108.720 108.800 -0.549 0.000 2.672 112 G HA2 0.769 4.730 3.960 0.002 0.000 0.292 112 G HA3 0.769 4.730 3.960 0.002 0.000 0.292 112 G C -1.870 172.420 174.900 -1.017 0.000 1.375 112 G CA -0.315 44.466 45.100 -0.532 0.000 0.890 112 G HN 0.253 nan 8.290 nan 0.000 0.476 113 F N -0.427 119.324 119.950 -0.332 0.000 2.608 113 F HA 0.475 5.003 4.527 0.001 0.000 0.309 113 F C 0.436 176.058 175.800 -0.296 0.000 1.103 113 F CA -0.835 56.927 58.000 -0.397 0.000 0.954 113 F CB 1.790 40.279 39.000 -0.852 0.000 1.267 113 F HN 0.282 nan 8.300 nan 0.000 0.444 114 L N 2.552 123.769 121.223 -0.010 0.000 2.456 114 L HA 0.118 4.459 4.340 0.002 0.000 0.266 114 L C 0.205 176.991 176.870 -0.141 0.000 1.258 114 L CA -0.210 54.583 54.840 -0.079 0.000 0.823 114 L CB 0.172 42.250 42.059 0.031 0.000 1.100 114 L HN 0.524 nan 8.230 nan 0.000 0.531 115 H N 0.048 119.191 119.070 0.123 0.000 2.473 115 H HA 0.454 5.012 4.556 0.004 0.000 0.327 115 H C -0.754 174.629 175.328 0.093 0.000 1.105 115 H CA -0.378 55.738 56.048 0.114 0.000 1.280 115 H CB 1.765 31.579 29.762 0.087 0.000 1.450 115 H HN 0.466 nan 8.280 nan 0.000 0.492 116 S N 0.550 116.360 115.700 0.183 0.000 2.564 116 S HA 0.447 4.919 4.470 0.002 0.000 0.274 116 S C 0.625 175.275 174.600 0.083 0.000 1.124 116 S CA -0.668 57.603 58.200 0.118 0.000 0.869 116 S CB 2.350 65.609 63.200 0.099 0.000 1.105 116 S HN 0.835 nan 8.310 nan 0.000 0.472 117 G N 0.673 109.507 108.800 0.058 0.000 2.529 117 G HA2 0.398 4.359 3.960 0.002 0.000 0.277 117 G HA3 0.398 4.359 3.960 0.002 0.000 0.277 117 G C 0.526 175.433 174.900 0.011 0.000 1.383 117 G CA 0.471 45.590 45.100 0.032 0.000 1.050 117 G HN 0.916 nan 8.290 nan 0.000 0.526 118 T N -3.894 110.655 114.554 -0.009 0.000 3.328 118 T HA 0.604 4.955 4.350 0.002 0.000 0.305 118 T C 0.678 175.356 174.700 -0.037 0.000 0.939 118 T CA 0.579 62.657 62.100 -0.038 0.000 0.950 118 T CB -0.099 68.730 68.868 -0.064 0.000 1.182 118 T HN 0.979 nan 8.240 nan 0.000 0.545 119 A N 2.082 124.892 122.820 -0.017 0.000 2.409 119 A HA 0.428 4.749 4.320 0.002 0.000 0.246 119 A C 1.512 179.087 177.584 -0.015 0.000 1.099 119 A CA -0.082 51.947 52.037 -0.014 0.000 0.789 119 A CB 0.297 19.295 19.000 -0.003 0.000 1.053 119 A HN 0.433 nan 8.150 nan 0.000 0.503 120 K N 0.355 120.748 120.400 -0.012 0.000 2.044 120 K HA -0.153 4.169 4.320 0.002 0.000 0.210 120 K C 2.447 179.049 176.600 0.004 0.000 1.049 120 K CA 1.741 58.023 56.287 -0.007 0.000 0.927 120 K CB -0.323 32.175 32.500 -0.002 0.000 0.713 120 K HN 0.636 nan 8.250 nan 0.000 0.443 121 S N 0.885 116.590 115.700 0.009 0.000 2.404 121 S HA -0.175 4.296 4.470 0.002 0.000 0.230 121 S C 0.988 175.602 174.600 0.023 0.000 1.046 121 S CA 1.205 59.415 58.200 0.017 0.000 1.135 121 S CB -0.414 62.795 63.200 0.016 0.000 1.056 121 S HN 0.223 nan 8.310 nan 0.000 0.426 122 V N 2.666 122.593 119.914 0.022 0.000 2.889 122 V HA -0.142 3.980 4.120 0.002 0.000 0.293 122 V C 1.711 177.830 176.094 0.041 0.000 1.273 122 V CA 1.483 63.801 62.300 0.031 0.000 1.365 122 V CB 0.493 32.333 31.823 0.027 0.000 0.837 122 V HN 0.857 nan 8.190 nan 0.000 0.492 123 T N 2.597 117.180 114.554 0.049 0.000 3.014 123 T HA 0.046 4.397 4.350 0.002 0.000 0.263 123 T C 0.588 175.331 174.700 0.071 0.000 1.078 123 T CA 0.696 62.831 62.100 0.059 0.000 1.135 123 T CB -0.060 68.842 68.868 0.057 0.000 0.895 123 T HN 0.876 nan 8.240 nan 0.000 0.480 124 C N 1.295 120.638 119.300 0.072 0.000 2.817 124 C HA 0.662 5.124 4.460 0.002 0.000 0.385 124 C C -0.798 174.249 174.990 0.095 0.000 1.050 124 C CA -0.413 58.658 59.018 0.088 0.000 1.245 124 C CB 0.645 28.436 27.740 0.086 0.000 1.706 124 C HN 0.476 nan 8.230 nan 0.000 0.488 125 T N 4.371 118.996 114.554 0.119 0.000 2.893 125 T HA 0.629 4.981 4.350 0.002 0.000 0.293 125 T C -1.654 173.151 174.700 0.176 0.000 1.027 125 T CA -0.206 61.966 62.100 0.120 0.000 0.988 125 T CB 1.259 70.160 68.868 0.057 0.000 1.043 125 T HN 0.690 nan 8.240 nan 0.000 0.461 126 Y N 2.719 123.018 120.300 -0.002 0.000 2.377 126 Y HA 0.642 5.193 4.550 0.002 0.000 0.339 126 Y C -0.162 175.723 175.900 -0.025 0.000 1.011 126 Y CA -0.617 57.425 58.100 -0.097 0.000 1.093 126 Y CB 1.682 39.951 38.460 -0.319 0.000 1.201 126 Y HN 0.515 nan 8.280 nan 0.000 0.455 127 S N 7.991 123.226 115.700 -0.774 0.000 2.474 127 S HA 0.367 4.838 4.470 0.002 0.000 0.320 127 S C -2.145 171.953 174.600 -0.837 0.000 1.067 127 S CA -1.753 56.116 58.200 -0.551 0.000 1.127 127 S CB 0.923 64.038 63.200 -0.140 0.000 0.971 127 S HN 0.678 nan 8.310 nan 0.000 0.472 128 P HA -0.089 nan 4.420 nan 0.000 0.215 128 P C 1.510 178.741 177.300 -0.115 0.000 1.153 128 P CA 1.453 64.449 63.100 -0.173 0.000 0.853 128 P CB 0.099 31.840 31.700 0.068 0.000 0.788 129 A N -0.718 122.040 122.820 -0.104 0.000 1.859 129 A HA -0.203 4.118 4.320 0.002 0.000 0.217 129 A C 1.852 179.404 177.584 -0.054 0.000 1.198 129 A CA 1.992 53.995 52.037 -0.056 0.000 0.629 129 A CB -1.655 17.315 19.000 -0.049 0.000 0.830 129 A HN 0.122 nan 8.150 nan 0.000 0.446 130 L N -0.939 120.236 121.223 -0.080 0.000 2.567 130 L HA 0.146 4.488 4.340 0.002 0.000 0.225 130 L C 0.816 177.642 176.870 -0.073 0.000 1.119 130 L CA 0.751 55.561 54.840 -0.049 0.000 0.871 130 L CB -0.985 41.075 42.059 0.001 0.000 1.036 130 L HN 0.652 nan 8.230 nan 0.000 0.459 131 N N 0.877 119.489 118.700 -0.147 0.000 2.727 131 N HA -0.284 4.457 4.740 0.002 0.000 0.251 131 N C -0.082 175.388 175.510 -0.065 0.000 1.040 131 N CA 0.773 53.788 53.050 -0.058 0.000 0.712 131 N CB -0.722 37.823 38.487 0.096 0.000 0.912 131 N HN 0.509 nan 8.380 nan 0.000 0.545 132 K N 0.527 120.746 120.400 -0.301 0.000 2.464 132 K HA 0.474 4.796 4.320 0.002 0.000 0.253 132 K C -0.776 175.611 176.600 -0.356 0.000 0.933 132 K CA -0.935 55.196 56.287 -0.260 0.000 0.801 132 K CB 1.059 33.365 32.500 -0.324 0.000 1.271 132 K HN 0.281 nan 8.250 nan 0.000 0.430 133 M N 4.107 123.545 119.600 -0.269 0.000 2.336 133 M HA 0.480 4.961 4.480 0.002 0.000 0.342 133 M C -1.821 174.248 176.300 -0.384 0.000 1.128 133 M CA -0.468 54.730 55.300 -0.169 0.000 1.016 133 M CB 0.797 33.352 32.600 -0.075 0.000 1.665 133 M HN 0.527 nan 8.290 nan 0.000 0.445 134 F N 4.520 124.422 119.950 -0.081 0.000 2.493 134 F HA 0.686 5.214 4.527 0.003 0.000 0.329 134 F C -0.121 175.649 175.800 -0.051 0.000 1.126 134 F CA -0.592 57.364 58.000 -0.073 0.000 0.937 134 F CB 1.653 40.614 39.000 -0.064 0.000 1.146 134 F HN 0.907 nan 8.300 nan 0.000 0.442 135 C N 0.617 119.962 119.300 0.076 0.000 3.288 135 C HA 0.687 5.148 4.460 0.002 0.000 0.318 135 C C -1.077 173.951 174.990 0.064 0.000 1.356 135 C CA -1.110 57.948 59.018 0.066 0.000 1.359 135 C CB 1.437 29.203 27.740 0.044 0.000 1.688 135 C HN 0.845 nan 8.230 nan 0.000 0.467 136 Q N 0.860 120.709 119.800 0.080 0.000 2.227 136 Q HA 0.478 4.819 4.340 0.002 0.000 0.245 136 Q C -0.297 175.761 176.000 0.098 0.000 0.926 136 Q CA -0.595 55.257 55.803 0.081 0.000 0.895 136 Q CB 1.562 30.346 28.738 0.076 0.000 1.230 136 Q HN 0.761 nan 8.270 nan 0.000 0.450 137 L N 1.709 122.987 121.223 0.092 0.000 2.578 137 L HA 0.004 4.345 4.340 0.002 0.000 0.279 137 L C -0.117 176.822 176.870 0.116 0.000 1.227 137 L CA 0.413 55.313 54.840 0.101 0.000 0.900 137 L CB 0.038 42.145 42.059 0.080 0.000 1.144 137 L HN 0.981 nan 8.230 nan 0.000 0.496 138 A N 4.168 127.070 122.820 0.137 0.000 2.303 138 A HA -0.167 4.155 4.320 0.002 0.000 0.286 138 A C -0.218 177.438 177.584 0.121 0.000 1.429 138 A CA 0.946 53.060 52.037 0.128 0.000 0.738 138 A CB -1.171 17.891 19.000 0.103 0.000 1.149 138 A HN 0.612 nan 8.150 nan 0.000 0.364 139 K N 0.259 120.744 120.400 0.142 0.000 2.543 139 K HA 0.393 4.715 4.320 0.002 0.000 0.255 139 K C -0.217 176.460 176.600 0.129 0.000 0.934 139 K CA -0.461 55.896 56.287 0.117 0.000 0.810 139 K CB 1.590 34.150 32.500 0.101 0.000 1.315 139 K HN 0.476 nan 8.250 nan 0.000 0.433 140 T N 1.249 115.854 114.554 0.084 0.000 2.765 140 T HA -0.078 4.273 4.350 0.002 0.000 0.275 140 T C 0.212 174.933 174.700 0.034 0.000 1.007 140 T CA 0.423 62.539 62.100 0.027 0.000 1.175 140 T CB -0.539 68.282 68.868 -0.079 0.000 0.993 140 T HN 0.424 nan 8.240 nan 0.000 0.510 141 C N 7.905 127.269 119.300 0.107 0.000 2.301 141 C HA 0.377 4.839 4.460 0.002 0.000 0.313 141 C C -2.236 172.846 174.990 0.153 0.000 1.121 141 C CA -1.692 57.447 59.018 0.201 0.000 1.507 141 C CB 0.084 28.097 27.740 0.455 0.000 1.975 141 C HN 0.640 nan 8.230 nan 0.000 0.425 142 P HA 0.303 nan 4.420 nan 0.000 0.282 142 P C -0.729 176.643 177.300 0.120 0.000 1.262 142 P CA 0.130 63.228 63.100 -0.003 0.000 0.773 142 P CB 0.854 32.500 31.700 -0.091 0.000 0.879 143 V N 4.913 124.908 119.914 0.134 0.000 2.487 143 V HA 0.298 4.420 4.120 0.002 0.000 0.298 143 V C 0.011 176.061 176.094 -0.073 0.000 1.028 143 V CA -0.579 61.703 62.300 -0.031 0.000 0.860 143 V CB 1.650 33.629 31.823 0.260 0.000 0.991 143 V HN 0.441 nan 8.190 nan 0.000 0.427 144 Q N 4.390 124.042 119.800 -0.247 0.000 2.256 144 Q HA 0.662 5.003 4.340 0.002 0.000 0.257 144 Q C -1.182 174.871 176.000 0.089 0.000 0.936 144 Q CA -0.544 55.225 55.803 -0.057 0.000 0.903 144 Q CB 2.476 31.250 28.738 0.060 0.000 1.263 144 Q HN 0.589 nan 8.270 nan 0.000 0.440 145 L N 2.440 123.726 121.223 0.105 0.000 2.272 145 L HA 0.459 4.800 4.340 0.002 0.000 0.289 145 L C -1.116 175.869 176.870 0.192 0.000 1.032 145 L CA -0.540 54.485 54.840 0.308 0.000 0.810 145 L CB 0.577 42.804 42.059 0.280 0.000 1.205 145 L HN 0.532 nan 8.230 nan 0.000 0.422 146 W N 3.794 125.214 121.300 0.201 0.000 2.656 146 W HA 0.654 5.314 4.660 0.001 0.000 0.327 146 W C -0.640 176.004 176.519 0.207 0.000 1.041 146 W CA -0.728 56.698 57.345 0.135 0.000 1.229 146 W CB 2.005 31.491 29.460 0.044 0.000 1.397 146 W HN 0.167 nan 8.180 nan 0.000 0.479 147 V N -0.652 119.462 119.914 0.334 0.000 2.925 147 V HA 0.498 4.619 4.120 0.002 0.000 0.311 147 V C -0.088 176.126 176.094 0.200 0.000 1.104 147 V CA -0.836 61.617 62.300 0.256 0.000 0.954 147 V CB 2.480 34.386 31.823 0.140 0.000 1.022 147 V HN 0.538 nan 8.190 nan 0.000 0.427 148 D N 1.440 121.942 120.400 0.171 0.000 2.249 148 D HA 0.119 4.761 4.640 0.002 0.000 0.205 148 D C 0.572 176.937 176.300 0.109 0.000 0.962 148 D CA 1.173 55.249 54.000 0.127 0.000 0.860 148 D CB 0.566 41.420 40.800 0.091 0.000 0.955 148 D HN 0.642 nan 8.370 nan 0.000 0.505 149 S N -0.430 115.353 115.700 0.137 0.000 2.557 149 S HA 0.293 4.765 4.470 0.002 0.000 0.291 149 S C -0.398 174.299 174.600 0.161 0.000 1.116 149 S CA -0.715 57.573 58.200 0.147 0.000 0.992 149 S CB 2.430 65.720 63.200 0.151 0.000 1.028 149 S HN -0.127 nan 8.310 nan 0.000 0.484 150 T N 5.955 120.562 114.554 0.087 0.000 2.829 150 T HA 0.194 4.545 4.350 0.002 0.000 0.293 150 T C -2.015 172.609 174.700 -0.128 0.000 0.970 150 T CA -0.493 61.611 62.100 0.006 0.000 1.168 150 T CB -0.193 68.702 68.868 0.046 0.000 0.911 150 T HN 0.371 nan 8.240 nan 0.000 0.535 151 P HA 0.224 nan 4.420 nan 0.000 0.274 151 P C -2.567 174.488 177.300 -0.408 0.000 1.231 151 P CA -1.733 60.793 63.100 -0.957 0.000 0.790 151 P CB -0.179 30.667 31.700 -1.423 0.000 0.951 152 P HA 0.118 nan 4.420 nan 0.000 0.268 152 P C -2.306 174.947 177.300 -0.078 0.000 1.205 152 P CA -1.249 61.790 63.100 -0.102 0.000 0.771 152 P CB -0.861 30.809 31.700 -0.049 0.000 0.858 153 P HA -0.001 nan 4.420 nan 0.000 0.266 153 P C 0.955 178.245 177.300 -0.016 0.000 1.195 153 P CA 0.981 64.082 63.100 0.002 0.000 0.768 153 P CB 0.038 31.737 31.700 -0.002 0.000 0.838 154 G N 1.171 109.966 108.800 -0.009 0.000 2.211 154 G HA2 -0.161 3.801 3.960 0.002 0.000 0.201 154 G HA3 -0.161 3.801 3.960 0.002 0.000 0.201 154 G C 0.201 175.084 174.900 -0.030 0.000 0.997 154 G CA -0.137 44.951 45.100 -0.019 0.000 0.652 154 G HN 0.638 nan 8.290 nan 0.000 0.500 155 T N 2.470 116.998 114.554 -0.043 0.000 2.907 155 T HA 0.602 4.954 4.350 0.002 0.000 0.298 155 T C 0.520 175.209 174.700 -0.017 0.000 1.017 155 T CA 0.120 62.165 62.100 -0.092 0.000 1.118 155 T CB 1.162 69.867 68.868 -0.272 0.000 0.948 155 T HN 0.405 nan 8.240 nan 0.000 0.531 156 R N 1.064 121.539 120.500 -0.042 0.000 2.854 156 R HA 0.677 5.019 4.340 0.002 0.000 0.271 156 R C -1.373 174.916 176.300 -0.019 0.000 0.996 156 R CA -0.943 55.151 56.100 -0.009 0.000 0.961 156 R CB 1.917 32.207 30.300 -0.017 0.000 1.182 156 R HN 0.334 nan 8.270 nan 0.000 0.479 157 V N 2.293 122.216 119.914 0.014 0.000 2.350 157 V HA 0.375 4.497 4.120 0.002 0.000 0.285 157 V C 0.051 176.184 176.094 0.065 0.000 1.014 157 V CA -0.698 61.624 62.300 0.038 0.000 0.831 157 V CB 1.296 33.170 31.823 0.085 0.000 1.000 157 V HN 0.585 nan 8.190 nan 0.000 0.433 158 R N 3.503 124.043 120.500 0.067 0.000 2.540 158 R HA 0.825 5.167 4.340 0.002 0.000 0.287 158 R C -0.480 175.876 176.300 0.094 0.000 0.980 158 R CA -0.302 55.837 56.100 0.064 0.000 0.966 158 R CB 1.591 31.913 30.300 0.036 0.000 1.106 158 R HN 0.777 nan 8.270 nan 0.000 0.480 159 A N 5.032 127.890 122.820 0.064 0.000 2.343 159 A HA 0.577 4.898 4.320 0.002 0.000 0.308 159 A C -1.113 176.436 177.584 -0.059 0.000 1.092 159 A CA -0.749 51.282 52.037 -0.011 0.000 0.751 159 A CB 1.417 20.373 19.000 -0.074 0.000 1.203 159 A HN 0.796 nan 8.150 nan 0.000 0.452 160 M N 2.736 122.281 119.600 -0.091 0.000 2.421 160 M HA 0.702 5.183 4.480 0.002 0.000 0.287 160 M C -1.167 175.047 176.300 -0.142 0.000 1.183 160 M CA -0.477 54.763 55.300 -0.100 0.000 0.916 160 M CB 2.022 34.582 32.600 -0.066 0.000 1.701 160 M HN 0.966 nan 8.290 nan 0.000 0.470 161 A N 4.887 127.612 122.820 -0.157 0.000 2.325 161 A HA 0.919 5.240 4.320 0.002 0.000 0.333 161 A C -0.902 176.545 177.584 -0.228 0.000 1.155 161 A CA -0.761 51.160 52.037 -0.194 0.000 0.814 161 A CB 0.755 19.645 19.000 -0.183 0.000 1.206 161 A HN 0.944 nan 8.150 nan 0.000 0.482 162 I N -2.234 118.193 120.570 -0.238 0.000 2.994 162 I HA 0.555 4.726 4.170 0.002 0.000 0.306 162 I C -1.333 174.643 176.117 -0.234 0.000 1.195 162 I CA -1.093 60.071 61.300 -0.225 0.000 1.001 162 I CB 1.723 39.664 38.000 -0.097 0.000 1.244 162 I HN 0.617 nan 8.210 nan 0.000 0.437 163 Y N 2.125 122.414 120.300 -0.019 0.000 2.346 163 Y HA 0.176 4.728 4.550 0.002 0.000 0.330 163 Y C 1.530 177.434 175.900 0.005 0.000 1.178 163 Y CA 0.007 58.106 58.100 -0.002 0.000 1.331 163 Y CB 1.364 39.848 38.460 0.040 0.000 1.253 163 Y HN 0.644 nan 8.280 nan 0.000 0.529 164 K N 1.740 122.248 120.400 0.180 0.000 2.103 164 K HA -0.100 4.222 4.320 0.002 0.000 0.204 164 K C -0.128 176.527 176.600 0.092 0.000 1.052 164 K CA 0.887 57.228 56.287 0.089 0.000 0.945 164 K CB 0.164 32.694 32.500 0.049 0.000 0.722 164 K HN 0.708 nan 8.250 nan 0.000 0.443 165 Q N 0.490 120.369 119.800 0.132 0.000 2.327 165 Q HA 0.072 4.413 4.340 0.002 0.000 0.254 165 Q C 0.865 176.887 176.000 0.037 0.000 0.952 165 Q CA -0.437 55.409 55.803 0.072 0.000 0.884 165 Q CB 1.724 30.508 28.738 0.077 0.000 1.224 165 Q HN 0.127 nan 8.270 nan 0.000 0.422 166 S N 2.015 117.706 115.700 -0.016 0.000 2.359 166 S HA -0.257 4.214 4.470 0.002 0.000 0.223 166 S C 1.718 176.276 174.600 -0.069 0.000 1.039 166 S CA 1.686 59.869 58.200 -0.028 0.000 1.042 166 S CB -0.200 62.978 63.200 -0.037 0.000 0.915 166 S HN 0.777 nan 8.310 nan 0.000 0.439 167 Q N 1.279 120.971 119.800 -0.180 0.000 2.297 167 Q HA -0.184 4.158 4.340 0.002 0.000 0.208 167 Q C 0.935 176.769 176.000 -0.278 0.000 0.981 167 Q CA 1.802 57.439 55.803 -0.276 0.000 0.876 167 Q CB -0.661 27.821 28.738 -0.428 0.000 0.921 167 Q HN 0.792 nan 8.270 nan 0.000 0.446 168 H N -0.875 118.177 119.070 -0.030 0.000 2.750 168 H HA 0.293 4.850 4.556 0.002 0.000 0.263 168 H C 1.954 177.337 175.328 0.091 0.000 0.964 168 H CA 0.077 56.099 56.048 -0.043 0.000 1.205 168 H CB 0.298 29.932 29.762 -0.213 0.000 1.454 168 H HN 0.035 nan 8.280 nan 0.000 0.503 169 M N 0.585 120.297 119.600 0.186 0.000 2.116 169 M HA -0.215 4.266 4.480 0.002 0.000 0.255 169 M C 2.338 178.717 176.300 0.132 0.000 1.075 169 M CA 2.252 57.646 55.300 0.157 0.000 1.087 169 M CB -0.435 32.212 32.600 0.079 0.000 1.340 169 M HN 0.389 nan 8.290 nan 0.000 0.402 170 T N -2.184 112.432 114.554 0.104 0.000 3.113 170 T HA -0.020 4.331 4.350 0.002 0.000 0.263 170 T C 0.718 175.486 174.700 0.112 0.000 1.143 170 T CA 0.434 62.584 62.100 0.085 0.000 1.090 170 T CB -0.150 68.756 68.868 0.063 0.000 0.922 170 T HN 0.159 nan 8.240 nan 0.000 0.521 171 E N 1.542 121.844 120.200 0.170 0.000 2.313 171 E HA 0.305 4.657 4.350 0.002 0.000 0.276 171 E C -0.580 176.136 176.600 0.194 0.000 1.031 171 E CA -0.378 56.139 56.400 0.195 0.000 0.857 171 E CB 1.748 31.582 29.700 0.223 0.000 1.040 171 E HN 0.152 nan 8.360 nan 0.000 0.408 172 V N 4.430 124.407 119.914 0.105 0.000 2.470 172 V HA 0.016 4.137 4.120 0.002 0.000 0.276 172 V C 0.337 176.393 176.094 -0.063 0.000 1.040 172 V CA -0.379 61.912 62.300 -0.015 0.000 1.008 172 V CB 1.051 32.845 31.823 -0.048 0.000 0.990 172 V HN 0.348 nan 8.190 nan 0.000 0.477 173 V N 7.933 127.698 119.914 -0.248 0.000 2.508 173 V HA 0.458 4.580 4.120 0.002 0.000 0.281 173 V C 0.472 176.432 176.094 -0.222 0.000 1.041 173 V CA -0.143 61.946 62.300 -0.352 0.000 1.016 173 V CB 0.273 31.752 31.823 -0.573 0.000 0.984 173 V HN 1.064 nan 8.190 nan 0.000 0.478 174 R N 3.769 124.225 120.500 -0.072 0.000 2.752 174 R HA 0.626 4.968 4.340 0.002 0.000 0.271 174 R C -0.945 175.410 176.300 0.092 0.000 1.026 174 R CA -1.220 54.897 56.100 0.028 0.000 0.901 174 R CB 1.711 32.033 30.300 0.036 0.000 1.243 174 R HN 0.464 nan 8.270 nan 0.000 0.463 175 R N 0.330 120.911 120.500 0.136 0.000 2.641 175 R HA 0.207 4.549 4.340 0.002 0.000 0.269 175 R C 0.404 176.779 176.300 0.126 0.000 1.074 175 R CA -0.170 55.999 56.100 0.114 0.000 1.133 175 R CB 0.262 30.634 30.300 0.120 0.000 1.029 175 R HN 0.774 nan 8.270 nan 0.000 0.488 176 C N 0.715 120.101 119.300 0.144 0.000 2.656 176 C HA 0.229 4.691 4.460 0.002 0.000 0.391 176 C C -1.225 173.866 174.990 0.169 0.000 1.300 176 C CA -1.631 57.486 59.018 0.164 0.000 2.302 176 C CB 0.568 28.437 27.740 0.214 0.000 2.655 176 C HN 0.609 nan 8.230 nan 0.000 0.656 177 P HA -0.190 nan 4.420 nan 0.000 0.218 177 P C 1.648 179.021 177.300 0.123 0.000 1.148 177 P CA 1.815 64.981 63.100 0.109 0.000 0.822 177 P CB -0.418 31.335 31.700 0.087 0.000 0.784 178 H N -0.625 118.486 119.070 0.068 0.000 2.267 178 H HA -0.185 4.372 4.556 0.002 0.000 0.297 178 H C 1.570 176.886 175.328 -0.021 0.000 1.080 178 H CA 1.897 57.952 56.048 0.011 0.000 1.278 178 H CB -0.448 29.312 29.762 -0.004 0.000 1.365 178 H HN 0.200 nan 8.280 nan 0.000 0.489 179 H N -0.049 118.931 119.070 -0.150 0.000 2.524 179 H HA -0.036 4.522 4.556 0.002 0.000 0.282 179 H C 2.303 177.569 175.328 -0.104 0.000 1.016 179 H CA 1.028 56.961 56.048 -0.191 0.000 1.270 179 H CB 0.070 29.814 29.762 -0.030 0.000 1.394 179 H HN 0.573 nan 8.280 nan 0.000 0.568 180 E N 1.265 121.498 120.200 0.054 0.000 2.107 180 E HA -0.114 4.237 4.350 0.002 0.000 0.191 180 E C 1.328 177.916 176.600 -0.020 0.000 0.982 180 E CA 0.531 56.950 56.400 0.030 0.000 0.809 180 E CB 0.189 29.919 29.700 0.051 0.000 0.756 180 E HN 0.431 nan 8.360 nan 0.000 0.459 181 R N -0.196 120.274 120.500 -0.051 0.000 2.319 181 R HA 0.132 4.473 4.340 0.002 0.000 0.204 181 R C 0.149 176.391 176.300 -0.096 0.000 0.954 181 R CA -0.327 55.736 56.100 -0.061 0.000 1.066 181 R CB -0.099 30.172 30.300 -0.048 0.000 0.991 181 R HN 0.122 nan 8.270 nan 0.000 0.486 182 C N 0.138 119.365 119.300 -0.122 0.000 2.443 182 C HA 0.173 4.634 4.460 0.002 0.000 0.369 182 C C 1.419 176.368 174.990 -0.068 0.000 1.241 182 C CA -0.428 58.515 59.018 -0.126 0.000 2.413 182 C CB 1.428 29.071 27.740 -0.162 0.000 2.451 182 C HN 0.286 nan 8.230 nan 0.000 0.595 183 S N 0.785 116.451 115.700 -0.057 0.000 3.965 183 S HA 0.162 4.633 4.470 0.002 0.000 0.195 183 S C 0.298 174.883 174.600 -0.025 0.000 1.449 183 S CA -0.404 57.774 58.200 -0.037 0.000 0.965 183 S CB -0.943 62.239 63.200 -0.030 0.000 1.459 183 S HN 0.849 nan 8.310 nan 0.000 0.476 184 D N 0.191 120.578 120.400 -0.022 0.000 2.623 184 D HA 0.206 4.848 4.640 0.002 0.000 0.252 184 D C 0.354 176.646 176.300 -0.014 0.000 1.294 184 D CA -0.405 53.593 54.000 -0.003 0.000 0.824 184 D CB 0.270 41.084 40.800 0.024 0.000 1.070 184 D HN 0.251 nan 8.370 nan 0.000 0.487 185 S N 0.454 116.133 115.700 -0.034 0.000 2.584 185 S HA 0.098 4.569 4.470 0.002 0.000 0.270 185 S C 0.851 175.426 174.600 -0.042 0.000 1.346 185 S CA 0.068 58.235 58.200 -0.056 0.000 1.018 185 S CB 0.701 63.861 63.200 -0.067 0.000 0.899 185 S HN 0.387 nan 8.310 nan 0.000 0.542 186 D N 0.965 121.332 120.400 -0.055 0.000 2.441 186 D HA 0.207 4.849 4.640 0.002 0.000 0.210 186 D C 1.205 177.486 176.300 -0.031 0.000 1.102 186 D CA 0.709 54.692 54.000 -0.029 0.000 0.840 186 D CB -0.231 40.562 40.800 -0.012 0.000 0.990 186 D HN 0.913 nan 8.370 nan 0.000 0.505 187 G N 0.842 109.610 108.800 -0.053 0.000 2.232 187 G HA2 -0.254 3.708 3.960 0.002 0.000 0.226 187 G HA3 -0.254 3.708 3.960 0.002 0.000 0.226 187 G C 0.850 175.722 174.900 -0.048 0.000 0.996 187 G CA 0.329 45.403 45.100 -0.043 0.000 0.626 187 G HN 0.373 nan 8.290 nan 0.000 0.509 188 L N 0.084 121.272 121.223 -0.059 0.000 2.766 188 L HA 0.633 4.975 4.340 0.002 0.000 0.241 188 L C 1.340 178.083 176.870 -0.211 0.000 1.080 188 L CA 0.722 55.545 54.840 -0.029 0.000 0.909 188 L CB 0.587 42.708 42.059 0.103 0.000 1.277 188 L HN 0.422 nan 8.230 nan 0.000 0.510 189 A N 0.804 123.349 122.820 -0.459 0.000 2.304 189 A HA 0.658 4.979 4.320 0.002 0.000 0.323 189 A C -2.474 174.705 177.584 -0.676 0.000 1.195 189 A CA -1.337 50.050 52.037 -1.082 0.000 0.826 189 A CB 0.256 18.521 19.000 -1.226 0.000 1.184 189 A HN -0.138 nan 8.150 nan 0.000 0.496 190 P HA 0.111 nan 4.420 nan 0.000 0.268 190 P C -1.744 175.326 177.300 -0.383 0.000 1.205 190 P CA -0.926 61.871 63.100 -0.505 0.000 0.771 190 P CB 0.449 31.769 31.700 -0.633 0.000 0.858 191 P HA -0.207 nan 4.420 nan 0.000 0.226 191 P C 0.881 178.157 177.300 -0.039 0.000 1.146 191 P CA 1.354 64.389 63.100 -0.108 0.000 0.773 191 P CB 0.080 31.735 31.700 -0.075 0.000 0.772 192 Q N -0.732 119.040 119.800 -0.046 0.000 2.408 192 Q HA -0.033 4.309 4.340 0.002 0.000 0.205 192 Q C 0.328 176.457 176.000 0.215 0.000 0.919 192 Q CA 0.325 56.182 55.803 0.090 0.000 0.932 192 Q CB -0.812 27.989 28.738 0.104 0.000 1.058 192 Q HN 0.454 nan 8.270 nan 0.000 0.517 193 H N 0.881 119.895 119.070 -0.094 0.000 2.646 193 H HA 0.084 4.642 4.556 0.002 0.000 0.325 193 H C 0.714 176.083 175.328 0.069 0.000 1.075 193 H CA -0.506 55.549 56.048 0.012 0.000 1.421 193 H CB 1.858 31.608 29.762 -0.019 0.000 1.461 193 H HN 0.074 nan 8.280 nan 0.000 0.525 194 L N 4.374 125.715 121.223 0.196 0.000 2.095 194 L HA 0.101 4.442 4.340 0.002 0.000 0.204 194 L C 0.422 177.310 176.870 0.030 0.000 1.080 194 L CA 1.456 56.354 54.840 0.097 0.000 0.759 194 L CB 0.244 42.340 42.059 0.061 0.000 0.914 194 L HN 0.498 nan 8.230 nan 0.000 0.439 195 I N 1.161 121.727 120.570 -0.006 0.000 2.304 195 I HA 0.272 4.443 4.170 0.002 0.000 0.291 195 I C 0.089 176.295 176.117 0.147 0.000 1.018 195 I CA -0.280 60.950 61.300 -0.117 0.000 1.260 195 I CB 0.816 38.674 38.000 -0.236 0.000 1.390 195 I HN 0.152 nan 8.210 nan 0.000 0.475 196 R N 4.434 125.030 120.500 0.161 0.000 2.943 196 R HA 0.853 5.194 4.340 0.002 0.000 0.246 196 R C -1.257 175.188 176.300 0.242 0.000 1.201 196 R CA -1.064 55.226 56.100 0.316 0.000 1.056 196 R CB 2.330 32.761 30.300 0.218 0.000 1.243 196 R HN 0.278 nan 8.270 nan 0.000 0.498 197 V N 1.502 121.534 119.914 0.196 0.000 2.577 197 V HA 0.214 4.335 4.120 0.002 0.000 0.303 197 V C -0.736 175.383 176.094 0.043 0.000 1.042 197 V CA -0.809 61.501 62.300 0.016 0.000 0.872 197 V CB 1.728 33.484 31.823 -0.112 0.000 0.998 197 V HN 0.826 nan 8.190 nan 0.000 0.423 198 E N 3.014 123.230 120.200 0.027 0.000 2.222 198 E HA 0.826 5.177 4.350 0.002 0.000 0.267 198 E C 0.845 177.430 176.600 -0.025 0.000 0.963 198 E CA -0.122 56.299 56.400 0.035 0.000 0.837 198 E CB 1.976 31.722 29.700 0.078 0.000 1.183 198 E HN 0.917 nan 8.360 nan 0.000 0.403 199 G N 2.060 110.838 108.800 -0.037 0.000 2.579 199 G HA2 -0.341 3.620 3.960 0.002 0.000 0.222 199 G HA3 -0.341 3.620 3.960 0.002 0.000 0.222 199 G C 0.216 175.056 174.900 -0.100 0.000 1.201 199 G CA 0.250 45.294 45.100 -0.094 0.000 0.710 199 G HN 0.762 nan 8.290 nan 0.000 0.516 200 N N 0.857 119.494 118.700 -0.106 0.000 2.499 200 N HA 0.531 5.272 4.740 0.002 0.000 0.281 200 N C 0.872 176.346 175.510 -0.060 0.000 1.098 200 N CA -0.424 52.566 53.050 -0.100 0.000 0.979 200 N CB 0.965 39.377 38.487 -0.124 0.000 1.121 200 N HN 0.088 nan 8.380 nan 0.000 0.466 201 L N 2.677 123.868 121.223 -0.054 0.000 2.640 201 L HA 0.308 4.650 4.340 0.002 0.000 0.230 201 L C 1.257 178.111 176.870 -0.027 0.000 1.123 201 L CA 0.301 55.123 54.840 -0.031 0.000 0.900 201 L CB -0.198 41.843 42.059 -0.030 0.000 1.146 201 L HN 0.573 nan 8.230 nan 0.000 0.484 202 R N -0.531 119.943 120.500 -0.044 0.000 2.466 202 R HA 0.295 4.636 4.340 0.002 0.000 0.279 202 R C -0.006 176.263 176.300 -0.051 0.000 0.976 202 R CA -0.159 55.916 56.100 -0.041 0.000 1.081 202 R CB -0.175 30.093 30.300 -0.052 0.000 1.215 202 R HN 0.021 nan 8.270 nan 0.000 0.546 203 V N 2.399 122.281 119.914 -0.054 0.000 2.557 203 V HA -0.062 4.060 4.120 0.002 0.000 0.301 203 V C 0.677 176.698 176.094 -0.122 0.000 1.026 203 V CA 0.679 62.910 62.300 -0.116 0.000 1.137 203 V CB 0.151 31.923 31.823 -0.085 0.000 0.917 203 V HN 0.184 nan 8.190 nan 0.000 0.484 204 E N 3.610 123.682 120.200 -0.213 0.000 2.187 204 E HA 0.485 4.836 4.350 0.002 0.000 0.268 204 E C -1.557 174.881 176.600 -0.270 0.000 0.896 204 E CA -0.663 55.660 56.400 -0.128 0.000 0.766 204 E CB 1.927 31.595 29.700 -0.054 0.000 1.142 204 E HN 0.644 nan 8.360 nan 0.000 0.408 205 Y N 1.672 122.005 120.300 0.055 0.000 2.342 205 Y HA 0.414 4.966 4.550 0.002 0.000 0.334 205 Y C -0.250 175.748 175.900 0.163 0.000 1.067 205 Y CA -0.843 57.340 58.100 0.139 0.000 1.128 205 Y CB 1.137 39.616 38.460 0.031 0.000 1.200 205 Y HN 0.367 nan 8.280 nan 0.000 0.464 206 L N 2.876 124.298 121.223 0.331 0.000 2.365 206 L HA 0.559 4.900 4.340 0.002 0.000 0.273 206 L C -1.470 175.539 176.870 0.232 0.000 1.000 206 L CA -0.498 54.469 54.840 0.213 0.000 0.819 206 L CB 1.934 44.053 42.059 0.101 0.000 1.284 206 L HN 0.597 nan 8.230 nan 0.000 0.418 207 D N 2.679 123.202 120.400 0.206 0.000 2.432 207 D HA 0.195 4.836 4.640 0.002 0.000 0.265 207 D C -1.156 175.244 176.300 0.166 0.000 1.160 207 D CA -0.203 53.938 54.000 0.234 0.000 0.911 207 D CB 0.700 41.641 40.800 0.234 0.000 1.052 207 D HN 0.533 nan 8.370 nan 0.000 0.508 208 D N 0.963 121.433 120.400 0.116 0.000 2.520 208 D HA -0.094 4.548 4.640 0.002 0.000 0.243 208 D C 1.237 177.548 176.300 0.018 0.000 1.160 208 D CA 0.258 54.279 54.000 0.033 0.000 0.877 208 D CB 0.717 41.502 40.800 -0.026 0.000 1.150 208 D HN 0.376 nan 8.370 nan 0.000 0.494 209 R N 2.499 123.004 120.500 0.008 0.000 2.328 209 R HA 0.113 4.454 4.340 0.002 0.000 0.206 209 R C 0.206 176.397 176.300 -0.181 0.000 0.990 209 R CA 0.464 56.587 56.100 0.037 0.000 1.085 209 R CB 0.023 30.371 30.300 0.079 0.000 0.998 209 R HN 0.260 nan 8.270 nan 0.000 0.484 210 N N -0.332 118.113 118.700 -0.424 0.000 2.529 210 N HA -0.048 4.694 4.740 0.002 0.000 0.231 210 N C 1.050 175.949 175.510 -1.019 0.000 1.072 210 N CA 1.451 54.127 53.050 -0.625 0.000 0.854 210 N CB 0.562 38.879 38.487 -0.283 0.000 1.465 210 N HN 0.361 nan 8.380 nan 0.000 0.452 211 T N -1.881 112.287 114.554 -0.643 0.000 3.057 211 T HA 0.152 4.503 4.350 0.002 0.000 0.254 211 T C 0.471 174.987 174.700 -0.308 0.000 1.094 211 T CA 0.084 61.926 62.100 -0.430 0.000 1.088 211 T CB -0.160 68.605 68.868 -0.170 0.000 0.934 211 T HN 0.090 nan 8.240 nan 0.000 0.497 212 F N 0.225 120.192 119.950 0.028 0.000 2.871 212 F HA -0.182 4.346 4.527 0.002 0.000 0.326 212 F C 0.585 176.397 175.800 0.020 0.000 0.675 212 F CA -0.249 57.778 58.000 0.045 0.000 1.188 212 F CB -2.375 36.643 39.000 0.029 0.000 1.567 212 F HN 0.232 nan 8.300 nan 0.000 0.325 213 R N 0.415 120.965 120.500 0.084 0.000 2.490 213 R HA 0.388 4.730 4.340 0.002 0.000 0.280 213 R C 0.271 176.616 176.300 0.075 0.000 1.077 213 R CA -0.257 55.838 56.100 -0.009 0.000 1.065 213 R CB 0.430 30.705 30.300 -0.041 0.000 1.003 213 R HN 0.382 nan 8.270 nan 0.000 0.470 214 H N -0.250 118.749 119.070 -0.118 0.000 2.511 214 H HA 0.311 4.868 4.556 0.002 0.000 0.346 214 H C -0.169 175.012 175.328 -0.245 0.000 1.128 214 H CA -0.456 55.407 56.048 -0.308 0.000 1.342 214 H CB 1.719 31.155 29.762 -0.542 0.000 1.470 214 H HN 0.355 nan 8.280 nan 0.000 0.546 215 S N 1.506 117.142 115.700 -0.106 0.000 2.535 215 S HA 0.321 4.793 4.470 0.002 0.000 0.272 215 S C -1.726 172.868 174.600 -0.010 0.000 1.149 215 S CA -0.768 57.407 58.200 -0.041 0.000 0.888 215 S CB 1.693 64.886 63.200 -0.011 0.000 1.110 215 S HN 0.377 nan 8.310 nan 0.000 0.463 216 V N 4.773 124.671 119.914 -0.027 0.000 2.531 216 V HA 0.924 5.045 4.120 0.002 0.000 0.301 216 V C -0.928 175.113 176.094 -0.088 0.000 1.034 216 V CA -0.258 61.953 62.300 -0.147 0.000 0.865 216 V CB 1.419 33.149 31.823 -0.154 0.000 0.995 216 V HN 0.810 nan 8.190 nan 0.000 0.424 217 V N 7.304 127.129 119.914 -0.148 0.000 2.823 217 V HA 0.907 5.029 4.120 0.002 0.000 0.312 217 V C -0.794 175.239 176.094 -0.102 0.000 1.072 217 V CA 0.236 62.492 62.300 -0.073 0.000 0.937 217 V CB 2.353 34.149 31.823 -0.045 0.000 1.013 217 V HN 1.356 nan 8.190 nan 0.000 0.430 218 V N 3.225 123.103 119.914 -0.062 0.000 3.078 218 V HA 0.783 4.904 4.120 0.002 0.000 0.311 218 V C -2.986 173.077 176.094 -0.052 0.000 1.138 218 V CA -2.714 59.541 62.300 -0.076 0.000 1.007 218 V CB 1.906 33.670 31.823 -0.099 0.000 1.045 218 V HN 0.730 nan 8.190 nan 0.000 0.432 219 P HA 0.187 nan 4.420 nan 0.000 0.268 219 P C -1.234 176.028 177.300 -0.063 0.000 1.204 219 P CA 0.285 63.357 63.100 -0.048 0.000 0.768 219 P CB -0.026 31.636 31.700 -0.063 0.000 0.842 220 Y N 3.113 123.343 120.300 -0.117 0.000 2.377 220 Y HA 0.203 4.755 4.550 0.002 0.000 0.330 220 Y C 0.034 175.856 175.900 -0.130 0.000 1.108 220 Y CA 0.226 58.243 58.100 -0.138 0.000 1.308 220 Y CB 0.542 38.892 38.460 -0.183 0.000 1.216 220 Y HN 0.389 nan 8.280 nan 0.000 0.518 221 E N 8.242 127.775 120.200 -1.112 0.000 2.266 221 E HA 0.375 4.726 4.350 0.002 0.000 0.268 221 E C -2.610 173.345 176.600 -1.075 0.000 0.879 221 E CA -2.323 53.594 56.400 -0.806 0.000 0.762 221 E CB 1.609 31.051 29.700 -0.431 0.000 1.199 221 E HN 0.449 nan 8.360 nan 0.000 0.422 222 P HA 0.155 nan 4.420 nan 0.000 0.272 222 P C -2.498 174.653 177.300 -0.248 0.000 1.240 222 P CA -1.343 61.594 63.100 -0.271 0.000 0.791 222 P CB -0.160 31.501 31.700 -0.065 0.000 0.978 223 P HA 0.078 nan 4.420 nan 0.000 0.267 223 P C 0.245 177.453 177.300 -0.153 0.000 1.201 223 P CA 0.430 63.418 63.100 -0.188 0.000 0.775 223 P CB 0.223 31.811 31.700 -0.188 0.000 0.854 224 E N 0.714 120.825 120.200 -0.148 0.000 2.416 224 E HA 0.121 4.472 4.350 0.002 0.000 0.254 224 E C -0.648 175.896 176.600 -0.093 0.000 1.241 224 E CA -0.255 56.076 56.400 -0.115 0.000 0.969 224 E CB 0.288 29.925 29.700 -0.105 0.000 0.999 224 E HN 0.050 nan 8.360 nan 0.000 0.481 225 V N 1.895 121.766 119.914 -0.072 0.000 2.508 225 V HA 0.412 4.534 4.120 0.002 0.000 0.281 225 V C 1.252 177.316 176.094 -0.051 0.000 1.041 225 V CA 1.019 63.286 62.300 -0.055 0.000 1.016 225 V CB 0.347 32.144 31.823 -0.043 0.000 0.984 225 V HN 0.941 nan 8.190 nan 0.000 0.478 226 G N 3.854 112.627 108.800 -0.046 0.000 2.213 226 G HA2 -0.208 3.753 3.960 0.002 0.000 0.226 226 G HA3 -0.208 3.753 3.960 0.002 0.000 0.226 226 G C 0.340 175.209 174.900 -0.051 0.000 0.992 226 G CA 0.181 45.258 45.100 -0.037 0.000 0.632 226 G HN 0.707 nan 8.290 nan 0.000 0.511 227 S N -0.367 115.283 115.700 -0.084 0.000 2.747 227 S HA 0.655 5.127 4.470 0.002 0.000 0.300 227 S C 0.222 174.718 174.600 -0.173 0.000 1.121 227 S CA -0.337 57.784 58.200 -0.131 0.000 0.995 227 S CB 1.662 64.763 63.200 -0.165 0.000 1.113 227 S HN 0.197 nan 8.310 nan 0.000 0.547 228 D N -0.047 120.170 120.400 -0.304 0.000 2.500 228 D HA 0.206 4.847 4.640 0.002 0.000 0.218 228 D C 0.163 176.024 176.300 -0.732 0.000 1.140 228 D CA 0.336 54.105 54.000 -0.384 0.000 0.830 228 D CB 0.599 41.234 40.800 -0.275 0.000 1.055 228 D HN 0.599 nan 8.370 nan 0.000 0.512 229 C N -0.846 117.972 119.300 -0.802 0.000 3.080 229 C HA 0.768 5.229 4.460 0.002 0.000 0.307 229 C C -0.050 174.672 174.990 -0.446 0.000 1.311 229 C CA -0.650 57.849 59.018 -0.866 0.000 1.533 229 C CB 1.419 28.175 27.740 -1.639 0.000 1.970 229 C HN -0.080 nan 8.230 nan 0.000 0.467 230 T N 2.189 116.549 114.554 -0.322 0.000 2.771 230 T HA 0.593 4.944 4.350 0.002 0.000 0.281 230 T C -0.044 174.559 174.700 -0.161 0.000 0.982 230 T CA 0.163 62.126 62.100 -0.228 0.000 0.978 230 T CB 1.143 69.873 68.868 -0.230 0.000 0.930 230 T HN 0.864 nan 8.240 nan 0.000 0.447 231 T N 4.164 118.639 114.554 -0.133 0.000 2.824 231 T HA 0.617 4.969 4.350 0.002 0.000 0.280 231 T C -0.071 174.602 174.700 -0.045 0.000 0.995 231 T CA -0.501 61.570 62.100 -0.048 0.000 1.009 231 T CB 0.582 69.459 68.868 0.015 0.000 0.955 231 T HN 0.411 nan 8.240 nan 0.000 0.452 232 I N 2.420 122.997 120.570 0.011 0.000 2.465 232 I HA 0.305 4.476 4.170 0.002 0.000 0.291 232 I C -0.011 176.098 176.117 -0.013 0.000 1.014 232 I CA -0.845 60.394 61.300 -0.103 0.000 1.093 232 I CB 1.700 39.579 38.000 -0.201 0.000 1.267 232 I HN 0.596 nan 8.210 nan 0.000 0.431 233 H N 5.985 124.888 119.070 -0.278 0.000 2.594 233 H HA 0.337 4.895 4.556 0.002 0.000 0.304 233 H C -1.180 173.997 175.328 -0.251 0.000 1.068 233 H CA -0.479 55.473 56.048 -0.160 0.000 1.308 233 H CB 0.962 30.682 29.762 -0.071 0.000 1.409 233 H HN 0.434 nan 8.280 nan 0.000 0.460 234 Y N 1.853 122.266 120.300 0.187 0.000 2.488 234 Y HA 0.226 4.777 4.550 0.002 0.000 0.325 234 Y C 0.390 176.370 175.900 0.133 0.000 1.204 234 Y CA -0.597 57.581 58.100 0.129 0.000 1.229 234 Y CB 1.422 39.971 38.460 0.149 0.000 1.274 234 Y HN 0.582 nan 8.280 nan 0.000 0.493 235 N N 0.393 119.226 118.700 0.222 0.000 2.310 235 N HA 0.303 5.045 4.740 0.002 0.000 0.292 235 N C -2.107 173.433 175.510 0.050 0.000 1.049 235 N CA -0.790 52.378 53.050 0.196 0.000 0.849 235 N CB 1.665 40.241 38.487 0.148 0.000 1.532 235 N HN 0.456 nan 8.380 nan 0.000 0.479 236 Y N 1.907 122.287 120.300 0.134 0.000 2.342 236 Y HA 0.276 4.828 4.550 0.002 0.000 0.338 236 Y C 0.715 176.647 175.900 0.054 0.000 0.965 236 Y CA -0.892 57.261 58.100 0.089 0.000 1.159 236 Y CB 1.174 39.673 38.460 0.065 0.000 1.157 236 Y HN 0.421 nan 8.280 nan 0.000 0.486 237 M N 2.489 122.162 119.600 0.122 0.000 2.608 237 M HA 0.174 4.655 4.480 0.002 0.000 0.224 237 M C -0.666 175.596 176.300 -0.063 0.000 1.204 237 M CA 0.164 55.497 55.300 0.055 0.000 0.984 237 M CB -1.002 31.631 32.600 0.055 0.000 1.691 237 M HN 0.525 nan 8.290 nan 0.000 0.469 238 C N 0.316 119.576 119.300 -0.066 0.000 3.171 238 C HA 0.426 4.887 4.460 0.002 0.000 0.336 238 C C -0.095 174.847 174.990 -0.080 0.000 1.198 238 C CA -1.313 57.572 59.018 -0.223 0.000 1.319 238 C CB 2.087 29.750 27.740 -0.128 0.000 1.682 238 C HN 0.414 nan 8.230 nan 0.000 0.497 239 N N 1.174 119.820 118.700 -0.090 0.000 2.513 239 N HA 0.160 4.901 4.740 0.002 0.000 0.274 239 N C 0.937 176.453 175.510 0.010 0.000 1.189 239 N CA 0.017 53.064 53.050 -0.005 0.000 0.975 239 N CB 1.477 39.980 38.487 0.027 0.000 1.157 239 N HN 0.682 nan 8.380 nan 0.000 0.465 240 S N 0.215 115.924 115.700 0.015 0.000 2.440 240 S HA -0.139 4.333 4.470 0.002 0.000 0.238 240 S C 1.693 176.311 174.600 0.030 0.000 1.010 240 S CA 1.239 59.453 58.200 0.023 0.000 0.972 240 S CB -0.113 63.091 63.200 0.005 0.000 0.774 240 S HN 0.742 nan 8.310 nan 0.000 0.501 241 S N -0.472 115.246 115.700 0.030 0.000 2.575 241 S HA 0.140 4.611 4.470 0.002 0.000 0.215 241 S C 0.537 175.160 174.600 0.038 0.000 0.966 241 S CA -0.465 57.752 58.200 0.029 0.000 0.911 241 S CB -0.775 62.444 63.200 0.030 0.000 0.780 241 S HN 0.364 nan 8.310 nan 0.000 0.514 242 C N 3.565 122.895 119.300 0.050 0.000 2.519 242 C HA 0.224 4.685 4.460 0.002 0.000 0.402 242 C C 0.749 175.778 174.990 0.066 0.000 1.475 242 C CA -0.221 58.845 59.018 0.081 0.000 1.504 242 C CB -1.754 26.038 27.740 0.087 0.000 2.454 242 C HN 0.672 nan 8.230 nan 0.000 0.615 243 M N 4.302 123.936 119.600 0.058 0.000 2.268 243 M HA 0.417 4.898 4.480 0.002 0.000 0.349 243 M C 1.175 177.507 176.300 0.053 0.000 1.485 243 M CA 1.196 56.517 55.300 0.034 0.000 1.094 243 M CB -0.416 32.194 32.600 0.016 0.000 1.843 243 M HN 0.967 nan 8.290 nan 0.000 0.460 244 G N 2.753 111.576 108.800 0.038 0.000 2.254 244 G HA2 -0.182 3.779 3.960 0.002 0.000 0.225 244 G HA3 -0.182 3.779 3.960 0.002 0.000 0.225 244 G C 0.362 175.300 174.900 0.063 0.000 1.003 244 G CA 0.106 45.236 45.100 0.050 0.000 0.622 244 G HN 1.180 nan 8.290 nan 0.000 0.507 245 G N -0.617 108.227 108.800 0.074 0.000 3.271 245 G HA2 0.542 4.503 3.960 0.002 0.000 0.174 245 G HA3 0.542 4.503 3.960 0.002 0.000 0.174 245 G C 1.362 176.324 174.900 0.104 0.000 1.385 245 G CA 0.433 45.590 45.100 0.095 0.000 0.979 245 G HN 0.240 nan 8.290 nan 0.000 0.610 246 M N -0.010 119.677 119.600 0.145 0.000 2.195 246 M HA -0.091 4.391 4.480 0.002 0.000 0.260 246 M C 1.110 177.422 176.300 0.021 0.000 1.066 246 M CA 1.413 56.848 55.300 0.225 0.000 1.089 246 M CB -0.509 32.219 32.600 0.215 0.000 1.377 246 M HN 0.657 nan 8.290 nan 0.000 0.411 247 N N 0.873 119.578 118.700 0.007 0.000 2.714 247 N HA -0.243 4.499 4.740 0.002 0.000 0.253 247 N C -0.464 175.010 175.510 -0.060 0.000 1.024 247 N CA 0.329 53.356 53.050 -0.037 0.000 0.726 247 N CB -0.292 38.147 38.487 -0.080 0.000 0.908 247 N HN 0.507 nan 8.380 nan 0.000 0.542 248 R N -2.571 117.918 120.500 -0.020 0.000 3.840 248 R HA -0.201 4.140 4.340 0.002 0.000 0.464 248 R C -0.515 175.770 176.300 -0.026 0.000 0.986 248 R CA 1.575 57.666 56.100 -0.016 0.000 1.305 248 R CB -1.160 29.129 30.300 -0.018 0.000 1.950 248 R HN 0.486 nan 8.270 nan 0.000 0.526 249 R N 2.379 122.838 120.500 -0.068 0.000 2.267 249 R HA 0.197 4.538 4.340 0.002 0.000 0.319 249 R C -2.020 174.346 176.300 0.111 0.000 1.067 249 R CA -1.477 54.579 56.100 -0.075 0.000 0.936 249 R CB 0.512 30.522 30.300 -0.483 0.000 1.006 249 R HN 0.003 nan 8.270 nan 0.000 0.452 250 P HA 0.026 nan 4.420 nan 0.000 0.269 250 P C -0.372 177.001 177.300 0.121 0.000 1.209 250 P CA 0.190 63.328 63.100 0.064 0.000 0.776 250 P CB 0.714 32.427 31.700 0.021 0.000 0.876 251 I N -1.152 119.422 120.570 0.007 0.000 3.170 251 I HA 0.662 4.833 4.170 0.002 0.000 0.312 251 I C -1.051 174.989 176.117 -0.129 0.000 1.085 251 I CA -1.606 59.655 61.300 -0.065 0.000 0.999 251 I CB 1.652 39.553 38.000 -0.165 0.000 1.233 251 I HN 0.006 nan 8.210 nan 0.000 0.467 252 L N 1.202 122.324 121.223 -0.167 0.000 2.386 252 L HA 0.530 4.871 4.340 0.002 0.000 0.271 252 L C -0.394 176.291 176.870 -0.309 0.000 0.993 252 L CA -0.024 54.681 54.840 -0.224 0.000 0.819 252 L CB 2.099 44.072 42.059 -0.142 0.000 1.294 252 L HN 0.669 nan 8.230 nan 0.000 0.414 253 T N 4.749 118.968 114.554 -0.558 0.000 2.744 253 T HA 0.594 4.946 4.350 0.002 0.000 0.291 253 T C 0.070 174.492 174.700 -0.463 0.000 0.957 253 T CA -0.072 61.680 62.100 -0.580 0.000 1.002 253 T CB 0.294 68.601 68.868 -0.935 0.000 0.919 253 T HN 0.259 nan 8.240 nan 0.000 0.468 254 I N 4.844 125.280 120.570 -0.222 0.000 2.307 254 I HA 0.329 4.501 4.170 0.002 0.000 0.289 254 I C -0.262 175.859 176.117 0.007 0.000 1.021 254 I CA -0.766 60.487 61.300 -0.080 0.000 1.224 254 I CB 0.903 38.876 38.000 -0.046 0.000 1.376 254 I HN 0.344 nan 8.210 nan 0.000 0.470 255 I N 6.027 126.670 120.570 0.121 0.000 2.331 255 I HA 0.292 4.464 4.170 0.002 0.000 0.292 255 I C 0.470 176.775 176.117 0.314 0.000 0.998 255 I CA -0.180 61.264 61.300 0.239 0.000 1.267 255 I CB 1.285 39.520 38.000 0.392 0.000 1.386 255 I HN 0.533 nan 8.210 nan 0.000 0.476 256 T N 4.334 119.027 114.554 0.232 0.000 2.863 256 T HA 0.639 4.990 4.350 0.002 0.000 0.285 256 T C -0.685 174.060 174.700 0.075 0.000 1.009 256 T CA -0.781 61.444 62.100 0.207 0.000 0.989 256 T CB 2.202 71.149 68.868 0.131 0.000 1.004 256 T HN 0.205 nan 8.240 nan 0.000 0.455 257 L N 3.253 124.460 121.223 -0.027 0.000 2.265 257 L HA 0.529 4.871 4.340 0.002 0.000 0.289 257 L C 0.099 176.910 176.870 -0.098 0.000 1.033 257 L CA -0.144 54.554 54.840 -0.237 0.000 0.814 257 L CB 0.712 42.422 42.059 -0.581 0.000 1.203 257 L HN 0.929 nan 8.230 nan 0.000 0.423 258 E N 1.631 121.780 120.200 -0.086 0.000 2.359 258 E HA 0.527 4.878 4.350 0.002 0.000 0.266 258 E C -1.339 175.224 176.600 -0.061 0.000 0.920 258 E CA -0.968 55.410 56.400 -0.036 0.000 0.788 258 E CB 1.704 31.402 29.700 -0.002 0.000 1.279 258 E HN 0.517 nan 8.360 nan 0.000 0.438 259 D N 0.244 120.627 120.400 -0.029 0.000 2.414 259 D HA -0.000 4.641 4.640 0.002 0.000 0.251 259 D C 1.191 177.476 176.300 -0.025 0.000 1.252 259 D CA 0.022 54.001 54.000 -0.035 0.000 0.999 259 D CB 0.693 41.489 40.800 -0.005 0.000 1.093 259 D HN 0.449 nan 8.370 nan 0.000 0.515 260 S N -0.788 114.899 115.700 -0.023 0.000 2.423 260 S HA -0.227 4.245 4.470 0.002 0.000 0.238 260 S C 1.582 176.177 174.600 -0.009 0.000 1.028 260 S CA 1.311 59.502 58.200 -0.016 0.000 1.000 260 S CB -0.720 62.472 63.200 -0.013 0.000 0.797 260 S HN 0.397 nan 8.310 nan 0.000 0.487 261 S N 0.063 115.760 115.700 -0.004 0.000 2.535 261 S HA 0.506 4.977 4.470 0.002 0.000 0.214 261 S C 1.304 175.905 174.600 0.002 0.000 0.980 261 S CA 0.256 58.456 58.200 -0.000 0.000 0.907 261 S CB 0.476 63.678 63.200 0.003 0.000 0.790 261 S HN 1.121 nan 8.310 nan 0.000 0.510 262 G N 2.196 110.997 108.800 0.002 0.000 2.148 262 G HA2 -0.180 3.782 3.960 0.002 0.000 0.203 262 G HA3 -0.180 3.782 3.960 0.002 0.000 0.203 262 G C -0.354 174.554 174.900 0.015 0.000 0.993 262 G CA -0.677 44.427 45.100 0.006 0.000 0.661 262 G HN 0.408 nan 8.290 nan 0.000 0.518 263 N N 0.192 118.905 118.700 0.021 0.000 2.530 263 N HA 0.418 5.159 4.740 0.002 0.000 0.277 263 N C 0.181 175.728 175.510 0.061 0.000 1.168 263 N CA -0.461 52.611 53.050 0.037 0.000 0.979 263 N CB 1.822 40.332 38.487 0.039 0.000 1.141 263 N HN 0.259 nan 8.380 nan 0.000 0.459 264 L N 2.119 123.395 121.223 0.088 0.000 2.462 264 L HA 0.044 4.385 4.340 0.002 0.000 0.272 264 L C 0.695 177.699 176.870 0.224 0.000 1.166 264 L CA 0.619 55.553 54.840 0.156 0.000 0.880 264 L CB 0.092 42.254 42.059 0.171 0.000 1.142 264 L HN 0.567 nan 8.230 nan 0.000 0.473 265 L N 4.234 125.570 121.223 0.189 0.000 2.685 265 L HA 0.524 4.865 4.340 0.002 0.000 0.235 265 L C 0.799 177.718 176.870 0.081 0.000 1.070 265 L CA 0.263 55.202 54.840 0.166 0.000 0.888 265 L CB 0.305 42.432 42.059 0.113 0.000 1.203 265 L HN 0.769 nan 8.230 nan 0.000 0.499 266 G N 0.155 109.039 108.800 0.140 0.000 2.632 266 G HA2 0.593 4.554 3.960 0.002 0.000 0.292 266 G HA3 0.593 4.554 3.960 0.002 0.000 0.292 266 G C -1.949 173.220 174.900 0.448 0.000 1.465 266 G CA -0.489 44.743 45.100 0.221 0.000 0.824 266 G HN -0.076 nan 8.290 nan 0.000 0.509 267 R N 0.503 121.302 120.500 0.498 0.000 2.604 267 R HA 0.593 4.934 4.340 0.002 0.000 0.270 267 R C -1.643 174.768 176.300 0.185 0.000 1.052 267 R CA -0.744 55.588 56.100 0.388 0.000 0.902 267 R CB 1.658 32.144 30.300 0.310 0.000 1.233 267 R HN 0.603 nan 8.270 nan 0.000 0.455 268 N N 0.284 119.058 118.700 0.122 0.000 2.825 268 N HA 0.425 5.166 4.740 0.002 0.000 0.253 268 N C -1.866 173.705 175.510 0.103 0.000 1.426 268 N CA -0.470 52.584 53.050 0.007 0.000 0.851 268 N CB 2.330 40.669 38.487 -0.248 0.000 1.470 268 N HN 0.723 nan 8.380 nan 0.000 0.517 269 S N -0.579 115.203 115.700 0.138 0.000 2.588 269 S HA 0.839 5.310 4.470 0.002 0.000 0.269 269 S C -1.692 173.085 174.600 0.296 0.000 1.157 269 S CA -0.875 57.409 58.200 0.140 0.000 0.824 269 S CB 1.537 64.741 63.200 0.006 0.000 1.126 269 S HN 0.486 nan 8.310 nan 0.000 0.464 270 F N -1.013 118.993 119.950 0.093 0.000 2.654 270 F HA 0.790 5.319 4.527 0.003 0.000 0.308 270 F C -0.692 175.104 175.800 -0.008 0.000 1.108 270 F CA -0.962 57.087 58.000 0.081 0.000 0.957 270 F CB 1.094 40.191 39.000 0.162 0.000 1.309 270 F HN 0.879 nan 8.300 nan 0.000 0.446 271 E N 1.607 121.832 120.200 0.042 0.000 2.349 271 E HA 0.654 5.005 4.350 0.002 0.000 0.265 271 E C -1.609 174.904 176.600 -0.145 0.000 1.064 271 E CA -0.677 55.655 56.400 -0.113 0.000 0.886 271 E CB 1.655 31.289 29.700 -0.110 0.000 1.036 271 E HN 0.631 nan 8.360 nan 0.000 0.413 272 V N 3.736 123.502 119.914 -0.247 0.000 2.789 272 V HA 0.478 4.599 4.120 0.002 0.000 0.311 272 V C -0.537 175.338 176.094 -0.364 0.000 1.073 272 V CA -0.846 61.257 62.300 -0.329 0.000 0.921 272 V CB 1.893 33.480 31.823 -0.393 0.000 1.009 272 V HN 0.714 nan 8.190 nan 0.000 0.426 273 R N 2.614 122.842 120.500 -0.454 0.000 2.473 273 R HA 0.676 5.017 4.340 0.002 0.000 0.303 273 R C -1.851 174.337 176.300 -0.186 0.000 1.002 273 R CA -0.362 55.557 56.100 -0.302 0.000 0.884 273 R CB 1.830 31.916 30.300 -0.356 0.000 1.173 273 R HN 0.563 nan 8.270 nan 0.000 0.464 274 V N 5.512 125.354 119.914 -0.120 0.000 2.385 274 V HA 0.380 4.502 4.120 0.002 0.000 0.269 274 V C 0.313 176.413 176.094 0.011 0.000 1.043 274 V CA -0.362 61.905 62.300 -0.056 0.000 0.906 274 V CB 0.363 32.171 31.823 -0.025 0.000 0.995 274 V HN 0.983 nan 8.190 nan 0.000 0.467 275 C N 2.640 121.968 119.300 0.046 0.000 3.316 275 C HA 0.884 5.346 4.460 0.002 0.000 0.360 275 C C 1.490 176.520 174.990 0.065 0.000 1.560 275 C CA -0.168 58.887 59.018 0.062 0.000 1.229 275 C CB 1.247 29.037 27.740 0.082 0.000 1.823 275 C HN 0.795 nan 8.230 nan 0.000 0.440 276 A N -0.739 122.117 122.820 0.059 0.000 1.872 276 A HA 0.127 4.448 4.320 0.002 0.000 0.214 276 A C 1.014 178.626 177.584 0.048 0.000 1.187 276 A CA 1.752 53.821 52.037 0.054 0.000 0.614 276 A CB -0.798 18.230 19.000 0.046 0.000 0.826 276 A HN 1.035 nan 8.150 nan 0.000 0.442 277 C N 0.010 119.336 119.300 0.042 0.000 2.439 277 C HA 0.414 4.876 4.460 0.002 0.000 0.298 277 C C -1.544 173.459 174.990 0.023 0.000 1.094 277 C CA -0.929 58.104 59.018 0.026 0.000 1.609 277 C CB 0.248 27.992 27.740 0.007 0.000 1.723 277 C HN 0.397 nan 8.230 nan 0.000 0.423 278 P HA -0.137 nan 4.420 nan 0.000 0.214 278 P C 1.781 179.031 177.300 -0.083 0.000 1.163 278 P CA 2.008 65.151 63.100 0.071 0.000 0.889 278 P CB 0.168 31.933 31.700 0.109 0.000 0.790 279 G N -0.265 108.495 108.800 -0.066 0.000 2.514 279 G HA2 -0.322 3.639 3.960 0.002 0.000 0.217 279 G HA3 -0.322 3.639 3.960 0.002 0.000 0.217 279 G C 1.762 176.567 174.900 -0.158 0.000 1.198 279 G CA 1.057 46.089 45.100 -0.113 0.000 0.780 279 G HN 0.189 nan 8.290 nan 0.000 0.565 280 R N 0.161 120.598 120.500 -0.104 0.000 2.083 280 R HA -0.119 4.223 4.340 0.002 0.000 0.237 280 R C 2.222 178.433 176.300 -0.149 0.000 1.137 280 R CA 1.968 58.009 56.100 -0.099 0.000 0.951 280 R CB -0.273 29.995 30.300 -0.052 0.000 0.851 280 R HN 0.279 nan 8.270 nan 0.000 0.434 281 D N -0.750 119.549 120.400 -0.168 0.000 2.149 281 D HA -0.137 4.504 4.640 0.002 0.000 0.201 281 D C 1.840 177.814 176.300 -0.542 0.000 0.972 281 D CA 0.834 54.715 54.000 -0.199 0.000 0.835 281 D CB -0.166 40.633 40.800 -0.001 0.000 0.966 281 D HN 0.221 nan 8.370 nan 0.000 0.476 282 R N 0.896 120.811 120.500 -0.975 0.000 2.080 282 R HA -0.086 4.255 4.340 0.002 0.000 0.236 282 R C 2.092 178.045 176.300 -0.578 0.000 1.137 282 R CA 1.214 56.487 56.100 -1.378 0.000 0.943 282 R CB 0.012 29.684 30.300 -1.046 0.000 0.846 282 R HN 0.079 nan 8.270 nan 0.000 0.431 283 R N -0.446 119.840 120.500 -0.357 0.000 2.091 283 R HA -0.093 4.249 4.340 0.002 0.000 0.238 283 R C 2.359 178.567 176.300 -0.153 0.000 1.136 283 R CA 2.063 58.042 56.100 -0.203 0.000 0.959 283 R CB -0.423 29.791 30.300 -0.143 0.000 0.856 283 R HN 0.333 nan 8.270 nan 0.000 0.437 284 T N 0.997 115.462 114.554 -0.149 0.000 2.674 284 T HA -0.142 4.209 4.350 0.002 0.000 0.265 284 T C 1.534 176.193 174.700 -0.068 0.000 1.039 284 T CA 1.378 63.425 62.100 -0.087 0.000 1.150 284 T CB -0.136 68.693 68.868 -0.064 0.000 0.864 284 T HN 0.373 nan 8.240 nan 0.000 0.427 285 E N 0.805 120.960 120.200 -0.075 0.000 2.209 285 E HA -0.153 4.198 4.350 0.002 0.000 0.196 285 E C 2.224 178.813 176.600 -0.018 0.000 0.993 285 E CA 0.886 57.284 56.400 -0.003 0.000 0.819 285 E CB -0.112 29.656 29.700 0.113 0.000 0.745 285 E HN 0.607 nan 8.360 nan 0.000 0.477 286 E N 0.589 120.746 120.200 -0.071 0.000 2.076 286 E HA -0.165 4.187 4.350 0.002 0.000 0.190 286 E C 2.012 178.586 176.600 -0.045 0.000 0.979 286 E CA 1.054 57.418 56.400 -0.059 0.000 0.807 286 E CB 0.114 29.757 29.700 -0.094 0.000 0.761 286 E HN 0.296 nan 8.360 nan 0.000 0.454 287 E N 0.812 120.982 120.200 -0.050 0.000 2.204 287 E HA -0.169 4.182 4.350 0.002 0.000 0.194 287 E C 1.483 178.069 176.600 -0.024 0.000 0.989 287 E CA 1.279 57.657 56.400 -0.036 0.000 0.824 287 E CB -0.229 29.449 29.700 -0.038 0.000 0.756 287 E HN 0.085 nan 8.360 nan 0.000 0.477 288 N N 0.110 118.798 118.700 -0.021 0.000 2.084 288 N HA -0.102 4.639 4.740 0.002 0.000 0.190 288 N C 1.422 176.927 175.510 -0.007 0.000 1.030 288 N CA 1.178 54.222 53.050 -0.010 0.000 0.849 288 N CB -0.267 38.218 38.487 -0.003 0.000 1.012 288 N HN 0.183 nan 8.380 nan 0.000 0.423 289 L N -0.235 120.984 121.223 -0.007 0.000 1.943 289 L HA 0.049 4.390 4.340 0.002 0.000 0.215 289 L C 1.119 177.984 176.870 -0.008 0.000 1.074 289 L CA 2.060 56.897 54.840 -0.005 0.000 0.759 289 L CB -0.523 41.533 42.059 -0.005 0.000 0.888 289 L HN 0.286 nan 8.230 nan 0.000 0.433 290 R N 0.000 120.493 120.500 -0.012 0.000 2.786 290 R HA 0.000 4.341 4.340 0.002 0.000 0.208 290 R CA 0.000 nan 56.100 nan 0.000 0.921 290 R CB 0.000 nan 30.300 nan 0.000 0.687 290 R HN 0.000 nan 8.270 nan 0.000 0.535