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 2aec_1_B DATA FIRST_RESID 127 DATA SEQUENCE LPAcPEESPL LVGPMLIEFN MPVDLELVAK QNPNVKMGGR YAPRDcVSPH DATA SEQUENCE KVAIIIPFRN RQEHLKYWLY YLHPVLQRQQ LDYGIYVINQ AGDTIFNRAK DATA SEQUENCE LLNVGFQEAL KDYDYTcFVF SDVDLIPMND HNAYRcFSQP RHISVAMDKF DATA SEQUENCE GFSLPYVQYF GGVSALSKQQ FLTINGFPNN YWGWGGEDDD IFNRLVFRGM DATA SEQUENCE SISRPNAVVG TTRHIRHSRD KKNEPNPQRF DRIAHTKETM LSDGLNSLTY DATA SEQUENCE QVLDVQRYPL YTQITVDIGT PS 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 127 L HA 0.000 nan 4.340 nan 0.000 0.249 127 L C 0.000 176.862 176.870 -0.014 0.000 1.165 127 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 127 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 128 P HA 0.594 nan 4.420 nan 0.000 0.276 128 P C -0.907 176.386 177.300 -0.012 0.000 1.261 128 P CA -0.638 62.456 63.100 -0.010 0.000 0.800 128 P CB 1.045 32.741 31.700 -0.006 0.000 1.066 129 A N 0.544 123.356 122.820 -0.014 0.000 2.371 129 A HA 0.317 4.637 4.320 0.000 0.000 0.257 129 A C 0.561 178.140 177.584 -0.009 0.000 1.089 129 A CA -0.551 51.474 52.037 -0.019 0.000 0.794 129 A CB -0.319 18.665 19.000 -0.026 0.000 1.029 129 A HN 0.699 nan 8.150 nan 0.000 0.488 130 c N 2.965 121.563 118.600 -0.005 0.000 2.700 130 c HA 0.367 4.937 4.570 0.000 0.000 0.397 130 c C -1.463 172.633 174.090 0.010 0.000 1.301 130 c CA -0.510 55.827 56.329 0.013 0.000 2.219 130 c CB -0.500 42.031 42.510 0.034 0.000 2.699 130 c HN 0.756 nan 8.230 nan 0.000 0.669 131 P HA 0.039 nan 4.420 nan 0.000 0.269 131 P C 0.535 177.847 177.300 0.020 0.000 1.215 131 P CA 0.259 63.367 63.100 0.014 0.000 0.780 131 P CB 0.434 32.144 31.700 0.016 0.000 0.898 132 E N 1.060 121.269 120.200 0.015 0.000 2.114 132 E HA -0.229 4.121 4.350 0.000 0.000 0.199 132 E C 0.432 177.059 176.600 0.045 0.000 1.008 132 E CA 1.274 57.689 56.400 0.024 0.000 0.810 132 E CB 0.230 29.941 29.700 0.018 0.000 0.739 132 E HN 0.594 nan 8.360 nan 0.000 0.456 133 E N 0.154 120.370 120.200 0.027 0.000 2.212 133 E HA 0.191 4.541 4.350 0.000 0.000 0.268 133 E C -1.384 175.221 176.600 0.009 0.000 0.902 133 E CA -0.539 55.869 56.400 0.014 0.000 0.779 133 E CB 1.720 31.411 29.700 -0.016 0.000 1.172 133 E HN 0.034 nan 8.360 nan 0.000 0.409 134 S N 3.801 119.507 115.700 0.009 0.000 2.549 134 S HA 0.142 4.612 4.470 0.000 0.000 0.283 134 S C -1.510 173.087 174.600 -0.005 0.000 1.320 134 S CA -1.062 57.148 58.200 0.016 0.000 1.058 134 S CB 0.775 63.991 63.200 0.027 0.000 0.882 134 S HN 0.508 nan 8.310 nan 0.000 0.498 135 P HA 0.146 nan 4.420 nan 0.000 0.255 135 P C 0.719 178.029 177.300 0.017 0.000 1.248 135 P CA 0.246 63.351 63.100 0.008 0.000 0.807 135 P CB 0.089 31.797 31.700 0.014 0.000 1.150 136 L N -0.918 120.317 121.223 0.021 0.000 2.567 136 L HA 0.159 4.500 4.340 0.000 0.000 0.225 136 L C 1.193 178.081 176.870 0.030 0.000 1.119 136 L CA -0.127 54.727 54.840 0.025 0.000 0.871 136 L CB -0.457 41.617 42.059 0.026 0.000 1.036 136 L HN -0.118 nan 8.230 nan 0.000 0.459 137 L N 0.801 122.048 121.223 0.040 0.000 2.485 137 L HA -0.000 4.340 4.340 0.000 0.000 0.275 137 L C 1.374 178.319 176.870 0.125 0.000 1.207 137 L CA -0.159 54.735 54.840 0.090 0.000 0.855 137 L CB 0.732 42.855 42.059 0.105 0.000 1.114 137 L HN 0.006 nan 8.230 nan 0.000 0.485 138 V N -0.683 119.285 119.914 0.091 0.000 3.643 138 V HA 0.502 4.622 4.120 0.000 0.000 0.280 138 V C 0.998 177.081 176.094 -0.017 0.000 1.351 138 V CA 0.488 62.813 62.300 0.042 0.000 1.073 138 V CB -0.355 31.469 31.823 0.000 0.000 0.863 138 V HN 1.146 nan 8.190 nan 0.000 0.436 139 G N 1.081 109.846 108.800 -0.059 0.000 2.509 139 G HA2 -0.205 3.755 3.960 0.000 0.000 0.256 139 G HA3 -0.205 3.755 3.960 0.000 0.000 0.256 139 G C -2.580 172.204 174.900 -0.193 0.000 1.152 139 G CA -0.172 44.720 45.100 -0.347 0.000 0.951 139 G HN 0.560 nan 8.290 nan 0.000 0.559 140 P HA 0.398 nan 4.420 nan 0.000 0.264 140 P C 0.052 177.294 177.300 -0.096 0.000 1.193 140 P CA 0.848 63.874 63.100 -0.125 0.000 0.763 140 P CB 0.337 31.968 31.700 -0.116 0.000 0.810 141 M N 2.272 121.816 119.600 -0.093 0.000 2.690 141 M HA 0.431 4.911 4.480 0.000 0.000 0.302 141 M C -0.420 175.824 176.300 -0.093 0.000 1.234 141 M CA -0.976 54.275 55.300 -0.081 0.000 0.853 141 M CB 1.626 34.178 32.600 -0.081 0.000 1.748 141 M HN 0.013 nan 8.290 nan 0.000 0.469 142 L N 3.086 124.268 121.223 -0.068 0.000 2.257 142 L HA 0.475 4.815 4.340 0.000 0.000 0.290 142 L C -0.914 175.886 176.870 -0.116 0.000 1.044 142 L CA -0.613 54.179 54.840 -0.079 0.000 0.810 142 L CB 0.364 42.403 42.059 -0.035 0.000 1.193 142 L HN 0.444 nan 8.230 nan 0.000 0.425 143 I N 3.314 123.723 120.570 -0.268 0.000 2.362 143 I HA 0.446 4.616 4.170 0.000 0.000 0.289 143 I C 0.002 175.755 176.117 -0.607 0.000 0.994 143 I CA -0.286 60.667 61.300 -0.578 0.000 1.158 143 I CB 1.580 39.140 38.000 -0.734 0.000 1.315 143 I HN 0.696 nan 8.210 nan 0.000 0.451 144 E N 5.011 124.901 120.200 -0.516 0.000 2.340 144 E HA 0.448 4.798 4.350 0.000 0.000 0.273 144 E C -1.035 175.247 176.600 -0.530 0.000 0.891 144 E CA -0.416 55.684 56.400 -0.499 0.000 0.757 144 E CB 2.575 32.200 29.700 -0.126 0.000 1.231 144 E HN 0.414 nan 8.360 nan 0.000 0.439 145 F N 1.473 121.323 119.950 -0.166 0.000 2.805 145 F HA 0.140 4.667 4.527 0.000 0.000 0.317 145 F C 1.389 177.056 175.800 -0.220 0.000 1.146 145 F CA -0.459 57.236 58.000 -0.508 0.000 1.265 145 F CB 0.430 39.035 39.000 -0.660 0.000 0.992 145 F HN 0.290 nan 8.300 nan 0.000 0.511 146 N N 1.072 119.819 118.700 0.077 0.000 2.236 146 N HA 0.032 4.772 4.740 0.000 0.000 0.196 146 N C 0.290 175.883 175.510 0.138 0.000 1.114 146 N CA 0.127 53.240 53.050 0.105 0.000 0.859 146 N CB 0.288 38.807 38.487 0.054 0.000 0.982 146 N HN 0.208 nan 8.380 nan 0.000 0.493 147 M N 0.191 119.906 119.600 0.192 0.000 2.644 147 M HA 0.677 5.157 4.480 0.000 0.000 0.316 147 M C -3.014 173.376 176.300 0.151 0.000 1.200 147 M CA -1.941 53.438 55.300 0.133 0.000 0.944 147 M CB 1.008 33.644 32.600 0.059 0.000 1.691 147 M HN -0.274 nan 8.290 nan 0.000 0.471 148 P HA 0.442 nan 4.420 nan 0.000 0.274 148 P C -1.142 176.055 177.300 -0.170 0.000 1.237 148 P CA -0.365 62.707 63.100 -0.047 0.000 0.793 148 P CB 1.272 32.950 31.700 -0.037 0.000 0.977 149 V N 1.844 121.600 119.914 -0.263 0.000 2.531 149 V HA 0.256 4.376 4.120 0.000 0.000 0.301 149 V C -0.430 175.543 176.094 -0.201 0.000 1.034 149 V CA -0.355 61.746 62.300 -0.330 0.000 0.865 149 V CB 1.783 33.302 31.823 -0.506 0.000 0.995 149 V HN 0.591 nan 8.190 nan 0.000 0.424 150 D N 3.934 124.246 120.400 -0.146 0.000 2.414 150 D HA 0.367 5.007 4.640 0.000 0.000 0.232 150 D C 0.855 177.129 176.300 -0.042 0.000 1.070 150 D CA -0.357 53.596 54.000 -0.079 0.000 0.839 150 D CB 1.706 42.472 40.800 -0.058 0.000 1.079 150 D HN 0.401 nan 8.370 nan 0.000 0.521 151 L N 2.732 123.942 121.223 -0.022 0.000 2.265 151 L HA -0.092 4.248 4.340 0.000 0.000 0.215 151 L C 1.908 178.792 176.870 0.025 0.000 1.117 151 L CA 0.860 55.714 54.840 0.023 0.000 0.782 151 L CB -0.045 42.041 42.059 0.044 0.000 0.914 151 L HN 0.486 nan 8.230 nan 0.000 0.441 152 E N -0.195 120.009 120.200 0.008 0.000 2.106 152 E HA -0.193 4.157 4.350 0.000 0.000 0.192 152 E C 2.174 178.779 176.600 0.008 0.000 0.984 152 E CA 0.649 57.053 56.400 0.008 0.000 0.806 152 E CB 0.085 29.786 29.700 0.002 0.000 0.750 152 E HN 0.264 nan 8.360 nan 0.000 0.458 153 L N 0.697 121.924 121.223 0.006 0.000 2.109 153 L HA -0.104 4.236 4.340 0.000 0.000 0.207 153 L C 2.305 179.196 176.870 0.034 0.000 1.086 153 L CA 1.186 56.034 54.840 0.012 0.000 0.760 153 L CB -0.599 41.461 42.059 0.001 0.000 0.910 153 L HN 0.057 nan 8.230 nan 0.000 0.437 154 V N 0.110 120.055 119.914 0.052 0.000 2.343 154 V HA -0.250 3.870 4.120 0.000 0.000 0.247 154 V C 2.827 178.940 176.094 0.032 0.000 1.051 154 V CA 1.479 63.832 62.300 0.090 0.000 1.036 154 V CB -1.018 30.888 31.823 0.139 0.000 0.654 154 V HN 0.492 nan 8.190 nan 0.000 0.451 155 A N -0.405 122.424 122.820 0.015 0.000 1.933 155 A HA -0.214 4.106 4.320 0.000 0.000 0.218 155 A C 2.284 179.858 177.584 -0.018 0.000 1.175 155 A CA 1.759 53.785 52.037 -0.018 0.000 0.628 155 A CB -0.401 18.594 19.000 -0.009 0.000 0.814 155 A HN 0.537 nan 8.150 nan 0.000 0.444 156 K N -0.443 119.956 120.400 -0.003 0.000 2.211 156 K HA -0.111 4.209 4.320 0.000 0.000 0.203 156 K C 1.858 178.456 176.600 -0.003 0.000 1.050 156 K CA 1.347 57.632 56.287 -0.003 0.000 0.945 156 K CB -0.101 32.400 32.500 0.002 0.000 0.732 156 K HN 0.640 nan 8.250 nan 0.000 0.451 157 Q N 0.034 119.834 119.800 0.000 0.000 2.425 157 Q HA 0.053 4.393 4.340 0.000 0.000 0.204 157 Q C 0.065 176.049 176.000 -0.028 0.000 0.933 157 Q CA 0.364 56.163 55.803 -0.006 0.000 0.939 157 Q CB 0.373 29.117 28.738 0.010 0.000 1.044 157 Q HN 0.194 nan 8.270 nan 0.000 0.513 158 N N 1.038 119.715 118.700 -0.038 0.000 2.679 158 N HA 0.115 4.855 4.740 0.000 0.000 0.302 158 N C -2.179 173.303 175.510 -0.046 0.000 1.941 158 N CA -0.838 52.175 53.050 -0.061 0.000 0.875 158 N CB 1.197 39.617 38.487 -0.112 0.000 1.278 158 N HN 0.102 nan 8.380 nan 0.000 0.490 159 P HA -0.098 nan 4.420 nan 0.000 0.219 159 P C 0.608 177.917 177.300 0.015 0.000 1.146 159 P CA 1.162 64.260 63.100 -0.005 0.000 0.808 159 P CB 0.469 32.170 31.700 0.001 0.000 0.779 160 N N -0.337 118.396 118.700 0.055 0.000 2.467 160 N HA 0.014 4.754 4.740 0.000 0.000 0.184 160 N C 0.374 175.992 175.510 0.180 0.000 1.106 160 N CA 0.239 53.370 53.050 0.135 0.000 0.892 160 N CB -0.091 38.563 38.487 0.277 0.000 0.969 160 N HN 0.098 nan 8.380 nan 0.000 0.454 161 V N 2.163 122.123 119.914 0.077 0.000 2.470 161 V HA 0.063 4.183 4.120 0.000 0.000 0.276 161 V C 0.544 176.620 176.094 -0.030 0.000 1.040 161 V CA -0.237 62.075 62.300 0.019 0.000 1.008 161 V CB 0.591 32.310 31.823 -0.172 0.000 0.990 161 V HN 0.020 nan 8.190 nan 0.000 0.477 162 K N 3.477 123.852 120.400 -0.040 0.000 2.098 162 K HA 0.491 4.811 4.320 0.000 0.000 0.244 162 K C 0.039 176.598 176.600 -0.069 0.000 1.014 162 K CA -0.854 55.396 56.287 -0.063 0.000 0.917 162 K CB 0.477 32.926 32.500 -0.086 0.000 1.072 162 K HN 0.593 nan 8.250 nan 0.000 0.477 163 M N 1.298 120.855 119.600 -0.071 0.000 2.240 163 M HA 0.063 4.544 4.480 0.000 0.000 0.346 163 M C 0.822 177.067 176.300 -0.092 0.000 1.236 163 M CA 1.722 56.974 55.300 -0.079 0.000 0.986 163 M CB -0.594 31.957 32.600 -0.082 0.000 1.786 163 M HN 0.803 nan 8.290 nan 0.000 0.457 164 G N 2.656 111.394 108.800 -0.104 0.000 2.176 164 G HA2 -0.078 3.883 3.960 0.000 0.000 0.253 164 G HA3 -0.078 3.883 3.960 0.000 0.000 0.253 164 G C 0.993 175.846 174.900 -0.079 0.000 0.979 164 G CA 0.387 45.412 45.100 -0.125 0.000 0.641 164 G HN 2.208 nan 8.290 nan 0.000 0.530 165 G N -0.903 107.893 108.800 -0.005 0.000 2.298 165 G HA2 -0.137 3.823 3.960 0.000 0.000 0.287 165 G HA3 -0.137 3.823 3.960 0.000 0.000 0.287 165 G C 0.117 175.051 174.900 0.056 0.000 1.075 165 G CA 0.810 45.986 45.100 0.127 0.000 0.960 165 G HN 0.853 nan 8.290 nan 0.000 0.502 166 R N -0.875 119.582 120.500 -0.071 0.000 2.589 166 R HA 0.758 5.098 4.340 0.000 0.000 0.293 166 R C -0.835 175.334 176.300 -0.218 0.000 0.963 166 R CA -0.834 55.159 56.100 -0.178 0.000 0.905 166 R CB 1.972 32.171 30.300 -0.169 0.000 1.144 166 R HN 0.511 nan 8.270 nan 0.000 0.459 167 Y N -0.361 119.605 120.300 -0.557 0.000 2.558 167 Y HA 0.562 5.112 4.550 0.000 0.000 0.333 167 Y C -1.924 173.797 175.900 -0.299 0.000 1.125 167 Y CA -0.615 57.219 58.100 -0.444 0.000 1.039 167 Y CB 2.073 40.221 38.460 -0.520 0.000 1.331 167 Y HN 0.766 nan 8.280 nan 0.000 0.456 168 A N 5.879 128.052 122.820 -1.079 0.000 2.547 168 A HA 0.722 5.042 4.320 0.000 0.000 0.297 168 A C -3.158 173.882 177.584 -0.906 0.000 1.056 168 A CA -1.729 49.919 52.037 -0.648 0.000 0.688 168 A CB 1.572 20.386 19.000 -0.310 0.000 1.282 168 A HN 0.415 nan 8.150 nan 0.000 0.400 169 P HA 0.094 nan 4.420 nan 0.000 0.266 169 P C 0.347 177.547 177.300 -0.167 0.000 1.195 169 P CA -0.004 62.991 63.100 -0.175 0.000 0.768 169 P CB 0.833 32.570 31.700 0.061 0.000 0.838 170 R N 2.210 122.649 120.500 -0.103 0.000 2.161 170 R HA -0.031 4.310 4.340 0.000 0.000 0.213 170 R C 0.790 177.068 176.300 -0.036 0.000 1.055 170 R CA 1.117 57.172 56.100 -0.075 0.000 0.996 170 R CB 0.017 30.290 30.300 -0.045 0.000 0.901 170 R HN 0.368 nan 8.270 nan 0.000 0.456 171 D N -0.317 120.078 120.400 -0.009 0.000 2.360 171 D HA 0.059 4.699 4.640 0.000 0.000 0.210 171 D C 0.414 176.713 176.300 -0.001 0.000 1.047 171 D CA 0.464 54.463 54.000 -0.001 0.000 0.854 171 D CB 0.566 41.375 40.800 0.014 0.000 0.936 171 D HN 0.314 nan 8.370 nan 0.000 0.514 172 c N -1.836 116.762 118.600 -0.003 0.000 3.321 172 c HA 0.654 5.225 4.570 0.000 0.000 0.329 172 c C -0.535 173.550 174.090 -0.008 0.000 1.394 172 c CA -1.070 55.258 56.329 -0.002 0.000 1.291 172 c CB 1.238 43.754 42.510 0.011 0.000 1.606 172 c HN -0.129 nan 8.230 nan 0.000 0.463 173 V N 2.258 122.165 119.914 -0.012 0.000 2.407 173 V HA 0.576 4.696 4.120 0.000 0.000 0.278 173 V C 0.580 176.664 176.094 -0.016 0.000 1.037 173 V CA 0.324 62.614 62.300 -0.017 0.000 0.900 173 V CB 1.406 33.214 31.823 -0.024 0.000 0.983 173 V HN 1.024 nan 8.190 nan 0.000 0.459 174 S N 6.305 122.004 115.700 -0.001 0.000 2.525 174 S HA 0.425 4.895 4.470 0.000 0.000 0.278 174 S C -0.930 173.622 174.600 -0.079 0.000 1.234 174 S CA -1.218 56.977 58.200 -0.007 0.000 1.058 174 S CB 1.334 64.588 63.200 0.089 0.000 0.983 174 S HN 0.724 nan 8.310 nan 0.000 0.495 175 P HA 0.066 nan 4.420 nan 0.000 0.240 175 P C -0.508 176.603 177.300 -0.316 0.000 1.190 175 P CA 0.349 63.268 63.100 -0.301 0.000 0.781 175 P CB -0.006 31.448 31.700 -0.409 0.000 0.931 176 H N 1.443 120.535 119.070 0.037 0.000 2.690 176 H HA 0.322 4.878 4.556 0.000 0.000 0.289 176 H C 0.145 175.539 175.328 0.111 0.000 1.089 176 H CA -0.247 55.833 56.048 0.053 0.000 1.299 176 H CB 0.652 30.444 29.762 0.051 0.000 1.405 176 H HN 0.080 nan 8.280 nan 0.000 0.463 177 K N 3.422 123.937 120.400 0.191 0.000 2.354 177 K HA 0.343 4.663 4.320 0.000 0.000 0.257 177 K C -0.634 176.132 176.600 0.276 0.000 1.062 177 K CA -0.462 55.971 56.287 0.245 0.000 0.971 177 K CB 1.296 33.859 32.500 0.105 0.000 1.305 177 K HN 0.211 nan 8.250 nan 0.000 0.449 178 V N 1.893 122.009 119.914 0.338 0.000 2.417 178 V HA 0.502 4.622 4.120 0.000 0.000 0.291 178 V C -0.053 176.022 176.094 -0.032 0.000 1.024 178 V CA -1.084 61.291 62.300 0.126 0.000 0.861 178 V CB 1.468 33.376 31.823 0.142 0.000 0.985 178 V HN 0.725 nan 8.190 nan 0.000 0.436 179 A N 6.253 128.724 122.820 -0.581 0.000 2.260 179 A HA 0.810 5.130 4.320 0.000 0.000 0.314 179 A C -0.455 176.983 177.584 -0.243 0.000 1.257 179 A CA -0.478 51.131 52.037 -0.713 0.000 0.871 179 A CB 0.318 18.567 19.000 -1.252 0.000 1.166 179 A HN 0.800 nan 8.150 nan 0.000 0.522 180 I N 4.305 124.892 120.570 0.029 0.000 2.312 180 I HA 0.256 4.426 4.170 0.000 0.000 0.290 180 I C -0.687 175.478 176.117 0.080 0.000 1.008 180 I CA -0.482 60.864 61.300 0.076 0.000 1.226 180 I CB 1.068 39.214 38.000 0.244 0.000 1.371 180 I HN 0.403 nan 8.210 nan 0.000 0.468 181 I N 7.713 128.278 120.570 -0.007 0.000 2.354 181 I HA 0.445 4.616 4.170 0.000 0.000 0.292 181 I C 0.006 176.170 176.117 0.077 0.000 0.989 181 I CA -0.583 60.754 61.300 0.062 0.000 1.188 181 I CB 1.451 39.503 38.000 0.087 0.000 1.342 181 I HN 0.420 nan 8.210 nan 0.000 0.457 182 I N 8.070 128.652 120.570 0.020 0.000 2.410 182 I HA 0.305 4.475 4.170 0.000 0.000 0.286 182 I C -2.324 173.858 176.117 0.108 0.000 1.009 182 I CA -1.860 59.425 61.300 -0.026 0.000 1.111 182 I CB 2.549 40.370 38.000 -0.298 0.000 1.262 182 I HN 0.274 nan 8.210 nan 0.000 0.443 183 P HA 0.243 nan 4.420 nan 0.000 0.280 183 P C -1.166 176.404 177.300 0.450 0.000 1.244 183 P CA 0.032 63.298 63.100 0.277 0.000 0.784 183 P CB 1.072 32.930 31.700 0.264 0.000 0.913 184 F N 2.833 122.955 119.950 0.287 0.000 2.665 184 F HA 0.616 5.143 4.527 0.000 0.000 0.308 184 F C -1.201 174.784 175.800 0.309 0.000 1.112 184 F CA -0.809 57.334 58.000 0.238 0.000 0.972 184 F CB 2.221 41.265 39.000 0.073 0.000 1.295 184 F HN 0.325 nan 8.300 nan 0.000 0.440 185 R N 4.445 124.708 120.500 -0.395 0.000 2.678 185 R HA 0.254 4.595 4.340 0.000 0.000 0.267 185 R C -1.199 174.686 176.300 -0.692 0.000 1.173 185 R CA -0.328 55.582 56.100 -0.316 0.000 1.061 185 R CB 0.795 31.171 30.300 0.127 0.000 1.262 185 R HN 0.952 nan 8.270 nan 0.000 0.427 186 N N 2.441 120.765 118.700 -0.627 0.000 2.740 186 N HA -0.181 4.559 4.740 0.000 0.000 0.248 186 N C -0.513 174.644 175.510 -0.588 0.000 1.062 186 N CA 0.543 53.324 53.050 -0.448 0.000 0.704 186 N CB -0.179 38.152 38.487 -0.261 0.000 0.968 186 N HN 0.514 nan 8.380 nan 0.000 0.547 187 R N 0.432 120.378 120.500 -0.924 0.000 2.698 187 R HA 0.119 4.459 4.340 0.000 0.000 0.422 187 R C 1.086 177.329 176.300 -0.094 0.000 1.073 187 R CA -0.198 55.551 56.100 -0.585 0.000 1.054 187 R CB 0.579 30.538 30.300 -0.568 0.000 1.373 187 R HN 0.317 nan 8.270 nan 0.000 0.593 188 Q N 1.454 121.282 119.800 0.046 0.000 2.096 188 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 188 Q C 1.721 177.767 176.000 0.076 0.000 0.982 188 Q CA 2.018 57.937 55.803 0.194 0.000 0.850 188 Q CB 0.138 28.956 28.738 0.132 0.000 0.901 188 Q HN 0.451 nan 8.270 nan 0.000 0.422 189 E N -1.377 118.821 120.200 -0.003 0.000 2.110 189 E HA -0.238 4.112 4.350 0.000 0.000 0.193 189 E C 1.761 178.471 176.600 0.183 0.000 0.988 189 E CA 1.169 57.583 56.400 0.023 0.000 0.804 189 E CB -0.141 29.576 29.700 0.029 0.000 0.745 189 E HN 0.683 nan 8.360 nan 0.000 0.458 190 H N -0.383 118.747 119.070 0.100 0.000 2.326 190 H HA -0.131 4.425 4.556 0.000 0.000 0.301 190 H C 2.306 177.761 175.328 0.213 0.000 1.081 190 H CA 0.895 57.038 56.048 0.157 0.000 1.334 190 H CB 0.069 29.843 29.762 0.020 0.000 1.385 190 H HN 0.165 nan 8.280 nan 0.000 0.504 191 L N 1.819 123.218 121.223 0.293 0.000 2.079 191 L HA -0.191 4.149 4.340 0.000 0.000 0.210 191 L C 1.908 178.880 176.870 0.170 0.000 1.081 191 L CA 1.662 56.608 54.840 0.176 0.000 0.752 191 L CB -0.310 41.745 42.059 -0.007 0.000 0.896 191 L HN 0.071 nan 8.230 nan 0.000 0.433 192 K N -1.559 118.892 120.400 0.084 0.000 2.057 192 K HA -0.193 4.127 4.320 0.000 0.000 0.207 192 K C 2.106 178.740 176.600 0.056 0.000 1.049 192 K CA 2.008 58.292 56.287 -0.005 0.000 0.931 192 K CB -0.412 31.987 32.500 -0.169 0.000 0.714 192 K HN 0.383 nan 8.250 nan 0.000 0.440 193 Y N -0.870 119.581 120.300 0.251 0.000 2.242 193 Y HA -0.243 4.307 4.550 0.000 0.000 0.291 193 Y C 2.337 178.513 175.900 0.459 0.000 1.137 193 Y CA 0.883 59.202 58.100 0.364 0.000 1.181 193 Y CB -0.251 38.464 38.460 0.426 0.000 0.989 193 Y HN 0.233 nan 8.280 nan 0.000 0.527 194 W N 0.716 122.226 121.300 0.351 0.000 2.355 194 W HA -0.231 4.429 4.660 0.000 0.000 0.309 194 W C 1.771 178.388 176.519 0.164 0.000 1.206 194 W CA 1.812 59.302 57.345 0.242 0.000 1.284 194 W CB -0.373 29.165 29.460 0.130 0.000 1.145 194 W HN -0.034 nan 8.180 nan 0.000 0.502 195 L N -0.854 120.688 121.223 0.532 0.000 2.056 195 L HA -0.253 4.087 4.340 0.000 0.000 0.207 195 L C 2.415 179.428 176.870 0.238 0.000 1.078 195 L CA 1.596 56.684 54.840 0.414 0.000 0.749 195 L CB -1.408 40.901 42.059 0.416 0.000 0.901 195 L HN 0.072 nan 8.230 nan 0.000 0.433 196 Y N -0.175 120.156 120.300 0.052 0.000 2.128 196 Y HA -0.337 4.213 4.550 0.000 0.000 0.284 196 Y C 2.328 178.090 175.900 -0.231 0.000 1.154 196 Y CA 1.652 59.680 58.100 -0.121 0.000 1.149 196 Y CB -0.481 37.828 38.460 -0.251 0.000 0.976 196 Y HN 0.062 nan 8.280 nan 0.000 0.505 197 Y N -1.635 118.624 120.300 -0.069 0.000 2.231 197 Y HA -0.151 4.399 4.550 0.000 0.000 0.294 197 Y C 2.350 177.997 175.900 -0.421 0.000 1.120 197 Y CA 0.499 58.435 58.100 -0.274 0.000 1.141 197 Y CB -0.200 38.188 38.460 -0.119 0.000 1.022 197 Y HN 0.059 nan 8.280 nan 0.000 0.523 198 L N -0.550 120.390 121.223 -0.470 0.000 2.109 198 L HA -0.216 4.125 4.340 0.000 0.000 0.207 198 L C 2.261 178.801 176.870 -0.550 0.000 1.086 198 L CA 1.771 56.149 54.840 -0.769 0.000 0.760 198 L CB -1.411 39.705 42.059 -1.572 0.000 0.910 198 L HN 0.400 nan 8.230 nan 0.000 0.437 199 H N -0.006 118.883 119.070 -0.302 0.000 2.319 199 H HA -0.123 4.433 4.556 0.000 0.000 0.297 199 H C -0.330 174.867 175.328 -0.219 0.000 1.097 199 H CA 1.836 57.786 56.048 -0.163 0.000 1.285 199 H CB -1.332 28.419 29.762 -0.017 0.000 1.368 199 H HN 0.262 nan 8.280 nan 0.000 0.495 200 P HA -0.098 nan 4.420 nan 0.000 0.217 200 P C 1.974 179.160 177.300 -0.190 0.000 1.150 200 P CA 0.753 63.755 63.100 -0.163 0.000 0.832 200 P CB 0.122 31.706 31.700 -0.194 0.000 0.787 201 V N -0.467 119.296 119.914 -0.252 0.000 2.307 201 V HA -0.211 3.909 4.120 0.000 0.000 0.245 201 V C 2.380 178.301 176.094 -0.288 0.000 1.045 201 V CA 1.639 63.778 62.300 -0.269 0.000 1.024 201 V CB -1.274 30.329 31.823 -0.366 0.000 0.651 201 V HN 0.054 nan 8.190 nan 0.000 0.449 202 L N -0.522 120.451 121.223 -0.418 0.000 2.083 202 L HA -0.242 4.098 4.340 0.000 0.000 0.209 202 L C 2.630 179.371 176.870 -0.215 0.000 1.083 202 L CA 1.612 56.162 54.840 -0.483 0.000 0.752 202 L CB -0.632 40.759 42.059 -1.113 0.000 0.899 202 L HN 0.374 nan 8.230 nan 0.000 0.433 203 Q N -0.434 119.250 119.800 -0.194 0.000 2.123 203 Q HA -0.125 4.215 4.340 0.000 0.000 0.199 203 Q C 2.362 178.323 176.000 -0.065 0.000 0.966 203 Q CA 1.033 56.689 55.803 -0.245 0.000 0.845 203 Q CB -0.032 28.392 28.738 -0.523 0.000 0.907 203 Q HN 0.400 nan 8.270 nan 0.000 0.439 204 R N 0.543 120.996 120.500 -0.079 0.000 2.152 204 R HA -0.112 4.228 4.340 0.000 0.000 0.232 204 R C 1.731 178.038 176.300 0.011 0.000 1.117 204 R CA 0.954 57.040 56.100 -0.024 0.000 0.981 204 R CB -0.005 30.271 30.300 -0.040 0.000 0.870 204 R HN 0.384 nan 8.270 nan 0.000 0.451 205 Q N 0.408 120.207 119.800 -0.001 0.000 2.444 205 Q HA -0.028 4.312 4.340 0.000 0.000 0.206 205 Q C -0.248 175.816 176.000 0.106 0.000 0.948 205 Q CA 0.080 55.901 55.803 0.031 0.000 0.946 205 Q CB 0.363 29.099 28.738 -0.005 0.000 1.027 205 Q HN 0.244 nan 8.270 nan 0.000 0.513 206 Q N 0.187 120.081 119.800 0.156 0.000 2.468 206 Q HA -0.199 4.141 4.340 0.000 0.000 0.289 206 Q C -0.930 175.243 176.000 0.288 0.000 1.299 206 Q CA 0.295 56.239 55.803 0.236 0.000 0.838 206 Q CB -1.845 26.991 28.738 0.163 0.000 1.195 206 Q HN 0.416 nan 8.270 nan 0.000 0.456 207 L N -0.021 121.417 121.223 0.358 0.000 2.379 207 L HA 0.406 4.746 4.340 0.000 0.000 0.269 207 L C 0.558 177.727 176.870 0.499 0.000 1.084 207 L CA -0.728 54.354 54.840 0.403 0.000 0.802 207 L CB 0.693 42.956 42.059 0.341 0.000 1.175 207 L HN -0.015 nan 8.230 nan 0.000 0.448 208 D N 1.863 122.483 120.400 0.367 0.000 2.467 208 D HA 0.268 4.908 4.640 0.000 0.000 0.220 208 D C -1.076 175.444 176.300 0.367 0.000 1.103 208 D CA -0.102 54.045 54.000 0.245 0.000 0.886 208 D CB 0.185 41.096 40.800 0.185 0.000 1.025 208 D HN 0.328 nan 8.370 nan 0.000 0.514 209 Y N 0.696 121.151 120.300 0.259 0.000 2.634 209 Y HA 0.853 5.403 4.550 0.000 0.000 0.340 209 Y C -0.393 175.679 175.900 0.288 0.000 1.058 209 Y CA -1.399 56.876 58.100 0.292 0.000 1.081 209 Y CB 1.347 39.946 38.460 0.232 0.000 1.295 209 Y HN 0.211 nan 8.280 nan 0.000 0.487 210 G N 1.797 110.877 108.800 0.468 0.000 2.682 210 G HA2 0.603 4.563 3.960 0.000 0.000 0.300 210 G HA3 0.603 4.563 3.960 0.000 0.000 0.300 210 G C -2.013 173.044 174.900 0.260 0.000 1.391 210 G CA -0.925 44.349 45.100 0.290 0.000 0.990 210 G HN 0.536 nan 8.290 nan 0.000 0.501 211 I N 1.377 121.994 120.570 0.079 0.000 2.336 211 I HA 0.390 4.560 4.170 0.000 0.000 0.292 211 I C -1.084 174.885 176.117 -0.246 0.000 0.991 211 I CA -1.303 60.046 61.300 0.081 0.000 1.227 211 I CB 0.947 39.089 38.000 0.237 0.000 1.366 211 I HN 0.373 nan 8.210 nan 0.000 0.466 212 Y N 4.818 125.142 120.300 0.039 0.000 2.326 212 Y HA 0.427 4.977 4.550 0.000 0.000 0.329 212 Y C 0.029 175.909 175.900 -0.033 0.000 0.973 212 Y CA -0.875 57.243 58.100 0.031 0.000 1.162 212 Y CB 1.971 40.435 38.460 0.008 0.000 1.147 212 Y HN 0.187 nan 8.280 nan 0.000 0.456 213 V N 5.723 125.682 119.914 0.076 0.000 2.350 213 V HA 0.287 4.407 4.120 0.000 0.000 0.276 213 V C -0.202 175.916 176.094 0.040 0.000 1.028 213 V CA -0.615 61.638 62.300 -0.078 0.000 0.860 213 V CB 0.766 32.392 31.823 -0.328 0.000 0.990 213 V HN 0.496 nan 8.190 nan 0.000 0.453 214 I N 4.584 125.208 120.570 0.090 0.000 2.282 214 I HA 0.270 4.440 4.170 0.000 0.000 0.290 214 I C 0.307 176.540 176.117 0.195 0.000 1.090 214 I CA -0.354 61.018 61.300 0.120 0.000 1.231 214 I CB 0.334 38.386 38.000 0.087 0.000 1.434 214 I HN 0.551 nan 8.210 nan 0.000 0.487 215 N N 5.461 124.289 118.700 0.213 0.000 2.422 215 N HA 0.054 4.795 4.740 0.000 0.000 0.264 215 N C -0.141 175.521 175.510 0.253 0.000 1.063 215 N CA -0.114 53.146 53.050 0.350 0.000 0.959 215 N CB 0.839 39.520 38.487 0.323 0.000 1.087 215 N HN 0.519 nan 8.380 nan 0.000 0.483 216 Q N 3.022 122.984 119.800 0.269 0.000 2.296 216 Q HA 0.411 4.752 4.340 0.000 0.000 0.263 216 Q C -0.542 175.573 176.000 0.192 0.000 1.026 216 Q CA -0.756 55.156 55.803 0.181 0.000 0.912 216 Q CB 0.543 29.369 28.738 0.147 0.000 1.198 216 Q HN 0.726 nan 8.270 nan 0.000 0.407 217 A N 3.558 126.473 122.820 0.158 0.000 2.366 217 A HA 0.659 4.979 4.320 0.000 0.000 0.249 217 A C 0.616 178.280 177.584 0.133 0.000 1.084 217 A CA 0.564 52.687 52.037 0.143 0.000 0.794 217 A CB -0.051 19.025 19.000 0.127 0.000 1.034 217 A HN 1.216 nan 8.150 nan 0.000 0.491 218 G N 0.304 109.173 108.800 0.114 0.000 2.760 218 G HA2 -0.083 3.877 3.960 0.000 0.000 0.246 218 G HA3 -0.083 3.877 3.960 0.000 0.000 0.246 218 G C -0.362 174.599 174.900 0.102 0.000 1.359 218 G CA 0.102 45.262 45.100 0.099 0.000 0.861 218 G HN 0.789 nan 8.290 nan 0.000 0.541 219 D N 0.482 120.933 120.400 0.084 0.000 2.571 219 D HA 0.238 4.878 4.640 0.000 0.000 0.239 219 D C 1.417 177.766 176.300 0.082 0.000 1.267 219 D CA 0.870 54.917 54.000 0.078 0.000 0.823 219 D CB 0.475 41.307 40.800 0.053 0.000 1.056 219 D HN 0.790 nan 8.370 nan 0.000 0.494 220 T N -1.855 112.756 114.554 0.096 0.000 2.880 220 T HA 0.397 4.747 4.350 0.000 0.000 0.279 220 T C 0.795 175.588 174.700 0.154 0.000 0.990 220 T CA -0.749 61.401 62.100 0.084 0.000 0.938 220 T CB 1.531 70.418 68.868 0.032 0.000 1.206 220 T HN -0.015 nan 8.240 nan 0.000 0.573 221 I N 1.145 121.803 120.570 0.147 0.000 2.826 221 I HA 0.101 4.271 4.170 0.000 0.000 0.295 221 I C -0.040 176.331 176.117 0.424 0.000 1.213 221 I CA -0.264 61.193 61.300 0.262 0.000 1.436 221 I CB 0.016 38.151 38.000 0.225 0.000 1.348 221 I HN 0.552 nan 8.210 nan 0.000 0.570 222 F N 8.316 128.408 119.950 0.237 0.000 2.506 222 F HA 0.150 4.677 4.527 0.000 0.000 0.351 222 F C 0.521 176.456 175.800 0.225 0.000 1.136 222 F CA 0.149 58.273 58.000 0.207 0.000 1.298 222 F CB 0.278 39.361 39.000 0.138 0.000 1.145 222 F HN 0.495 nan 8.300 nan 0.000 0.593 223 N N 5.221 123.668 118.700 -0.421 0.000 2.727 223 N HA 0.128 4.868 4.740 0.000 0.000 0.252 223 N C 0.843 175.991 175.510 -0.604 0.000 1.283 223 N CA -0.313 52.470 53.050 -0.445 0.000 0.782 223 N CB 0.399 38.471 38.487 -0.690 0.000 1.199 223 N HN 0.867 nan 8.380 nan 0.000 0.520 224 R N 2.037 122.284 120.500 -0.421 0.000 2.097 224 R HA -0.175 4.165 4.340 0.000 0.000 0.236 224 R C 1.552 177.746 176.300 -0.177 0.000 1.135 224 R CA 2.351 58.317 56.100 -0.223 0.000 0.934 224 R CB -0.123 30.236 30.300 0.099 0.000 0.846 224 R HN 0.441 nan 8.270 nan 0.000 0.431 225 A N 0.876 123.583 122.820 -0.188 0.000 1.933 225 A HA -0.201 4.119 4.320 0.000 0.000 0.218 225 A C 2.124 179.666 177.584 -0.071 0.000 1.175 225 A CA 1.728 53.683 52.037 -0.136 0.000 0.628 225 A CB -0.493 18.376 19.000 -0.219 0.000 0.814 225 A HN 0.463 nan 8.150 nan 0.000 0.444 226 K N -0.303 119.983 120.400 -0.190 0.000 2.097 226 K HA -0.027 4.293 4.320 0.000 0.000 0.205 226 K C 1.786 178.305 176.600 -0.136 0.000 1.050 226 K CA 1.163 57.349 56.287 -0.168 0.000 0.938 226 K CB -0.300 32.033 32.500 -0.278 0.000 0.718 226 K HN 0.484 nan 8.250 nan 0.000 0.442 227 L N 0.883 122.005 121.223 -0.169 0.000 2.131 227 L HA -0.186 4.155 4.340 0.000 0.000 0.210 227 L C 2.227 179.092 176.870 -0.008 0.000 1.092 227 L CA 0.905 55.675 54.840 -0.117 0.000 0.759 227 L CB -0.360 41.616 42.059 -0.138 0.000 0.903 227 L HN 0.223 nan 8.230 nan 0.000 0.435 228 L N -0.598 120.668 121.223 0.071 0.000 2.093 228 L HA -0.174 4.166 4.340 0.000 0.000 0.208 228 L C 2.331 179.303 176.870 0.169 0.000 1.085 228 L CA 0.871 55.848 54.840 0.230 0.000 0.755 228 L CB -0.674 41.567 42.059 0.302 0.000 0.904 228 L HN 0.341 nan 8.230 nan 0.000 0.435 229 N N 0.031 118.779 118.700 0.081 0.000 2.120 229 N HA -0.141 4.599 4.740 0.000 0.000 0.188 229 N C 1.928 177.443 175.510 0.010 0.000 1.024 229 N CA 1.149 54.236 53.050 0.061 0.000 0.852 229 N CB -0.441 38.071 38.487 0.040 0.000 1.003 229 N HN 0.087 nan 8.380 nan 0.000 0.424 230 V N 0.929 120.758 119.914 -0.141 0.000 2.287 230 V HA -0.192 3.928 4.120 0.000 0.000 0.248 230 V C 2.452 178.452 176.094 -0.156 0.000 1.053 230 V CA 2.089 64.168 62.300 -0.367 0.000 1.027 230 V CB -1.294 30.191 31.823 -0.562 0.000 0.646 230 V HN 0.352 nan 8.190 nan 0.000 0.447 231 G N -0.815 107.954 108.800 -0.052 0.000 2.476 231 G HA2 -0.350 3.610 3.960 0.000 0.000 0.218 231 G HA3 -0.350 3.610 3.960 0.000 0.000 0.218 231 G C 1.555 176.389 174.900 -0.111 0.000 1.164 231 G CA 1.184 46.264 45.100 -0.034 0.000 0.768 231 G HN 0.500 nan 8.290 nan 0.000 0.560 232 F N 1.195 120.983 119.950 -0.269 0.000 2.069 232 F HA -0.148 4.379 4.527 0.000 0.000 0.298 232 F C 2.848 178.431 175.800 -0.362 0.000 1.113 232 F CA 2.432 60.081 58.000 -0.586 0.000 1.214 232 F CB -0.404 37.972 39.000 -1.039 0.000 0.978 232 F HN 0.277 nan 8.300 nan 0.000 0.474 233 Q N -0.055 119.702 119.800 -0.072 0.000 2.084 233 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 233 Q C 2.132 178.087 176.000 -0.076 0.000 0.978 233 Q CA 1.865 57.641 55.803 -0.045 0.000 0.844 233 Q CB -0.148 28.706 28.738 0.194 0.000 0.898 233 Q HN 0.409 nan 8.270 nan 0.000 0.426 234 E N 0.072 120.239 120.200 -0.054 0.000 2.072 234 E HA -0.129 4.221 4.350 0.000 0.000 0.190 234 E C 1.907 178.442 176.600 -0.108 0.000 0.982 234 E CA 1.042 57.429 56.400 -0.022 0.000 0.803 234 E CB -0.312 29.397 29.700 0.016 0.000 0.755 234 E HN 0.479 nan 8.360 nan 0.000 0.453 235 A N 1.305 123.931 122.820 -0.323 0.000 1.933 235 A HA -0.133 4.187 4.320 0.000 0.000 0.218 235 A C 2.334 179.924 177.584 0.010 0.000 1.175 235 A CA 0.988 52.718 52.037 -0.511 0.000 0.628 235 A CB -0.729 17.695 19.000 -0.959 0.000 0.814 235 A HN 0.189 nan 8.150 nan 0.000 0.444 236 L N -0.848 120.351 121.223 -0.040 0.000 2.265 236 L HA -0.168 4.172 4.340 0.000 0.000 0.215 236 L C 2.243 179.134 176.870 0.035 0.000 1.117 236 L CA 1.228 56.080 54.840 0.020 0.000 0.782 236 L CB -0.265 41.687 42.059 -0.178 0.000 0.914 236 L HN 0.377 nan 8.230 nan 0.000 0.441 237 K N -0.608 119.815 120.400 0.039 0.000 2.366 237 K HA -0.099 4.222 4.320 0.000 0.000 0.198 237 K C 1.154 177.810 176.600 0.093 0.000 1.044 237 K CA 0.712 57.033 56.287 0.057 0.000 0.973 237 K CB 0.065 32.602 32.500 0.062 0.000 0.767 237 K HN 0.220 nan 8.250 nan 0.000 0.475 238 D N -0.950 119.545 120.400 0.159 0.000 2.201 238 D HA 0.004 4.644 4.640 0.000 0.000 0.209 238 D C -0.284 176.130 176.300 0.191 0.000 0.961 238 D CA 0.995 55.118 54.000 0.204 0.000 0.861 238 D CB 0.327 41.349 40.800 0.369 0.000 0.997 238 D HN -0.014 nan 8.370 nan 0.000 0.486 239 Y N -0.090 120.154 120.300 -0.093 0.000 2.656 239 Y HA 0.201 4.751 4.550 0.000 0.000 0.334 239 Y C -1.451 174.241 175.900 -0.346 0.000 1.179 239 Y CA -1.263 56.638 58.100 -0.330 0.000 1.050 239 Y CB 1.413 39.454 38.460 -0.697 0.000 1.308 239 Y HN -0.330 nan 8.280 nan 0.000 0.456 240 D N 3.469 123.413 120.400 -0.760 0.000 2.713 240 D HA 0.107 4.747 4.640 0.000 0.000 0.229 240 D C -0.852 175.145 176.300 -0.505 0.000 1.136 240 D CA 0.475 54.171 54.000 -0.507 0.000 1.010 240 D CB -0.727 39.820 40.800 -0.422 0.000 1.084 240 D HN 0.342 nan 8.370 nan 0.000 0.495 241 Y N 0.377 120.560 120.300 -0.196 0.000 2.497 241 Y HA 0.001 4.551 4.550 0.000 0.000 0.334 241 Y C 2.194 177.960 175.900 -0.224 0.000 1.199 241 Y CA 0.081 58.044 58.100 -0.229 0.000 1.425 241 Y CB 0.824 39.027 38.460 -0.428 0.000 1.291 241 Y HN 0.077 nan 8.280 nan 0.000 0.562 242 T N -2.249 112.279 114.554 -0.042 0.000 3.040 242 T HA 0.202 4.553 4.350 0.000 0.000 0.266 242 T C -0.207 174.517 174.700 0.041 0.000 1.005 242 T CA -0.284 61.844 62.100 0.047 0.000 0.906 242 T CB -0.295 68.601 68.868 0.046 0.000 1.082 242 T HN 0.557 nan 8.240 nan 0.000 0.531 243 c N 1.263 119.729 118.600 -0.223 0.000 2.686 243 c HA 0.812 5.382 4.570 0.000 0.000 0.318 243 c C -2.053 171.684 174.090 -0.589 0.000 1.160 243 c CA -1.235 55.005 56.329 -0.148 0.000 1.396 243 c CB 0.096 42.608 42.510 0.003 0.000 1.924 243 c HN 0.471 nan 8.230 nan 0.000 0.471 244 F N 4.775 124.706 119.950 -0.033 0.000 2.507 244 F HA 0.566 5.093 4.527 0.000 0.000 0.328 244 F C 0.093 175.642 175.800 -0.418 0.000 1.136 244 F CA -0.732 57.081 58.000 -0.312 0.000 0.930 244 F CB 1.867 40.604 39.000 -0.439 0.000 1.166 244 F HN 0.307 nan 8.300 nan 0.000 0.436 245 V N 4.411 124.143 119.914 -0.302 0.000 2.370 245 V HA 0.350 4.470 4.120 0.000 0.000 0.279 245 V C -0.608 175.289 176.094 -0.329 0.000 1.029 245 V CA -0.751 61.433 62.300 -0.194 0.000 0.870 245 V CB 1.061 32.866 31.823 -0.030 0.000 0.984 245 V HN 0.474 nan 8.190 nan 0.000 0.451 246 F N 3.351 123.393 119.950 0.154 0.000 2.388 246 F HA 0.587 5.114 4.527 0.000 0.000 0.358 246 F C 0.522 176.376 175.800 0.090 0.000 1.122 246 F CA -0.138 57.952 58.000 0.149 0.000 1.056 246 F CB 1.813 40.938 39.000 0.208 0.000 1.155 246 F HN 0.425 nan 8.300 nan 0.000 0.461 247 S N 2.693 118.537 115.700 0.241 0.000 2.557 247 S HA 0.385 4.855 4.470 0.000 0.000 0.291 247 S C -0.844 173.858 174.600 0.170 0.000 1.116 247 S CA -0.959 57.380 58.200 0.231 0.000 0.992 247 S CB 0.764 64.205 63.200 0.403 0.000 1.028 247 S HN 0.484 nan 8.310 nan 0.000 0.484 248 D N 2.463 122.976 120.400 0.188 0.000 2.368 248 D HA 0.031 4.671 4.640 0.000 0.000 0.240 248 D C 1.305 177.683 176.300 0.129 0.000 1.169 248 D CA -0.108 53.992 54.000 0.166 0.000 0.906 248 D CB 1.236 42.158 40.800 0.202 0.000 1.187 248 D HN 0.319 nan 8.370 nan 0.000 0.435 249 V N 1.115 121.074 119.914 0.075 0.000 2.970 249 V HA -0.168 3.952 4.120 0.000 0.000 0.260 249 V C 0.662 176.860 176.094 0.172 0.000 1.100 249 V CA 1.529 63.838 62.300 0.015 0.000 1.122 249 V CB -0.317 31.571 31.823 0.108 0.000 0.721 249 V HN 0.501 nan 8.190 nan 0.000 0.483 250 D N -0.846 119.619 120.400 0.108 0.000 2.463 250 D HA 0.174 4.815 4.640 0.000 0.000 0.224 250 D C 0.025 176.295 176.300 -0.050 0.000 1.174 250 D CA -0.061 53.866 54.000 -0.122 0.000 0.829 250 D CB -0.263 40.266 40.800 -0.452 0.000 0.993 250 D HN 0.392 nan 8.370 nan 0.000 0.497 251 L N 0.850 122.202 121.223 0.215 0.000 2.333 251 L HA 0.467 4.807 4.340 0.000 0.000 0.280 251 L C -0.774 176.236 176.870 0.235 0.000 1.004 251 L CA -0.946 54.026 54.840 0.220 0.000 0.820 251 L CB 1.927 44.143 42.059 0.262 0.000 1.247 251 L HN -0.064 nan 8.230 nan 0.000 0.416 252 I N 4.859 125.516 120.570 0.144 0.000 2.436 252 I HA 0.401 4.571 4.170 0.000 0.000 0.289 252 I C -2.260 173.857 176.117 0.001 0.000 1.010 252 I CA -2.451 58.868 61.300 0.031 0.000 1.098 252 I CB 1.842 39.853 38.000 0.018 0.000 1.266 252 I HN 0.290 nan 8.210 nan 0.000 0.434 253 P HA 0.296 nan 4.420 nan 0.000 0.275 253 P C 0.040 177.294 177.300 -0.077 0.000 1.227 253 P CA -0.342 62.763 63.100 0.008 0.000 0.781 253 P CB 1.312 33.050 31.700 0.063 0.000 0.906 254 M N 0.512 120.087 119.600 -0.043 0.000 2.441 254 M HA 0.116 4.596 4.480 0.000 0.000 0.244 254 M C 0.712 176.967 176.300 -0.076 0.000 1.122 254 M CA 0.476 55.728 55.300 -0.080 0.000 1.041 254 M CB 0.060 32.634 32.600 -0.044 0.000 1.438 254 M HN 0.334 nan 8.290 nan 0.000 0.484 255 N N 1.023 119.694 118.700 -0.048 0.000 2.430 255 N HA 0.055 4.795 4.740 0.000 0.000 0.290 255 N C -0.744 174.762 175.510 -0.006 0.000 1.063 255 N CA -0.083 52.933 53.050 -0.057 0.000 0.883 255 N CB 1.425 39.874 38.487 -0.063 0.000 1.465 255 N HN 0.060 nan 8.380 nan 0.000 0.493 256 D N 1.689 122.088 120.400 -0.001 0.000 2.378 256 D HA -0.104 4.536 4.640 0.000 0.000 0.227 256 D C 0.642 177.049 176.300 0.179 0.000 1.012 256 D CA 0.961 54.988 54.000 0.045 0.000 0.905 256 D CB -0.419 40.387 40.800 0.009 0.000 0.895 256 D HN 0.643 nan 8.370 nan 0.000 0.532 257 H N -0.818 118.259 119.070 0.012 0.000 2.551 257 H HA 0.042 4.598 4.556 0.000 0.000 0.266 257 H C 0.266 175.634 175.328 0.067 0.000 0.977 257 H CA -0.158 55.912 56.048 0.036 0.000 1.163 257 H CB 0.234 30.014 29.762 0.030 0.000 1.381 257 H HN 0.003 nan 8.280 nan 0.000 0.581 258 N N 1.754 120.570 118.700 0.193 0.000 2.482 258 N HA 0.084 4.825 4.740 0.000 0.000 0.242 258 N C -0.721 174.935 175.510 0.245 0.000 1.100 258 N CA -0.176 52.980 53.050 0.176 0.000 0.946 258 N CB 0.301 38.885 38.487 0.162 0.000 1.227 258 N HN 0.167 nan 8.380 nan 0.000 0.508 259 A N 3.850 126.808 122.820 0.229 0.000 2.522 259 A HA 0.053 4.373 4.320 0.000 0.000 0.256 259 A C -0.419 177.324 177.584 0.266 0.000 1.086 259 A CA 0.089 52.269 52.037 0.239 0.000 0.763 259 A CB -0.290 18.855 19.000 0.242 0.000 1.024 259 A HN 0.659 nan 8.150 nan 0.000 0.502 260 Y N 2.911 123.209 120.300 -0.003 0.000 2.826 260 Y HA 0.350 4.900 4.550 0.000 0.000 0.371 260 Y C 0.820 176.705 175.900 -0.025 0.000 1.252 260 Y CA -0.139 57.957 58.100 -0.008 0.000 1.813 260 Y CB -0.383 38.038 38.460 -0.066 0.000 1.913 260 Y HN 0.873 nan 8.280 nan 0.000 0.447 261 R N -2.103 118.427 120.500 0.050 0.000 2.844 261 R HA 0.697 5.037 4.340 0.000 0.000 0.264 261 R C -1.501 174.827 176.300 0.046 0.000 1.077 261 R CA -0.799 55.270 56.100 -0.051 0.000 0.953 261 R CB -0.038 30.037 30.300 -0.374 0.000 1.272 261 R HN 0.041 nan 8.270 nan 0.000 0.447 262 c N 0.307 118.910 118.600 0.004 0.000 2.382 262 c HA 0.765 5.335 4.570 0.000 0.000 0.363 262 c C -0.462 173.605 174.090 -0.038 0.000 1.213 262 c CA -0.124 56.292 56.329 0.146 0.000 2.363 262 c CB -0.304 42.307 42.510 0.169 0.000 2.397 262 c HN 0.525 nan 8.230 nan 0.000 0.573 263 F N -0.034 119.978 119.950 0.103 0.000 2.679 263 F HA 0.378 4.905 4.527 0.000 0.000 0.341 263 F C 1.549 177.408 175.800 0.099 0.000 1.095 263 F CA -0.579 57.479 58.000 0.096 0.000 1.004 263 F CB 0.839 39.887 39.000 0.081 0.000 1.388 263 F HN 0.576 nan 8.300 nan 0.000 0.505 264 S N -0.805 115.061 115.700 0.276 0.000 2.469 264 S HA -0.022 4.448 4.470 0.000 0.000 0.238 264 S C 0.354 175.052 174.600 0.162 0.000 0.998 264 S CA 0.842 59.147 58.200 0.175 0.000 0.957 264 S CB -0.250 63.032 63.200 0.137 0.000 0.764 264 S HN 0.531 nan 8.310 nan 0.000 0.514 265 Q N 1.104 121.020 119.800 0.193 0.000 2.433 265 Q HA 0.528 4.869 4.340 0.000 0.000 0.279 265 Q C -3.015 173.088 176.000 0.172 0.000 1.105 265 Q CA -2.573 53.309 55.803 0.132 0.000 0.815 265 Q CB 1.664 30.450 28.738 0.080 0.000 1.403 265 Q HN 0.116 nan 8.270 nan 0.000 0.435 266 P HA 0.039 nan 4.420 nan 0.000 0.265 266 P C -0.395 177.056 177.300 0.252 0.000 1.193 266 P CA 0.012 63.240 63.100 0.213 0.000 0.765 266 P CB 0.556 32.318 31.700 0.103 0.000 0.823 267 R N 2.626 123.315 120.500 0.316 0.000 2.255 267 R HA 0.310 4.650 4.340 0.000 0.000 0.326 267 R C -0.630 175.816 176.300 0.245 0.000 0.986 267 R CA -0.658 55.555 56.100 0.190 0.000 0.847 267 R CB -0.130 30.237 30.300 0.112 0.000 1.111 267 R HN 0.475 nan 8.270 nan 0.000 0.452 268 H N 4.519 123.644 119.070 0.092 0.000 2.552 268 H HA 0.301 4.857 4.556 0.000 0.000 0.311 268 H C 0.410 175.664 175.328 -0.124 0.000 1.071 268 H CA -0.388 55.614 56.048 -0.077 0.000 1.307 268 H CB 0.638 30.440 29.762 0.067 0.000 1.416 268 H HN 0.757 nan 8.280 nan 0.000 0.464 269 I N 2.140 122.481 120.570 -0.382 0.000 2.729 269 I HA -0.055 4.115 4.170 0.000 0.000 0.256 269 I C 0.864 176.769 176.117 -0.353 0.000 1.115 269 I CA 0.486 61.578 61.300 -0.346 0.000 1.446 269 I CB 0.039 37.806 38.000 -0.387 0.000 1.176 269 I HN 0.545 nan 8.210 nan 0.000 0.446 270 S N 1.883 117.334 115.700 -0.416 0.000 4.120 270 S HA 0.151 4.621 4.470 0.000 0.000 0.196 270 S C 1.100 175.543 174.600 -0.261 0.000 1.447 270 S CA -0.426 57.654 58.200 -0.200 0.000 0.939 270 S CB -0.249 62.938 63.200 -0.022 0.000 1.496 270 S HN 0.286 nan 8.310 nan 0.000 0.460 271 V N -1.365 118.396 119.914 -0.255 0.000 2.951 271 V HA 0.471 4.591 4.120 0.000 0.000 0.255 271 V C 0.991 177.118 176.094 0.054 0.000 1.088 271 V CA 0.756 62.988 62.300 -0.113 0.000 1.109 271 V CB -0.771 31.001 31.823 -0.084 0.000 0.724 271 V HN 0.843 nan 8.190 nan 0.000 0.471 272 A N 0.875 123.736 122.820 0.067 0.000 3.159 272 A HA 0.744 5.065 4.320 0.000 0.000 0.330 272 A C -0.150 177.491 177.584 0.095 0.000 1.032 272 A CA -0.499 51.609 52.037 0.119 0.000 0.841 272 A CB -0.016 19.079 19.000 0.157 0.000 1.093 272 A HN 0.425 nan 8.150 nan 0.000 0.478 273 M N 1.354 120.987 119.600 0.055 0.000 2.233 273 M HA 0.144 4.624 4.480 0.000 0.000 0.350 273 M C 1.094 177.145 176.300 -0.416 0.000 1.176 273 M CA -0.409 54.840 55.300 -0.086 0.000 1.150 273 M CB 0.847 33.429 32.600 -0.030 0.000 1.530 273 M HN 0.709 nan 8.290 nan 0.000 0.459 274 D N 2.457 122.479 120.400 -0.630 0.000 2.149 274 D HA -0.241 4.399 4.640 0.000 0.000 0.198 274 D C 1.309 177.188 176.300 -0.701 0.000 0.990 274 D CA 1.703 54.994 54.000 -1.182 0.000 0.839 274 D CB -0.459 39.925 40.800 -0.693 0.000 0.948 274 D HN 0.713 nan 8.370 nan 0.000 0.460 275 K N -0.264 119.810 120.400 -0.543 0.000 2.442 275 K HA -0.050 4.270 4.320 0.000 0.000 0.198 275 K C 0.768 177.030 176.600 -0.564 0.000 1.042 275 K CA 0.678 56.620 56.287 -0.574 0.000 0.958 275 K CB -0.510 31.537 32.500 -0.755 0.000 0.766 275 K HN 0.241 nan 8.250 nan 0.000 0.474 276 F N 0.862 120.649 119.950 -0.271 0.000 2.708 276 F HA 0.321 4.848 4.527 0.000 0.000 0.300 276 F C 0.795 176.490 175.800 -0.175 0.000 1.118 276 F CA -0.389 57.486 58.000 -0.209 0.000 1.307 276 F CB 1.327 40.191 39.000 -0.226 0.000 0.986 276 F HN 0.237 nan 8.300 nan 0.000 0.522 277 G N 0.200 108.938 108.800 -0.103 0.000 2.221 277 G HA2 -0.360 3.600 3.960 0.000 0.000 0.265 277 G HA3 -0.360 3.600 3.960 0.000 0.000 0.265 277 G C 0.253 175.227 174.900 0.122 0.000 1.041 277 G CA -0.027 45.066 45.100 -0.012 0.000 0.807 277 G HN 0.473 nan 8.290 nan 0.000 0.502 278 F N -1.576 118.404 119.950 0.051 0.000 3.074 278 F HA -0.186 4.341 4.527 0.000 0.000 0.287 278 F C 1.077 176.904 175.800 0.045 0.000 0.932 278 F CA 1.757 59.781 58.000 0.041 0.000 0.995 278 F CB -1.989 37.020 39.000 0.015 0.000 0.966 278 F HN 1.404 nan 8.300 nan 0.000 0.721 279 S N -1.873 113.912 115.700 0.143 0.000 2.636 279 S HA 0.778 5.248 4.470 0.000 0.000 0.268 279 S C -0.630 173.998 174.600 0.046 0.000 1.159 279 S CA -1.494 56.765 58.200 0.098 0.000 0.815 279 S CB 1.489 64.737 63.200 0.080 0.000 1.130 279 S HN 0.252 nan 8.310 nan 0.000 0.471 280 L N 2.197 123.422 121.223 0.002 0.000 2.416 280 L HA 0.329 4.670 4.340 0.000 0.000 0.272 280 L C -0.964 175.746 176.870 -0.267 0.000 1.161 280 L CA -1.703 53.075 54.840 -0.102 0.000 0.845 280 L CB 0.620 42.654 42.059 -0.041 0.000 1.119 280 L HN 0.666 nan 8.230 nan 0.000 0.464 281 P HA -0.114 nan 4.420 nan 0.000 0.221 281 P C -0.751 176.452 177.300 -0.162 0.000 1.150 281 P CA 1.310 64.055 63.100 -0.591 0.000 0.800 281 P CB 0.118 31.029 31.700 -1.315 0.000 0.787 282 Y N -4.717 115.412 120.300 -0.284 0.000 2.592 282 Y HA 0.393 4.943 4.550 0.000 0.000 0.334 282 Y C 1.033 176.865 175.900 -0.114 0.000 1.136 282 Y CA -1.289 56.711 58.100 -0.166 0.000 1.042 282 Y CB 0.258 38.619 38.460 -0.165 0.000 1.325 282 Y HN -0.282 nan 8.280 nan 0.000 0.457 283 V N -1.043 118.877 119.914 0.010 0.000 2.720 283 V HA -0.198 3.922 4.120 0.000 0.000 0.256 283 V C 0.891 176.889 176.094 -0.159 0.000 1.082 283 V CA 2.045 64.312 62.300 -0.055 0.000 1.101 283 V CB -0.636 31.181 31.823 -0.010 0.000 0.693 283 V HN 0.933 nan 8.190 nan 0.000 0.479 284 Q N -0.937 118.720 119.800 -0.239 0.000 2.280 284 Q HA 0.221 4.561 4.340 0.000 0.000 0.201 284 Q C 0.077 175.613 176.000 -0.772 0.000 0.890 284 Q CA -0.458 54.908 55.803 -0.729 0.000 0.947 284 Q CB 0.247 28.386 28.738 -1.000 0.000 1.081 284 Q HN 0.767 nan 8.270 nan 0.000 0.502 285 Y N 0.243 119.976 120.300 -0.946 0.000 2.632 285 Y HA -0.072 4.479 4.550 0.000 0.000 0.329 285 Y C -0.125 175.362 175.900 -0.689 0.000 1.174 285 Y CA 0.052 57.502 58.100 -1.084 0.000 1.469 285 Y CB 0.209 37.867 38.460 -1.337 0.000 1.242 285 Y HN 0.065 nan 8.280 nan 0.000 0.540 286 F N 5.282 124.465 119.950 -1.278 0.000 2.815 286 F HA 0.494 5.021 4.527 0.000 0.000 0.323 286 F C 0.541 175.746 175.800 -0.991 0.000 1.151 286 F CA -0.438 56.838 58.000 -1.206 0.000 1.191 286 F CB -0.066 38.618 39.000 -0.527 0.000 1.069 286 F HN 0.599 nan 8.300 nan 0.000 0.514 287 G N -0.449 107.437 108.800 -1.524 0.000 2.535 287 G HA2 0.483 4.443 3.960 0.000 0.000 0.303 287 G HA3 0.483 4.443 3.960 0.000 0.000 0.303 287 G C 0.692 175.413 174.900 -0.297 0.000 1.237 287 G CA 0.078 44.720 45.100 -0.763 0.000 0.986 287 G HN 0.839 nan 8.290 nan 0.000 0.494 288 G N -1.846 106.939 108.800 -0.025 0.000 4.315 288 G HA2 -0.143 3.817 3.960 0.000 0.000 0.280 288 G HA3 -0.143 3.817 3.960 0.000 0.000 0.280 288 G C -0.096 174.836 174.900 0.052 0.000 1.649 288 G CA 0.533 45.703 45.100 0.115 0.000 1.108 288 G HN 1.698 nan 8.290 nan 0.000 0.667 289 V N 1.710 121.611 119.914 -0.021 0.000 2.577 289 V HA 0.765 4.885 4.120 0.000 0.000 0.303 289 V C 0.123 176.109 176.094 -0.179 0.000 1.042 289 V CA 0.290 62.557 62.300 -0.055 0.000 0.872 289 V CB 1.515 33.305 31.823 -0.055 0.000 0.998 289 V HN 1.754 nan 8.190 nan 0.000 0.423 290 S N 2.952 118.581 115.700 -0.119 0.000 2.638 290 S HA 0.977 5.447 4.470 0.000 0.000 0.274 290 S C -0.828 173.836 174.600 0.107 0.000 1.157 290 S CA -0.364 57.761 58.200 -0.126 0.000 0.826 290 S CB 2.362 65.264 63.200 -0.497 0.000 1.139 290 S HN 1.660 nan 8.310 nan 0.000 0.474 291 A N 0.890 123.825 122.820 0.192 0.000 2.359 291 A HA 0.794 5.114 4.320 0.000 0.000 0.303 291 A C -1.677 176.149 177.584 0.403 0.000 1.066 291 A CA -0.550 51.642 52.037 0.257 0.000 0.730 291 A CB 0.851 19.947 19.000 0.159 0.000 1.211 291 A HN 0.695 nan 8.150 nan 0.000 0.439 292 L N 1.761 123.279 121.223 0.492 0.000 2.386 292 L HA 0.591 4.931 4.340 0.000 0.000 0.271 292 L C 0.881 178.032 176.870 0.469 0.000 0.993 292 L CA -0.088 55.057 54.840 0.508 0.000 0.819 292 L CB 2.057 44.507 42.059 0.652 0.000 1.294 292 L HN 0.845 nan 8.230 nan 0.000 0.414 293 S N 1.368 117.295 115.700 0.379 0.000 2.608 293 S HA 0.209 4.680 4.470 0.000 0.000 0.261 293 S C 1.135 176.017 174.600 0.470 0.000 1.314 293 S CA -0.270 58.143 58.200 0.356 0.000 0.992 293 S CB 0.746 64.097 63.200 0.253 0.000 0.935 293 S HN 0.691 nan 8.310 nan 0.000 0.564 294 K N 0.030 120.736 120.400 0.511 0.000 2.032 294 K HA -0.221 4.099 4.320 0.000 0.000 0.209 294 K C 2.265 179.100 176.600 0.391 0.000 1.048 294 K CA 1.749 58.389 56.287 0.589 0.000 0.927 294 K CB -0.338 32.470 32.500 0.513 0.000 0.712 294 K HN 0.645 nan 8.250 nan 0.000 0.441 295 Q N 0.977 120.942 119.800 0.276 0.000 2.119 295 Q HA -0.152 4.188 4.340 0.000 0.000 0.201 295 Q C 1.855 177.952 176.000 0.162 0.000 0.972 295 Q CA 1.689 57.606 55.803 0.189 0.000 0.847 295 Q CB -0.002 28.820 28.738 0.140 0.000 0.903 295 Q HN 0.394 nan 8.270 nan 0.000 0.433 296 Q N -1.320 118.597 119.800 0.195 0.000 2.084 296 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 296 Q C 1.761 177.838 176.000 0.128 0.000 0.978 296 Q CA 1.533 57.430 55.803 0.156 0.000 0.844 296 Q CB -0.246 28.613 28.738 0.203 0.000 0.898 296 Q HN 0.421 nan 8.270 nan 0.000 0.426 297 F N 0.772 120.724 119.950 0.004 0.000 2.102 297 F HA -0.177 4.351 4.527 0.000 0.000 0.298 297 F C 1.708 177.330 175.800 -0.296 0.000 1.105 297 F CA 1.196 59.065 58.000 -0.218 0.000 1.239 297 F CB -0.009 38.733 39.000 -0.430 0.000 0.991 297 F HN -0.024 nan 8.300 nan 0.000 0.474 298 L N -0.641 120.591 121.223 0.015 0.000 2.083 298 L HA -0.235 4.105 4.340 0.000 0.000 0.209 298 L C 2.304 179.113 176.870 -0.101 0.000 1.083 298 L CA 1.716 56.527 54.840 -0.048 0.000 0.752 298 L CB -1.192 40.927 42.059 0.099 0.000 0.899 298 L HN 0.121 nan 8.230 nan 0.000 0.433 299 T N 0.741 115.263 114.554 -0.055 0.000 2.803 299 T HA -0.147 4.203 4.350 0.000 0.000 0.269 299 T C 1.569 176.206 174.700 -0.104 0.000 1.052 299 T CA 1.532 63.599 62.100 -0.055 0.000 1.136 299 T CB -0.258 68.598 68.868 -0.020 0.000 0.864 299 T HN 0.489 nan 8.240 nan 0.000 0.467 300 I N -0.969 119.494 120.570 -0.179 0.000 3.861 300 I HA 0.385 4.555 4.170 0.000 0.000 0.329 300 I C 0.533 176.489 176.117 -0.267 0.000 1.321 300 I CA -0.216 60.966 61.300 -0.195 0.000 1.126 300 I CB -0.461 37.420 38.000 -0.199 0.000 1.018 300 I HN 0.018 nan 8.210 nan 0.000 0.407 301 N N 2.281 120.799 118.700 -0.304 0.000 2.754 301 N HA -0.152 4.588 4.740 0.000 0.000 0.248 301 N C 0.579 175.777 175.510 -0.519 0.000 1.093 301 N CA 0.983 53.849 53.050 -0.306 0.000 0.699 301 N CB -1.256 37.128 38.487 -0.170 0.000 1.016 301 N HN 1.015 nan 8.380 nan 0.000 0.552 302 G N -1.508 106.662 108.800 -1.050 0.000 2.601 302 G HA2 -0.271 3.689 3.960 0.000 0.000 0.261 302 G HA3 -0.271 3.689 3.960 0.000 0.000 0.261 302 G C -0.141 174.221 174.900 -0.896 0.000 1.289 302 G CA 0.163 44.131 45.100 -1.886 0.000 0.920 302 G HN 0.408 nan 8.290 nan 0.000 0.571 303 F N 2.467 122.051 119.950 -0.610 0.000 2.408 303 F HA 0.596 5.123 4.527 0.000 0.000 0.325 303 F C -1.140 174.518 175.800 -0.237 0.000 1.082 303 F CA -2.316 55.464 58.000 -0.368 0.000 1.032 303 F CB 0.652 39.465 39.000 -0.310 0.000 1.259 303 F HN 0.346 nan 8.300 nan 0.000 0.503 304 P HA 0.084 nan 4.420 nan 0.000 0.272 304 P C -0.371 176.937 177.300 0.014 0.000 1.223 304 P CA -0.028 63.099 63.100 0.045 0.000 0.784 304 P CB 1.090 32.877 31.700 0.145 0.000 0.923 305 N N 1.403 120.100 118.700 -0.005 0.000 2.250 305 N HA -0.024 4.716 4.740 0.000 0.000 0.190 305 N C 0.530 175.898 175.510 -0.238 0.000 1.116 305 N CA 0.383 53.370 53.050 -0.105 0.000 0.881 305 N CB -0.160 38.306 38.487 -0.034 0.000 1.006 305 N HN 0.518 nan 8.380 nan 0.000 0.491 306 N N -0.333 118.300 118.700 -0.111 0.000 2.320 306 N HA -0.007 4.733 4.740 0.000 0.000 0.237 306 N C -0.946 174.387 175.510 -0.295 0.000 1.129 306 N CA -0.296 52.657 53.050 -0.161 0.000 0.854 306 N CB -0.746 37.752 38.487 0.019 0.000 1.083 306 N HN 0.032 nan 8.380 nan 0.000 0.504 307 Y N 0.628 120.683 120.300 -0.408 0.000 2.518 307 Y HA 0.344 4.894 4.550 0.000 0.000 0.344 307 Y C -0.557 175.135 175.900 -0.347 0.000 0.982 307 Y CA -0.957 56.989 58.100 -0.257 0.000 1.234 307 Y CB 0.141 38.472 38.460 -0.214 0.000 1.114 307 Y HN 0.056 nan 8.280 nan 0.000 0.515 308 W N 2.639 123.980 121.300 0.068 0.000 2.433 308 W HA 0.601 5.261 4.660 0.000 0.000 0.315 308 W C 0.511 177.100 176.519 0.117 0.000 1.087 308 W CA -0.216 57.176 57.345 0.080 0.000 1.205 308 W CB 1.428 30.915 29.460 0.046 0.000 1.288 308 W HN 0.846 nan 8.180 nan 0.000 0.504 309 G N 1.886 110.917 108.800 0.385 0.000 2.757 309 G HA2 -0.268 3.692 3.960 0.000 0.000 0.638 309 G HA3 -0.268 3.692 3.960 0.000 0.000 0.638 309 G C -1.342 173.761 174.900 0.338 0.000 1.344 309 G CA -1.128 44.183 45.100 0.353 0.000 0.855 309 G HN 0.724 nan 8.290 nan 0.000 0.537 310 W N 1.180 122.577 121.300 0.163 0.000 2.216 310 W HA 0.522 5.183 4.660 0.000 0.000 0.326 310 W C 0.824 177.400 176.519 0.094 0.000 1.319 310 W CA 1.984 59.408 57.345 0.132 0.000 1.213 310 W CB 0.589 30.114 29.460 0.108 0.000 1.171 310 W HN 2.346 nan 8.180 nan 0.000 0.557 311 G N 3.137 111.443 108.800 -0.822 0.000 2.712 311 G HA2 0.389 4.350 3.960 0.000 0.000 0.686 311 G HA3 0.389 4.350 3.960 0.000 0.000 0.686 311 G C 0.511 175.183 174.900 -0.380 0.000 1.181 311 G CA -0.016 44.547 45.100 -0.894 0.000 0.762 311 G HN 2.039 nan 8.290 nan 0.000 0.641 312 G N 0.712 109.282 108.800 -0.384 0.000 2.377 312 G HA2 -0.242 3.719 3.960 0.000 0.000 0.250 312 G HA3 -0.242 3.719 3.960 0.000 0.000 0.250 312 G C 1.458 176.093 174.900 -0.441 0.000 1.039 312 G CA 1.595 46.563 45.100 -0.219 0.000 0.625 312 G HN 2.267 nan 8.290 nan 0.000 0.526 313 E N 2.027 121.835 120.200 -0.655 0.000 2.153 313 E HA -0.161 4.190 4.350 0.000 0.000 0.194 313 E C 1.785 177.984 176.600 -0.669 0.000 0.988 313 E CA 2.057 57.823 56.400 -1.057 0.000 0.811 313 E CB -0.622 28.636 29.700 -0.737 0.000 0.746 313 E HN 0.599 nan 8.360 nan 0.000 0.466 314 D N 1.126 121.250 120.400 -0.459 0.000 2.183 314 D HA -0.166 4.474 4.640 0.000 0.000 0.203 314 D C 1.273 177.443 176.300 -0.216 0.000 0.969 314 D CA 0.890 54.683 54.000 -0.346 0.000 0.842 314 D CB -0.492 40.120 40.800 -0.314 0.000 0.957 314 D HN 0.122 nan 8.370 nan 0.000 0.484 315 D N 0.834 121.120 120.400 -0.189 0.000 2.149 315 D HA -0.147 4.494 4.640 0.000 0.000 0.201 315 D C 1.683 177.940 176.300 -0.073 0.000 0.972 315 D CA 0.795 54.752 54.000 -0.071 0.000 0.835 315 D CB -0.241 40.541 40.800 -0.030 0.000 0.966 315 D HN 0.332 nan 8.370 nan 0.000 0.476 316 D N 0.833 121.106 120.400 -0.211 0.000 2.117 316 D HA -0.126 4.515 4.640 0.000 0.000 0.197 316 D C 2.263 178.452 176.300 -0.185 0.000 0.987 316 D CA 0.565 54.458 54.000 -0.178 0.000 0.829 316 D CB 0.076 40.653 40.800 -0.372 0.000 0.961 316 D HN 0.189 nan 8.370 nan 0.000 0.460 317 I N 0.196 120.602 120.570 -0.273 0.000 2.226 317 I HA -0.228 3.942 4.170 0.000 0.000 0.245 317 I C 2.402 178.351 176.117 -0.279 0.000 1.100 317 I CA 0.642 61.779 61.300 -0.272 0.000 1.374 317 I CB -0.398 37.342 38.000 -0.433 0.000 1.057 317 I HN 0.008 nan 8.210 nan 0.000 0.413 318 F N 2.378 122.088 119.950 -0.401 0.000 2.095 318 F HA -0.285 4.242 4.527 0.000 0.000 0.298 318 F C 2.306 177.829 175.800 -0.462 0.000 1.104 318 F CA 1.852 59.532 58.000 -0.534 0.000 1.232 318 F CB -0.435 38.329 39.000 -0.393 0.000 0.987 318 F HN 0.070 nan 8.300 nan 0.000 0.475 319 N N 0.830 119.359 118.700 -0.286 0.000 2.069 319 N HA -0.188 4.552 4.740 0.000 0.000 0.191 319 N C 1.914 177.016 175.510 -0.680 0.000 1.031 319 N CA 1.782 54.480 53.050 -0.587 0.000 0.852 319 N CB -0.551 37.770 38.487 -0.277 0.000 1.018 319 N HN 0.386 nan 8.380 nan 0.000 0.423 320 R N 0.490 120.813 120.500 -0.294 0.000 2.091 320 R HA -0.037 4.303 4.340 0.000 0.000 0.238 320 R C 2.315 178.477 176.300 -0.231 0.000 1.136 320 R CA 0.916 56.938 56.100 -0.129 0.000 0.959 320 R CB -0.552 29.689 30.300 -0.099 0.000 0.856 320 R HN 0.238 nan 8.270 nan 0.000 0.437 321 L N 0.164 121.155 121.223 -0.386 0.000 2.017 321 L HA -0.182 4.158 4.340 0.000 0.000 0.208 321 L C 2.440 179.060 176.870 -0.416 0.000 1.073 321 L CA 1.083 55.689 54.840 -0.390 0.000 0.745 321 L CB -0.485 41.258 42.059 -0.526 0.000 0.894 321 L HN 0.033 nan 8.230 nan 0.000 0.432 322 V N -0.702 118.820 119.914 -0.654 0.000 2.427 322 V HA -0.275 3.845 4.120 0.000 0.000 0.248 322 V C 2.176 178.095 176.094 -0.292 0.000 1.051 322 V CA 1.778 63.735 62.300 -0.571 0.000 1.048 322 V CB -0.622 30.706 31.823 -0.825 0.000 0.666 322 V HN 0.302 nan 8.190 nan 0.000 0.456 323 F N -0.518 119.306 119.950 -0.210 0.000 2.333 323 F HA -0.065 4.462 4.527 0.000 0.000 0.300 323 F C 2.147 177.878 175.800 -0.116 0.000 1.083 323 F CA 0.472 58.391 58.000 -0.135 0.000 1.395 323 F CB 0.039 38.971 39.000 -0.113 0.000 1.056 323 F HN 0.024 nan 8.300 nan 0.000 0.529 324 R N 0.455 120.971 120.500 0.027 0.000 2.515 324 R HA 0.199 4.539 4.340 0.000 0.000 0.294 324 R C 1.199 177.478 176.300 -0.035 0.000 1.021 324 R CA 0.507 56.602 56.100 -0.009 0.000 1.081 324 R CB -0.240 30.039 30.300 -0.035 0.000 1.263 324 R HN 0.321 nan 8.270 nan 0.000 0.557 325 G N 1.079 109.852 108.800 -0.045 0.000 2.148 325 G HA2 -0.309 3.651 3.960 0.000 0.000 0.254 325 G HA3 -0.309 3.651 3.960 0.000 0.000 0.254 325 G C 0.248 175.105 174.900 -0.073 0.000 0.981 325 G CA 0.436 45.506 45.100 -0.050 0.000 0.670 325 G HN 0.261 nan 8.290 nan 0.000 0.528 326 M N 0.265 119.794 119.600 -0.119 0.000 2.494 326 M HA 0.642 5.122 4.480 0.000 0.000 0.300 326 M C 0.439 176.639 176.300 -0.167 0.000 1.189 326 M CA -0.357 54.872 55.300 -0.118 0.000 0.982 326 M CB 1.808 34.338 32.600 -0.117 0.000 1.534 326 M HN 0.073 nan 8.290 nan 0.000 0.488 327 S N 0.796 116.426 115.700 -0.116 0.000 2.599 327 S HA 0.628 5.098 4.470 0.000 0.000 0.294 327 S C -0.803 173.747 174.600 -0.085 0.000 1.094 327 S CA -0.788 57.346 58.200 -0.110 0.000 0.931 327 S CB 1.413 64.587 63.200 -0.044 0.000 1.093 327 S HN 0.387 nan 8.310 nan 0.000 0.488 328 I N 2.337 122.876 120.570 -0.051 0.000 2.371 328 I HA 0.318 4.488 4.170 0.000 0.000 0.290 328 I C 0.665 176.814 176.117 0.054 0.000 1.028 328 I CA -0.119 61.194 61.300 0.021 0.000 1.345 328 I CB 0.885 38.946 38.000 0.101 0.000 1.407 328 I HN 0.497 nan 8.210 nan 0.000 0.501 329 S N 7.865 123.595 115.700 0.049 0.000 2.508 329 S HA 0.670 5.140 4.470 0.000 0.000 0.284 329 S C -0.262 174.301 174.600 -0.061 0.000 1.192 329 S CA -0.560 57.619 58.200 -0.034 0.000 1.070 329 S CB 0.954 64.090 63.200 -0.107 0.000 1.004 329 S HN 0.630 nan 8.310 nan 0.000 0.493 330 R N 2.805 123.252 120.500 -0.089 0.000 2.698 330 R HA 0.515 4.855 4.340 0.000 0.000 0.275 330 R C -2.614 173.619 176.300 -0.112 0.000 1.001 330 R CA -1.696 54.353 56.100 -0.084 0.000 0.896 330 R CB 1.767 32.079 30.300 0.021 0.000 1.218 330 R HN 0.529 nan 8.270 nan 0.000 0.462 331 P HA 0.084 nan 4.420 nan 0.000 0.277 331 P C -1.058 176.231 177.300 -0.019 0.000 1.271 331 P CA -0.552 62.512 63.100 -0.060 0.000 0.795 331 P CB 0.428 32.106 31.700 -0.037 0.000 1.101 332 N N -1.217 117.487 118.700 0.007 0.000 2.381 332 N HA 0.180 4.921 4.740 0.000 0.000 0.254 332 N C 1.143 176.665 175.510 0.020 0.000 1.264 332 N CA -0.079 52.981 53.050 0.016 0.000 0.942 332 N CB -0.436 38.064 38.487 0.022 0.000 1.190 332 N HN 0.375 nan 8.380 nan 0.000 0.495 333 A N 0.015 122.852 122.820 0.028 0.000 1.978 333 A HA -0.103 4.218 4.320 0.000 0.000 0.220 333 A C 1.933 179.542 177.584 0.042 0.000 1.170 333 A CA 1.610 53.672 52.037 0.042 0.000 0.636 333 A CB -0.962 18.068 19.000 0.050 0.000 0.810 333 A HN 0.484 nan 8.150 nan 0.000 0.448 334 V N -0.950 118.976 119.914 0.020 0.000 2.346 334 V HA -0.155 3.965 4.120 0.000 0.000 0.244 334 V C 2.504 178.599 176.094 0.002 0.000 1.037 334 V CA 1.691 63.991 62.300 0.000 0.000 1.029 334 V CB -0.620 31.191 31.823 -0.020 0.000 0.663 334 V HN 0.337 nan 8.190 nan 0.000 0.454 335 V N 1.082 121.003 119.914 0.012 0.000 2.490 335 V HA -0.128 3.992 4.120 0.000 0.000 0.250 335 V C 2.340 178.454 176.094 0.033 0.000 1.061 335 V CA 2.039 64.353 62.300 0.023 0.000 1.064 335 V CB -1.009 30.850 31.823 0.060 0.000 0.670 335 V HN 0.625 nan 8.190 nan 0.000 0.461 336 G N -0.708 108.110 108.800 0.029 0.000 3.026 336 G HA2 -0.022 3.938 3.960 0.000 0.000 0.208 336 G HA3 -0.022 3.938 3.960 0.000 0.000 0.208 336 G C 0.635 175.565 174.900 0.051 0.000 1.169 336 G CA 0.093 45.207 45.100 0.023 0.000 0.788 336 G HN 0.436 nan 8.290 nan 0.000 0.533 337 T N 1.735 116.333 114.554 0.075 0.000 2.871 337 T HA 0.348 4.698 4.350 0.000 0.000 0.296 337 T C 0.088 174.853 174.700 0.108 0.000 0.998 337 T CA 0.744 62.926 62.100 0.138 0.000 1.162 337 T CB 0.789 69.738 68.868 0.136 0.000 0.947 337 T HN 0.046 nan 8.240 nan 0.000 0.536 338 T N 4.823 119.446 114.554 0.115 0.000 2.912 338 T HA 0.444 4.794 4.350 0.000 0.000 0.299 338 T C -0.149 174.590 174.700 0.066 0.000 1.052 338 T CA -0.883 61.265 62.100 0.081 0.000 0.996 338 T CB 1.556 70.474 68.868 0.082 0.000 1.070 338 T HN 0.381 nan 8.240 nan 0.000 0.465 339 R N 1.736 122.284 120.500 0.081 0.000 2.407 339 R HA 0.359 4.700 4.340 0.000 0.000 0.303 339 R C -0.450 175.944 176.300 0.157 0.000 0.981 339 R CA -0.773 55.399 56.100 0.120 0.000 0.905 339 R CB 1.081 31.476 30.300 0.158 0.000 1.099 339 R HN 0.641 nan 8.270 nan 0.000 0.459 340 H N 4.272 123.332 119.070 -0.016 0.000 2.459 340 H HA 0.258 4.814 4.556 0.000 0.000 0.332 340 H C -0.389 174.819 175.328 -0.200 0.000 1.094 340 H CA -0.676 55.307 56.048 -0.108 0.000 1.224 340 H CB 0.967 30.627 29.762 -0.170 0.000 1.449 340 H HN 0.505 nan 8.280 nan 0.000 0.484 341 I N 6.325 126.349 120.570 -0.911 0.000 2.421 341 I HA 0.067 4.237 4.170 0.000 0.000 0.291 341 I C 0.784 176.496 176.117 -0.677 0.000 1.089 341 I CA -0.082 60.602 61.300 -1.026 0.000 1.354 341 I CB 0.094 37.246 38.000 -1.413 0.000 1.413 341 I HN 0.391 nan 8.210 nan 0.000 0.513 342 R N 5.585 125.914 120.500 -0.285 0.000 2.537 342 R HA 0.118 4.458 4.340 0.000 0.000 0.281 342 R C -0.453 175.812 176.300 -0.059 0.000 0.988 342 R CA 0.315 56.336 56.100 -0.131 0.000 1.077 342 R CB 0.021 30.288 30.300 -0.055 0.000 0.932 342 R HN 0.689 nan 8.270 nan 0.000 0.409 343 H N -1.886 117.190 119.070 0.010 0.000 3.037 343 H HA 0.347 4.903 4.556 0.000 0.000 0.355 343 H C -0.987 174.359 175.328 0.029 0.000 1.263 343 H CA -1.075 55.002 56.048 0.049 0.000 1.129 343 H CB 0.724 30.575 29.762 0.149 0.000 1.861 343 H HN 0.539 nan 8.280 nan 0.000 0.546 344 S N 0.831 116.627 115.700 0.160 0.000 2.645 344 S HA 0.435 4.905 4.470 0.000 0.000 0.266 344 S C 0.123 174.824 174.600 0.167 0.000 1.258 344 S CA -1.174 57.072 58.200 0.077 0.000 0.990 344 S CB 0.789 64.009 63.200 0.033 0.000 0.967 344 S HN 0.718 nan 8.310 nan 0.000 0.556 345 R N 0.901 121.436 120.500 0.057 0.000 2.623 345 R HA 0.221 4.561 4.340 0.000 0.000 0.271 345 R C -0.741 175.566 176.300 0.012 0.000 1.043 345 R CA 0.083 56.206 56.100 0.039 0.000 1.083 345 R CB -0.117 30.161 30.300 -0.037 0.000 0.974 345 R HN 0.652 nan 8.270 nan 0.000 0.436 346 D N 1.316 121.704 120.400 -0.020 0.000 2.283 346 D HA 0.135 4.775 4.640 0.000 0.000 0.248 346 D C -0.204 176.067 176.300 -0.048 0.000 1.072 346 D CA -0.316 53.637 54.000 -0.078 0.000 0.929 346 D CB 0.965 41.659 40.800 -0.176 0.000 1.182 346 D HN 0.151 nan 8.370 nan 0.000 0.433 347 K N 1.300 121.673 120.400 -0.044 0.000 2.168 347 K HA 0.196 4.516 4.320 0.000 0.000 0.258 347 K C 0.096 176.701 176.600 0.009 0.000 1.010 347 K CA -0.635 55.645 56.287 -0.011 0.000 0.929 347 K CB 0.553 33.047 32.500 -0.009 0.000 0.998 347 K HN 0.268 nan 8.250 nan 0.000 0.479 348 K N 0.810 121.239 120.400 0.048 0.000 3.281 348 K HA -0.204 4.116 4.320 0.000 0.000 0.295 348 K C -0.481 176.216 176.600 0.161 0.000 1.233 348 K CA 0.834 57.181 56.287 0.100 0.000 0.866 348 K CB -1.756 30.808 32.500 0.106 0.000 1.265 348 K HN 0.754 nan 8.250 nan 0.000 0.482 349 N N 0.819 119.602 118.700 0.139 0.000 2.598 349 N HA 0.071 4.811 4.740 0.000 0.000 0.295 349 N C -0.903 174.743 175.510 0.226 0.000 1.729 349 N CA -0.206 52.978 53.050 0.224 0.000 0.877 349 N CB 0.644 39.228 38.487 0.161 0.000 1.405 349 N HN 0.050 nan 8.380 nan 0.000 0.491 350 E N 0.742 121.045 120.200 0.172 0.000 2.415 350 E HA 0.197 4.547 4.350 0.000 0.000 0.262 350 E C -2.302 174.433 176.600 0.226 0.000 1.038 350 E CA -1.491 54.992 56.400 0.138 0.000 0.921 350 E CB 0.315 30.073 29.700 0.097 0.000 0.950 350 E HN 0.234 nan 8.360 nan 0.000 0.438 351 P HA -0.106 nan 4.420 nan 0.000 0.260 351 P C -0.730 176.721 177.300 0.252 0.000 1.172 351 P CA 0.247 63.555 63.100 0.347 0.000 0.760 351 P CB 0.278 32.114 31.700 0.227 0.000 0.773 352 N N 5.773 124.618 118.700 0.242 0.000 2.405 352 N HA 0.069 4.809 4.740 0.000 0.000 0.260 352 N C -1.638 173.915 175.510 0.071 0.000 1.152 352 N CA -2.016 51.120 53.050 0.143 0.000 0.948 352 N CB 0.187 38.749 38.487 0.125 0.000 1.111 352 N HN 0.174 nan 8.380 nan 0.000 0.485 353 P HA -0.117 nan 4.420 nan 0.000 0.218 353 P C 0.404 177.764 177.300 0.100 0.000 1.148 353 P CA 1.375 64.548 63.100 0.122 0.000 0.822 353 P CB 0.241 32.009 31.700 0.113 0.000 0.784 354 Q N -0.714 119.109 119.800 0.038 0.000 2.444 354 Q HA -0.010 4.330 4.340 0.000 0.000 0.206 354 Q C 2.121 178.081 176.000 -0.067 0.000 0.948 354 Q CA 0.106 55.914 55.803 0.008 0.000 0.946 354 Q CB -0.308 28.416 28.738 -0.023 0.000 1.027 354 Q HN 0.409 nan 8.270 nan 0.000 0.513 355 R N 0.301 120.701 120.500 -0.166 0.000 2.091 355 R HA -0.164 4.176 4.340 0.000 0.000 0.238 355 R C 1.413 177.608 176.300 -0.175 0.000 1.136 355 R CA 1.672 57.643 56.100 -0.214 0.000 0.959 355 R CB -0.781 29.335 30.300 -0.306 0.000 0.856 355 R HN 0.164 nan 8.270 nan 0.000 0.437 356 F N 1.700 121.707 119.950 0.095 0.000 2.134 356 F HA -0.124 4.403 4.527 0.000 0.000 0.299 356 F C 2.248 178.106 175.800 0.097 0.000 1.097 356 F CA 1.606 59.656 58.000 0.083 0.000 1.264 356 F CB -0.480 38.557 39.000 0.062 0.000 1.001 356 F HN 0.160 nan 8.300 nan 0.000 0.479 357 D N -0.059 120.496 120.400 0.258 0.000 2.144 357 D HA -0.117 4.523 4.640 0.000 0.000 0.200 357 D C 2.254 178.712 176.300 0.263 0.000 0.978 357 D CA 1.066 55.211 54.000 0.241 0.000 0.833 357 D CB 0.053 40.948 40.800 0.159 0.000 0.961 357 D HN 0.061 nan 8.370 nan 0.000 0.470 358 R N 0.120 120.683 120.500 0.105 0.000 2.081 358 R HA -0.054 4.286 4.340 0.000 0.000 0.235 358 R C 2.582 179.029 176.300 0.245 0.000 1.131 358 R CA 1.524 57.660 56.100 0.061 0.000 0.960 358 R CB -0.608 29.472 30.300 -0.367 0.000 0.856 358 R HN 0.470 nan 8.270 nan 0.000 0.436 359 I N -2.258 118.472 120.570 0.266 0.000 2.756 359 I HA 0.009 4.179 4.170 0.000 0.000 0.262 359 I C 1.988 178.214 176.117 0.181 0.000 1.225 359 I CA 1.268 62.714 61.300 0.244 0.000 1.472 359 I CB -0.245 37.858 38.000 0.170 0.000 1.094 359 I HN -0.058 nan 8.210 nan 0.000 0.454 360 A N 0.527 123.440 122.820 0.154 0.000 2.167 360 A HA -0.029 4.291 4.320 0.000 0.000 0.214 360 A C 1.245 178.696 177.584 -0.223 0.000 1.151 360 A CA 0.860 52.889 52.037 -0.014 0.000 0.735 360 A CB -0.879 18.085 19.000 -0.061 0.000 0.802 360 A HN 0.673 nan 8.150 nan 0.000 0.467 361 H N -1.754 117.380 119.070 0.106 0.000 2.581 361 H HA 0.184 4.740 4.556 0.000 0.000 0.275 361 H C 1.520 176.900 175.328 0.086 0.000 1.126 361 H CA 0.523 56.612 56.048 0.070 0.000 1.097 361 H CB 0.161 29.946 29.762 0.037 0.000 1.626 361 H HN 0.276 nan 8.280 nan 0.000 0.565 362 T N 0.250 114.942 114.554 0.230 0.000 2.665 362 T HA -0.253 4.097 4.350 0.000 0.000 0.268 362 T C 2.013 176.812 174.700 0.165 0.000 1.035 362 T CA 1.670 63.916 62.100 0.243 0.000 1.151 362 T CB 0.094 69.152 68.868 0.316 0.000 0.862 362 T HN 0.409 nan 8.240 nan 0.000 0.438 363 K N 0.659 121.077 120.400 0.030 0.000 2.113 363 K HA -0.205 4.115 4.320 0.000 0.000 0.208 363 K C 2.098 178.600 176.600 -0.162 0.000 1.047 363 K CA 1.657 57.728 56.287 -0.358 0.000 0.928 363 K CB -0.014 31.944 32.500 -0.904 0.000 0.716 363 K HN 0.269 nan 8.250 nan 0.000 0.446 364 E N -0.720 119.442 120.200 -0.064 0.000 2.158 364 E HA -0.087 4.263 4.350 0.000 0.000 0.191 364 E C 1.847 178.452 176.600 0.008 0.000 0.982 364 E CA 1.676 58.065 56.400 -0.018 0.000 0.823 364 E CB 0.076 29.801 29.700 0.042 0.000 0.766 364 E HN 0.549 nan 8.360 nan 0.000 0.468 365 T N -1.503 113.076 114.554 0.042 0.000 3.037 365 T HA 0.013 4.363 4.350 0.000 0.000 0.252 365 T C 1.928 176.645 174.700 0.029 0.000 1.073 365 T CA 0.523 62.647 62.100 0.039 0.000 1.091 365 T CB -0.248 68.657 68.868 0.062 0.000 0.935 365 T HN 0.230 nan 8.240 nan 0.000 0.488 366 M N 0.898 120.517 119.600 0.032 0.000 2.202 366 M HA 0.081 4.561 4.480 0.000 0.000 0.262 366 M C 1.953 178.241 176.300 -0.020 0.000 1.063 366 M CA 1.612 56.919 55.300 0.012 0.000 1.097 366 M CB -1.002 31.615 32.600 0.028 0.000 1.382 366 M HN 0.139 nan 8.290 nan 0.000 0.413 367 L N 0.842 122.051 121.223 -0.022 0.000 2.201 367 L HA -0.075 4.265 4.340 0.000 0.000 0.212 367 L C 2.434 179.289 176.870 -0.025 0.000 1.105 367 L CA 1.437 56.258 54.840 -0.031 0.000 0.775 367 L CB -0.455 41.584 42.059 -0.032 0.000 0.913 367 L HN 0.641 nan 8.230 nan 0.000 0.440 368 S N -3.662 112.029 115.700 -0.015 0.000 2.559 368 S HA 0.089 4.559 4.470 0.000 0.000 0.226 368 S C 0.304 174.903 174.600 -0.002 0.000 1.000 368 S CA -0.565 57.630 58.200 -0.009 0.000 0.948 368 S CB 0.301 63.498 63.200 -0.004 0.000 0.870 368 S HN 0.229 nan 8.310 nan 0.000 0.497 369 D N 0.230 120.628 120.400 -0.003 0.000 2.505 369 D HA 0.599 5.239 4.640 0.000 0.000 0.250 369 D C 0.152 176.443 176.300 -0.015 0.000 1.164 369 D CA 0.216 54.219 54.000 0.005 0.000 0.870 369 D CB 1.350 42.165 40.800 0.024 0.000 1.160 369 D HN 0.406 nan 8.370 nan 0.000 0.549 370 G N 2.485 111.270 108.800 -0.025 0.000 2.564 370 G HA2 -0.104 3.856 3.960 0.000 0.000 0.139 370 G HA3 -0.104 3.856 3.960 0.000 0.000 0.139 370 G C 0.297 175.162 174.900 -0.058 0.000 1.147 370 G CA -0.067 44.991 45.100 -0.069 0.000 1.031 370 G HN 0.409 nan 8.290 nan 0.000 0.482 371 L N 1.840 122.992 121.223 -0.118 0.000 2.042 371 L HA -0.016 4.324 4.340 0.000 0.000 0.210 371 L C 2.538 179.415 176.870 0.010 0.000 1.076 371 L CA 3.120 57.934 54.840 -0.044 0.000 0.749 371 L CB -0.844 41.160 42.059 -0.093 0.000 0.893 371 L HN 0.705 nan 8.230 nan 0.000 0.432 372 N N -1.447 117.244 118.700 -0.015 0.000 2.550 372 N HA -0.106 4.634 4.740 0.000 0.000 0.186 372 N C 1.191 176.711 175.510 0.017 0.000 1.110 372 N CA 1.103 54.156 53.050 0.006 0.000 0.912 372 N CB -0.605 37.878 38.487 -0.008 0.000 0.968 372 N HN 0.512 nan 8.380 nan 0.000 0.448 373 S N -1.434 114.279 115.700 0.022 0.000 2.730 373 S HA 0.252 4.722 4.470 0.000 0.000 0.244 373 S C 0.109 174.744 174.600 0.058 0.000 1.022 373 S CA -0.842 57.378 58.200 0.034 0.000 1.014 373 S CB -0.402 62.815 63.200 0.028 0.000 0.963 373 S HN 0.169 nan 8.310 nan 0.000 0.540 374 L N 4.148 125.418 121.223 0.078 0.000 2.410 374 L HA 0.555 4.895 4.340 0.000 0.000 0.273 374 L C -0.132 176.830 176.870 0.154 0.000 1.144 374 L CA 1.052 55.974 54.840 0.138 0.000 0.863 374 L CB 0.570 42.739 42.059 0.183 0.000 1.140 374 L HN 0.466 nan 8.230 nan 0.000 0.463 375 T N 2.528 117.192 114.554 0.184 0.000 2.912 375 T HA 0.774 5.124 4.350 0.000 0.000 0.299 375 T C -0.850 173.985 174.700 0.225 0.000 1.052 375 T CA -0.498 61.658 62.100 0.093 0.000 0.996 375 T CB 1.482 70.381 68.868 0.051 0.000 1.070 375 T HN 0.728 nan 8.240 nan 0.000 0.465 376 Y N -0.728 119.608 120.300 0.060 0.000 2.779 376 Y HA 0.763 5.313 4.550 0.000 0.000 0.340 376 Y C -1.584 174.352 175.900 0.060 0.000 1.252 376 Y CA -1.342 56.798 58.100 0.066 0.000 1.072 376 Y CB 1.258 39.757 38.460 0.064 0.000 1.343 376 Y HN 0.766 nan 8.280 nan 0.000 0.450 377 Q N 1.521 121.458 119.800 0.228 0.000 2.303 377 Q HA 0.593 4.933 4.340 0.000 0.000 0.267 377 Q C -1.970 174.165 176.000 0.224 0.000 1.011 377 Q CA -0.751 55.130 55.803 0.131 0.000 0.740 377 Q CB 2.011 30.800 28.738 0.084 0.000 1.250 377 Q HN 0.762 nan 8.270 nan 0.000 0.458 378 V N 6.646 126.700 119.914 0.232 0.000 2.521 378 V HA 0.051 4.171 4.120 0.000 0.000 0.286 378 V C 1.050 177.224 176.094 0.133 0.000 1.034 378 V CA 0.424 62.851 62.300 0.211 0.000 1.045 378 V CB 0.559 32.505 31.823 0.206 0.000 0.974 378 V HN 0.905 nan 8.190 nan 0.000 0.480 379 L N 2.489 123.785 121.223 0.123 0.000 2.463 379 L HA 0.391 4.731 4.340 0.000 0.000 0.219 379 L C 0.336 177.255 176.870 0.082 0.000 1.088 379 L CA 0.564 55.461 54.840 0.095 0.000 0.849 379 L CB 0.295 42.412 42.059 0.096 0.000 1.012 379 L HN 0.674 nan 8.230 nan 0.000 0.468 380 D N -1.601 118.851 120.400 0.088 0.000 2.685 380 D HA 0.338 4.978 4.640 0.000 0.000 0.236 380 D C -1.524 174.817 176.300 0.069 0.000 1.233 380 D CA -0.121 53.919 54.000 0.068 0.000 0.760 380 D CB 2.615 43.454 40.800 0.066 0.000 1.410 380 D HN -0.349 nan 8.370 nan 0.000 0.439 381 V N 2.834 122.772 119.914 0.040 0.000 2.525 381 V HA 0.488 4.608 4.120 0.000 0.000 0.299 381 V C -0.713 175.355 176.094 -0.044 0.000 1.034 381 V CA -0.565 61.752 62.300 0.030 0.000 0.863 381 V CB 1.701 33.551 31.823 0.045 0.000 0.999 381 V HN 0.444 nan 8.190 nan 0.000 0.423 382 Q N 4.494 124.235 119.800 -0.098 0.000 2.321 382 Q HA 0.591 4.931 4.340 0.000 0.000 0.270 382 Q C -0.940 174.796 176.000 -0.441 0.000 1.032 382 Q CA -0.916 54.705 55.803 -0.303 0.000 0.784 382 Q CB 2.739 31.249 28.738 -0.380 0.000 1.264 382 Q HN 0.500 nan 8.270 nan 0.000 0.448 383 R N 2.476 122.699 120.500 -0.463 0.000 2.207 383 R HA 0.364 4.704 4.340 0.000 0.000 0.334 383 R C -0.958 174.989 176.300 -0.588 0.000 1.013 383 R CA -0.183 55.676 56.100 -0.402 0.000 0.858 383 R CB 0.294 30.453 30.300 -0.234 0.000 1.094 383 R HN 0.604 nan 8.270 nan 0.000 0.457 384 Y N 2.398 122.474 120.300 -0.373 0.000 2.568 384 Y HA 0.253 4.803 4.550 0.000 0.000 0.327 384 Y C -1.177 174.554 175.900 -0.282 0.000 1.163 384 Y CA -2.367 55.487 58.100 -0.411 0.000 1.219 384 Y CB 1.258 39.230 38.460 -0.814 0.000 1.308 384 Y HN 0.350 nan 8.280 nan 0.000 0.503 385 P HA -0.169 nan 4.420 nan 0.000 0.216 385 P C 0.717 178.012 177.300 -0.007 0.000 1.153 385 P CA 1.834 64.924 63.100 -0.017 0.000 0.858 385 P CB 0.239 31.940 31.700 0.002 0.000 0.789 386 L N -3.753 117.514 121.223 0.073 0.000 2.640 386 L HA 0.233 4.573 4.340 0.000 0.000 0.230 386 L C 0.061 177.246 176.870 0.524 0.000 1.123 386 L CA -0.428 54.552 54.840 0.234 0.000 0.900 386 L CB -0.144 42.103 42.059 0.314 0.000 1.146 386 L HN 0.091 nan 8.230 nan 0.000 0.484 387 Y N -4.648 115.741 120.300 0.149 0.000 2.765 387 Y HA 0.421 4.971 4.550 0.000 0.000 0.350 387 Y C -0.975 174.938 175.900 0.021 0.000 1.196 387 Y CA -1.302 56.841 58.100 0.071 0.000 1.119 387 Y CB 0.560 39.056 38.460 0.059 0.000 1.368 387 Y HN -0.330 nan 8.280 nan 0.000 0.463 388 T N 2.769 117.315 114.554 -0.014 0.000 2.794 388 T HA 0.365 4.715 4.350 0.000 0.000 0.280 388 T C -1.100 173.674 174.700 0.124 0.000 0.987 388 T CA -0.569 61.478 62.100 -0.088 0.000 0.993 388 T CB 1.289 70.017 68.868 -0.233 0.000 0.939 388 T HN 0.653 nan 8.240 nan 0.000 0.449 389 Q N 3.605 123.489 119.800 0.142 0.000 2.333 389 Q HA 0.562 4.902 4.340 0.000 0.000 0.265 389 Q C -1.273 174.811 176.000 0.140 0.000 0.989 389 Q CA -0.590 55.337 55.803 0.208 0.000 0.842 389 Q CB 0.711 29.645 28.738 0.327 0.000 1.262 389 Q HN 0.637 nan 8.270 nan 0.000 0.451 390 I N 3.719 124.378 120.570 0.148 0.000 2.354 390 I HA 0.273 4.443 4.170 0.000 0.000 0.286 390 I C -0.454 175.740 176.117 0.129 0.000 1.007 390 I CA -0.527 60.854 61.300 0.135 0.000 1.167 390 I CB 1.919 40.006 38.000 0.144 0.000 1.320 390 I HN 0.551 nan 8.210 nan 0.000 0.458 391 T N 6.025 120.658 114.554 0.131 0.000 2.767 391 T HA 0.466 4.817 4.350 0.000 0.000 0.288 391 T C -0.492 174.288 174.700 0.134 0.000 0.963 391 T CA -0.360 61.825 62.100 0.141 0.000 1.019 391 T CB 1.802 70.757 68.868 0.144 0.000 0.923 391 T HN 0.314 nan 8.240 nan 0.000 0.468 392 V N 2.912 122.904 119.914 0.131 0.000 2.925 392 V HA 0.508 4.628 4.120 0.000 0.000 0.311 392 V C -1.526 174.654 176.094 0.143 0.000 1.104 392 V CA -0.993 61.392 62.300 0.142 0.000 0.954 392 V CB 2.365 34.247 31.823 0.099 0.000 1.022 392 V HN 0.846 nan 8.190 nan 0.000 0.427 393 D N 4.987 125.487 120.400 0.167 0.000 2.380 393 D HA 0.301 4.941 4.640 0.000 0.000 0.230 393 D C 0.807 177.223 176.300 0.193 0.000 1.154 393 D CA -0.263 53.831 54.000 0.157 0.000 0.859 393 D CB 0.997 41.878 40.800 0.134 0.000 1.045 393 D HN 0.631 nan 8.370 nan 0.000 0.495 394 I N 1.081 121.764 120.570 0.188 0.000 3.904 394 I HA 0.472 4.642 4.170 0.000 0.000 0.333 394 I C 0.980 177.283 176.117 0.311 0.000 1.361 394 I CA -0.377 61.055 61.300 0.221 0.000 1.116 394 I CB -0.228 37.846 38.000 0.122 0.000 1.028 394 I HN 0.436 nan 8.210 nan 0.000 0.398 395 G N 2.065 111.015 108.800 0.250 0.000 2.681 395 G HA2 -0.165 3.796 3.960 0.000 0.000 0.220 395 G HA3 -0.165 3.796 3.960 0.000 0.000 0.220 395 G C -0.177 174.799 174.900 0.126 0.000 1.353 395 G CA -0.129 45.094 45.100 0.205 0.000 0.872 395 G HN 0.739 nan 8.290 nan 0.000 0.557 396 T N -1.341 113.133 114.554 -0.133 0.000 2.887 396 T HA 0.826 5.177 4.350 0.000 0.000 0.292 396 T C -2.839 171.297 174.700 -0.940 0.000 1.087 396 T CA -0.714 61.024 62.100 -0.603 0.000 1.009 396 T CB 2.502 71.175 68.868 -0.326 0.000 1.203 396 T HN 0.841 nan 8.240 nan 0.000 0.518 397 P HA 0.295 nan 4.420 nan 0.000 0.272 397 P C -0.114 176.936 177.300 -0.417 0.000 1.223 397 P CA -0.267 62.183 63.100 -1.084 0.000 0.784 397 P CB 0.582 31.599 31.700 -1.138 0.000 0.923 398 S N 0.000 115.582 115.700 -0.197 0.000 2.498 398 S HA 0.000 4.470 4.470 0.000 0.000 0.327 398 S CA 0.000 58.139 58.200 -0.102 0.000 1.107 398 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517