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 2ah9_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 -0.013 0.000 1.165 127 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 127 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 128 P HA 0.589 nan 4.420 nan 0.000 0.276 128 P C -0.849 176.445 177.300 -0.011 0.000 1.261 128 P CA -0.642 62.452 63.100 -0.009 0.000 0.800 128 P CB 1.029 32.726 31.700 -0.005 0.000 1.066 129 A N 0.593 123.405 122.820 -0.013 0.000 2.425 129 A HA 0.285 4.605 4.320 0.000 0.000 0.249 129 A C 0.647 178.225 177.584 -0.009 0.000 1.084 129 A CA -0.518 51.508 52.037 -0.019 0.000 0.781 129 A CB -0.422 18.562 19.000 -0.027 0.000 1.019 129 A HN 0.699 nan 8.150 nan 0.000 0.490 130 c N 2.887 121.484 118.600 -0.005 0.000 2.705 130 c HA 0.371 4.942 4.570 0.000 0.000 0.382 130 c C -1.413 172.683 174.090 0.010 0.000 1.322 130 c CA -0.490 55.848 56.329 0.014 0.000 2.290 130 c CB -0.537 41.994 42.510 0.035 0.000 2.650 130 c HN 0.762 nan 8.230 nan 0.000 0.695 131 P HA 0.074 nan 4.420 nan 0.000 0.272 131 P C 0.485 177.797 177.300 0.021 0.000 1.230 131 P CA 0.126 63.235 63.100 0.015 0.000 0.788 131 P CB 0.431 32.142 31.700 0.017 0.000 0.949 132 E N 0.484 120.694 120.200 0.017 0.000 2.070 132 E HA -0.209 4.141 4.350 0.000 0.000 0.197 132 E C 0.435 177.064 176.600 0.048 0.000 1.004 132 E CA 1.206 57.622 56.400 0.027 0.000 0.805 132 E CB 0.230 29.943 29.700 0.020 0.000 0.744 132 E HN 0.549 nan 8.360 nan 0.000 0.451 133 E N 0.128 120.344 120.200 0.028 0.000 2.212 133 E HA 0.188 4.538 4.350 0.000 0.000 0.268 133 E C -1.375 175.232 176.600 0.011 0.000 0.902 133 E CA -0.522 55.886 56.400 0.014 0.000 0.779 133 E CB 1.713 31.399 29.700 -0.022 0.000 1.172 133 E HN 0.024 nan 8.360 nan 0.000 0.409 134 S N 3.837 119.545 115.700 0.013 0.000 2.549 134 S HA 0.141 4.611 4.470 0.000 0.000 0.283 134 S C -1.487 173.114 174.600 0.002 0.000 1.320 134 S CA -1.087 57.126 58.200 0.021 0.000 1.058 134 S CB 0.800 64.020 63.200 0.033 0.000 0.882 134 S HN 0.507 nan 8.310 nan 0.000 0.498 135 P HA 0.113 nan 4.420 nan 0.000 0.251 135 P C 0.875 178.189 177.300 0.023 0.000 1.223 135 P CA 0.339 63.448 63.100 0.014 0.000 0.796 135 P CB 0.071 31.782 31.700 0.018 0.000 1.068 136 L N -0.880 120.358 121.223 0.026 0.000 2.554 136 L HA 0.112 4.452 4.340 0.000 0.000 0.226 136 L C 1.255 178.145 176.870 0.033 0.000 1.137 136 L CA -0.043 54.813 54.840 0.028 0.000 0.863 136 L CB -0.576 41.500 42.059 0.028 0.000 0.985 136 L HN -0.104 nan 8.230 nan 0.000 0.451 137 L N 0.641 121.893 121.223 0.049 0.000 2.485 137 L HA 0.005 4.345 4.340 0.000 0.000 0.275 137 L C 1.344 178.289 176.870 0.124 0.000 1.207 137 L CA -0.185 54.714 54.840 0.099 0.000 0.855 137 L CB 0.762 42.906 42.059 0.142 0.000 1.114 137 L HN -0.005 nan 8.230 nan 0.000 0.485 138 V N -0.808 119.154 119.914 0.080 0.000 3.643 138 V HA 0.510 4.630 4.120 0.000 0.000 0.280 138 V C 0.979 177.044 176.094 -0.047 0.000 1.351 138 V CA 0.459 62.775 62.300 0.025 0.000 1.073 138 V CB -0.372 31.445 31.823 -0.010 0.000 0.863 138 V HN 1.144 nan 8.190 nan 0.000 0.436 139 G N 1.089 109.820 108.800 -0.116 0.000 2.509 139 G HA2 -0.194 3.766 3.960 0.000 0.000 0.256 139 G HA3 -0.194 3.766 3.960 0.000 0.000 0.256 139 G C -2.628 172.148 174.900 -0.208 0.000 1.152 139 G CA -0.198 44.670 45.100 -0.387 0.000 0.951 139 G HN 0.561 nan 8.290 nan 0.000 0.559 140 P HA 0.420 nan 4.420 nan 0.000 0.265 140 P C 0.031 177.272 177.300 -0.099 0.000 1.193 140 P CA 0.788 63.812 63.100 -0.126 0.000 0.765 140 P CB 0.379 32.009 31.700 -0.116 0.000 0.823 141 M N 1.979 121.522 119.600 -0.094 0.000 2.690 141 M HA 0.424 4.904 4.480 0.000 0.000 0.302 141 M C -0.515 175.732 176.300 -0.089 0.000 1.234 141 M CA -0.968 54.284 55.300 -0.080 0.000 0.853 141 M CB 1.697 34.251 32.600 -0.077 0.000 1.748 141 M HN 0.018 nan 8.290 nan 0.000 0.469 142 L N 3.043 124.228 121.223 -0.062 0.000 2.265 142 L HA 0.479 4.819 4.340 0.000 0.000 0.288 142 L C -0.925 175.885 176.870 -0.100 0.000 1.058 142 L CA -0.599 54.197 54.840 -0.073 0.000 0.809 142 L CB 0.374 42.414 42.059 -0.031 0.000 1.179 142 L HN 0.435 nan 8.230 nan 0.000 0.429 143 I N 3.340 123.761 120.570 -0.249 0.000 2.389 143 I HA 0.448 4.618 4.170 0.000 0.000 0.288 143 I C -0.072 175.693 176.117 -0.585 0.000 0.999 143 I CA -0.329 60.649 61.300 -0.537 0.000 1.129 143 I CB 1.621 39.197 38.000 -0.707 0.000 1.288 143 I HN 0.695 nan 8.210 nan 0.000 0.444 144 E N 5.225 125.129 120.200 -0.493 0.000 2.314 144 E HA 0.448 4.798 4.350 0.000 0.000 0.272 144 E C -1.144 175.167 176.600 -0.481 0.000 0.884 144 E CA -0.424 55.689 56.400 -0.478 0.000 0.753 144 E CB 2.583 32.211 29.700 -0.119 0.000 1.213 144 E HN 0.404 nan 8.360 nan 0.000 0.432 145 F N 1.904 121.742 119.950 -0.186 0.000 2.881 145 F HA 0.173 4.700 4.527 0.000 0.000 0.343 145 F C 1.181 176.862 175.800 -0.198 0.000 1.233 145 F CA -0.514 57.172 58.000 -0.522 0.000 1.262 145 F CB 0.395 38.986 39.000 -0.682 0.000 0.980 145 F HN 0.276 nan 8.300 nan 0.000 0.506 146 N N 1.090 119.848 118.700 0.098 0.000 2.204 146 N HA 0.075 4.815 4.740 0.000 0.000 0.219 146 N C -0.039 175.560 175.510 0.147 0.000 1.151 146 N CA -0.005 53.117 53.050 0.120 0.000 0.867 146 N CB 0.353 38.875 38.487 0.059 0.000 1.043 146 N HN 0.211 nan 8.380 nan 0.000 0.516 147 M N -0.483 119.248 119.600 0.218 0.000 2.644 147 M HA 0.696 5.176 4.480 0.000 0.000 0.304 147 M C -3.136 173.250 176.300 0.143 0.000 1.215 147 M CA -1.797 53.587 55.300 0.141 0.000 0.871 147 M CB 1.161 33.800 32.600 0.065 0.000 1.740 147 M HN -0.277 nan 8.290 nan 0.000 0.464 148 P HA 0.466 nan 4.420 nan 0.000 0.277 148 P C -1.107 176.094 177.300 -0.165 0.000 1.240 148 P CA -0.329 62.737 63.100 -0.057 0.000 0.798 148 P CB 1.339 33.014 31.700 -0.043 0.000 0.979 149 V N 1.988 121.748 119.914 -0.256 0.000 2.604 149 V HA 0.305 4.425 4.120 0.000 0.000 0.305 149 V C -0.377 175.605 176.094 -0.187 0.000 1.043 149 V CA -0.304 61.812 62.300 -0.307 0.000 0.888 149 V CB 1.861 33.420 31.823 -0.441 0.000 0.995 149 V HN 0.603 nan 8.190 nan 0.000 0.429 150 D N 3.512 123.831 120.400 -0.136 0.000 2.471 150 D HA 0.367 5.007 4.640 0.000 0.000 0.245 150 D C 0.811 177.091 176.300 -0.033 0.000 1.116 150 D CA -0.401 53.556 54.000 -0.071 0.000 0.853 150 D CB 1.658 42.425 40.800 -0.054 0.000 1.123 150 D HN 0.383 nan 8.370 nan 0.000 0.540 151 L N 2.617 123.833 121.223 -0.011 0.000 2.265 151 L HA -0.099 4.241 4.340 0.000 0.000 0.215 151 L C 1.877 178.768 176.870 0.034 0.000 1.117 151 L CA 0.900 55.761 54.840 0.035 0.000 0.782 151 L CB -0.059 42.035 42.059 0.057 0.000 0.914 151 L HN 0.493 nan 8.230 nan 0.000 0.441 152 E N -0.186 120.023 120.200 0.015 0.000 2.106 152 E HA -0.188 4.162 4.350 0.000 0.000 0.192 152 E C 2.212 178.821 176.600 0.014 0.000 0.984 152 E CA 0.660 57.068 56.400 0.014 0.000 0.806 152 E CB 0.092 29.796 29.700 0.007 0.000 0.750 152 E HN 0.286 nan 8.360 nan 0.000 0.458 153 L N 0.697 121.926 121.223 0.011 0.000 2.072 153 L HA -0.113 4.227 4.340 0.000 0.000 0.205 153 L C 2.369 179.262 176.870 0.039 0.000 1.079 153 L CA 1.174 56.023 54.840 0.016 0.000 0.752 153 L CB -0.677 41.384 42.059 0.004 0.000 0.906 153 L HN 0.066 nan 8.230 nan 0.000 0.436 154 V N 0.201 120.151 119.914 0.061 0.000 2.332 154 V HA -0.274 3.846 4.120 0.000 0.000 0.248 154 V C 2.844 178.964 176.094 0.044 0.000 1.055 154 V CA 1.554 63.915 62.300 0.101 0.000 1.038 154 V CB -1.070 30.845 31.823 0.154 0.000 0.651 154 V HN 0.489 nan 8.190 nan 0.000 0.450 155 A N -0.414 122.421 122.820 0.026 0.000 1.902 155 A HA -0.234 4.086 4.320 0.000 0.000 0.217 155 A C 2.299 179.877 177.584 -0.011 0.000 1.181 155 A CA 1.908 53.940 52.037 -0.008 0.000 0.623 155 A CB -0.438 18.561 19.000 -0.001 0.000 0.818 155 A HN 0.536 nan 8.150 nan 0.000 0.443 156 K N -0.488 119.914 120.400 0.003 0.000 2.211 156 K HA -0.125 4.195 4.320 0.000 0.000 0.203 156 K C 1.923 178.524 176.600 0.001 0.000 1.050 156 K CA 1.420 57.708 56.287 0.001 0.000 0.945 156 K CB -0.113 32.390 32.500 0.006 0.000 0.732 156 K HN 0.644 nan 8.250 nan 0.000 0.451 157 Q N -0.008 119.796 119.800 0.006 0.000 2.451 157 Q HA 0.047 4.387 4.340 0.000 0.000 0.206 157 Q C 0.007 175.994 176.000 -0.022 0.000 0.947 157 Q CA 0.372 56.176 55.803 0.001 0.000 0.937 157 Q CB 0.373 29.123 28.738 0.020 0.000 1.025 157 Q HN 0.198 nan 8.270 nan 0.000 0.511 158 N N 0.668 119.349 118.700 -0.032 0.000 2.723 158 N HA 0.141 4.881 4.740 0.000 0.000 0.290 158 N C -2.347 173.137 175.510 -0.043 0.000 1.882 158 N CA -0.950 52.066 53.050 -0.056 0.000 0.851 158 N CB 1.342 39.767 38.487 -0.104 0.000 1.234 158 N HN 0.020 nan 8.380 nan 0.000 0.491 159 P HA -0.083 nan 4.420 nan 0.000 0.217 159 P C 0.857 178.166 177.300 0.015 0.000 1.148 159 P CA 1.246 64.344 63.100 -0.003 0.000 0.828 159 P CB 0.378 32.081 31.700 0.004 0.000 0.783 160 N N -0.992 117.740 118.700 0.054 0.000 2.467 160 N HA 0.006 4.747 4.740 0.000 0.000 0.184 160 N C 0.059 175.674 175.510 0.174 0.000 1.106 160 N CA 0.291 53.419 53.050 0.131 0.000 0.892 160 N CB -0.079 38.569 38.487 0.268 0.000 0.969 160 N HN 0.079 nan 8.380 nan 0.000 0.454 161 V N 2.116 122.072 119.914 0.070 0.000 2.455 161 V HA 0.072 4.192 4.120 0.000 0.000 0.273 161 V C 0.527 176.599 176.094 -0.038 0.000 1.045 161 V CA -0.266 62.039 62.300 0.009 0.000 0.976 161 V CB 0.646 32.360 31.823 -0.182 0.000 0.993 161 V HN 0.020 nan 8.190 nan 0.000 0.475 162 K N 3.475 123.846 120.400 -0.049 0.000 2.098 162 K HA 0.502 4.822 4.320 0.000 0.000 0.244 162 K C 0.026 176.582 176.600 -0.074 0.000 1.014 162 K CA -0.874 55.373 56.287 -0.068 0.000 0.917 162 K CB 0.427 32.874 32.500 -0.089 0.000 1.072 162 K HN 0.582 nan 8.250 nan 0.000 0.477 163 M N 1.269 120.825 119.600 -0.075 0.000 2.240 163 M HA 0.080 4.560 4.480 0.000 0.000 0.346 163 M C 0.822 177.066 176.300 -0.093 0.000 1.236 163 M CA 1.670 56.921 55.300 -0.081 0.000 0.986 163 M CB -0.616 31.934 32.600 -0.084 0.000 1.786 163 M HN 0.799 nan 8.290 nan 0.000 0.457 164 G N 2.653 111.391 108.800 -0.103 0.000 2.176 164 G HA2 -0.084 3.877 3.960 0.000 0.000 0.253 164 G HA3 -0.084 3.877 3.960 0.000 0.000 0.253 164 G C 1.011 175.862 174.900 -0.081 0.000 0.979 164 G CA 0.380 45.406 45.100 -0.122 0.000 0.641 164 G HN 2.199 nan 8.290 nan 0.000 0.530 165 G N -0.910 107.882 108.800 -0.014 0.000 2.256 165 G HA2 -0.145 3.815 3.960 0.000 0.000 0.272 165 G HA3 -0.145 3.815 3.960 0.000 0.000 0.272 165 G C 0.131 175.052 174.900 0.035 0.000 1.076 165 G CA 0.812 45.975 45.100 0.105 0.000 0.882 165 G HN 0.847 nan 8.290 nan 0.000 0.497 166 R N -0.904 119.543 120.500 -0.088 0.000 2.532 166 R HA 0.757 5.097 4.340 0.000 0.000 0.295 166 R C -0.806 175.356 176.300 -0.230 0.000 0.968 166 R CA -0.815 55.170 56.100 -0.191 0.000 0.916 166 R CB 1.892 32.087 30.300 -0.175 0.000 1.124 166 R HN 0.509 nan 8.270 nan 0.000 0.463 167 Y N -0.378 119.585 120.300 -0.563 0.000 2.558 167 Y HA 0.560 5.110 4.550 0.000 0.000 0.333 167 Y C -1.915 173.817 175.900 -0.279 0.000 1.125 167 Y CA -0.615 57.227 58.100 -0.431 0.000 1.039 167 Y CB 2.041 40.209 38.460 -0.486 0.000 1.331 167 Y HN 0.763 nan 8.280 nan 0.000 0.456 168 A N 5.837 128.026 122.820 -1.052 0.000 2.547 168 A HA 0.746 5.066 4.320 0.000 0.000 0.297 168 A C -3.160 173.874 177.584 -0.916 0.000 1.056 168 A CA -1.767 49.889 52.037 -0.635 0.000 0.688 168 A CB 1.591 20.411 19.000 -0.299 0.000 1.282 168 A HN 0.412 nan 8.150 nan 0.000 0.400 169 P HA 0.120 nan 4.420 nan 0.000 0.266 169 P C 0.343 177.545 177.300 -0.164 0.000 1.195 169 P CA -0.032 62.965 63.100 -0.171 0.000 0.768 169 P CB 0.808 32.546 31.700 0.064 0.000 0.838 170 R N 2.195 122.635 120.500 -0.100 0.000 2.161 170 R HA -0.026 4.314 4.340 0.000 0.000 0.213 170 R C 0.669 176.949 176.300 -0.033 0.000 1.055 170 R CA 1.114 57.170 56.100 -0.073 0.000 0.996 170 R CB 0.027 30.301 30.300 -0.044 0.000 0.901 170 R HN 0.359 nan 8.270 nan 0.000 0.456 171 D N -0.321 120.075 120.400 -0.007 0.000 2.360 171 D HA 0.075 4.716 4.640 0.000 0.000 0.210 171 D C 0.287 176.588 176.300 0.001 0.000 1.047 171 D CA 0.425 54.425 54.000 0.002 0.000 0.854 171 D CB 0.621 41.431 40.800 0.017 0.000 0.936 171 D HN 0.312 nan 8.370 nan 0.000 0.514 172 c N -1.850 116.750 118.600 -0.000 0.000 3.312 172 c HA 0.613 5.183 4.570 0.000 0.000 0.332 172 c C -0.564 173.523 174.090 -0.005 0.000 1.340 172 c CA -1.096 55.233 56.329 0.001 0.000 1.265 172 c CB 1.099 43.617 42.510 0.013 0.000 1.563 172 c HN -0.130 nan 8.230 nan 0.000 0.471 173 V N 2.334 122.242 119.914 -0.009 0.000 2.407 173 V HA 0.570 4.690 4.120 0.000 0.000 0.278 173 V C 0.638 176.724 176.094 -0.013 0.000 1.037 173 V CA 0.363 62.654 62.300 -0.014 0.000 0.900 173 V CB 1.445 33.256 31.823 -0.021 0.000 0.983 173 V HN 1.027 nan 8.190 nan 0.000 0.459 174 S N 6.317 122.019 115.700 0.003 0.000 2.513 174 S HA 0.415 4.885 4.470 0.000 0.000 0.276 174 S C -0.929 173.628 174.600 -0.072 0.000 1.254 174 S CA -1.218 56.980 58.200 -0.003 0.000 1.053 174 S CB 1.305 64.562 63.200 0.096 0.000 0.958 174 S HN 0.726 nan 8.310 nan 0.000 0.491 175 P HA 0.064 nan 4.420 nan 0.000 0.245 175 P C -0.503 176.630 177.300 -0.279 0.000 1.206 175 P CA 0.334 63.269 63.100 -0.277 0.000 0.781 175 P CB -0.011 31.462 31.700 -0.378 0.000 0.994 176 H N 1.477 120.569 119.070 0.038 0.000 2.761 176 H HA 0.313 4.869 4.556 0.000 0.000 0.284 176 H C 0.159 175.554 175.328 0.111 0.000 1.105 176 H CA -0.226 55.854 56.048 0.053 0.000 1.352 176 H CB 0.567 30.360 29.762 0.051 0.000 1.423 176 H HN 0.088 nan 8.280 nan 0.000 0.464 177 K N 3.397 123.913 120.400 0.194 0.000 2.354 177 K HA 0.340 4.660 4.320 0.000 0.000 0.257 177 K C -0.619 176.142 176.600 0.268 0.000 1.062 177 K CA -0.460 55.972 56.287 0.242 0.000 0.971 177 K CB 1.275 33.837 32.500 0.103 0.000 1.305 177 K HN 0.206 nan 8.250 nan 0.000 0.449 178 V N 1.957 122.067 119.914 0.328 0.000 2.417 178 V HA 0.479 4.599 4.120 0.000 0.000 0.291 178 V C -0.035 176.040 176.094 -0.032 0.000 1.024 178 V CA -1.091 61.278 62.300 0.115 0.000 0.861 178 V CB 1.451 33.353 31.823 0.133 0.000 0.985 178 V HN 0.726 nan 8.190 nan 0.000 0.436 179 A N 6.296 128.748 122.820 -0.614 0.000 2.260 179 A HA 0.802 5.122 4.320 0.000 0.000 0.314 179 A C -0.415 176.999 177.584 -0.283 0.000 1.257 179 A CA -0.461 51.121 52.037 -0.759 0.000 0.871 179 A CB 0.261 18.450 19.000 -1.350 0.000 1.166 179 A HN 0.806 nan 8.150 nan 0.000 0.522 180 I N 4.277 124.854 120.570 0.012 0.000 2.312 180 I HA 0.247 4.417 4.170 0.000 0.000 0.290 180 I C -0.671 175.484 176.117 0.064 0.000 1.008 180 I CA -0.452 60.885 61.300 0.062 0.000 1.226 180 I CB 1.021 39.163 38.000 0.236 0.000 1.371 180 I HN 0.401 nan 8.210 nan 0.000 0.468 181 I N 7.784 128.341 120.570 -0.021 0.000 2.339 181 I HA 0.433 4.603 4.170 0.000 0.000 0.290 181 I C 0.003 176.162 176.117 0.069 0.000 0.994 181 I CA -0.553 60.779 61.300 0.053 0.000 1.191 181 I CB 1.401 39.450 38.000 0.083 0.000 1.343 181 I HN 0.424 nan 8.210 nan 0.000 0.458 182 I N 8.289 128.866 120.570 0.011 0.000 2.382 182 I HA 0.306 4.476 4.170 0.000 0.000 0.286 182 I C -2.273 173.911 176.117 0.111 0.000 1.002 182 I CA -1.861 59.421 61.300 -0.029 0.000 1.135 182 I CB 2.414 40.238 38.000 -0.293 0.000 1.288 182 I HN 0.278 nan 8.210 nan 0.000 0.448 183 P HA 0.239 nan 4.420 nan 0.000 0.280 183 P C -1.155 176.410 177.300 0.442 0.000 1.244 183 P CA 0.015 63.282 63.100 0.278 0.000 0.784 183 P CB 1.054 32.910 31.700 0.261 0.000 0.913 184 F N 2.756 122.878 119.950 0.286 0.000 2.641 184 F HA 0.618 5.145 4.527 0.000 0.000 0.308 184 F C -1.139 174.834 175.800 0.288 0.000 1.105 184 F CA -0.807 57.325 58.000 0.221 0.000 0.964 184 F CB 2.230 41.269 39.000 0.064 0.000 1.294 184 F HN 0.318 nan 8.300 nan 0.000 0.442 185 R N 4.465 124.708 120.500 -0.428 0.000 2.678 185 R HA 0.260 4.600 4.340 0.000 0.000 0.267 185 R C -1.158 174.725 176.300 -0.695 0.000 1.173 185 R CA -0.358 55.547 56.100 -0.326 0.000 1.061 185 R CB 0.852 31.202 30.300 0.084 0.000 1.262 185 R HN 0.951 nan 8.270 nan 0.000 0.427 186 N N 2.486 120.837 118.700 -0.582 0.000 2.727 186 N HA -0.188 4.552 4.740 0.000 0.000 0.249 186 N C -0.503 174.659 175.510 -0.582 0.000 1.048 186 N CA 0.511 53.306 53.050 -0.425 0.000 0.714 186 N CB -0.168 38.165 38.487 -0.256 0.000 0.959 186 N HN 0.502 nan 8.380 nan 0.000 0.544 187 R N 0.461 120.403 120.500 -0.929 0.000 2.698 187 R HA 0.116 4.456 4.340 0.000 0.000 0.422 187 R C 1.079 177.317 176.300 -0.105 0.000 1.073 187 R CA -0.200 55.535 56.100 -0.607 0.000 1.054 187 R CB 0.592 30.521 30.300 -0.619 0.000 1.373 187 R HN 0.315 nan 8.270 nan 0.000 0.593 188 Q N 1.464 121.294 119.800 0.051 0.000 2.096 188 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 188 Q C 1.724 177.760 176.000 0.060 0.000 0.982 188 Q CA 2.042 57.957 55.803 0.186 0.000 0.850 188 Q CB 0.128 28.938 28.738 0.120 0.000 0.901 188 Q HN 0.454 nan 8.270 nan 0.000 0.422 189 E N -1.383 118.801 120.200 -0.027 0.000 2.110 189 E HA -0.240 4.110 4.350 0.000 0.000 0.193 189 E C 1.749 178.426 176.600 0.129 0.000 0.988 189 E CA 1.204 57.593 56.400 -0.018 0.000 0.804 189 E CB -0.143 29.549 29.700 -0.013 0.000 0.745 189 E HN 0.685 nan 8.360 nan 0.000 0.458 190 H N -0.480 118.638 119.070 0.079 0.000 2.357 190 H HA -0.114 4.442 4.556 0.000 0.000 0.301 190 H C 2.266 177.715 175.328 0.203 0.000 1.082 190 H CA 0.797 56.932 56.048 0.145 0.000 1.342 190 H CB 0.121 29.894 29.762 0.018 0.000 1.389 190 H HN 0.163 nan 8.280 nan 0.000 0.511 191 L N 1.801 123.195 121.223 0.285 0.000 2.079 191 L HA -0.185 4.156 4.340 0.000 0.000 0.210 191 L C 1.824 178.796 176.870 0.170 0.000 1.081 191 L CA 1.691 56.637 54.840 0.176 0.000 0.752 191 L CB -0.264 41.791 42.059 -0.007 0.000 0.896 191 L HN 0.041 nan 8.230 nan 0.000 0.433 192 K N -1.670 118.778 120.400 0.081 0.000 2.057 192 K HA -0.176 4.144 4.320 0.000 0.000 0.207 192 K C 2.060 178.715 176.600 0.092 0.000 1.049 192 K CA 1.988 58.282 56.287 0.011 0.000 0.931 192 K CB -0.428 31.982 32.500 -0.150 0.000 0.714 192 K HN 0.357 nan 8.250 nan 0.000 0.440 193 Y N -0.951 119.499 120.300 0.250 0.000 2.181 193 Y HA -0.262 4.288 4.550 0.000 0.000 0.288 193 Y C 2.322 178.493 175.900 0.452 0.000 1.146 193 Y CA 0.939 59.259 58.100 0.366 0.000 1.164 193 Y CB -0.208 38.484 38.460 0.386 0.000 0.982 193 Y HN 0.226 nan 8.280 nan 0.000 0.515 194 W N 0.762 122.272 121.300 0.351 0.000 2.335 194 W HA -0.249 4.412 4.660 0.000 0.000 0.311 194 W C 1.855 178.470 176.519 0.160 0.000 1.213 194 W CA 1.912 59.397 57.345 0.235 0.000 1.274 194 W CB -0.442 29.090 29.460 0.121 0.000 1.148 194 W HN -0.035 nan 8.180 nan 0.000 0.498 195 L N -0.873 120.655 121.223 0.507 0.000 2.046 195 L HA -0.263 4.077 4.340 0.000 0.000 0.208 195 L C 2.421 179.426 176.870 0.224 0.000 1.077 195 L CA 1.657 56.728 54.840 0.385 0.000 0.747 195 L CB -1.432 40.867 42.059 0.400 0.000 0.896 195 L HN 0.081 nan 8.230 nan 0.000 0.432 196 Y N -0.210 120.126 120.300 0.060 0.000 2.165 196 Y HA -0.333 4.218 4.550 0.000 0.000 0.286 196 Y C 2.324 178.088 175.900 -0.228 0.000 1.155 196 Y CA 1.625 59.662 58.100 -0.105 0.000 1.164 196 Y CB -0.478 37.853 38.460 -0.214 0.000 0.978 196 Y HN 0.061 nan 8.280 nan 0.000 0.513 197 Y N -1.632 118.603 120.300 -0.108 0.000 2.231 197 Y HA -0.142 4.408 4.550 0.000 0.000 0.294 197 Y C 2.351 177.989 175.900 -0.436 0.000 1.120 197 Y CA 0.531 58.447 58.100 -0.307 0.000 1.141 197 Y CB -0.210 38.161 38.460 -0.148 0.000 1.022 197 Y HN 0.049 nan 8.280 nan 0.000 0.523 198 L N -0.533 120.405 121.223 -0.476 0.000 2.109 198 L HA -0.217 4.123 4.340 0.000 0.000 0.207 198 L C 2.252 178.798 176.870 -0.540 0.000 1.086 198 L CA 1.772 56.156 54.840 -0.760 0.000 0.760 198 L CB -1.382 39.748 42.059 -1.547 0.000 0.910 198 L HN 0.401 nan 8.230 nan 0.000 0.437 199 H N 0.006 118.901 119.070 -0.292 0.000 2.319 199 H HA -0.113 4.443 4.556 0.000 0.000 0.297 199 H C -0.305 174.894 175.328 -0.215 0.000 1.097 199 H CA 1.772 57.728 56.048 -0.153 0.000 1.285 199 H CB -1.362 28.393 29.762 -0.012 0.000 1.368 199 H HN 0.257 nan 8.280 nan 0.000 0.495 200 P HA -0.106 nan 4.420 nan 0.000 0.217 200 P C 2.013 179.198 177.300 -0.191 0.000 1.150 200 P CA 0.799 63.801 63.100 -0.163 0.000 0.832 200 P CB 0.090 31.671 31.700 -0.197 0.000 0.787 201 V N -0.462 119.303 119.914 -0.249 0.000 2.307 201 V HA -0.220 3.900 4.120 0.000 0.000 0.245 201 V C 2.406 178.326 176.094 -0.290 0.000 1.045 201 V CA 1.681 63.821 62.300 -0.267 0.000 1.024 201 V CB -1.278 30.327 31.823 -0.363 0.000 0.651 201 V HN 0.055 nan 8.190 nan 0.000 0.449 202 L N -0.568 120.408 121.223 -0.412 0.000 2.083 202 L HA -0.237 4.103 4.340 0.000 0.000 0.209 202 L C 2.631 179.351 176.870 -0.250 0.000 1.083 202 L CA 1.573 56.120 54.840 -0.488 0.000 0.752 202 L CB -0.609 40.814 42.059 -1.059 0.000 0.899 202 L HN 0.380 nan 8.230 nan 0.000 0.433 203 Q N -0.439 119.228 119.800 -0.220 0.000 2.123 203 Q HA -0.128 4.212 4.340 0.000 0.000 0.199 203 Q C 2.345 178.293 176.000 -0.087 0.000 0.966 203 Q CA 1.025 56.660 55.803 -0.281 0.000 0.845 203 Q CB -0.037 28.368 28.738 -0.556 0.000 0.907 203 Q HN 0.406 nan 8.270 nan 0.000 0.439 204 R N 0.568 121.014 120.500 -0.090 0.000 2.152 204 R HA -0.111 4.229 4.340 0.000 0.000 0.232 204 R C 1.712 178.017 176.300 0.007 0.000 1.117 204 R CA 0.944 57.026 56.100 -0.031 0.000 0.981 204 R CB -0.006 30.267 30.300 -0.045 0.000 0.870 204 R HN 0.389 nan 8.270 nan 0.000 0.451 205 Q N 0.431 120.226 119.800 -0.007 0.000 2.444 205 Q HA -0.024 4.316 4.340 0.000 0.000 0.206 205 Q C -0.264 175.798 176.000 0.103 0.000 0.948 205 Q CA 0.063 55.882 55.803 0.027 0.000 0.946 205 Q CB 0.367 29.098 28.738 -0.012 0.000 1.027 205 Q HN 0.248 nan 8.270 nan 0.000 0.513 206 Q N 0.222 120.114 119.800 0.152 0.000 2.468 206 Q HA -0.198 4.142 4.340 0.000 0.000 0.289 206 Q C -0.935 175.241 176.000 0.294 0.000 1.299 206 Q CA 0.292 56.239 55.803 0.240 0.000 0.838 206 Q CB -1.861 26.978 28.738 0.168 0.000 1.195 206 Q HN 0.411 nan 8.270 nan 0.000 0.456 207 L N -0.087 121.353 121.223 0.361 0.000 2.379 207 L HA 0.430 4.770 4.340 0.000 0.000 0.269 207 L C 0.535 177.714 176.870 0.514 0.000 1.084 207 L CA -0.776 54.308 54.840 0.407 0.000 0.802 207 L CB 0.705 42.965 42.059 0.335 0.000 1.175 207 L HN -0.017 nan 8.230 nan 0.000 0.448 208 D N 1.689 122.317 120.400 0.380 0.000 2.467 208 D HA 0.274 4.914 4.640 0.000 0.000 0.220 208 D C -1.095 175.432 176.300 0.379 0.000 1.103 208 D CA -0.123 54.032 54.000 0.259 0.000 0.886 208 D CB 0.174 41.089 40.800 0.191 0.000 1.025 208 D HN 0.333 nan 8.370 nan 0.000 0.514 209 Y N 0.651 121.110 120.300 0.265 0.000 2.634 209 Y HA 0.860 5.410 4.550 0.000 0.000 0.340 209 Y C -0.362 175.714 175.900 0.294 0.000 1.058 209 Y CA -1.405 56.873 58.100 0.297 0.000 1.081 209 Y CB 1.375 39.978 38.460 0.238 0.000 1.295 209 Y HN 0.215 nan 8.280 nan 0.000 0.487 210 G N 1.772 110.842 108.800 0.448 0.000 2.682 210 G HA2 0.602 4.562 3.960 0.000 0.000 0.300 210 G HA3 0.602 4.562 3.960 0.000 0.000 0.300 210 G C -2.004 173.054 174.900 0.263 0.000 1.391 210 G CA -0.937 44.329 45.100 0.277 0.000 0.990 210 G HN 0.535 nan 8.290 nan 0.000 0.501 211 I N 1.309 121.931 120.570 0.087 0.000 2.336 211 I HA 0.393 4.563 4.170 0.000 0.000 0.292 211 I C -1.078 174.890 176.117 -0.248 0.000 0.991 211 I CA -1.311 60.038 61.300 0.082 0.000 1.227 211 I CB 0.929 39.067 38.000 0.231 0.000 1.366 211 I HN 0.368 nan 8.210 nan 0.000 0.466 212 Y N 4.783 125.101 120.300 0.030 0.000 2.326 212 Y HA 0.434 4.984 4.550 0.000 0.000 0.329 212 Y C 0.012 175.891 175.900 -0.036 0.000 0.973 212 Y CA -0.874 57.241 58.100 0.024 0.000 1.162 212 Y CB 1.982 40.442 38.460 0.000 0.000 1.147 212 Y HN 0.188 nan 8.280 nan 0.000 0.456 213 V N 5.713 125.670 119.914 0.072 0.000 2.350 213 V HA 0.307 4.427 4.120 0.000 0.000 0.276 213 V C -0.233 175.888 176.094 0.045 0.000 1.028 213 V CA -0.634 61.625 62.300 -0.069 0.000 0.860 213 V CB 0.863 32.493 31.823 -0.322 0.000 0.990 213 V HN 0.492 nan 8.190 nan 0.000 0.453 214 I N 4.539 125.166 120.570 0.095 0.000 2.282 214 I HA 0.285 4.455 4.170 0.000 0.000 0.290 214 I C 0.250 176.487 176.117 0.200 0.000 1.090 214 I CA -0.393 60.982 61.300 0.124 0.000 1.231 214 I CB 0.428 38.483 38.000 0.091 0.000 1.434 214 I HN 0.560 nan 8.210 nan 0.000 0.487 215 N N 5.444 124.272 118.700 0.215 0.000 2.422 215 N HA 0.062 4.802 4.740 0.000 0.000 0.264 215 N C -0.154 175.513 175.510 0.261 0.000 1.063 215 N CA -0.144 53.116 53.050 0.350 0.000 0.959 215 N CB 0.882 39.555 38.487 0.310 0.000 1.087 215 N HN 0.520 nan 8.380 nan 0.000 0.483 216 Q N 3.042 123.015 119.800 0.288 0.000 2.296 216 Q HA 0.397 4.737 4.340 0.000 0.000 0.263 216 Q C -0.531 175.591 176.000 0.203 0.000 1.026 216 Q CA -0.732 55.192 55.803 0.203 0.000 0.912 216 Q CB 0.500 29.354 28.738 0.194 0.000 1.198 216 Q HN 0.729 nan 8.270 nan 0.000 0.407 217 A N 3.611 126.530 122.820 0.165 0.000 2.386 217 A HA 0.649 4.969 4.320 0.000 0.000 0.248 217 A C 0.637 178.303 177.584 0.137 0.000 1.082 217 A CA 0.570 52.695 52.037 0.147 0.000 0.789 217 A CB -0.056 19.022 19.000 0.130 0.000 1.025 217 A HN 1.210 nan 8.150 nan 0.000 0.490 218 G N 0.381 109.251 108.800 0.116 0.000 2.760 218 G HA2 -0.084 3.876 3.960 0.000 0.000 0.246 218 G HA3 -0.084 3.876 3.960 0.000 0.000 0.246 218 G C -0.354 174.608 174.900 0.103 0.000 1.359 218 G CA 0.110 45.270 45.100 0.101 0.000 0.861 218 G HN 0.793 nan 8.290 nan 0.000 0.541 219 D N 0.465 120.917 120.400 0.085 0.000 2.571 219 D HA 0.241 4.881 4.640 0.000 0.000 0.239 219 D C 1.386 177.735 176.300 0.082 0.000 1.267 219 D CA 0.871 54.918 54.000 0.079 0.000 0.823 219 D CB 0.501 41.333 40.800 0.054 0.000 1.056 219 D HN 0.794 nan 8.370 nan 0.000 0.494 220 T N -1.881 112.730 114.554 0.096 0.000 2.884 220 T HA 0.408 4.758 4.350 0.000 0.000 0.277 220 T C 0.782 175.574 174.700 0.153 0.000 0.976 220 T CA -0.747 61.403 62.100 0.083 0.000 0.956 220 T CB 1.593 70.480 68.868 0.032 0.000 1.113 220 T HN -0.015 nan 8.240 nan 0.000 0.554 221 I N 1.192 121.850 120.570 0.146 0.000 2.906 221 I HA 0.092 4.262 4.170 0.000 0.000 0.302 221 I C -0.036 176.329 176.117 0.413 0.000 1.220 221 I CA -0.239 61.215 61.300 0.257 0.000 1.441 221 I CB 0.030 38.164 38.000 0.224 0.000 1.336 221 I HN 0.562 nan 8.210 nan 0.000 0.565 222 F N 8.348 128.436 119.950 0.230 0.000 2.506 222 F HA 0.162 4.689 4.527 0.000 0.000 0.351 222 F C 0.497 176.429 175.800 0.220 0.000 1.136 222 F CA 0.086 58.207 58.000 0.202 0.000 1.298 222 F CB 0.292 39.373 39.000 0.134 0.000 1.145 222 F HN 0.493 nan 8.300 nan 0.000 0.593 223 N N 5.284 123.706 118.700 -0.463 0.000 2.727 223 N HA 0.129 4.869 4.740 0.000 0.000 0.252 223 N C 0.844 175.972 175.510 -0.636 0.000 1.283 223 N CA -0.320 52.451 53.050 -0.465 0.000 0.782 223 N CB 0.395 38.482 38.487 -0.667 0.000 1.199 223 N HN 0.875 nan 8.380 nan 0.000 0.520 224 R N 2.096 122.311 120.500 -0.475 0.000 2.115 224 R HA -0.184 4.156 4.340 0.000 0.000 0.239 224 R C 1.555 177.737 176.300 -0.197 0.000 1.133 224 R CA 2.395 58.336 56.100 -0.264 0.000 0.935 224 R CB -0.147 30.182 30.300 0.049 0.000 0.853 224 R HN 0.445 nan 8.270 nan 0.000 0.433 225 A N 0.817 123.513 122.820 -0.206 0.000 1.933 225 A HA -0.200 4.120 4.320 0.000 0.000 0.218 225 A C 2.123 179.662 177.584 -0.076 0.000 1.175 225 A CA 1.725 53.674 52.037 -0.147 0.000 0.628 225 A CB -0.496 18.369 19.000 -0.225 0.000 0.814 225 A HN 0.467 nan 8.150 nan 0.000 0.444 226 K N -0.325 119.959 120.400 -0.193 0.000 2.097 226 K HA -0.027 4.293 4.320 0.000 0.000 0.205 226 K C 1.785 178.302 176.600 -0.139 0.000 1.050 226 K CA 1.162 57.347 56.287 -0.171 0.000 0.938 226 K CB -0.289 32.042 32.500 -0.281 0.000 0.718 226 K HN 0.490 nan 8.250 nan 0.000 0.442 227 L N 0.851 121.973 121.223 -0.170 0.000 2.083 227 L HA -0.176 4.164 4.340 0.000 0.000 0.209 227 L C 2.234 179.101 176.870 -0.006 0.000 1.083 227 L CA 0.887 55.658 54.840 -0.114 0.000 0.752 227 L CB -0.357 41.624 42.059 -0.130 0.000 0.899 227 L HN 0.211 nan 8.230 nan 0.000 0.433 228 L N -0.550 120.715 121.223 0.069 0.000 2.093 228 L HA -0.179 4.161 4.340 0.000 0.000 0.208 228 L C 2.344 179.317 176.870 0.173 0.000 1.085 228 L CA 0.880 55.857 54.840 0.229 0.000 0.755 228 L CB -0.695 41.534 42.059 0.284 0.000 0.904 228 L HN 0.347 nan 8.230 nan 0.000 0.435 229 N N 0.060 118.809 118.700 0.082 0.000 2.120 229 N HA -0.144 4.596 4.740 0.000 0.000 0.188 229 N C 1.937 177.456 175.510 0.015 0.000 1.024 229 N CA 1.165 54.252 53.050 0.060 0.000 0.852 229 N CB -0.455 38.056 38.487 0.040 0.000 1.003 229 N HN 0.081 nan 8.380 nan 0.000 0.424 230 V N 0.941 120.773 119.914 -0.137 0.000 2.287 230 V HA -0.204 3.916 4.120 0.000 0.000 0.248 230 V C 2.435 178.437 176.094 -0.153 0.000 1.053 230 V CA 2.126 64.206 62.300 -0.366 0.000 1.027 230 V CB -1.277 30.212 31.823 -0.557 0.000 0.646 230 V HN 0.366 nan 8.190 nan 0.000 0.447 231 G N -1.024 107.749 108.800 -0.045 0.000 2.440 231 G HA2 -0.333 3.627 3.960 0.000 0.000 0.218 231 G HA3 -0.333 3.627 3.960 0.000 0.000 0.218 231 G C 1.544 176.389 174.900 -0.093 0.000 1.154 231 G CA 1.094 46.178 45.100 -0.026 0.000 0.767 231 G HN 0.504 nan 8.290 nan 0.000 0.552 232 F N 1.141 120.950 119.950 -0.236 0.000 2.046 232 F HA -0.124 4.403 4.527 0.000 0.000 0.297 232 F C 2.831 178.427 175.800 -0.341 0.000 1.123 232 F CA 2.359 60.034 58.000 -0.543 0.000 1.199 232 F CB -0.381 38.008 39.000 -1.019 0.000 0.972 232 F HN 0.271 nan 8.300 nan 0.000 0.474 233 Q N -0.089 119.675 119.800 -0.061 0.000 2.084 233 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 233 Q C 2.068 178.030 176.000 -0.063 0.000 0.978 233 Q CA 1.801 57.583 55.803 -0.035 0.000 0.844 233 Q CB -0.129 28.732 28.738 0.205 0.000 0.898 233 Q HN 0.413 nan 8.270 nan 0.000 0.426 234 E N 0.008 120.180 120.200 -0.047 0.000 2.107 234 E HA -0.103 4.248 4.350 0.000 0.000 0.191 234 E C 1.885 178.424 176.600 -0.102 0.000 0.982 234 E CA 0.967 57.359 56.400 -0.014 0.000 0.809 234 E CB -0.242 29.475 29.700 0.027 0.000 0.756 234 E HN 0.472 nan 8.360 nan 0.000 0.459 235 A N 1.351 123.981 122.820 -0.316 0.000 1.933 235 A HA -0.127 4.193 4.320 0.000 0.000 0.218 235 A C 2.324 179.914 177.584 0.010 0.000 1.175 235 A CA 0.959 52.689 52.037 -0.511 0.000 0.628 235 A CB -0.724 17.714 19.000 -0.937 0.000 0.814 235 A HN 0.186 nan 8.150 nan 0.000 0.444 236 L N -0.827 120.376 121.223 -0.032 0.000 2.265 236 L HA -0.169 4.171 4.340 0.000 0.000 0.215 236 L C 2.216 179.110 176.870 0.040 0.000 1.117 236 L CA 1.238 56.096 54.840 0.030 0.000 0.782 236 L CB -0.276 41.682 42.059 -0.167 0.000 0.914 236 L HN 0.380 nan 8.230 nan 0.000 0.441 237 K N -0.607 119.819 120.400 0.042 0.000 2.366 237 K HA -0.095 4.225 4.320 0.000 0.000 0.198 237 K C 1.101 177.758 176.600 0.095 0.000 1.044 237 K CA 0.658 56.980 56.287 0.059 0.000 0.973 237 K CB 0.076 32.615 32.500 0.064 0.000 0.767 237 K HN 0.228 nan 8.250 nan 0.000 0.475 238 D N -0.945 119.551 120.400 0.161 0.000 2.259 238 D HA 0.009 4.649 4.640 0.000 0.000 0.216 238 D C -0.278 176.137 176.300 0.190 0.000 0.961 238 D CA 0.966 55.089 54.000 0.206 0.000 0.878 238 D CB 0.338 41.363 40.800 0.374 0.000 1.009 238 D HN -0.007 nan 8.370 nan 0.000 0.490 239 Y N -0.069 120.174 120.300 -0.095 0.000 2.656 239 Y HA 0.200 4.750 4.550 0.000 0.000 0.334 239 Y C -1.483 174.199 175.900 -0.364 0.000 1.179 239 Y CA -1.211 56.690 58.100 -0.332 0.000 1.050 239 Y CB 1.373 39.441 38.460 -0.655 0.000 1.308 239 Y HN -0.332 nan 8.280 nan 0.000 0.456 240 D N 3.510 123.434 120.400 -0.794 0.000 2.688 240 D HA 0.110 4.751 4.640 0.000 0.000 0.228 240 D C -0.851 175.132 176.300 -0.529 0.000 1.116 240 D CA 0.510 54.189 54.000 -0.535 0.000 1.023 240 D CB -0.758 39.778 40.800 -0.439 0.000 1.100 240 D HN 0.333 nan 8.370 nan 0.000 0.487 241 Y N 0.295 120.472 120.300 -0.205 0.000 2.497 241 Y HA 0.031 4.581 4.550 0.000 0.000 0.334 241 Y C 2.164 177.947 175.900 -0.194 0.000 1.199 241 Y CA 0.023 57.987 58.100 -0.226 0.000 1.425 241 Y CB 0.808 39.006 38.460 -0.436 0.000 1.291 241 Y HN 0.062 nan 8.280 nan 0.000 0.562 242 T N -2.473 112.074 114.554 -0.012 0.000 3.091 242 T HA 0.228 4.578 4.350 0.000 0.000 0.277 242 T C -0.290 174.461 174.700 0.085 0.000 0.996 242 T CA -0.313 61.836 62.100 0.081 0.000 0.897 242 T CB -0.359 68.545 68.868 0.060 0.000 1.109 242 T HN 0.570 nan 8.240 nan 0.000 0.534 243 c N 1.188 119.684 118.600 -0.174 0.000 2.686 243 c HA 0.814 5.384 4.570 0.000 0.000 0.318 243 c C -2.099 171.643 174.090 -0.580 0.000 1.160 243 c CA -1.193 55.068 56.329 -0.113 0.000 1.396 243 c CB 0.159 42.675 42.510 0.009 0.000 1.924 243 c HN 0.475 nan 8.230 nan 0.000 0.471 244 F N 4.719 124.644 119.950 -0.043 0.000 2.507 244 F HA 0.566 5.093 4.527 0.000 0.000 0.328 244 F C 0.080 175.620 175.800 -0.433 0.000 1.136 244 F CA -0.714 57.086 58.000 -0.334 0.000 0.930 244 F CB 1.920 40.647 39.000 -0.455 0.000 1.166 244 F HN 0.325 nan 8.300 nan 0.000 0.436 245 V N 4.409 124.126 119.914 -0.328 0.000 2.394 245 V HA 0.352 4.472 4.120 0.000 0.000 0.282 245 V C -0.610 175.287 176.094 -0.328 0.000 1.031 245 V CA -0.755 61.423 62.300 -0.204 0.000 0.881 245 V CB 1.056 32.847 31.823 -0.053 0.000 0.982 245 V HN 0.472 nan 8.190 nan 0.000 0.451 246 F N 3.259 123.292 119.950 0.139 0.000 2.388 246 F HA 0.587 5.114 4.527 0.000 0.000 0.358 246 F C 0.508 176.352 175.800 0.075 0.000 1.122 246 F CA -0.164 57.919 58.000 0.138 0.000 1.056 246 F CB 1.842 40.965 39.000 0.207 0.000 1.155 246 F HN 0.427 nan 8.300 nan 0.000 0.461 247 S N 2.775 118.607 115.700 0.221 0.000 2.557 247 S HA 0.385 4.855 4.470 0.000 0.000 0.291 247 S C -0.823 173.871 174.600 0.157 0.000 1.116 247 S CA -0.970 57.356 58.200 0.210 0.000 0.992 247 S CB 0.707 64.129 63.200 0.368 0.000 1.028 247 S HN 0.483 nan 8.310 nan 0.000 0.484 248 D N 2.562 123.068 120.400 0.177 0.000 2.378 248 D HA 0.024 4.664 4.640 0.000 0.000 0.238 248 D C 1.307 177.684 176.300 0.128 0.000 1.180 248 D CA -0.116 53.980 54.000 0.160 0.000 0.895 248 D CB 1.179 42.095 40.800 0.194 0.000 1.192 248 D HN 0.321 nan 8.370 nan 0.000 0.438 249 V N 1.038 120.998 119.914 0.077 0.000 3.041 249 V HA -0.164 3.956 4.120 0.000 0.000 0.260 249 V C 0.652 176.856 176.094 0.183 0.000 1.105 249 V CA 1.473 63.787 62.300 0.024 0.000 1.125 249 V CB -0.321 31.565 31.823 0.104 0.000 0.730 249 V HN 0.496 nan 8.190 nan 0.000 0.479 250 D N -0.826 119.639 120.400 0.110 0.000 2.463 250 D HA 0.172 4.812 4.640 0.000 0.000 0.224 250 D C 0.035 176.306 176.300 -0.049 0.000 1.174 250 D CA -0.050 53.874 54.000 -0.127 0.000 0.829 250 D CB -0.255 40.282 40.800 -0.439 0.000 0.993 250 D HN 0.385 nan 8.370 nan 0.000 0.497 251 L N 0.900 122.249 121.223 0.210 0.000 2.333 251 L HA 0.467 4.808 4.340 0.000 0.000 0.280 251 L C -0.738 176.265 176.870 0.222 0.000 1.004 251 L CA -0.912 54.057 54.840 0.215 0.000 0.820 251 L CB 1.896 44.108 42.059 0.255 0.000 1.247 251 L HN -0.052 nan 8.230 nan 0.000 0.416 252 I N 4.988 125.635 120.570 0.129 0.000 2.418 252 I HA 0.378 4.549 4.170 0.000 0.000 0.287 252 I C -2.256 173.851 176.117 -0.017 0.000 1.008 252 I CA -2.299 59.007 61.300 0.011 0.000 1.104 252 I CB 1.886 39.882 38.000 -0.007 0.000 1.264 252 I HN 0.294 nan 8.210 nan 0.000 0.438 253 P HA 0.271 nan 4.420 nan 0.000 0.275 253 P C 0.083 177.329 177.300 -0.090 0.000 1.227 253 P CA -0.319 62.777 63.100 -0.008 0.000 0.781 253 P CB 1.288 33.012 31.700 0.040 0.000 0.906 254 M N 0.661 120.229 119.600 -0.053 0.000 2.441 254 M HA 0.103 4.584 4.480 0.000 0.000 0.244 254 M C 0.719 176.971 176.300 -0.081 0.000 1.122 254 M CA 0.513 55.761 55.300 -0.087 0.000 1.041 254 M CB 0.009 32.578 32.600 -0.052 0.000 1.438 254 M HN 0.340 nan 8.290 nan 0.000 0.484 255 N N 1.034 119.702 118.700 -0.054 0.000 2.480 255 N HA 0.052 4.792 4.740 0.000 0.000 0.289 255 N C -0.719 174.780 175.510 -0.017 0.000 1.073 255 N CA -0.075 52.938 53.050 -0.062 0.000 0.885 255 N CB 1.415 39.865 38.487 -0.063 0.000 1.421 255 N HN 0.058 nan 8.380 nan 0.000 0.503 256 D N 1.682 122.072 120.400 -0.017 0.000 2.392 256 D HA -0.106 4.534 4.640 0.000 0.000 0.228 256 D C 0.658 177.060 176.300 0.169 0.000 1.003 256 D CA 0.984 55.002 54.000 0.030 0.000 0.917 256 D CB -0.417 40.381 40.800 -0.004 0.000 0.890 256 D HN 0.645 nan 8.370 nan 0.000 0.532 257 H N -0.835 118.239 119.070 0.007 0.000 2.555 257 H HA 0.035 4.591 4.556 0.000 0.000 0.269 257 H C 0.270 175.636 175.328 0.063 0.000 0.988 257 H CA -0.117 55.951 56.048 0.033 0.000 1.178 257 H CB 0.211 29.989 29.762 0.028 0.000 1.373 257 H HN 0.006 nan 8.280 nan 0.000 0.588 258 N N 1.715 120.527 118.700 0.186 0.000 2.448 258 N HA 0.084 4.824 4.740 0.000 0.000 0.250 258 N C -0.741 174.915 175.510 0.244 0.000 1.136 258 N CA -0.180 52.974 53.050 0.174 0.000 0.953 258 N CB 0.292 38.874 38.487 0.158 0.000 1.251 258 N HN 0.167 nan 8.380 nan 0.000 0.502 259 A N 3.832 126.791 122.820 0.231 0.000 2.522 259 A HA 0.055 4.375 4.320 0.000 0.000 0.256 259 A C -0.424 177.326 177.584 0.277 0.000 1.086 259 A CA 0.081 52.263 52.037 0.242 0.000 0.763 259 A CB -0.288 18.861 19.000 0.248 0.000 1.024 259 A HN 0.660 nan 8.150 nan 0.000 0.502 260 Y N 2.934 123.229 120.300 -0.007 0.000 2.903 260 Y HA 0.347 4.897 4.550 0.000 0.000 0.387 260 Y C 0.820 176.700 175.900 -0.034 0.000 1.189 260 Y CA -0.184 57.910 58.100 -0.011 0.000 1.856 260 Y CB -0.390 38.031 38.460 -0.066 0.000 1.917 260 Y HN 0.877 nan 8.280 nan 0.000 0.448 261 R N -2.075 118.450 120.500 0.042 0.000 2.844 261 R HA 0.700 5.040 4.340 0.000 0.000 0.264 261 R C -1.508 174.805 176.300 0.021 0.000 1.077 261 R CA -0.794 55.262 56.100 -0.072 0.000 0.953 261 R CB -0.023 30.023 30.300 -0.422 0.000 1.272 261 R HN 0.039 nan 8.270 nan 0.000 0.447 262 c N 0.292 118.875 118.600 -0.030 0.000 2.382 262 c HA 0.767 5.337 4.570 0.000 0.000 0.363 262 c C -0.474 173.556 174.090 -0.101 0.000 1.213 262 c CA -0.124 56.271 56.329 0.109 0.000 2.363 262 c CB -0.265 42.337 42.510 0.153 0.000 2.397 262 c HN 0.530 nan 8.230 nan 0.000 0.573 263 F N 0.009 120.022 119.950 0.105 0.000 2.679 263 F HA 0.375 4.902 4.527 0.000 0.000 0.341 263 F C 1.568 177.429 175.800 0.101 0.000 1.095 263 F CA -0.544 57.515 58.000 0.098 0.000 1.004 263 F CB 0.847 39.897 39.000 0.083 0.000 1.388 263 F HN 0.579 nan 8.300 nan 0.000 0.505 264 S N -0.916 114.951 115.700 0.277 0.000 2.442 264 S HA -0.007 4.463 4.470 0.000 0.000 0.236 264 S C 0.338 175.036 174.600 0.162 0.000 1.007 264 S CA 0.757 59.063 58.200 0.176 0.000 0.965 264 S CB -0.242 63.041 63.200 0.138 0.000 0.773 264 S HN 0.523 nan 8.310 nan 0.000 0.504 265 Q N 1.167 121.084 119.800 0.194 0.000 2.433 265 Q HA 0.524 4.864 4.340 0.000 0.000 0.279 265 Q C -3.010 173.096 176.000 0.178 0.000 1.105 265 Q CA -2.607 53.278 55.803 0.136 0.000 0.815 265 Q CB 1.632 30.421 28.738 0.086 0.000 1.403 265 Q HN 0.115 nan 8.270 nan 0.000 0.435 266 P HA 0.019 nan 4.420 nan 0.000 0.264 266 P C -0.399 177.064 177.300 0.272 0.000 1.183 266 P CA 0.058 63.293 63.100 0.225 0.000 0.763 266 P CB 0.571 32.338 31.700 0.112 0.000 0.807 267 R N 2.407 123.107 120.500 0.334 0.000 2.338 267 R HA 0.326 4.666 4.340 0.000 0.000 0.317 267 R C -0.652 175.787 176.300 0.232 0.000 0.968 267 R CA -0.666 55.559 56.100 0.208 0.000 0.849 267 R CB 0.001 30.389 30.300 0.146 0.000 1.128 267 R HN 0.481 nan 8.270 nan 0.000 0.448 268 H N 4.509 123.623 119.070 0.073 0.000 2.594 268 H HA 0.306 4.863 4.556 0.000 0.000 0.304 268 H C 0.363 175.608 175.328 -0.138 0.000 1.068 268 H CA -0.387 55.591 56.048 -0.117 0.000 1.308 268 H CB 0.645 30.418 29.762 0.017 0.000 1.409 268 H HN 0.757 nan 8.280 nan 0.000 0.460 269 I N 2.154 122.478 120.570 -0.409 0.000 2.810 269 I HA -0.052 4.119 4.170 0.000 0.000 0.262 269 I C 0.870 176.771 176.117 -0.359 0.000 1.131 269 I CA 0.475 61.562 61.300 -0.355 0.000 1.453 269 I CB 0.071 37.840 38.000 -0.386 0.000 1.161 269 I HN 0.545 nan 8.210 nan 0.000 0.444 270 S N 1.837 117.276 115.700 -0.435 0.000 4.120 270 S HA 0.152 4.622 4.470 0.000 0.000 0.196 270 S C 1.143 175.589 174.600 -0.256 0.000 1.447 270 S CA -0.427 57.649 58.200 -0.207 0.000 0.939 270 S CB -0.300 62.881 63.200 -0.031 0.000 1.496 270 S HN 0.279 nan 8.310 nan 0.000 0.460 271 V N -1.464 118.299 119.914 -0.251 0.000 2.719 271 V HA 0.440 4.560 4.120 0.000 0.000 0.252 271 V C 1.020 177.151 176.094 0.061 0.000 1.065 271 V CA 0.800 63.039 62.300 -0.102 0.000 1.086 271 V CB -0.854 30.927 31.823 -0.071 0.000 0.700 271 V HN 0.842 nan 8.190 nan 0.000 0.467 272 A N 0.798 123.659 122.820 0.069 0.000 3.030 272 A HA 0.749 5.069 4.320 0.000 0.000 0.335 272 A C -0.177 177.459 177.584 0.087 0.000 1.089 272 A CA -0.493 51.614 52.037 0.118 0.000 0.807 272 A CB 0.005 19.100 19.000 0.159 0.000 1.099 272 A HN 0.420 nan 8.150 nan 0.000 0.474 273 M N 1.425 121.053 119.600 0.046 0.000 2.217 273 M HA 0.147 4.627 4.480 0.000 0.000 0.354 273 M C 1.101 177.140 176.300 -0.434 0.000 1.225 273 M CA -0.421 54.820 55.300 -0.098 0.000 1.137 273 M CB 0.897 33.472 32.600 -0.042 0.000 1.576 273 M HN 0.722 nan 8.290 nan 0.000 0.461 274 D N 2.529 122.544 120.400 -0.642 0.000 2.149 274 D HA -0.246 4.394 4.640 0.000 0.000 0.198 274 D C 1.297 177.182 176.300 -0.693 0.000 0.990 274 D CA 1.727 55.030 54.000 -1.161 0.000 0.839 274 D CB -0.455 39.947 40.800 -0.662 0.000 0.948 274 D HN 0.712 nan 8.370 nan 0.000 0.460 275 K N -0.259 119.817 120.400 -0.539 0.000 2.515 275 K HA -0.047 4.274 4.320 0.000 0.000 0.196 275 K C 0.754 177.031 176.600 -0.539 0.000 1.038 275 K CA 0.640 56.590 56.287 -0.560 0.000 0.967 275 K CB -0.504 31.554 32.500 -0.737 0.000 0.780 275 K HN 0.244 nan 8.250 nan 0.000 0.483 276 F N 0.837 120.619 119.950 -0.279 0.000 2.708 276 F HA 0.318 4.845 4.527 0.000 0.000 0.300 276 F C 0.817 176.506 175.800 -0.184 0.000 1.118 276 F CA -0.383 57.487 58.000 -0.217 0.000 1.307 276 F CB 1.334 40.194 39.000 -0.234 0.000 0.986 276 F HN 0.242 nan 8.300 nan 0.000 0.522 277 G N 0.145 108.883 108.800 -0.104 0.000 2.176 277 G HA2 -0.361 3.599 3.960 0.000 0.000 0.252 277 G HA3 -0.361 3.599 3.960 0.000 0.000 0.252 277 G C 0.280 175.245 174.900 0.109 0.000 1.024 277 G CA -0.010 45.084 45.100 -0.011 0.000 0.755 277 G HN 0.474 nan 8.290 nan 0.000 0.507 278 F N -1.502 118.479 119.950 0.053 0.000 3.080 278 F HA -0.204 4.323 4.527 0.000 0.000 0.292 278 F C 1.119 176.947 175.800 0.045 0.000 0.891 278 F CA 1.734 59.758 58.000 0.041 0.000 1.086 278 F CB -1.997 37.011 39.000 0.015 0.000 1.095 278 F HN 1.354 nan 8.300 nan 0.000 0.633 279 S N -1.900 113.880 115.700 0.134 0.000 2.672 279 S HA 0.806 5.276 4.470 0.000 0.000 0.271 279 S C -0.600 174.024 174.600 0.041 0.000 1.171 279 S CA -1.481 56.775 58.200 0.093 0.000 0.817 279 S CB 1.642 64.887 63.200 0.074 0.000 1.150 279 S HN 0.224 nan 8.310 nan 0.000 0.478 280 L N 2.159 123.380 121.223 -0.003 0.000 2.416 280 L HA 0.343 4.683 4.340 0.000 0.000 0.272 280 L C -1.025 175.671 176.870 -0.290 0.000 1.161 280 L CA -1.759 53.014 54.840 -0.111 0.000 0.845 280 L CB 0.651 42.682 42.059 -0.046 0.000 1.119 280 L HN 0.653 nan 8.230 nan 0.000 0.464 281 P HA -0.104 nan 4.420 nan 0.000 0.221 281 P C -0.767 176.423 177.300 -0.183 0.000 1.150 281 P CA 1.276 64.007 63.100 -0.616 0.000 0.800 281 P CB 0.129 31.049 31.700 -1.300 0.000 0.787 282 Y N -4.781 115.350 120.300 -0.282 0.000 2.592 282 Y HA 0.390 4.940 4.550 0.000 0.000 0.334 282 Y C 1.074 176.909 175.900 -0.108 0.000 1.136 282 Y CA -1.280 56.723 58.100 -0.161 0.000 1.042 282 Y CB 0.235 38.600 38.460 -0.159 0.000 1.325 282 Y HN -0.288 nan 8.280 nan 0.000 0.457 283 V N -1.254 118.668 119.914 0.013 0.000 2.594 283 V HA -0.185 3.935 4.120 0.000 0.000 0.253 283 V C 0.941 176.951 176.094 -0.140 0.000 1.069 283 V CA 2.000 64.274 62.300 -0.044 0.000 1.082 283 V CB -0.630 31.197 31.823 0.006 0.000 0.680 283 V HN 0.927 nan 8.190 nan 0.000 0.469 284 Q N -0.834 118.835 119.800 -0.217 0.000 2.280 284 Q HA 0.203 4.543 4.340 0.000 0.000 0.201 284 Q C 0.087 175.635 176.000 -0.752 0.000 0.890 284 Q CA -0.434 54.942 55.803 -0.712 0.000 0.947 284 Q CB 0.179 28.325 28.738 -0.988 0.000 1.081 284 Q HN 0.771 nan 8.270 nan 0.000 0.502 285 Y N 0.212 119.963 120.300 -0.916 0.000 2.632 285 Y HA -0.082 4.468 4.550 0.000 0.000 0.329 285 Y C -0.128 175.360 175.900 -0.686 0.000 1.174 285 Y CA 0.038 57.511 58.100 -1.046 0.000 1.469 285 Y CB 0.184 37.873 38.460 -1.286 0.000 1.242 285 Y HN 0.056 nan 8.280 nan 0.000 0.540 286 F N 5.284 124.494 119.950 -1.234 0.000 2.791 286 F HA 0.493 5.020 4.527 0.000 0.000 0.316 286 F C 0.608 175.827 175.800 -0.968 0.000 1.134 286 F CA -0.444 56.858 58.000 -1.163 0.000 1.222 286 F CB -0.067 38.631 39.000 -0.503 0.000 1.034 286 F HN 0.601 nan 8.300 nan 0.000 0.516 287 G N -0.492 107.417 108.800 -1.485 0.000 2.535 287 G HA2 0.482 4.442 3.960 0.000 0.000 0.303 287 G HA3 0.482 4.442 3.960 0.000 0.000 0.303 287 G C 0.679 175.396 174.900 -0.305 0.000 1.237 287 G CA 0.083 44.740 45.100 -0.738 0.000 0.986 287 G HN 0.808 nan 8.290 nan 0.000 0.494 288 G N -1.852 106.935 108.800 -0.022 0.000 4.315 288 G HA2 -0.134 3.826 3.960 0.000 0.000 0.280 288 G HA3 -0.134 3.826 3.960 0.000 0.000 0.280 288 G C -0.117 174.809 174.900 0.044 0.000 1.649 288 G CA 0.519 45.687 45.100 0.112 0.000 1.108 288 G HN 1.702 nan 8.290 nan 0.000 0.667 289 V N 1.678 121.572 119.914 -0.034 0.000 2.577 289 V HA 0.769 4.890 4.120 0.000 0.000 0.303 289 V C 0.119 176.093 176.094 -0.199 0.000 1.042 289 V CA 0.295 62.552 62.300 -0.073 0.000 0.872 289 V CB 1.517 33.294 31.823 -0.076 0.000 0.998 289 V HN 1.775 nan 8.190 nan 0.000 0.423 290 S N 2.868 118.483 115.700 -0.142 0.000 2.638 290 S HA 0.977 5.447 4.470 0.000 0.000 0.274 290 S C -0.834 173.813 174.600 0.079 0.000 1.157 290 S CA -0.365 57.740 58.200 -0.158 0.000 0.826 290 S CB 2.340 65.207 63.200 -0.554 0.000 1.139 290 S HN 1.673 nan 8.310 nan 0.000 0.474 291 A N 0.830 123.753 122.820 0.173 0.000 2.374 291 A HA 0.801 5.121 4.320 0.000 0.000 0.305 291 A C -1.696 176.126 177.584 0.396 0.000 1.053 291 A CA -0.559 51.625 52.037 0.246 0.000 0.726 291 A CB 0.890 19.980 19.000 0.150 0.000 1.229 291 A HN 0.704 nan 8.150 nan 0.000 0.431 292 L N 1.773 123.288 121.223 0.487 0.000 2.386 292 L HA 0.575 4.915 4.340 0.000 0.000 0.271 292 L C 0.849 178.001 176.870 0.470 0.000 0.993 292 L CA -0.094 55.050 54.840 0.507 0.000 0.819 292 L CB 2.060 44.510 42.059 0.651 0.000 1.294 292 L HN 0.843 nan 8.230 nan 0.000 0.414 293 S N 1.464 117.390 115.700 0.377 0.000 2.600 293 S HA 0.194 4.664 4.470 0.000 0.000 0.265 293 S C 1.158 176.033 174.600 0.459 0.000 1.325 293 S CA -0.244 58.169 58.200 0.355 0.000 1.002 293 S CB 0.763 64.114 63.200 0.250 0.000 0.921 293 S HN 0.703 nan 8.310 nan 0.000 0.554 294 K N 0.186 120.889 120.400 0.505 0.000 2.044 294 K HA -0.240 4.080 4.320 0.000 0.000 0.210 294 K C 2.266 179.090 176.600 0.372 0.000 1.049 294 K CA 1.851 58.474 56.287 0.560 0.000 0.927 294 K CB -0.360 32.434 32.500 0.490 0.000 0.713 294 K HN 0.653 nan 8.250 nan 0.000 0.443 295 Q N 0.981 120.941 119.800 0.265 0.000 2.124 295 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 295 Q C 1.887 177.979 176.000 0.153 0.000 0.977 295 Q CA 1.772 57.683 55.803 0.181 0.000 0.850 295 Q CB -0.047 28.773 28.738 0.135 0.000 0.901 295 Q HN 0.411 nan 8.270 nan 0.000 0.429 296 Q N -1.342 118.569 119.800 0.185 0.000 2.084 296 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 296 Q C 1.780 177.844 176.000 0.107 0.000 0.978 296 Q CA 1.533 57.422 55.803 0.143 0.000 0.844 296 Q CB -0.258 28.594 28.738 0.190 0.000 0.898 296 Q HN 0.421 nan 8.270 nan 0.000 0.426 297 F N 0.794 120.735 119.950 -0.015 0.000 2.102 297 F HA -0.181 4.346 4.527 0.000 0.000 0.298 297 F C 1.717 177.332 175.800 -0.309 0.000 1.105 297 F CA 1.213 59.070 58.000 -0.239 0.000 1.239 297 F CB -0.028 38.701 39.000 -0.452 0.000 0.991 297 F HN -0.022 nan 8.300 nan 0.000 0.474 298 L N -0.617 120.610 121.223 0.007 0.000 2.083 298 L HA -0.242 4.098 4.340 0.000 0.000 0.209 298 L C 2.299 179.104 176.870 -0.108 0.000 1.083 298 L CA 1.738 56.548 54.840 -0.051 0.000 0.752 298 L CB -1.178 40.937 42.059 0.092 0.000 0.899 298 L HN 0.140 nan 8.230 nan 0.000 0.433 299 T N 0.677 115.191 114.554 -0.066 0.000 2.803 299 T HA -0.136 4.214 4.350 0.000 0.000 0.269 299 T C 1.558 176.191 174.700 -0.112 0.000 1.052 299 T CA 1.452 63.514 62.100 -0.063 0.000 1.136 299 T CB -0.231 68.621 68.868 -0.027 0.000 0.864 299 T HN 0.485 nan 8.240 nan 0.000 0.467 300 I N -0.988 119.466 120.570 -0.193 0.000 3.861 300 I HA 0.391 4.561 4.170 0.000 0.000 0.329 300 I C 0.489 176.441 176.117 -0.275 0.000 1.321 300 I CA -0.252 60.922 61.300 -0.210 0.000 1.126 300 I CB -0.461 37.404 38.000 -0.225 0.000 1.018 300 I HN 0.008 nan 8.210 nan 0.000 0.407 301 N N 2.350 120.868 118.700 -0.304 0.000 2.754 301 N HA -0.154 4.586 4.740 0.000 0.000 0.248 301 N C 0.595 175.796 175.510 -0.515 0.000 1.093 301 N CA 0.988 53.856 53.050 -0.303 0.000 0.699 301 N CB -1.240 37.146 38.487 -0.168 0.000 1.016 301 N HN 1.016 nan 8.380 nan 0.000 0.552 302 G N -1.447 106.731 108.800 -1.037 0.000 2.575 302 G HA2 -0.274 3.686 3.960 0.000 0.000 0.267 302 G HA3 -0.274 3.686 3.960 0.000 0.000 0.267 302 G C -0.167 174.209 174.900 -0.875 0.000 1.264 302 G CA 0.209 44.198 45.100 -1.851 0.000 0.935 302 G HN 0.409 nan 8.290 nan 0.000 0.568 303 F N 2.493 122.071 119.950 -0.621 0.000 2.440 303 F HA 0.603 5.130 4.527 0.000 0.000 0.328 303 F C -1.231 174.421 175.800 -0.246 0.000 1.070 303 F CA -2.385 55.384 58.000 -0.384 0.000 1.011 303 F CB 0.807 39.610 39.000 -0.328 0.000 1.226 303 F HN 0.339 nan 8.300 nan 0.000 0.491 304 P HA 0.071 nan 4.420 nan 0.000 0.269 304 P C -0.340 176.965 177.300 0.008 0.000 1.209 304 P CA 0.002 63.125 63.100 0.040 0.000 0.776 304 P CB 1.051 32.843 31.700 0.154 0.000 0.876 305 N N 1.561 120.252 118.700 -0.016 0.000 2.254 305 N HA -0.026 4.714 4.740 0.000 0.000 0.190 305 N C 0.579 175.936 175.510 -0.255 0.000 1.107 305 N CA 0.352 53.332 53.050 -0.117 0.000 0.869 305 N CB -0.155 38.306 38.487 -0.043 0.000 0.983 305 N HN 0.522 nan 8.380 nan 0.000 0.487 306 N N -0.366 118.249 118.700 -0.141 0.000 2.321 306 N HA -0.016 4.724 4.740 0.000 0.000 0.242 306 N C -0.968 174.335 175.510 -0.346 0.000 1.141 306 N CA -0.350 52.577 53.050 -0.205 0.000 0.864 306 N CB -0.791 37.689 38.487 -0.011 0.000 1.100 306 N HN 0.019 nan 8.380 nan 0.000 0.510 307 Y N 0.662 120.709 120.300 -0.422 0.000 2.594 307 Y HA 0.345 4.896 4.550 0.000 0.000 0.342 307 Y C -0.554 175.135 175.900 -0.352 0.000 1.010 307 Y CA -0.910 57.027 58.100 -0.271 0.000 1.270 307 Y CB 0.141 38.462 38.460 -0.231 0.000 1.125 307 Y HN 0.045 nan 8.280 nan 0.000 0.513 308 W N 2.561 123.894 121.300 0.055 0.000 2.433 308 W HA 0.603 5.264 4.660 0.000 0.000 0.315 308 W C 0.517 177.104 176.519 0.113 0.000 1.087 308 W CA -0.225 57.163 57.345 0.070 0.000 1.205 308 W CB 1.420 30.904 29.460 0.041 0.000 1.288 308 W HN 0.841 nan 8.180 nan 0.000 0.504 309 G N 1.837 110.864 108.800 0.378 0.000 2.757 309 G HA2 -0.272 3.688 3.960 0.000 0.000 0.638 309 G HA3 -0.272 3.688 3.960 0.000 0.000 0.638 309 G C -1.311 173.790 174.900 0.335 0.000 1.344 309 G CA -1.105 44.206 45.100 0.351 0.000 0.855 309 G HN 0.744 nan 8.290 nan 0.000 0.537 310 W N 1.203 122.604 121.300 0.168 0.000 2.210 310 W HA 0.516 5.176 4.660 0.000 0.000 0.330 310 W C 0.836 177.413 176.519 0.098 0.000 1.334 310 W CA 1.983 59.410 57.345 0.137 0.000 1.227 310 W CB 0.517 30.046 29.460 0.115 0.000 1.178 310 W HN 2.359 nan 8.180 nan 0.000 0.560 311 G N 3.220 111.505 108.800 -0.857 0.000 2.788 311 G HA2 0.390 4.351 3.960 0.000 0.000 0.686 311 G HA3 0.390 4.351 3.960 0.000 0.000 0.686 311 G C 0.498 175.140 174.900 -0.429 0.000 1.147 311 G CA -0.004 44.514 45.100 -0.969 0.000 0.755 311 G HN 2.066 nan 8.290 nan 0.000 0.634 312 G N 0.711 109.240 108.800 -0.453 0.000 2.347 312 G HA2 -0.218 3.742 3.960 0.000 0.000 0.247 312 G HA3 -0.218 3.742 3.960 0.000 0.000 0.247 312 G C 1.425 176.011 174.900 -0.523 0.000 1.037 312 G CA 1.517 46.434 45.100 -0.304 0.000 0.622 312 G HN 2.251 nan 8.290 nan 0.000 0.521 313 E N 2.066 121.841 120.200 -0.708 0.000 2.153 313 E HA -0.149 4.201 4.350 0.000 0.000 0.194 313 E C 1.775 177.956 176.600 -0.698 0.000 0.988 313 E CA 2.026 57.778 56.400 -1.080 0.000 0.811 313 E CB -0.617 28.636 29.700 -0.744 0.000 0.746 313 E HN 0.594 nan 8.360 nan 0.000 0.466 314 D N 1.191 121.300 120.400 -0.485 0.000 2.183 314 D HA -0.169 4.471 4.640 0.000 0.000 0.203 314 D C 1.277 177.430 176.300 -0.244 0.000 0.969 314 D CA 0.887 54.669 54.000 -0.363 0.000 0.842 314 D CB -0.499 40.113 40.800 -0.313 0.000 0.957 314 D HN 0.120 nan 8.370 nan 0.000 0.484 315 D N 0.861 121.125 120.400 -0.225 0.000 2.144 315 D HA -0.150 4.490 4.640 0.000 0.000 0.200 315 D C 1.688 177.910 176.300 -0.131 0.000 0.978 315 D CA 0.816 54.748 54.000 -0.113 0.000 0.833 315 D CB -0.233 40.520 40.800 -0.079 0.000 0.961 315 D HN 0.330 nan 8.370 nan 0.000 0.470 316 D N 0.860 121.093 120.400 -0.278 0.000 2.117 316 D HA -0.125 4.515 4.640 0.000 0.000 0.197 316 D C 2.284 178.415 176.300 -0.282 0.000 0.987 316 D CA 0.582 54.426 54.000 -0.261 0.000 0.829 316 D CB 0.065 40.602 40.800 -0.438 0.000 0.961 316 D HN 0.188 nan 8.370 nan 0.000 0.460 317 I N 0.221 120.583 120.570 -0.347 0.000 2.226 317 I HA -0.232 3.938 4.170 0.000 0.000 0.245 317 I C 2.420 178.316 176.117 -0.369 0.000 1.100 317 I CA 0.662 61.751 61.300 -0.351 0.000 1.374 317 I CB -0.416 37.289 38.000 -0.491 0.000 1.057 317 I HN 0.008 nan 8.210 nan 0.000 0.413 318 F N 2.419 122.084 119.950 -0.475 0.000 2.095 318 F HA -0.287 4.240 4.527 0.000 0.000 0.298 318 F C 2.316 177.786 175.800 -0.550 0.000 1.104 318 F CA 1.862 59.512 58.000 -0.583 0.000 1.232 318 F CB -0.434 38.321 39.000 -0.408 0.000 0.987 318 F HN 0.072 nan 8.300 nan 0.000 0.475 319 N N 0.787 119.227 118.700 -0.433 0.000 2.069 319 N HA -0.178 4.562 4.740 0.000 0.000 0.191 319 N C 1.928 176.704 175.510 -1.223 0.000 1.031 319 N CA 1.673 54.178 53.050 -0.909 0.000 0.852 319 N CB -0.535 37.558 38.487 -0.658 0.000 1.018 319 N HN 0.390 nan 8.380 nan 0.000 0.423 320 R N 0.523 120.629 120.500 -0.656 0.000 2.083 320 R HA -0.039 4.301 4.340 0.000 0.000 0.237 320 R C 2.324 178.393 176.300 -0.386 0.000 1.137 320 R CA 0.947 56.811 56.100 -0.393 0.000 0.951 320 R CB -0.586 29.573 30.300 -0.236 0.000 0.851 320 R HN 0.232 nan 8.270 nan 0.000 0.434 321 L N 0.185 121.119 121.223 -0.481 0.000 2.017 321 L HA -0.187 4.153 4.340 0.000 0.000 0.208 321 L C 2.461 179.075 176.870 -0.428 0.000 1.073 321 L CA 1.094 55.676 54.840 -0.430 0.000 0.745 321 L CB -0.497 41.232 42.059 -0.549 0.000 0.894 321 L HN 0.033 nan 8.230 nan 0.000 0.432 322 V N -0.608 118.920 119.914 -0.643 0.000 2.358 322 V HA -0.277 3.843 4.120 0.000 0.000 0.246 322 V C 2.218 178.226 176.094 -0.142 0.000 1.047 322 V CA 1.789 63.802 62.300 -0.479 0.000 1.035 322 V CB -0.618 30.803 31.823 -0.670 0.000 0.658 322 V HN 0.318 nan 8.190 nan 0.000 0.452 323 F N -0.481 119.342 119.950 -0.212 0.000 2.269 323 F HA -0.103 4.424 4.527 0.000 0.000 0.301 323 F C 2.224 177.953 175.800 -0.118 0.000 1.082 323 F CA 0.451 58.368 58.000 -0.137 0.000 1.360 323 F CB -0.063 38.867 39.000 -0.115 0.000 1.041 323 F HN 0.053 nan 8.300 nan 0.000 0.512 324 R N 0.612 121.131 120.500 0.031 0.000 2.391 324 R HA 0.160 4.500 4.340 0.000 0.000 0.249 324 R C 1.197 177.478 176.300 -0.032 0.000 0.957 324 R CA 0.561 56.656 56.100 -0.010 0.000 1.093 324 R CB -0.352 29.923 30.300 -0.043 0.000 1.156 324 R HN 0.357 nan 8.270 nan 0.000 0.526 325 G N 1.028 109.806 108.800 -0.036 0.000 2.143 325 G HA2 -0.297 3.663 3.960 0.000 0.000 0.249 325 G HA3 -0.297 3.663 3.960 0.000 0.000 0.249 325 G C 0.204 175.067 174.900 -0.062 0.000 0.981 325 G CA 0.334 45.410 45.100 -0.040 0.000 0.665 325 G HN 0.254 nan 8.290 nan 0.000 0.528 326 M N 0.197 119.732 119.600 -0.108 0.000 2.613 326 M HA 0.662 5.142 4.480 0.000 0.000 0.301 326 M C 0.380 176.588 176.300 -0.153 0.000 1.205 326 M CA -0.449 54.786 55.300 -0.109 0.000 0.950 326 M CB 1.942 34.474 32.600 -0.114 0.000 1.585 326 M HN 0.069 nan 8.290 nan 0.000 0.490 327 S N 0.848 116.485 115.700 -0.105 0.000 2.599 327 S HA 0.615 5.085 4.470 0.000 0.000 0.294 327 S C -0.808 173.751 174.600 -0.068 0.000 1.094 327 S CA -0.775 57.367 58.200 -0.096 0.000 0.931 327 S CB 1.389 64.569 63.200 -0.033 0.000 1.093 327 S HN 0.392 nan 8.310 nan 0.000 0.488 328 I N 2.513 123.061 120.570 -0.035 0.000 2.416 328 I HA 0.279 4.449 4.170 0.000 0.000 0.288 328 I C 0.737 176.896 176.117 0.069 0.000 1.051 328 I CA -0.040 61.286 61.300 0.043 0.000 1.375 328 I CB 0.723 38.799 38.000 0.128 0.000 1.407 328 I HN 0.498 nan 8.210 nan 0.000 0.516 329 S N 8.017 123.755 115.700 0.064 0.000 2.541 329 S HA 0.665 5.135 4.470 0.000 0.000 0.283 329 S C -0.240 174.329 174.600 -0.052 0.000 1.196 329 S CA -0.572 57.614 58.200 -0.022 0.000 1.062 329 S CB 1.002 64.148 63.200 -0.090 0.000 1.009 329 S HN 0.635 nan 8.310 nan 0.000 0.502 330 R N 2.747 123.195 120.500 -0.086 0.000 2.698 330 R HA 0.518 4.858 4.340 0.000 0.000 0.275 330 R C -2.615 173.615 176.300 -0.117 0.000 1.001 330 R CA -1.710 54.339 56.100 -0.085 0.000 0.896 330 R CB 1.792 32.104 30.300 0.020 0.000 1.218 330 R HN 0.537 nan 8.270 nan 0.000 0.462 331 P HA 0.084 nan 4.420 nan 0.000 0.277 331 P C -1.057 176.231 177.300 -0.021 0.000 1.271 331 P CA -0.559 62.502 63.100 -0.066 0.000 0.795 331 P CB 0.420 32.096 31.700 -0.039 0.000 1.101 332 N N -1.239 117.465 118.700 0.005 0.000 2.354 332 N HA 0.174 4.914 4.740 0.000 0.000 0.246 332 N C 1.123 176.645 175.510 0.022 0.000 1.285 332 N CA -0.069 52.990 53.050 0.016 0.000 0.925 332 N CB -0.394 38.107 38.487 0.023 0.000 1.174 332 N HN 0.376 nan 8.380 nan 0.000 0.478 333 A N 0.105 122.943 122.820 0.030 0.000 1.978 333 A HA -0.092 4.228 4.320 0.000 0.000 0.220 333 A C 1.920 179.531 177.584 0.046 0.000 1.170 333 A CA 1.527 53.591 52.037 0.045 0.000 0.636 333 A CB -0.922 18.110 19.000 0.054 0.000 0.810 333 A HN 0.488 nan 8.150 nan 0.000 0.448 334 V N -0.899 119.029 119.914 0.024 0.000 2.346 334 V HA -0.154 3.966 4.120 0.000 0.000 0.244 334 V C 2.498 178.596 176.094 0.007 0.000 1.037 334 V CA 1.696 63.999 62.300 0.005 0.000 1.029 334 V CB -0.607 31.207 31.823 -0.015 0.000 0.663 334 V HN 0.337 nan 8.190 nan 0.000 0.454 335 V N 1.098 121.022 119.914 0.017 0.000 2.515 335 V HA -0.119 4.001 4.120 0.000 0.000 0.250 335 V C 2.339 178.454 176.094 0.035 0.000 1.058 335 V CA 2.006 64.322 62.300 0.028 0.000 1.064 335 V CB -1.016 30.846 31.823 0.065 0.000 0.675 335 V HN 0.622 nan 8.190 nan 0.000 0.461 336 G N -0.722 108.096 108.800 0.031 0.000 3.088 336 G HA2 -0.021 3.939 3.960 0.000 0.000 0.212 336 G HA3 -0.021 3.939 3.960 0.000 0.000 0.212 336 G C 0.643 175.573 174.900 0.050 0.000 1.173 336 G CA 0.083 45.197 45.100 0.024 0.000 0.779 336 G HN 0.433 nan 8.290 nan 0.000 0.540 337 T N 1.760 116.359 114.554 0.075 0.000 2.871 337 T HA 0.343 4.693 4.350 0.000 0.000 0.296 337 T C 0.088 174.849 174.700 0.102 0.000 0.998 337 T CA 0.766 62.947 62.100 0.136 0.000 1.162 337 T CB 0.753 69.699 68.868 0.131 0.000 0.947 337 T HN 0.048 nan 8.240 nan 0.000 0.536 338 T N 4.861 119.479 114.554 0.107 0.000 2.912 338 T HA 0.457 4.807 4.350 0.000 0.000 0.299 338 T C -0.168 174.565 174.700 0.056 0.000 1.052 338 T CA -0.876 61.267 62.100 0.072 0.000 0.996 338 T CB 1.589 70.501 68.868 0.073 0.000 1.070 338 T HN 0.382 nan 8.240 nan 0.000 0.465 339 R N 1.658 122.199 120.500 0.069 0.000 2.407 339 R HA 0.372 4.712 4.340 0.000 0.000 0.303 339 R C -0.517 175.878 176.300 0.160 0.000 0.981 339 R CA -0.797 55.366 56.100 0.106 0.000 0.905 339 R CB 1.165 31.533 30.300 0.114 0.000 1.099 339 R HN 0.644 nan 8.270 nan 0.000 0.459 340 H N 4.309 123.376 119.070 -0.006 0.000 2.459 340 H HA 0.260 4.816 4.556 0.000 0.000 0.332 340 H C -0.412 174.819 175.328 -0.162 0.000 1.094 340 H CA -0.675 55.316 56.048 -0.095 0.000 1.224 340 H CB 0.968 30.629 29.762 -0.168 0.000 1.449 340 H HN 0.509 nan 8.280 nan 0.000 0.484 341 I N 6.266 126.297 120.570 -0.898 0.000 2.421 341 I HA 0.068 4.238 4.170 0.000 0.000 0.291 341 I C 0.767 176.471 176.117 -0.688 0.000 1.089 341 I CA -0.074 60.627 61.300 -0.997 0.000 1.354 341 I CB 0.083 37.238 38.000 -1.408 0.000 1.413 341 I HN 0.382 nan 8.210 nan 0.000 0.513 342 R N 5.664 125.997 120.500 -0.278 0.000 2.537 342 R HA 0.116 4.456 4.340 0.000 0.000 0.281 342 R C -0.428 175.836 176.300 -0.060 0.000 0.988 342 R CA 0.267 56.291 56.100 -0.127 0.000 1.077 342 R CB -0.030 30.244 30.300 -0.044 0.000 0.932 342 R HN 0.679 nan 8.270 nan 0.000 0.409 343 H N -1.678 117.400 119.070 0.014 0.000 3.016 343 H HA 0.369 4.925 4.556 0.000 0.000 0.362 343 H C -0.912 174.437 175.328 0.036 0.000 1.233 343 H CA -1.110 54.971 56.048 0.055 0.000 1.124 343 H CB 0.824 30.677 29.762 0.153 0.000 1.850 343 H HN 0.524 nan 8.280 nan 0.000 0.549 344 S N 0.933 116.738 115.700 0.175 0.000 2.632 344 S HA 0.389 4.859 4.470 0.000 0.000 0.267 344 S C 0.184 174.896 174.600 0.188 0.000 1.276 344 S CA -1.130 57.126 58.200 0.092 0.000 0.998 344 S CB 0.783 64.010 63.200 0.044 0.000 0.953 344 S HN 0.707 nan 8.310 nan 0.000 0.547 345 R N 1.125 121.670 120.500 0.076 0.000 2.623 345 R HA 0.176 4.516 4.340 0.000 0.000 0.271 345 R C -0.532 175.783 176.300 0.026 0.000 1.043 345 R CA 0.145 56.281 56.100 0.060 0.000 1.083 345 R CB -0.040 30.247 30.300 -0.021 0.000 0.974 345 R HN 0.685 nan 8.270 nan 0.000 0.436 346 D N 1.281 121.676 120.400 -0.008 0.000 2.354 346 D HA 0.137 4.777 4.640 0.000 0.000 0.247 346 D C -0.151 176.124 176.300 -0.041 0.000 1.138 346 D CA -0.203 53.754 54.000 -0.072 0.000 0.958 346 D CB 0.854 41.553 40.800 -0.169 0.000 1.144 346 D HN 0.155 nan 8.370 nan 0.000 0.458 347 K N 0.843 121.217 120.400 -0.042 0.000 2.098 347 K HA 0.259 4.579 4.320 0.000 0.000 0.257 347 K C -0.045 176.562 176.600 0.012 0.000 0.999 347 K CA -0.760 55.522 56.287 -0.008 0.000 0.924 347 K CB 0.721 33.216 32.500 -0.008 0.000 1.028 347 K HN 0.241 nan 8.250 nan 0.000 0.466 348 K N 0.890 121.321 120.400 0.052 0.000 3.160 348 K HA -0.200 4.120 4.320 0.000 0.000 0.280 348 K C -0.498 176.203 176.600 0.169 0.000 1.154 348 K CA 0.756 57.105 56.287 0.104 0.000 0.822 348 K CB -1.705 30.860 32.500 0.108 0.000 1.239 348 K HN 0.741 nan 8.250 nan 0.000 0.489 349 N N 1.034 119.823 118.700 0.149 0.000 2.598 349 N HA 0.030 4.770 4.740 0.000 0.000 0.295 349 N C -0.861 174.792 175.510 0.238 0.000 1.729 349 N CA -0.178 53.015 53.050 0.239 0.000 0.877 349 N CB 0.615 39.214 38.487 0.185 0.000 1.405 349 N HN 0.010 nan 8.380 nan 0.000 0.491 350 E N 0.658 120.968 120.200 0.185 0.000 2.413 350 E HA 0.138 4.488 4.350 0.000 0.000 0.263 350 E C -2.243 174.500 176.600 0.239 0.000 1.015 350 E CA -1.506 54.984 56.400 0.151 0.000 0.916 350 E CB -0.038 29.729 29.700 0.110 0.000 0.947 350 E HN 0.280 nan 8.360 nan 0.000 0.440 351 P HA -0.097 nan 4.420 nan 0.000 0.260 351 P C -0.077 177.394 177.300 0.285 0.000 1.172 351 P CA 0.259 63.582 63.100 0.372 0.000 0.760 351 P CB 0.277 32.117 31.700 0.232 0.000 0.773 352 N N 5.491 124.362 118.700 0.285 0.000 2.405 352 N HA 0.074 4.814 4.740 0.000 0.000 0.260 352 N C -1.659 173.934 175.510 0.138 0.000 1.152 352 N CA -2.034 51.126 53.050 0.184 0.000 0.948 352 N CB 0.189 38.770 38.487 0.156 0.000 1.111 352 N HN 0.179 nan 8.380 nan 0.000 0.485 353 P HA -0.090 nan 4.420 nan 0.000 0.220 353 P C 0.416 177.804 177.300 0.146 0.000 1.148 353 P CA 1.285 64.480 63.100 0.160 0.000 0.803 353 P CB 0.268 32.044 31.700 0.126 0.000 0.782 354 Q N -0.636 119.211 119.800 0.080 0.000 2.444 354 Q HA -0.015 4.326 4.340 0.000 0.000 0.206 354 Q C 2.116 178.109 176.000 -0.012 0.000 0.948 354 Q CA 0.120 55.948 55.803 0.041 0.000 0.946 354 Q CB -0.306 28.427 28.738 -0.008 0.000 1.027 354 Q HN 0.402 nan 8.270 nan 0.000 0.513 355 R N 0.179 120.637 120.500 -0.069 0.000 2.105 355 R HA -0.154 4.186 4.340 0.000 0.000 0.239 355 R C 1.322 177.521 176.300 -0.168 0.000 1.135 355 R CA 1.613 57.620 56.100 -0.154 0.000 0.967 355 R CB -0.678 29.466 30.300 -0.259 0.000 0.861 355 R HN 0.162 nan 8.270 nan 0.000 0.442 356 F N 1.871 121.881 119.950 0.100 0.000 2.186 356 F HA -0.112 4.415 4.527 0.000 0.000 0.299 356 F C 2.481 178.345 175.800 0.106 0.000 1.090 356 F CA 1.502 59.556 58.000 0.090 0.000 1.307 356 F CB -0.397 38.643 39.000 0.066 0.000 1.019 356 F HN 0.149 nan 8.300 nan 0.000 0.489 357 D N 0.423 120.972 120.400 0.249 0.000 2.117 357 D HA -0.134 4.506 4.640 0.000 0.000 0.198 357 D C 2.250 178.695 176.300 0.241 0.000 0.982 357 D CA 0.959 55.093 54.000 0.224 0.000 0.828 357 D CB 0.070 40.942 40.800 0.121 0.000 0.967 357 D HN 0.258 nan 8.370 nan 0.000 0.464 358 R N 0.488 121.045 120.500 0.095 0.000 2.073 358 R HA -0.098 4.243 4.340 0.000 0.000 0.234 358 R C 2.690 179.138 176.300 0.247 0.000 1.134 358 R CA 1.433 57.568 56.100 0.057 0.000 0.952 358 R CB -0.471 29.625 30.300 -0.341 0.000 0.850 358 R HN 0.411 nan 8.270 nan 0.000 0.433 359 I N -2.198 118.528 120.570 0.260 0.000 2.756 359 I HA -0.009 4.162 4.170 0.000 0.000 0.262 359 I C 2.001 178.231 176.117 0.188 0.000 1.225 359 I CA 1.308 62.743 61.300 0.225 0.000 1.472 359 I CB -0.292 37.786 38.000 0.131 0.000 1.094 359 I HN -0.051 nan 8.210 nan 0.000 0.454 360 A N 0.518 123.454 122.820 0.193 0.000 2.167 360 A HA -0.032 4.288 4.320 0.000 0.000 0.214 360 A C 1.249 178.751 177.584 -0.136 0.000 1.151 360 A CA 0.844 52.913 52.037 0.053 0.000 0.735 360 A CB -0.865 18.152 19.000 0.028 0.000 0.802 360 A HN 0.659 nan 8.150 nan 0.000 0.467 361 H N -1.725 117.415 119.070 0.117 0.000 2.581 361 H HA 0.185 4.741 4.556 0.000 0.000 0.275 361 H C 1.541 176.946 175.328 0.128 0.000 1.126 361 H CA 0.530 56.635 56.048 0.094 0.000 1.097 361 H CB 0.093 29.887 29.762 0.055 0.000 1.626 361 H HN 0.277 nan 8.280 nan 0.000 0.565 362 T N 0.266 114.984 114.554 0.272 0.000 2.665 362 T HA -0.259 4.091 4.350 0.000 0.000 0.268 362 T C 2.015 176.902 174.700 0.310 0.000 1.035 362 T CA 1.749 64.019 62.100 0.284 0.000 1.151 362 T CB 0.100 69.120 68.868 0.253 0.000 0.862 362 T HN 0.423 nan 8.240 nan 0.000 0.438 363 K N 0.740 121.350 120.400 0.349 0.000 2.103 363 K HA -0.194 4.127 4.320 0.000 0.000 0.207 363 K C 2.019 178.627 176.600 0.014 0.000 1.048 363 K CA 1.627 57.932 56.287 0.030 0.000 0.930 363 K CB -0.018 32.151 32.500 -0.552 0.000 0.716 363 K HN 0.250 nan 8.250 nan 0.000 0.444 364 E N -0.614 119.611 120.200 0.042 0.000 2.216 364 E HA -0.076 4.275 4.350 0.000 0.000 0.192 364 E C 1.716 178.353 176.600 0.062 0.000 0.988 364 E CA 1.565 57.992 56.400 0.046 0.000 0.834 364 E CB 0.201 29.952 29.700 0.085 0.000 0.772 364 E HN 0.565 nan 8.360 nan 0.000 0.479 365 T N -1.930 112.679 114.554 0.091 0.000 3.015 365 T HA 0.056 4.406 4.350 0.000 0.000 0.250 365 T C 1.873 176.606 174.700 0.055 0.000 1.057 365 T CA 0.328 62.470 62.100 0.070 0.000 1.066 365 T CB -0.209 68.708 68.868 0.081 0.000 0.959 365 T HN 0.219 nan 8.240 nan 0.000 0.488 366 M N 0.905 120.545 119.600 0.067 0.000 2.213 366 M HA 0.125 4.606 4.480 0.000 0.000 0.263 366 M C 1.873 178.173 176.300 -0.000 0.000 1.062 366 M CA 1.547 56.867 55.300 0.033 0.000 1.105 366 M CB -0.964 31.665 32.600 0.048 0.000 1.385 366 M HN 0.137 nan 8.290 nan 0.000 0.417 367 L N 0.885 122.112 121.223 0.006 0.000 2.217 367 L HA -0.064 4.276 4.340 0.000 0.000 0.211 367 L C 2.430 179.294 176.870 -0.010 0.000 1.107 367 L CA 1.369 56.203 54.840 -0.009 0.000 0.783 367 L CB -0.431 41.624 42.059 -0.006 0.000 0.919 367 L HN 0.620 nan 8.230 nan 0.000 0.442 368 S N -3.625 112.075 115.700 -0.000 0.000 2.559 368 S HA 0.092 4.562 4.470 0.000 0.000 0.226 368 S C 0.317 174.920 174.600 0.005 0.000 1.000 368 S CA -0.550 57.651 58.200 0.002 0.000 0.948 368 S CB 0.286 63.490 63.200 0.007 0.000 0.870 368 S HN 0.223 nan 8.310 nan 0.000 0.497 369 D N 0.213 120.615 120.400 0.003 0.000 2.505 369 D HA 0.603 5.243 4.640 0.000 0.000 0.250 369 D C 0.142 176.433 176.300 -0.015 0.000 1.164 369 D CA 0.224 54.228 54.000 0.007 0.000 0.870 369 D CB 1.391 42.205 40.800 0.024 0.000 1.160 369 D HN 0.399 nan 8.370 nan 0.000 0.549 370 G N 2.447 111.232 108.800 -0.026 0.000 2.534 370 G HA2 -0.102 3.859 3.960 0.000 0.000 0.142 370 G HA3 -0.102 3.859 3.960 0.000 0.000 0.142 370 G C 0.292 175.156 174.900 -0.059 0.000 1.178 370 G CA -0.063 44.995 45.100 -0.070 0.000 1.037 370 G HN 0.415 nan 8.290 nan 0.000 0.474 371 L N 1.813 122.965 121.223 -0.119 0.000 2.042 371 L HA -0.018 4.322 4.340 0.000 0.000 0.210 371 L C 2.593 179.469 176.870 0.011 0.000 1.076 371 L CA 3.156 57.970 54.840 -0.043 0.000 0.749 371 L CB -0.852 41.154 42.059 -0.089 0.000 0.893 371 L HN 0.710 nan 8.230 nan 0.000 0.432 372 N N -1.311 117.381 118.700 -0.014 0.000 2.453 372 N HA -0.120 4.620 4.740 0.000 0.000 0.183 372 N C 1.260 176.782 175.510 0.019 0.000 1.041 372 N CA 1.198 54.252 53.050 0.007 0.000 0.900 372 N CB -0.712 37.772 38.487 -0.005 0.000 0.961 372 N HN 0.521 nan 8.380 nan 0.000 0.443 373 S N -1.273 114.440 115.700 0.021 0.000 2.650 373 S HA 0.257 4.727 4.470 0.000 0.000 0.240 373 S C 0.151 174.786 174.600 0.057 0.000 1.007 373 S CA -0.861 57.359 58.200 0.033 0.000 0.984 373 S CB -0.432 62.785 63.200 0.028 0.000 0.910 373 S HN 0.181 nan 8.310 nan 0.000 0.509 374 L N 4.151 125.420 121.223 0.076 0.000 2.410 374 L HA 0.525 4.865 4.340 0.000 0.000 0.273 374 L C -0.120 176.842 176.870 0.152 0.000 1.144 374 L CA 0.972 55.894 54.840 0.136 0.000 0.863 374 L CB 0.451 42.621 42.059 0.185 0.000 1.140 374 L HN 0.461 nan 8.230 nan 0.000 0.463 375 T N 2.606 117.269 114.554 0.182 0.000 2.912 375 T HA 0.785 5.135 4.350 0.000 0.000 0.299 375 T C -0.820 174.022 174.700 0.237 0.000 1.052 375 T CA -0.516 61.645 62.100 0.101 0.000 0.996 375 T CB 1.523 70.425 68.868 0.058 0.000 1.070 375 T HN 0.704 nan 8.240 nan 0.000 0.465 376 Y N -0.795 119.542 120.300 0.061 0.000 2.779 376 Y HA 0.758 5.308 4.550 0.000 0.000 0.340 376 Y C -1.602 174.334 175.900 0.061 0.000 1.252 376 Y CA -1.355 56.785 58.100 0.067 0.000 1.072 376 Y CB 1.267 39.766 38.460 0.065 0.000 1.343 376 Y HN 0.747 nan 8.280 nan 0.000 0.450 377 Q N 1.521 121.464 119.800 0.239 0.000 2.320 377 Q HA 0.589 4.929 4.340 0.000 0.000 0.268 377 Q C -1.960 174.177 176.000 0.228 0.000 1.023 377 Q CA -0.756 55.132 55.803 0.141 0.000 0.744 377 Q CB 2.015 30.808 28.738 0.092 0.000 1.246 377 Q HN 0.759 nan 8.270 nan 0.000 0.462 378 V N 6.669 126.723 119.914 0.234 0.000 2.521 378 V HA 0.057 4.177 4.120 0.000 0.000 0.286 378 V C 1.078 177.253 176.094 0.134 0.000 1.034 378 V CA 0.402 62.829 62.300 0.212 0.000 1.045 378 V CB 0.573 32.519 31.823 0.206 0.000 0.974 378 V HN 0.900 nan 8.190 nan 0.000 0.480 379 L N 2.521 123.818 121.223 0.124 0.000 2.408 379 L HA 0.374 4.715 4.340 0.000 0.000 0.215 379 L C 0.373 177.292 176.870 0.083 0.000 1.081 379 L CA 0.608 55.505 54.840 0.096 0.000 0.840 379 L CB 0.265 42.382 42.059 0.097 0.000 1.002 379 L HN 0.672 nan 8.230 nan 0.000 0.468 380 D N -1.652 118.802 120.400 0.089 0.000 2.685 380 D HA 0.338 4.978 4.640 0.000 0.000 0.236 380 D C -1.501 174.842 176.300 0.072 0.000 1.233 380 D CA -0.140 53.901 54.000 0.069 0.000 0.760 380 D CB 2.602 43.442 40.800 0.066 0.000 1.410 380 D HN -0.347 nan 8.370 nan 0.000 0.439 381 V N 2.840 122.780 119.914 0.043 0.000 2.483 381 V HA 0.491 4.611 4.120 0.000 0.000 0.297 381 V C -0.660 175.413 176.094 -0.034 0.000 1.027 381 V CA -0.575 61.747 62.300 0.036 0.000 0.855 381 V CB 1.650 33.502 31.823 0.049 0.000 0.995 381 V HN 0.442 nan 8.190 nan 0.000 0.424 382 Q N 4.529 124.282 119.800 -0.078 0.000 2.330 382 Q HA 0.578 4.918 4.340 0.000 0.000 0.269 382 Q C -0.912 174.850 176.000 -0.397 0.000 1.022 382 Q CA -0.881 54.757 55.803 -0.274 0.000 0.796 382 Q CB 2.669 31.212 28.738 -0.325 0.000 1.271 382 Q HN 0.510 nan 8.270 nan 0.000 0.450 383 R N 2.559 122.798 120.500 -0.435 0.000 2.207 383 R HA 0.360 4.701 4.340 0.000 0.000 0.334 383 R C -0.962 175.003 176.300 -0.558 0.000 1.013 383 R CA -0.208 55.668 56.100 -0.374 0.000 0.858 383 R CB 0.313 30.479 30.300 -0.224 0.000 1.094 383 R HN 0.596 nan 8.270 nan 0.000 0.457 384 Y N 2.381 122.458 120.300 -0.373 0.000 2.534 384 Y HA 0.256 4.806 4.550 0.000 0.000 0.329 384 Y C -1.185 174.545 175.900 -0.284 0.000 1.154 384 Y CA -2.354 55.497 58.100 -0.415 0.000 1.192 384 Y CB 1.261 39.218 38.460 -0.838 0.000 1.275 384 Y HN 0.349 nan 8.280 nan 0.000 0.491 385 P HA -0.167 nan 4.420 nan 0.000 0.216 385 P C 0.728 178.026 177.300 -0.004 0.000 1.150 385 P CA 1.828 64.917 63.100 -0.018 0.000 0.843 385 P CB 0.245 31.948 31.700 0.004 0.000 0.787 386 L N -3.817 117.454 121.223 0.080 0.000 2.693 386 L HA 0.230 4.570 4.340 0.000 0.000 0.235 386 L C 0.081 177.268 176.870 0.528 0.000 1.127 386 L CA -0.417 54.573 54.840 0.251 0.000 0.914 386 L CB -0.097 42.171 42.059 0.348 0.000 1.193 386 L HN 0.085 nan 8.230 nan 0.000 0.502 387 Y N -4.632 115.755 120.300 0.146 0.000 2.732 387 Y HA 0.438 4.988 4.550 0.000 0.000 0.342 387 Y C -0.940 174.972 175.900 0.021 0.000 1.203 387 Y CA -1.289 56.850 58.100 0.065 0.000 1.092 387 Y CB 0.612 39.100 38.460 0.046 0.000 1.345 387 Y HN -0.338 nan 8.280 nan 0.000 0.458 388 T N 2.736 117.281 114.554 -0.016 0.000 2.771 388 T HA 0.355 4.705 4.350 0.000 0.000 0.281 388 T C -1.093 173.678 174.700 0.117 0.000 0.982 388 T CA -0.560 61.487 62.100 -0.089 0.000 0.978 388 T CB 1.262 69.972 68.868 -0.264 0.000 0.930 388 T HN 0.648 nan 8.240 nan 0.000 0.447 389 Q N 3.653 123.544 119.800 0.152 0.000 2.333 389 Q HA 0.550 4.891 4.340 0.000 0.000 0.265 389 Q C -1.249 174.839 176.000 0.145 0.000 0.989 389 Q CA -0.576 55.354 55.803 0.211 0.000 0.842 389 Q CB 0.683 29.617 28.738 0.327 0.000 1.262 389 Q HN 0.638 nan 8.270 nan 0.000 0.451 390 I N 3.755 124.415 120.570 0.150 0.000 2.328 390 I HA 0.273 4.443 4.170 0.000 0.000 0.287 390 I C -0.412 175.783 176.117 0.130 0.000 1.012 390 I CA -0.526 60.856 61.300 0.137 0.000 1.195 390 I CB 1.868 39.956 38.000 0.147 0.000 1.350 390 I HN 0.546 nan 8.210 nan 0.000 0.464 391 T N 6.041 120.673 114.554 0.131 0.000 2.767 391 T HA 0.463 4.813 4.350 0.000 0.000 0.288 391 T C -0.445 174.335 174.700 0.134 0.000 0.963 391 T CA -0.379 61.805 62.100 0.141 0.000 1.019 391 T CB 1.842 70.796 68.868 0.142 0.000 0.923 391 T HN 0.325 nan 8.240 nan 0.000 0.468 392 V N 2.735 122.728 119.914 0.132 0.000 2.925 392 V HA 0.521 4.642 4.120 0.000 0.000 0.311 392 V C -1.568 174.613 176.094 0.145 0.000 1.104 392 V CA -0.997 61.389 62.300 0.142 0.000 0.954 392 V CB 2.382 34.264 31.823 0.098 0.000 1.022 392 V HN 0.849 nan 8.190 nan 0.000 0.427 393 D N 4.910 125.410 120.400 0.168 0.000 2.396 393 D HA 0.311 4.952 4.640 0.000 0.000 0.225 393 D C 0.838 177.254 176.300 0.193 0.000 1.121 393 D CA -0.282 53.813 54.000 0.158 0.000 0.853 393 D CB 1.017 41.898 40.800 0.135 0.000 1.043 393 D HN 0.630 nan 8.370 nan 0.000 0.500 394 I N 1.044 121.726 120.570 0.187 0.000 3.928 394 I HA 0.465 4.635 4.170 0.000 0.000 0.335 394 I C 1.008 177.308 176.117 0.305 0.000 1.325 394 I CA -0.353 61.078 61.300 0.218 0.000 1.107 394 I CB -0.256 37.815 38.000 0.118 0.000 1.014 394 I HN 0.440 nan 8.210 nan 0.000 0.400 395 G N 2.051 111.002 108.800 0.251 0.000 2.681 395 G HA2 -0.154 3.806 3.960 0.000 0.000 0.220 395 G HA3 -0.154 3.806 3.960 0.000 0.000 0.220 395 G C -0.185 174.793 174.900 0.130 0.000 1.353 395 G CA -0.162 45.064 45.100 0.210 0.000 0.872 395 G HN 0.717 nan 8.290 nan 0.000 0.557 396 T N -1.278 113.192 114.554 -0.141 0.000 2.901 396 T HA 0.829 5.179 4.350 0.000 0.000 0.293 396 T C -2.780 171.328 174.700 -0.987 0.000 1.084 396 T CA -0.697 61.032 62.100 -0.617 0.000 1.008 396 T CB 2.506 71.180 68.868 -0.324 0.000 1.170 396 T HN 0.840 nan 8.240 nan 0.000 0.509 397 P HA 0.277 nan 4.420 nan 0.000 0.272 397 P C -0.024 177.020 177.300 -0.427 0.000 1.223 397 P CA -0.275 62.150 63.100 -1.124 0.000 0.784 397 P CB 0.486 31.516 31.700 -1.116 0.000 0.923 398 S N 0.000 115.578 115.700 -0.203 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 63.181 63.200 -0.031 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517