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 3bop_1_A DATA FIRST_RESID 86 DATA SEQUENCE ATTYIFGKGG ALITYTWPPN DRPSTRMDRL AVGFSTHQRS AVLVRVDSAS DATA SEQUENCE GLGDYLQLHI DQGTVGVIFN VGTDDITIDE PNAIVSDGKY HVVRFTRSGG DATA SEQUENCE NATLQVDSWP VNERYPAXXX XXXXNSQAAI KIGGRDQGRP FQGQVSGLYY DATA SEQUENCE NGLKVLALAA ESDPNVRTEG HLRLV 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 86 A HA 0.000 nan 4.320 nan 0.000 0.244 86 A C 0.000 177.620 177.584 0.060 0.000 1.274 86 A CA 0.000 52.085 52.037 0.079 0.000 0.836 86 A CB 0.000 19.030 19.000 0.050 0.000 0.831 87 T N -0.849 113.753 114.554 0.081 0.000 2.841 87 T HA 0.722 5.096 4.350 0.040 0.000 0.283 87 T C -0.446 174.292 174.700 0.063 0.000 1.000 87 T CA -0.047 62.074 62.100 0.035 0.000 0.977 87 T CB 1.675 70.562 68.868 0.031 0.000 0.979 87 T HN 0.280 nan 8.240 nan 0.000 0.446 88 T N 3.798 118.341 114.554 -0.018 0.000 2.824 88 T HA 0.510 4.884 4.350 0.040 0.000 0.282 88 T C -1.345 173.326 174.700 -0.048 0.000 0.993 88 T CA -0.391 61.750 62.100 0.069 0.000 0.967 88 T CB 0.600 69.525 68.868 0.096 0.000 0.960 88 T HN 0.633 nan 8.240 nan 0.000 0.441 89 Y N 1.639 122.074 120.300 0.225 0.000 2.409 89 Y HA 0.603 5.177 4.550 0.039 0.000 0.339 89 Y C 0.188 176.272 175.900 0.306 0.000 1.033 89 Y CA -1.114 57.092 58.100 0.177 0.000 1.094 89 Y CB 1.271 39.779 38.460 0.080 0.000 1.210 89 Y HN 0.501 nan 8.280 nan 0.000 0.456 90 I N 4.136 124.910 120.570 0.340 0.000 2.354 90 I HA 0.247 4.441 4.170 0.040 0.000 0.292 90 I C -1.197 175.091 176.117 0.285 0.000 0.989 90 I CA -0.572 60.948 61.300 0.365 0.000 1.188 90 I CB 0.767 38.897 38.000 0.217 0.000 1.342 90 I HN 0.365 nan 8.210 nan 0.000 0.457 91 F N 4.453 124.514 119.950 0.186 0.000 2.371 91 F HA 0.518 5.070 4.527 0.041 0.000 0.363 91 F C 1.033 176.842 175.800 0.014 0.000 1.122 91 F CA -0.627 57.461 58.000 0.147 0.000 1.129 91 F CB 0.981 40.122 39.000 0.235 0.000 1.173 91 F HN 0.448 nan 8.300 nan 0.000 0.489 92 G N 2.269 111.129 108.800 0.100 0.000 2.510 92 G HA2 0.203 4.187 3.960 0.040 0.000 0.280 92 G HA3 0.203 4.187 3.960 0.040 0.000 0.280 92 G C -0.650 174.158 174.900 -0.153 0.000 1.386 92 G CA -0.878 44.122 45.100 -0.166 0.000 1.047 92 G HN 0.487 nan 8.290 nan 0.000 0.527 93 K N -0.167 120.069 120.400 -0.274 0.000 2.416 93 K HA 0.380 4.724 4.320 0.040 0.000 0.283 93 K C 1.089 177.670 176.600 -0.031 0.000 1.037 93 K CA 1.054 57.265 56.287 -0.127 0.000 0.995 93 K CB 0.134 32.562 32.500 -0.120 0.000 0.938 93 K HN 0.964 nan 8.250 nan 0.000 0.475 94 G N 2.398 111.210 108.800 0.020 0.000 2.307 94 G HA2 -0.149 3.835 3.960 0.040 0.000 0.210 94 G HA3 -0.149 3.835 3.960 0.040 0.000 0.210 94 G C 0.344 175.298 174.900 0.090 0.000 1.005 94 G CA -0.114 45.025 45.100 0.065 0.000 0.634 94 G HN 1.374 nan 8.290 nan 0.000 0.496 95 G N -0.201 108.668 108.800 0.114 0.000 2.999 95 G HA2 0.477 4.461 3.960 0.040 0.000 0.686 95 G HA3 0.477 4.461 3.960 0.040 0.000 0.686 95 G C 0.120 175.158 174.900 0.230 0.000 1.057 95 G CA 0.857 46.070 45.100 0.189 0.000 0.784 95 G HN 2.170 nan 8.290 nan 0.000 0.575 96 A N 2.493 125.536 122.820 0.372 0.000 2.284 96 A HA 0.992 5.336 4.320 0.040 0.000 0.317 96 A C -0.060 177.701 177.584 0.294 0.000 1.120 96 A CA -0.734 51.439 52.037 0.226 0.000 0.900 96 A CB 1.844 20.796 19.000 -0.080 0.000 1.319 96 A HN 1.947 nan 8.150 nan 0.000 0.494 97 L N 0.661 121.947 121.223 0.105 0.000 2.543 97 L HA 0.518 4.882 4.340 0.040 0.000 0.265 97 L C -1.887 174.978 176.870 -0.009 0.000 0.945 97 L CA -0.250 54.654 54.840 0.106 0.000 0.869 97 L CB 1.577 43.673 42.059 0.062 0.000 1.294 97 L HN 0.716 nan 8.230 nan 0.000 0.405 98 I N 3.699 124.278 120.570 0.015 0.000 2.437 98 I HA 0.254 4.448 4.170 0.040 0.000 0.279 98 I C -0.275 175.818 176.117 -0.041 0.000 1.028 98 I CA -0.272 60.987 61.300 -0.069 0.000 1.142 98 I CB 2.006 39.936 38.000 -0.117 0.000 1.266 98 I HN 0.478 nan 8.210 nan 0.000 0.461 99 T N 4.547 119.066 114.554 -0.059 0.000 2.743 99 T HA 0.290 4.664 4.350 0.040 0.000 0.292 99 T C -0.681 173.971 174.700 -0.080 0.000 0.972 99 T CA -0.389 61.676 62.100 -0.059 0.000 0.967 99 T CB 0.663 69.493 68.868 -0.063 0.000 0.926 99 T HN 0.293 nan 8.240 nan 0.000 0.459 100 Y N 2.838 123.007 120.300 -0.219 0.000 2.326 100 Y HA 0.419 4.993 4.550 0.040 0.000 0.337 100 Y C -0.078 175.594 175.900 -0.380 0.000 1.023 100 Y CA -0.327 57.582 58.100 -0.318 0.000 1.143 100 Y CB 0.899 39.103 38.460 -0.426 0.000 1.183 100 Y HN 0.572 nan 8.280 nan 0.000 0.485 101 T N 6.732 120.928 114.554 -0.596 0.000 2.833 101 T HA 0.141 4.515 4.350 0.040 0.000 0.297 101 T C -0.766 173.731 174.700 -0.338 0.000 1.015 101 T CA -0.559 61.354 62.100 -0.313 0.000 0.963 101 T CB 0.212 68.974 68.868 -0.177 0.000 0.955 101 T HN 0.526 nan 8.240 nan 0.000 0.449 102 W N 5.145 126.470 121.300 0.041 0.000 2.264 102 W HA 0.140 4.823 4.660 0.039 0.000 0.331 102 W C -1.967 174.547 176.519 -0.008 0.000 1.364 102 W CA -1.991 55.401 57.345 0.079 0.000 1.253 102 W CB -0.166 29.370 29.460 0.127 0.000 1.215 102 W HN 0.392 nan 8.180 nan 0.000 0.561 103 P HA -0.012 nan 4.420 nan 0.000 0.267 103 P C -1.948 175.420 177.300 0.113 0.000 1.200 103 P CA -0.711 62.448 63.100 0.099 0.000 0.772 103 P CB 0.135 31.881 31.700 0.077 0.000 0.855 104 P HA -0.079 nan 4.420 nan 0.000 0.240 104 P C 0.493 177.816 177.300 0.037 0.000 1.186 104 P CA 1.161 64.291 63.100 0.052 0.000 0.755 104 P CB -0.135 31.584 31.700 0.031 0.000 0.870 105 N N -1.686 117.041 118.700 0.045 0.000 2.181 105 N HA 0.025 4.789 4.740 0.040 0.000 0.207 105 N C 0.207 175.734 175.510 0.027 0.000 1.182 105 N CA 0.336 53.403 53.050 0.029 0.000 0.893 105 N CB 0.336 38.839 38.487 0.026 0.000 1.032 105 N HN -0.030 nan 8.380 nan 0.000 0.513 106 D N 0.257 120.688 120.400 0.052 0.000 2.720 106 D HA 0.149 4.813 4.640 0.040 0.000 0.285 106 D C -0.298 175.963 176.300 -0.066 0.000 1.359 106 D CA -0.141 53.880 54.000 0.036 0.000 0.818 106 D CB 0.649 41.522 40.800 0.123 0.000 1.108 106 D HN -0.012 nan 8.370 nan 0.000 0.474 107 R N 1.915 122.354 120.500 -0.101 0.000 2.357 107 R HA 0.170 4.534 4.340 0.040 0.000 0.330 107 R C -2.322 173.761 176.300 -0.361 0.000 1.102 107 R CA -1.118 54.831 56.100 -0.251 0.000 0.974 107 R CB 0.140 30.362 30.300 -0.129 0.000 1.002 107 R HN -0.082 nan 8.270 nan 0.000 0.463 108 P HA 0.014 nan 4.420 nan 0.000 0.275 108 P C -0.539 176.530 177.300 -0.384 0.000 1.276 108 P CA -0.017 62.805 63.100 -0.463 0.000 0.782 108 P CB 1.182 32.531 31.700 -0.584 0.000 0.851 109 S N 2.865 118.422 115.700 -0.239 0.000 2.473 109 S HA 0.345 4.839 4.470 0.040 0.000 0.312 109 S C 0.194 174.719 174.600 -0.124 0.000 1.087 109 S CA -0.414 57.681 58.200 -0.175 0.000 1.077 109 S CB -0.710 62.423 63.200 -0.112 0.000 1.065 109 S HN 0.513 nan 8.310 nan 0.000 0.510 110 T N 2.426 116.911 114.554 -0.114 0.000 2.902 110 T HA 0.510 4.884 4.350 0.040 0.000 0.283 110 T C 0.910 175.612 174.700 0.004 0.000 1.009 110 T CA -0.855 61.208 62.100 -0.062 0.000 1.051 110 T CB 1.340 70.165 68.868 -0.072 0.000 0.999 110 T HN 0.463 nan 8.240 nan 0.000 0.474 111 R N 1.219 121.713 120.500 -0.011 0.000 2.200 111 R HA 0.320 4.684 4.340 0.040 0.000 0.208 111 R C 0.746 177.047 176.300 0.001 0.000 1.033 111 R CA 0.797 56.895 56.100 -0.002 0.000 1.000 111 R CB -0.079 30.210 30.300 -0.020 0.000 0.906 111 R HN 0.817 nan 8.270 nan 0.000 0.462 112 M N -1.205 118.391 119.600 -0.007 0.000 2.371 112 M HA 0.477 4.981 4.480 0.040 0.000 0.287 112 M C -1.941 174.344 176.300 -0.025 0.000 1.149 112 M CA -0.763 54.524 55.300 -0.022 0.000 0.929 112 M CB 3.030 35.600 32.600 -0.049 0.000 1.683 112 M HN -0.258 nan 8.290 nan 0.000 0.470 113 D N 2.442 122.838 120.400 -0.007 0.000 2.481 113 D HA 0.500 5.164 4.640 0.040 0.000 0.244 113 D C -1.298 174.991 176.300 -0.018 0.000 1.057 113 D CA -0.486 53.504 54.000 -0.017 0.000 0.848 113 D CB 3.213 44.156 40.800 0.237 0.000 1.388 113 D HN 0.637 nan 8.370 nan 0.000 0.475 114 R N 2.128 122.581 120.500 -0.079 0.000 2.476 114 R HA 0.483 4.847 4.340 0.040 0.000 0.305 114 R C -1.746 174.691 176.300 0.228 0.000 0.965 114 R CA -0.761 55.395 56.100 0.092 0.000 0.867 114 R CB 1.091 31.470 30.300 0.133 0.000 1.176 114 R HN 0.317 nan 8.270 nan 0.000 0.447 115 L N 3.734 125.211 121.223 0.424 0.000 2.341 115 L HA 0.807 5.171 4.340 0.040 0.000 0.278 115 L C -1.528 175.549 176.870 0.345 0.000 1.005 115 L CA -0.181 54.942 54.840 0.473 0.000 0.818 115 L CB 2.024 44.360 42.059 0.461 0.000 1.259 115 L HN 0.794 nan 8.230 nan 0.000 0.418 116 A N 5.339 128.356 122.820 0.328 0.000 2.446 116 A HA 0.739 5.083 4.320 0.040 0.000 0.282 116 A C -1.493 176.223 177.584 0.221 0.000 1.102 116 A CA -0.488 51.687 52.037 0.231 0.000 0.737 116 A CB 1.108 20.202 19.000 0.157 0.000 1.212 116 A HN 0.540 nan 8.150 nan 0.000 0.434 117 V N 1.022 121.054 119.914 0.197 0.000 2.715 117 V HA 0.902 5.046 4.120 0.040 0.000 0.310 117 V C 0.746 176.975 176.094 0.226 0.000 1.054 117 V CA -0.324 62.102 62.300 0.209 0.000 0.928 117 V CB 1.867 33.789 31.823 0.165 0.000 1.007 117 V HN 1.111 nan 8.190 nan 0.000 0.437 118 G N 1.819 110.751 108.800 0.219 0.000 2.420 118 G HA2 0.871 4.855 3.960 0.040 0.000 0.331 118 G HA3 0.871 4.855 3.960 0.040 0.000 0.331 118 G C -1.245 173.809 174.900 0.257 0.000 1.168 118 G CA -0.533 44.598 45.100 0.052 0.000 0.936 118 G HN 1.051 nan 8.290 nan 0.000 0.479 119 F N -0.674 119.207 119.950 -0.114 0.000 2.858 119 F HA 0.782 5.338 4.527 0.047 0.000 0.319 119 F C -0.628 175.236 175.800 0.106 0.000 1.166 119 F CA -1.129 56.913 58.000 0.071 0.000 0.899 119 F CB 1.314 40.342 39.000 0.047 0.000 1.332 119 F HN 0.819 nan 8.300 nan 0.000 0.461 120 S N 0.141 116.069 115.700 0.380 0.000 2.537 120 S HA 0.833 5.327 4.470 0.040 0.000 0.270 120 S C -1.173 173.625 174.600 0.330 0.000 1.142 120 S CA -0.225 58.132 58.200 0.261 0.000 0.870 120 S CB 1.742 65.034 63.200 0.154 0.000 1.112 120 S HN 1.414 nan 8.310 nan 0.000 0.466 121 T N -0.199 114.483 114.554 0.213 0.000 2.830 121 T HA 0.508 4.882 4.350 0.040 0.000 0.322 121 T C -0.864 173.822 174.700 -0.025 0.000 1.501 121 T CA -0.421 61.744 62.100 0.108 0.000 1.036 121 T CB 1.284 70.252 68.868 0.166 0.000 1.379 121 T HN 0.796 nan 8.240 nan 0.000 0.493 122 H N 0.445 119.539 119.070 0.039 0.000 2.639 122 H HA 0.299 4.880 4.556 0.043 0.000 0.267 122 H C 1.192 176.533 175.328 0.022 0.000 0.958 122 H CA 0.145 56.212 56.048 0.033 0.000 1.221 122 H CB 0.512 30.281 29.762 0.012 0.000 1.446 122 H HN 0.525 nan 8.280 nan 0.000 0.512 123 Q N 1.121 120.985 119.800 0.106 0.000 2.306 123 Q HA 0.154 4.518 4.340 0.040 0.000 0.241 123 Q C 0.177 176.216 176.000 0.066 0.000 0.948 123 Q CA -0.384 55.458 55.803 0.065 0.000 0.886 123 Q CB 1.329 30.082 28.738 0.025 0.000 1.227 123 Q HN 0.327 nan 8.270 nan 0.000 0.457 124 R N 0.791 121.321 120.500 0.050 0.000 2.334 124 R HA 0.116 4.480 4.340 0.040 0.000 0.216 124 R C -0.054 176.271 176.300 0.041 0.000 0.905 124 R CA 0.394 56.518 56.100 0.041 0.000 1.064 124 R CB 0.634 30.950 30.300 0.028 0.000 1.046 124 R HN 0.783 nan 8.270 nan 0.000 0.508 125 S N 0.023 115.751 115.700 0.047 0.000 2.779 125 S HA 0.786 5.280 4.470 0.040 0.000 0.293 125 S C -0.666 173.972 174.600 0.063 0.000 1.150 125 S CA -0.753 57.475 58.200 0.048 0.000 1.057 125 S CB 2.165 65.382 63.200 0.029 0.000 1.021 125 S HN 0.191 nan 8.310 nan 0.000 0.485 126 A N 2.315 125.182 122.820 0.079 0.000 2.601 126 A HA 0.819 5.163 4.320 0.040 0.000 0.291 126 A C -1.422 176.192 177.584 0.050 0.000 1.075 126 A CA -0.842 51.261 52.037 0.110 0.000 0.671 126 A CB 1.099 20.257 19.000 0.264 0.000 1.277 126 A HN 1.129 nan 8.150 nan 0.000 0.417 127 V N 1.420 121.340 119.914 0.010 0.000 2.555 127 V HA 0.487 4.631 4.120 0.040 0.000 0.302 127 V C 0.470 176.400 176.094 -0.274 0.000 1.038 127 V CA -0.296 61.957 62.300 -0.078 0.000 0.887 127 V CB 1.147 32.943 31.823 -0.045 0.000 0.991 127 V HN 0.878 nan 8.190 nan 0.000 0.434 128 L N 3.444 124.438 121.223 -0.382 0.000 2.737 128 L HA 0.382 4.746 4.340 0.040 0.000 0.182 128 L C 0.058 176.687 176.870 -0.401 0.000 1.361 128 L CA 0.318 54.783 54.840 -0.625 0.000 0.955 128 L CB 0.179 41.798 42.059 -0.733 0.000 1.267 128 L HN 0.390 nan 8.230 nan 0.000 0.572 129 V N 1.156 120.892 119.914 -0.296 0.000 2.407 129 V HA 0.356 4.500 4.120 0.040 0.000 0.278 129 V C -0.327 175.673 176.094 -0.157 0.000 1.037 129 V CA -0.455 61.720 62.300 -0.209 0.000 0.900 129 V CB 1.154 32.867 31.823 -0.184 0.000 0.983 129 V HN 0.287 nan 8.190 nan 0.000 0.459 130 R N 3.158 123.582 120.500 -0.127 0.000 2.534 130 R HA 0.732 5.096 4.340 0.040 0.000 0.301 130 R C -1.541 174.714 176.300 -0.075 0.000 0.961 130 R CA -0.631 55.420 56.100 -0.082 0.000 0.871 130 R CB 2.390 32.659 30.300 -0.052 0.000 1.170 130 R HN 0.529 nan 8.270 nan 0.000 0.446 131 V N 3.444 123.336 119.914 -0.036 0.000 2.409 131 V HA 0.220 4.364 4.120 0.040 0.000 0.291 131 V C -0.456 175.713 176.094 0.124 0.000 1.020 131 V CA -0.844 61.467 62.300 0.019 0.000 0.848 131 V CB 1.731 33.551 31.823 -0.004 0.000 0.990 131 V HN 0.660 nan 8.190 nan 0.000 0.430 132 D N 2.162 122.634 120.400 0.121 0.000 2.253 132 D HA 0.487 5.151 4.640 0.040 0.000 0.249 132 D C 0.093 176.465 176.300 0.120 0.000 1.049 132 D CA 0.145 54.216 54.000 0.118 0.000 0.929 132 D CB 2.052 42.904 40.800 0.087 0.000 1.176 132 D HN 0.522 nan 8.370 nan 0.000 0.437 133 S N -0.215 115.549 115.700 0.107 0.000 2.747 133 S HA 0.671 5.165 4.470 0.040 0.000 0.300 133 S C -0.299 174.328 174.600 0.044 0.000 1.121 133 S CA -0.641 57.597 58.200 0.064 0.000 0.995 133 S CB 1.014 64.288 63.200 0.123 0.000 1.113 133 S HN 0.498 nan 8.310 nan 0.000 0.547 134 A N 2.079 124.909 122.820 0.017 0.000 2.613 134 A HA 0.253 4.597 4.320 0.040 0.000 0.230 134 A C 0.670 178.271 177.584 0.028 0.000 1.051 134 A CA 0.541 52.589 52.037 0.017 0.000 0.754 134 A CB -0.760 18.242 19.000 0.003 0.000 0.979 134 A HN 1.506 nan 8.150 nan 0.000 0.510 135 S N 1.441 117.157 115.700 0.026 0.000 2.737 135 S HA 0.370 4.864 4.470 0.040 0.000 0.315 135 S C 1.256 175.869 174.600 0.022 0.000 1.236 135 S CA 0.197 58.412 58.200 0.024 0.000 1.093 135 S CB -0.209 63.003 63.200 0.019 0.000 0.832 135 S HN 2.558 nan 8.310 nan 0.000 0.507 136 G N 2.274 111.089 108.800 0.024 0.000 2.141 136 G HA2 -0.222 3.762 3.960 0.040 0.000 0.242 136 G HA3 -0.222 3.762 3.960 0.040 0.000 0.242 136 G C 0.245 175.160 174.900 0.025 0.000 0.982 136 G CA 0.193 45.306 45.100 0.021 0.000 0.662 136 G HN 0.718 nan 8.290 nan 0.000 0.527 137 L N 0.236 121.480 121.223 0.034 0.000 2.607 137 L HA 0.505 4.869 4.340 0.040 0.000 0.228 137 L C 1.738 178.636 176.870 0.047 0.000 1.123 137 L CA 0.803 55.668 54.840 0.042 0.000 0.890 137 L CB 0.026 42.118 42.059 0.054 0.000 1.103 137 L HN 1.114 nan 8.230 nan 0.000 0.468 138 G N 0.070 108.894 108.800 0.041 0.000 2.627 138 G HA2 -0.210 3.774 3.960 0.040 0.000 0.214 138 G HA3 -0.210 3.774 3.960 0.040 0.000 0.214 138 G C -1.143 173.792 174.900 0.059 0.000 1.331 138 G CA -0.772 44.350 45.100 0.037 0.000 0.891 138 G HN 0.100 nan 8.290 nan 0.000 0.539 139 D N -0.608 119.821 120.400 0.049 0.000 2.256 139 D HA 0.502 5.166 4.640 0.040 0.000 0.250 139 D C 0.704 177.071 176.300 0.113 0.000 1.093 139 D CA -0.221 53.822 54.000 0.070 0.000 0.882 139 D CB 1.228 42.044 40.800 0.028 0.000 1.185 139 D HN 0.471 nan 8.370 nan 0.000 0.437 140 Y N 2.564 122.885 120.300 0.035 0.000 2.231 140 Y HA 0.192 4.766 4.550 0.040 0.000 0.294 140 Y C 0.033 175.980 175.900 0.079 0.000 1.120 140 Y CA 0.694 58.834 58.100 0.066 0.000 1.141 140 Y CB 0.429 38.934 38.460 0.074 0.000 1.022 140 Y HN 0.345 nan 8.280 nan 0.000 0.523 141 L N 1.137 122.415 121.223 0.092 0.000 2.436 141 L HA 0.374 4.738 4.340 0.040 0.000 0.268 141 L C -1.378 175.458 176.870 -0.057 0.000 0.974 141 L CA -0.614 54.195 54.840 -0.051 0.000 0.826 141 L CB 1.991 44.023 42.059 -0.045 0.000 1.291 141 L HN 0.142 nan 8.230 nan 0.000 0.406 142 Q N 3.829 123.583 119.800 -0.077 0.000 2.353 142 Q HA 0.717 5.081 4.340 0.040 0.000 0.268 142 Q C -2.054 173.909 176.000 -0.061 0.000 1.045 142 Q CA -0.461 55.321 55.803 -0.035 0.000 0.811 142 Q CB 2.058 30.812 28.738 0.027 0.000 1.305 142 Q HN 0.638 nan 8.270 nan 0.000 0.447 143 L N 5.361 126.536 121.223 -0.080 0.000 2.404 143 L HA 0.571 4.935 4.340 0.040 0.000 0.272 143 L C -1.684 175.111 176.870 -0.126 0.000 0.980 143 L CA -0.228 54.521 54.840 -0.151 0.000 0.836 143 L CB 1.336 43.280 42.059 -0.193 0.000 1.238 143 L HN 0.893 nan 8.230 nan 0.000 0.408 144 H N 3.938 122.922 119.070 -0.144 0.000 2.768 144 H HA 0.500 5.081 4.556 0.042 0.000 0.371 144 H C -1.107 174.153 175.328 -0.114 0.000 1.151 144 H CA -1.133 54.834 56.048 -0.136 0.000 1.165 144 H CB 1.687 31.393 29.762 -0.092 0.000 1.722 144 H HN 0.540 nan 8.280 nan 0.000 0.543 145 I N 2.486 123.035 120.570 -0.034 0.000 2.312 145 I HA 0.056 4.250 4.170 0.040 0.000 0.291 145 I C -0.482 175.685 176.117 0.082 0.000 1.031 145 I CA 0.179 61.468 61.300 -0.017 0.000 1.293 145 I CB 0.750 38.747 38.000 -0.004 0.000 1.403 145 I HN 0.586 nan 8.210 nan 0.000 0.484 146 D N 4.737 125.195 120.400 0.096 0.000 2.646 146 D HA 0.274 4.938 4.640 0.040 0.000 0.245 146 D C 0.071 176.394 176.300 0.037 0.000 1.099 146 D CA -0.210 53.852 54.000 0.103 0.000 0.849 146 D CB 1.341 42.253 40.800 0.186 0.000 1.448 146 D HN 0.314 nan 8.370 nan 0.000 0.489 147 Q N 2.337 122.151 119.800 0.023 0.000 2.439 147 Q HA -0.212 4.152 4.340 0.040 0.000 0.247 147 Q C 0.968 176.961 176.000 -0.012 0.000 0.899 147 Q CA 1.919 57.724 55.803 0.003 0.000 1.201 147 Q CB -1.421 27.315 28.738 -0.004 0.000 1.608 147 Q HN 1.129 nan 8.270 nan 0.000 0.563 148 G N -2.577 106.219 108.800 -0.007 0.000 2.199 148 G HA2 -0.312 3.672 3.960 0.040 0.000 0.254 148 G HA3 -0.312 3.672 3.960 0.040 0.000 0.254 148 G C 0.175 175.040 174.900 -0.057 0.000 0.982 148 G CA 0.815 45.901 45.100 -0.023 0.000 0.632 148 G HN 1.218 nan 8.290 nan 0.000 0.529 149 T N -1.958 112.559 114.554 -0.061 0.000 2.950 149 T HA 0.783 5.157 4.350 0.040 0.000 0.288 149 T C 0.095 174.743 174.700 -0.087 0.000 1.035 149 T CA -0.243 61.800 62.100 -0.095 0.000 1.028 149 T CB 2.745 71.543 68.868 -0.117 0.000 1.109 149 T HN 0.844 nan 8.240 nan 0.000 0.514 150 V N 0.361 120.215 119.914 -0.101 0.000 2.837 150 V HA 0.868 5.012 4.120 0.040 0.000 0.310 150 V C 0.830 176.807 176.094 -0.194 0.000 1.059 150 V CA -0.356 61.862 62.300 -0.137 0.000 1.004 150 V CB 1.220 33.013 31.823 -0.050 0.000 1.045 150 V HN 1.395 nan 8.190 nan 0.000 0.465 151 G N 1.085 109.662 108.800 -0.371 0.000 2.733 151 G HA2 0.563 4.547 3.960 0.040 0.000 0.297 151 G HA3 0.563 4.547 3.960 0.040 0.000 0.297 151 G C -1.907 172.732 174.900 -0.435 0.000 1.452 151 G CA -0.399 44.488 45.100 -0.356 0.000 0.940 151 G HN 0.546 nan 8.290 nan 0.000 0.547 152 V N 2.239 122.089 119.914 -0.107 0.000 2.555 152 V HA 0.609 4.753 4.120 0.040 0.000 0.302 152 V C -0.188 175.966 176.094 0.100 0.000 1.038 152 V CA -0.670 61.597 62.300 -0.055 0.000 0.887 152 V CB 1.719 33.451 31.823 -0.152 0.000 0.991 152 V HN 0.664 nan 8.190 nan 0.000 0.434 153 I N 5.466 126.082 120.570 0.077 0.000 2.474 153 I HA 0.666 4.860 4.170 0.040 0.000 0.294 153 I C -0.877 175.263 176.117 0.039 0.000 1.005 153 I CA -0.435 60.881 61.300 0.027 0.000 1.113 153 I CB 1.532 39.535 38.000 0.005 0.000 1.289 153 I HN 0.708 nan 8.210 nan 0.000 0.436 154 F N 4.378 124.248 119.950 -0.134 0.000 2.641 154 F HA 0.528 5.079 4.527 0.039 0.000 0.308 154 F C -1.172 174.551 175.800 -0.128 0.000 1.105 154 F CA -1.053 56.822 58.000 -0.209 0.000 0.964 154 F CB 1.186 40.045 39.000 -0.235 0.000 1.294 154 F HN 0.427 nan 8.300 nan 0.000 0.442 155 N N 1.467 120.104 118.700 -0.105 0.000 2.399 155 N HA 0.444 5.208 4.740 0.040 0.000 0.295 155 N C -0.912 174.606 175.510 0.014 0.000 1.048 155 N CA -0.708 52.290 53.050 -0.086 0.000 0.886 155 N CB 2.365 40.830 38.487 -0.037 0.000 1.185 155 N HN 0.873 nan 8.380 nan 0.000 0.487 156 V N -0.193 119.739 119.914 0.031 0.000 2.154 156 V HA 0.584 4.728 4.120 0.040 0.000 0.265 156 V C 1.254 177.389 176.094 0.068 0.000 1.293 156 V CA 0.155 62.503 62.300 0.079 0.000 1.205 156 V CB -0.789 31.110 31.823 0.127 0.000 1.306 156 V HN 1.109 nan 8.190 nan 0.000 0.479 157 G N 4.273 113.113 108.800 0.065 0.000 3.031 157 G HA2 -0.370 3.614 3.960 0.040 0.000 0.289 157 G HA3 -0.370 3.614 3.960 0.040 0.000 0.289 157 G C 0.766 175.692 174.900 0.043 0.000 1.393 157 G CA 0.715 45.850 45.100 0.058 0.000 1.010 157 G HN 0.723 nan 8.290 nan 0.000 0.579 158 T N 1.395 115.970 114.554 0.036 0.000 2.706 158 T HA 0.152 4.526 4.350 0.040 0.000 0.255 158 T C 1.000 175.703 174.700 0.006 0.000 1.048 158 T CA 1.333 63.446 62.100 0.021 0.000 1.153 158 T CB -0.319 68.561 68.868 0.019 0.000 0.865 158 T HN 0.641 nan 8.240 nan 0.000 0.414 159 D N 2.104 122.508 120.400 0.006 0.000 2.382 159 D HA 0.097 4.761 4.640 0.040 0.000 0.245 159 D C -1.128 175.136 176.300 -0.061 0.000 1.120 159 D CA 0.067 54.054 54.000 -0.023 0.000 0.890 159 D CB 0.717 41.509 40.800 -0.014 0.000 1.201 159 D HN 0.143 nan 8.370 nan 0.000 0.433 160 D N 2.354 122.692 120.400 -0.102 0.000 2.256 160 D HA 0.293 4.957 4.640 0.040 0.000 0.240 160 D C -0.138 176.001 176.300 -0.269 0.000 1.062 160 D CA -0.475 53.415 54.000 -0.183 0.000 0.832 160 D CB 1.209 41.929 40.800 -0.134 0.000 1.135 160 D HN 0.181 nan 8.370 nan 0.000 0.484 161 I N 2.127 122.377 120.570 -0.533 0.000 2.359 161 I HA 0.291 4.485 4.170 0.040 0.000 0.294 161 I C 0.448 176.229 176.117 -0.560 0.000 0.987 161 I CA -0.481 60.459 61.300 -0.600 0.000 1.225 161 I CB 1.078 38.581 38.000 -0.829 0.000 1.366 161 I HN 0.225 nan 8.210 nan 0.000 0.466 162 T N 7.109 121.539 114.554 -0.206 0.000 2.824 162 T HA 0.719 5.093 4.350 0.040 0.000 0.280 162 T C 0.108 174.859 174.700 0.086 0.000 0.995 162 T CA -0.378 61.703 62.100 -0.032 0.000 1.009 162 T CB 1.676 70.541 68.868 -0.004 0.000 0.955 162 T HN 0.311 nan 8.240 nan 0.000 0.452 163 I N 2.627 123.303 120.570 0.176 0.000 2.439 163 I HA 0.321 4.515 4.170 0.040 0.000 0.283 163 I C -0.643 175.535 176.117 0.102 0.000 1.023 163 I CA -0.861 60.547 61.300 0.181 0.000 1.100 163 I CB 1.668 39.846 38.000 0.296 0.000 1.238 163 I HN 0.463 nan 8.210 nan 0.000 0.445 164 D N 5.308 125.743 120.400 0.058 0.000 2.177 164 D HA 0.214 4.878 4.640 0.040 0.000 0.247 164 D C -0.252 176.049 176.300 0.001 0.000 1.063 164 D CA -0.204 53.804 54.000 0.013 0.000 0.867 164 D CB 2.544 43.347 40.800 0.005 0.000 1.168 164 D HN 0.401 nan 8.370 nan 0.000 0.445 165 E N 2.592 122.772 120.200 -0.033 0.000 2.400 165 E HA 0.243 4.617 4.350 0.040 0.000 0.232 165 E C -2.207 174.301 176.600 -0.152 0.000 0.988 165 E CA -2.033 54.325 56.400 -0.070 0.000 0.823 165 E CB 0.958 30.637 29.700 -0.037 0.000 1.246 165 E HN 0.058 nan 8.360 nan 0.000 0.441 166 P HA 0.215 nan 4.420 nan 0.000 0.258 166 P C -0.091 177.057 177.300 -0.254 0.000 1.416 166 P CA 0.100 63.102 63.100 -0.162 0.000 0.927 166 P CB 0.514 32.156 31.700 -0.097 0.000 1.444 167 N N -0.040 118.395 118.700 -0.442 0.000 2.407 167 N HA 0.090 4.854 4.740 0.040 0.000 0.182 167 N C 0.606 175.521 175.510 -0.991 0.000 1.079 167 N CA 0.083 52.721 53.050 -0.687 0.000 0.882 167 N CB 0.384 38.347 38.487 -0.875 0.000 1.106 167 N HN 0.050 nan 8.380 nan 0.000 0.461 168 A N 1.568 123.821 122.820 -0.946 0.000 2.302 168 A HA 0.404 4.748 4.320 0.040 0.000 0.295 168 A C -0.035 177.335 177.584 -0.357 0.000 1.235 168 A CA -0.305 51.317 52.037 -0.691 0.000 0.876 168 A CB -0.086 18.698 19.000 -0.360 0.000 1.133 168 A HN 0.114 nan 8.150 nan 0.000 0.533 169 I N 3.086 123.499 120.570 -0.260 0.000 2.474 169 I HA 0.255 4.449 4.170 0.040 0.000 0.287 169 I C 0.694 176.656 176.117 -0.257 0.000 1.048 169 I CA 0.723 61.915 61.300 -0.180 0.000 1.383 169 I CB 1.659 39.603 38.000 -0.093 0.000 1.412 169 I HN 0.396 nan 8.210 nan 0.000 0.531 170 V N 4.136 123.883 119.914 -0.278 0.000 3.426 170 V HA 0.104 4.248 4.120 0.040 0.000 0.279 170 V C 1.049 177.049 176.094 -0.157 0.000 1.544 170 V CA 0.212 62.201 62.300 -0.519 0.000 1.017 170 V CB 0.540 32.130 31.823 -0.387 0.000 0.821 170 V HN 0.760 nan 8.190 nan 0.000 0.432 171 S N 2.014 117.685 115.700 -0.047 0.000 2.685 171 S HA 0.018 4.512 4.470 0.040 0.000 0.240 171 S C 1.248 175.842 174.600 -0.010 0.000 0.967 171 S CA 0.488 58.696 58.200 0.013 0.000 1.009 171 S CB -0.239 62.979 63.200 0.029 0.000 0.776 171 S HN 0.834 nan 8.310 nan 0.000 0.467 172 D N 0.823 121.221 120.400 -0.003 0.000 2.289 172 D HA 0.165 4.829 4.640 0.040 0.000 0.207 172 D C 1.500 177.662 176.300 -0.231 0.000 0.966 172 D CA 0.896 54.882 54.000 -0.022 0.000 0.868 172 D CB -0.466 40.375 40.800 0.068 0.000 0.943 172 D HN 0.378 nan 8.370 nan 0.000 0.514 173 G N -0.304 108.314 108.800 -0.304 0.000 2.195 173 G HA2 -0.264 3.719 3.960 0.040 0.000 0.224 173 G HA3 -0.264 3.719 3.960 0.040 0.000 0.224 173 G C 0.308 175.130 174.900 -0.130 0.000 0.990 173 G CA 0.075 44.878 45.100 -0.495 0.000 0.639 173 G HN 0.450 nan 8.290 nan 0.000 0.514 174 K N -0.692 119.675 120.400 -0.054 0.000 2.117 174 K HA 0.515 4.859 4.320 0.040 0.000 0.240 174 K C -0.027 176.470 176.600 -0.172 0.000 1.031 174 K CA -0.846 55.392 56.287 -0.083 0.000 0.909 174 K CB 0.642 33.072 32.500 -0.118 0.000 1.097 174 K HN 0.092 nan 8.250 nan 0.000 0.492 175 Y N 1.774 121.854 120.300 -0.366 0.000 2.425 175 Y HA 0.035 4.606 4.550 0.035 0.000 0.331 175 Y C -0.357 175.090 175.900 -0.755 0.000 1.157 175 Y CA 0.434 58.300 58.100 -0.390 0.000 1.372 175 Y CB 0.421 38.746 38.460 -0.225 0.000 1.253 175 Y HN 0.394 nan 8.280 nan 0.000 0.536 176 H N 4.111 122.612 119.070 -0.950 0.000 2.865 176 H HA 0.442 5.015 4.556 0.029 0.000 0.362 176 H C -1.406 173.325 175.328 -0.995 0.000 1.114 176 H CA -0.741 54.778 56.048 -0.881 0.000 1.208 176 H CB 1.684 30.930 29.762 -0.859 0.000 1.727 176 H HN 0.412 nan 8.280 nan 0.000 0.534 177 V N 3.282 122.951 119.914 -0.408 0.000 2.409 177 V HA 0.227 4.371 4.120 0.040 0.000 0.291 177 V C 0.004 176.097 176.094 -0.002 0.000 1.020 177 V CA -0.750 61.426 62.300 -0.207 0.000 0.848 177 V CB 2.024 33.779 31.823 -0.112 0.000 0.990 177 V HN 0.461 nan 8.190 nan 0.000 0.430 178 V N 7.052 127.038 119.914 0.120 0.000 2.513 178 V HA 0.673 4.817 4.120 0.040 0.000 0.299 178 V C -0.330 175.858 176.094 0.155 0.000 1.035 178 V CA -0.526 61.876 62.300 0.170 0.000 0.889 178 V CB 1.734 33.710 31.823 0.255 0.000 0.988 178 V HN 0.930 nan 8.190 nan 0.000 0.440 179 R N 6.276 126.861 120.500 0.141 0.000 2.472 179 R HA 0.337 4.701 4.340 0.040 0.000 0.294 179 R C -1.396 174.994 176.300 0.149 0.000 1.243 179 R CA -0.378 55.801 56.100 0.133 0.000 1.023 179 R CB 1.768 32.109 30.300 0.069 0.000 1.157 179 R HN 0.716 nan 8.270 nan 0.000 0.530 180 F N 2.080 122.059 119.950 0.048 0.000 2.410 180 F HA 0.342 4.892 4.527 0.038 0.000 0.348 180 F C -0.330 175.467 175.800 -0.005 0.000 1.106 180 F CA 0.198 58.205 58.000 0.012 0.000 1.163 180 F CB 1.501 40.508 39.000 0.010 0.000 1.129 180 F HN 0.200 nan 8.300 nan 0.000 0.516 181 T N 6.973 121.008 114.554 -0.865 0.000 2.930 181 T HA 0.303 4.677 4.350 0.040 0.000 0.313 181 T C -0.448 173.716 174.700 -0.894 0.000 1.019 181 T CA -0.630 61.093 62.100 -0.629 0.000 1.004 181 T CB 0.678 69.363 68.868 -0.305 0.000 0.987 181 T HN 0.599 nan 8.240 nan 0.000 0.456 182 R N 1.800 121.849 120.500 -0.750 0.000 2.404 182 R HA 0.633 4.996 4.340 0.040 0.000 0.291 182 R C -0.628 175.526 176.300 -0.244 0.000 1.025 182 R CA -0.387 55.401 56.100 -0.519 0.000 0.991 182 R CB 1.040 31.175 30.300 -0.275 0.000 1.053 182 R HN 0.547 nan 8.270 nan 0.000 0.479 183 S N 2.204 117.796 115.700 -0.181 0.000 2.571 183 S HA 0.412 4.906 4.470 0.040 0.000 0.238 183 S C 0.114 174.669 174.600 -0.075 0.000 1.153 183 S CA 0.337 58.475 58.200 -0.104 0.000 1.141 183 S CB 0.583 63.726 63.200 -0.096 0.000 1.133 183 S HN 1.059 nan 8.310 nan 0.000 0.464 184 G N 4.150 112.914 108.800 -0.060 0.000 2.596 184 G HA2 -0.305 3.679 3.960 0.040 0.000 0.304 184 G HA3 -0.305 3.679 3.960 0.040 0.000 0.304 184 G C 1.019 175.863 174.900 -0.095 0.000 1.189 184 G CA 0.433 45.487 45.100 -0.077 0.000 0.986 184 G HN 1.499 nan 8.290 nan 0.000 0.548 185 G N 0.567 109.245 108.800 -0.204 0.000 2.539 185 G HA2 0.123 4.107 3.960 0.040 0.000 0.215 185 G HA3 0.123 4.107 3.960 0.040 0.000 0.215 185 G C 0.810 175.786 174.900 0.126 0.000 1.141 185 G CA 1.014 45.955 45.100 -0.265 0.000 0.806 185 G HN 0.791 nan 8.290 nan 0.000 0.533 186 N N 1.133 119.872 118.700 0.065 0.000 2.441 186 N HA 0.402 5.166 4.740 0.040 0.000 0.251 186 N C -0.470 175.036 175.510 -0.007 0.000 1.242 186 N CA 0.767 53.862 53.050 0.076 0.000 0.898 186 N CB 0.998 39.498 38.487 0.023 0.000 1.100 186 N HN 0.257 nan 8.380 nan 0.000 0.443 187 A N 1.449 124.254 122.820 -0.024 0.000 2.605 187 A HA 0.535 4.879 4.320 0.040 0.000 0.294 187 A C -1.127 176.356 177.584 -0.168 0.000 1.062 187 A CA -0.641 51.266 52.037 -0.217 0.000 0.682 187 A CB 1.301 20.106 19.000 -0.326 0.000 1.278 187 A HN 0.503 nan 8.150 nan 0.000 0.410 188 T N 1.180 115.545 114.554 -0.315 0.000 2.886 188 T HA 0.610 4.984 4.350 0.040 0.000 0.292 188 T C -1.447 173.149 174.700 -0.173 0.000 1.012 188 T CA -0.271 61.724 62.100 -0.175 0.000 0.982 188 T CB 1.290 70.070 68.868 -0.146 0.000 1.018 188 T HN 1.072 nan 8.240 nan 0.000 0.451 189 L N 3.746 124.964 121.223 -0.007 0.000 2.372 189 L HA 0.649 5.013 4.340 0.040 0.000 0.274 189 L C -0.763 176.158 176.870 0.086 0.000 0.988 189 L CA -0.487 54.403 54.840 0.082 0.000 0.833 189 L CB 1.771 43.933 42.059 0.172 0.000 1.236 189 L HN 0.638 nan 8.230 nan 0.000 0.410 190 Q N 3.711 123.562 119.800 0.086 0.000 2.333 190 Q HA 0.704 5.068 4.340 0.040 0.000 0.265 190 Q C -1.882 174.189 176.000 0.120 0.000 0.989 190 Q CA -0.465 55.397 55.803 0.097 0.000 0.842 190 Q CB 1.801 30.576 28.738 0.061 0.000 1.262 190 Q HN 0.561 nan 8.270 nan 0.000 0.451 191 V N 5.698 125.704 119.914 0.153 0.000 2.378 191 V HA 0.291 4.435 4.120 0.040 0.000 0.288 191 V C 0.087 176.302 176.094 0.201 0.000 1.016 191 V CA -0.438 61.952 62.300 0.149 0.000 0.840 191 V CB 1.191 33.080 31.823 0.109 0.000 0.994 191 V HN 1.086 nan 8.190 nan 0.000 0.431 192 D N 3.559 124.043 120.400 0.139 0.000 3.740 192 D HA -0.277 4.387 4.640 0.040 0.000 0.147 192 D C 1.574 177.943 176.300 0.114 0.000 0.885 192 D CA 2.261 56.339 54.000 0.130 0.000 1.051 192 D CB -0.705 40.226 40.800 0.218 0.000 0.480 192 D HN 0.789 nan 8.370 nan 0.000 0.469 193 S N -1.042 114.718 115.700 0.101 0.000 2.605 193 S HA 0.061 4.555 4.470 0.040 0.000 0.217 193 S C 0.381 174.935 174.600 -0.077 0.000 0.958 193 S CA -0.299 57.876 58.200 -0.042 0.000 0.919 193 S CB 0.098 63.191 63.200 -0.179 0.000 0.780 193 S HN 0.353 nan 8.310 nan 0.000 0.507 194 W N 3.864 125.170 121.300 0.010 0.000 2.291 194 W HA 0.415 5.081 4.660 0.011 0.000 0.312 194 W C -3.109 173.416 176.519 0.010 0.000 1.061 194 W CA -2.240 55.111 57.345 0.010 0.000 1.296 194 W CB 1.408 30.874 29.460 0.010 0.000 1.223 194 W HN 0.115 nan 8.180 nan 0.000 0.421 195 P HA 0.363 nan 4.420 nan 0.000 0.296 195 P C -0.880 176.495 177.300 0.125 0.000 1.301 195 P CA -0.339 62.833 63.100 0.120 0.000 0.862 195 P CB 2.460 34.193 31.700 0.056 0.000 1.046 196 V N 3.109 123.081 119.914 0.097 0.000 2.604 196 V HA 0.445 4.589 4.120 0.040 0.000 0.305 196 V C -0.176 175.952 176.094 0.057 0.000 1.043 196 V CA -0.613 61.737 62.300 0.084 0.000 0.888 196 V CB 1.790 33.668 31.823 0.091 0.000 0.995 196 V HN 0.471 nan 8.190 nan 0.000 0.429 197 N N 2.826 121.556 118.700 0.051 0.000 2.479 197 N HA 0.372 5.135 4.740 0.040 0.000 0.261 197 N C -0.758 174.787 175.510 0.058 0.000 0.979 197 N CA -0.462 52.610 53.050 0.038 0.000 0.930 197 N CB 2.444 40.946 38.487 0.024 0.000 1.172 197 N HN 0.810 nan 8.380 nan 0.000 0.499 198 E N 1.622 121.869 120.200 0.078 0.000 2.146 198 E HA 0.266 4.640 4.350 0.040 0.000 0.282 198 E C -0.742 175.929 176.600 0.119 0.000 0.989 198 E CA -0.547 55.923 56.400 0.117 0.000 0.799 198 E CB 0.914 30.735 29.700 0.201 0.000 1.088 198 E HN 0.336 nan 8.360 nan 0.000 0.397 199 R N 4.106 124.668 120.500 0.104 0.000 2.494 199 R HA 0.278 4.642 4.340 0.040 0.000 0.305 199 R C -1.293 175.091 176.300 0.141 0.000 0.959 199 R CA -0.737 55.432 56.100 0.116 0.000 0.864 199 R CB 0.723 31.067 30.300 0.074 0.000 1.159 199 R HN 0.628 nan 8.270 nan 0.000 0.446 200 Y N 5.878 126.209 120.300 0.051 0.000 2.511 200 Y HA 0.107 4.680 4.550 0.039 0.000 0.332 200 Y C -1.146 174.772 175.900 0.031 0.000 1.177 200 Y CA -0.790 57.339 58.100 0.049 0.000 1.422 200 Y CB 0.894 39.388 38.460 0.057 0.000 1.271 200 Y HN 0.739 nan 8.280 nan 0.000 0.550 201 P HA -0.199 nan 4.420 nan 0.000 0.221 201 P C -0.750 176.530 177.300 -0.033 0.000 1.160 201 P CA 2.322 65.304 63.100 -0.197 0.000 0.933 201 P CB 0.082 31.558 31.700 -0.372 0.000 0.793 211 S N 1.815 117.448 115.700 -0.112 0.000 2.513 211 S HA 0.456 4.950 4.470 0.040 0.000 0.276 211 S C 0.098 174.536 174.600 -0.270 0.000 1.254 211 S CA -0.716 57.361 58.200 -0.204 0.000 1.053 211 S CB 1.215 64.331 63.200 -0.140 0.000 0.958 211 S HN 0.509 nan 8.310 nan 0.000 0.491 212 Q N 1.220 120.752 119.800 -0.447 0.000 2.299 212 Q HA 0.603 4.967 4.340 0.040 0.000 0.246 212 Q C 0.720 176.610 176.000 -0.183 0.000 0.935 212 Q CA -0.261 55.285 55.803 -0.428 0.000 0.887 212 Q CB 1.373 29.706 28.738 -0.675 0.000 1.223 212 Q HN 0.914 nan 8.270 nan 0.000 0.439 213 A N 1.052 123.960 122.820 0.146 0.000 1.997 213 A HA 0.666 5.010 4.320 0.040 0.000 0.198 213 A C 0.104 177.993 177.584 0.508 0.000 1.449 213 A CA 0.759 52.973 52.037 0.295 0.000 0.908 213 A CB 0.627 19.711 19.000 0.139 0.000 0.984 213 A HN 0.667 nan 8.150 nan 0.000 0.487 214 A N -0.784 122.293 122.820 0.428 0.000 2.608 214 A HA 0.676 5.020 4.320 0.040 0.000 0.292 214 A C -1.664 175.977 177.584 0.096 0.000 1.066 214 A CA -0.380 51.770 52.037 0.189 0.000 0.676 214 A CB 0.553 19.598 19.000 0.075 0.000 1.277 214 A HN 0.298 nan 8.150 nan 0.000 0.413 215 I N 1.404 121.926 120.570 -0.081 0.000 2.418 215 I HA 0.363 4.557 4.170 0.040 0.000 0.287 215 I C -0.363 175.702 176.117 -0.088 0.000 1.008 215 I CA -0.456 60.767 61.300 -0.127 0.000 1.104 215 I CB 2.067 39.912 38.000 -0.259 0.000 1.264 215 I HN 0.522 nan 8.210 nan 0.000 0.438 216 K N 7.243 127.598 120.400 -0.075 0.000 2.221 216 K HA 0.696 5.040 4.320 0.040 0.000 0.258 216 K C -1.005 175.556 176.600 -0.065 0.000 0.944 216 K CA -0.702 55.555 56.287 -0.050 0.000 0.823 216 K CB 2.607 35.089 32.500 -0.030 0.000 1.113 216 K HN 0.471 nan 8.250 nan 0.000 0.431 217 I N 1.749 122.305 120.570 -0.023 0.000 2.382 217 I HA 0.358 4.552 4.170 0.040 0.000 0.286 217 I C 0.685 176.819 176.117 0.029 0.000 1.002 217 I CA -0.155 61.121 61.300 -0.040 0.000 1.135 217 I CB 1.408 39.432 38.000 0.040 0.000 1.288 217 I HN 0.927 nan 8.210 nan 0.000 0.448 218 G N 4.400 113.070 108.800 -0.217 0.000 2.584 218 G HA2 0.245 4.229 3.960 0.040 0.000 0.229 218 G HA3 0.245 4.229 3.960 0.040 0.000 0.229 218 G C -0.214 174.694 174.900 0.013 0.000 1.320 218 G CA -0.383 44.642 45.100 -0.126 0.000 0.891 218 G HN 1.386 nan 8.290 nan 0.000 0.573 219 G N -1.494 107.379 108.800 0.121 0.000 2.299 219 G HA2 0.667 4.650 3.960 0.040 0.000 0.312 219 G HA3 0.667 4.650 3.960 0.040 0.000 0.312 219 G C 0.169 175.137 174.900 0.113 0.000 1.654 219 G CA 0.523 45.675 45.100 0.086 0.000 0.912 219 G HN 1.510 nan 8.290 nan 0.000 0.667 220 R N 0.625 121.179 120.500 0.091 0.000 2.312 220 R HA 0.207 4.571 4.340 0.040 0.000 0.205 220 R C -0.089 176.245 176.300 0.058 0.000 0.904 220 R CA 0.805 56.956 56.100 0.086 0.000 1.052 220 R CB 0.339 30.685 30.300 0.077 0.000 1.014 220 R HN 0.373 nan 8.270 nan 0.000 0.503 221 D N 1.409 121.836 120.400 0.044 0.000 2.945 221 D HA -0.034 4.629 4.640 0.040 0.000 0.366 221 D C -0.149 176.164 176.300 0.021 0.000 1.352 221 D CA -0.423 53.594 54.000 0.029 0.000 0.810 221 D CB 0.439 41.252 40.800 0.021 0.000 1.170 221 D HN 0.386 nan 8.370 nan 0.000 0.461 222 Q N -0.087 119.729 119.800 0.026 0.000 2.144 222 Q HA 0.258 4.622 4.340 0.040 0.000 0.305 222 Q C 0.520 176.531 176.000 0.018 0.000 0.876 222 Q CA -0.741 55.072 55.803 0.016 0.000 1.130 222 Q CB 0.036 28.781 28.738 0.011 0.000 1.267 222 Q HN 0.142 nan 8.270 nan 0.000 0.433 223 G N 3.314 112.126 108.800 0.020 0.000 2.337 223 G HA2 -0.141 3.843 3.960 0.040 0.000 0.265 223 G HA3 -0.141 3.843 3.960 0.040 0.000 0.265 223 G C 0.334 175.241 174.900 0.012 0.000 0.745 223 G CA -0.101 45.010 45.100 0.018 0.000 1.005 223 G HN 0.458 nan 8.290 nan 0.000 0.323 224 R N 3.497 124.005 120.500 0.014 0.000 2.347 224 R HA 0.287 4.651 4.340 0.040 0.000 0.304 224 R C -2.784 173.535 176.300 0.032 0.000 1.072 224 R CA -1.823 54.288 56.100 0.017 0.000 0.980 224 R CB 0.656 30.962 30.300 0.010 0.000 0.986 224 R HN 0.192 nan 8.270 nan 0.000 0.448 225 P HA 0.130 nan 4.420 nan 0.000 0.276 225 P C -0.587 176.769 177.300 0.094 0.000 1.261 225 P CA -0.692 62.455 63.100 0.078 0.000 0.800 225 P CB 0.313 32.063 31.700 0.083 0.000 1.066 226 F N 1.373 121.319 119.950 -0.006 0.000 2.572 226 F HA 0.109 4.658 4.527 0.037 0.000 0.370 226 F C 0.173 175.980 175.800 0.013 0.000 1.103 226 F CA 0.884 58.857 58.000 -0.045 0.000 1.286 226 F CB 0.214 39.120 39.000 -0.157 0.000 1.105 226 F HN 0.193 nan 8.300 nan 0.000 0.583 227 Q N 4.249 123.454 119.800 -0.992 0.000 2.331 227 Q HA 0.621 4.985 4.340 0.040 0.000 0.272 227 Q C -0.249 175.203 176.000 -0.913 0.000 1.062 227 Q CA -0.549 54.834 55.803 -0.700 0.000 0.806 227 Q CB 2.247 30.822 28.738 -0.271 0.000 1.312 227 Q HN 1.089 nan 8.270 nan 0.000 0.431 228 G N 1.497 110.016 108.800 -0.468 0.000 2.260 228 G HA2 -0.029 3.955 3.960 0.040 0.000 0.250 228 G HA3 -0.029 3.955 3.960 0.040 0.000 0.250 228 G C -1.916 173.092 174.900 0.180 0.000 1.340 228 G CA -0.678 44.330 45.100 -0.154 0.000 1.056 228 G HN 0.591 nan 8.290 nan 0.000 0.471 229 Q N -0.834 119.172 119.800 0.342 0.000 2.305 229 Q HA 0.732 5.096 4.340 0.040 0.000 0.271 229 Q C -1.245 175.053 176.000 0.497 0.000 1.046 229 Q CA -1.032 55.057 55.803 0.477 0.000 0.798 229 Q CB 2.835 31.784 28.738 0.352 0.000 1.286 229 Q HN 0.676 nan 8.270 nan 0.000 0.435 230 V N 1.613 121.836 119.914 0.515 0.000 2.630 230 V HA 0.716 4.860 4.120 0.040 0.000 0.305 230 V C -0.420 175.920 176.094 0.411 0.000 1.046 230 V CA -0.527 62.008 62.300 0.391 0.000 0.934 230 V CB 1.631 33.575 31.823 0.201 0.000 1.003 230 V HN 0.881 nan 8.190 nan 0.000 0.451 231 S N 2.158 118.074 115.700 0.360 0.000 2.548 231 S HA 0.643 5.137 4.470 0.040 0.000 0.276 231 S C 0.294 175.063 174.600 0.282 0.000 1.129 231 S CA 0.240 58.634 58.200 0.323 0.000 0.931 231 S CB 1.420 64.838 63.200 0.362 0.000 1.068 231 S HN 2.144 nan 8.310 nan 0.000 0.480 232 G N 3.406 112.349 108.800 0.239 0.000 2.386 232 G HA2 -0.225 3.759 3.960 0.040 0.000 0.295 232 G HA3 -0.225 3.759 3.960 0.040 0.000 0.295 232 G C -0.137 174.896 174.900 0.223 0.000 0.979 232 G CA 0.731 45.958 45.100 0.212 0.000 1.193 232 G HN 1.035 nan 8.290 nan 0.000 0.508 233 L N 0.259 121.613 121.223 0.219 0.000 2.426 233 L HA 0.710 5.074 4.340 0.040 0.000 0.271 233 L C 0.048 177.066 176.870 0.247 0.000 1.169 233 L CA -0.965 53.999 54.840 0.206 0.000 0.836 233 L CB 0.721 42.870 42.059 0.150 0.000 1.112 233 L HN 0.341 nan 8.230 nan 0.000 0.465 234 Y N 5.028 125.404 120.300 0.126 0.000 2.354 234 Y HA 0.385 4.960 4.550 0.041 0.000 0.330 234 Y C -1.886 174.129 175.900 0.193 0.000 1.011 234 Y CA -0.787 57.386 58.100 0.122 0.000 1.099 234 Y CB 1.205 39.720 38.460 0.092 0.000 1.179 234 Y HN 0.559 nan 8.280 nan 0.000 0.442 235 Y N 6.867 126.894 120.300 -0.454 0.000 2.322 235 Y HA 0.318 4.891 4.550 0.039 0.000 0.324 235 Y C -0.302 175.356 175.900 -0.404 0.000 1.027 235 Y CA -1.275 56.658 58.100 -0.277 0.000 1.179 235 Y CB 0.754 39.167 38.460 -0.079 0.000 1.136 235 Y HN 0.829 nan 8.280 nan 0.000 0.449 236 N N 4.122 122.379 118.700 -0.738 0.000 2.714 236 N HA -0.216 4.548 4.740 0.040 0.000 0.252 236 N C 0.964 176.259 175.510 -0.358 0.000 1.014 236 N CA 1.914 54.673 53.050 -0.485 0.000 0.735 236 N CB -1.167 37.025 38.487 -0.492 0.000 0.924 236 N HN 1.340 nan 8.380 nan 0.000 0.540 237 G N -2.245 106.178 108.800 -0.628 0.000 2.258 237 G HA2 -0.304 3.680 3.960 0.040 0.000 0.233 237 G HA3 -0.304 3.680 3.960 0.040 0.000 0.233 237 G C -0.025 174.669 174.900 -0.344 0.000 1.006 237 G CA 0.178 45.087 45.100 -0.318 0.000 0.620 237 G HN 0.394 nan 8.290 nan 0.000 0.511 238 L N 1.264 122.229 121.223 -0.431 0.000 2.278 238 L HA 0.417 4.781 4.340 0.040 0.000 0.287 238 L C 0.360 177.075 176.870 -0.258 0.000 1.072 238 L CA -0.391 54.260 54.840 -0.314 0.000 0.819 238 L CB 1.169 42.967 42.059 -0.435 0.000 1.176 238 L HN 0.059 nan 8.230 nan 0.000 0.435 239 K N 3.087 123.435 120.400 -0.087 0.000 2.222 239 K HA 0.138 4.482 4.320 0.040 0.000 0.243 239 K C 1.012 177.634 176.600 0.036 0.000 1.160 239 K CA -0.306 56.005 56.287 0.041 0.000 1.090 239 K CB 0.849 33.423 32.500 0.123 0.000 1.694 239 K HN 0.439 nan 8.250 nan 0.000 0.361 240 V N 1.781 121.693 119.914 -0.004 0.000 2.469 240 V HA -0.291 3.853 4.120 0.040 0.000 0.251 240 V C 1.999 178.152 176.094 0.098 0.000 1.064 240 V CA 1.606 63.912 62.300 0.011 0.000 1.066 240 V CB -0.559 31.243 31.823 -0.035 0.000 0.667 240 V HN 0.697 nan 8.190 nan 0.000 0.461 241 L N 0.035 121.350 121.223 0.154 0.000 2.027 241 L HA -0.145 4.219 4.340 0.040 0.000 0.206 241 L C 2.810 179.859 176.870 0.299 0.000 1.074 241 L CA 1.657 56.663 54.840 0.276 0.000 0.745 241 L CB -0.898 41.366 42.059 0.341 0.000 0.898 241 L HN 0.385 nan 8.230 nan 0.000 0.433 242 A N 0.364 123.301 122.820 0.194 0.000 1.908 242 A HA -0.179 4.165 4.320 0.040 0.000 0.218 242 A C 2.212 179.880 177.584 0.140 0.000 1.181 242 A CA 1.403 53.530 52.037 0.150 0.000 0.627 242 A CB -0.735 18.332 19.000 0.112 0.000 0.818 242 A HN 0.382 nan 8.150 nan 0.000 0.445 243 L N -0.910 120.389 121.223 0.126 0.000 2.191 243 L HA -0.197 4.167 4.340 0.040 0.000 0.212 243 L C 3.029 179.961 176.870 0.103 0.000 1.103 243 L CA 0.874 55.781 54.840 0.113 0.000 0.769 243 L CB -0.703 41.440 42.059 0.139 0.000 0.908 243 L HN 0.473 nan 8.230 nan 0.000 0.438 244 A N 0.500 123.394 122.820 0.122 0.000 1.841 244 A HA -0.144 4.200 4.320 0.040 0.000 0.214 244 A C 2.602 180.289 177.584 0.171 0.000 1.195 244 A CA 1.625 53.721 52.037 0.099 0.000 0.611 244 A CB -0.793 18.210 19.000 0.005 0.000 0.835 244 A HN 0.358 nan 8.150 nan 0.000 0.443 245 A N 0.665 123.639 122.820 0.258 0.000 1.986 245 A HA -0.201 4.143 4.320 0.040 0.000 0.220 245 A C 1.755 179.397 177.584 0.097 0.000 1.171 245 A CA 1.770 53.913 52.037 0.177 0.000 0.640 245 A CB -0.613 18.451 19.000 0.108 0.000 0.811 245 A HN 0.787 nan 8.150 nan 0.000 0.451 246 E N -0.558 119.692 120.200 0.084 0.000 2.419 246 E HA 0.273 4.647 4.350 0.040 0.000 0.190 246 E C -0.242 176.384 176.600 0.043 0.000 1.040 246 E CA 0.425 56.859 56.400 0.056 0.000 0.900 246 E CB -0.360 29.371 29.700 0.052 0.000 1.054 246 E HN 0.210 nan 8.360 nan 0.000 0.462 247 S N 1.675 117.401 115.700 0.045 0.000 3.484 247 S HA -0.159 4.335 4.470 0.040 0.000 0.384 247 S C -0.277 174.325 174.600 0.004 0.000 0.932 247 S CA 1.063 59.275 58.200 0.020 0.000 1.293 247 S CB -1.306 61.902 63.200 0.013 0.000 0.919 247 S HN 0.592 nan 8.310 nan 0.000 0.540 248 D N 1.792 122.195 120.400 0.005 0.000 2.343 248 D HA 0.187 4.850 4.640 0.040 0.000 0.255 248 D C -0.638 175.622 176.300 -0.066 0.000 1.187 248 D CA -1.976 52.016 54.000 -0.014 0.000 0.875 248 D CB 1.081 41.891 40.800 0.017 0.000 1.136 248 D HN 0.130 nan 8.370 nan 0.000 0.469 249 P HA -0.158 nan 4.420 nan 0.000 0.218 249 P C 0.703 177.904 177.300 -0.165 0.000 1.146 249 P CA 0.832 63.875 63.100 -0.095 0.000 0.813 249 P CB 0.412 32.070 31.700 -0.071 0.000 0.778 250 N N -0.316 118.230 118.700 -0.257 0.000 2.381 250 N HA -0.035 4.729 4.740 0.040 0.000 0.182 250 N C 0.482 175.693 175.510 -0.499 0.000 1.025 250 N CA 0.536 53.294 53.050 -0.487 0.000 0.888 250 N CB -0.375 37.574 38.487 -0.896 0.000 0.965 250 N HN 0.110 nan 8.380 nan 0.000 0.438 251 V N 2.278 122.009 119.914 -0.306 0.000 2.368 251 V HA 0.158 4.302 4.120 0.040 0.000 0.266 251 V C 0.559 176.570 176.094 -0.140 0.000 1.045 251 V CA -0.634 61.555 62.300 -0.185 0.000 0.899 251 V CB 0.817 32.597 31.823 -0.072 0.000 1.006 251 V HN 0.132 nan 8.190 nan 0.000 0.470 252 R N 3.431 123.851 120.500 -0.133 0.000 2.368 252 R HA 0.555 4.919 4.340 0.040 0.000 0.302 252 R C -0.320 175.921 176.300 -0.098 0.000 1.002 252 R CA -0.195 55.843 56.100 -0.102 0.000 0.929 252 R CB 1.504 31.749 30.300 -0.091 0.000 1.073 252 R HN 0.639 nan 8.270 nan 0.000 0.464 253 T N 2.919 117.418 114.554 -0.092 0.000 2.807 253 T HA 0.370 4.743 4.350 0.040 0.000 0.279 253 T C -1.336 173.314 174.700 -0.082 0.000 0.993 253 T CA -0.535 61.499 62.100 -0.109 0.000 0.970 253 T CB 0.892 69.684 68.868 -0.127 0.000 0.950 253 T HN 0.737 nan 8.240 nan 0.000 0.441 254 E N 2.101 122.254 120.200 -0.078 0.000 2.331 254 E HA 0.642 5.016 4.350 0.040 0.000 0.275 254 E C 0.141 176.718 176.600 -0.038 0.000 0.895 254 E CA -0.802 55.570 56.400 -0.046 0.000 0.753 254 E CB 2.108 31.794 29.700 -0.023 0.000 1.216 254 E HN 0.989 nan 8.360 nan 0.000 0.434 255 G N 1.548 110.336 108.800 -0.020 0.000 2.443 255 G HA2 -0.213 3.771 3.960 0.040 0.000 0.209 255 G HA3 -0.213 3.771 3.960 0.040 0.000 0.209 255 G C -1.185 173.726 174.900 0.019 0.000 1.176 255 G CA -0.537 44.576 45.100 0.022 0.000 1.074 255 G HN 0.680 nan 8.290 nan 0.000 0.577 256 H N 0.334 119.389 119.070 -0.026 0.000 2.645 256 H HA 0.716 5.296 4.556 0.040 0.000 0.257 256 H C 0.098 175.392 175.328 -0.056 0.000 1.269 256 H CA -0.607 55.429 56.048 -0.020 0.000 1.409 256 H CB 0.035 29.807 29.762 0.016 0.000 1.434 256 H HN 0.467 nan 8.280 nan 0.000 0.505 257 L N 2.958 124.202 121.223 0.036 0.000 2.322 257 L HA 0.632 4.996 4.340 0.040 0.000 0.269 257 L C -0.324 176.607 176.870 0.102 0.000 1.012 257 L CA -1.027 53.808 54.840 -0.009 0.000 0.815 257 L CB 1.760 43.734 42.059 -0.140 0.000 1.295 257 L HN 0.474 nan 8.230 nan 0.000 0.438 258 R N 2.215 122.811 120.500 0.160 0.000 2.508 258 R HA 0.319 4.683 4.340 0.040 0.000 0.283 258 R C -1.818 174.516 176.300 0.057 0.000 1.120 258 R CA -0.794 55.378 56.100 0.121 0.000 0.958 258 R CB 2.034 32.396 30.300 0.103 0.000 1.215 258 R HN 0.371 nan 8.270 nan 0.000 0.427 259 L N 5.102 126.288 121.223 -0.063 0.000 2.315 259 L HA 0.402 4.766 4.340 0.040 0.000 0.283 259 L C -0.810 175.961 176.870 -0.165 0.000 1.089 259 L CA 0.232 54.876 54.840 -0.326 0.000 0.833 259 L CB 1.132 42.994 42.059 -0.327 0.000 1.170 259 L HN 0.344 nan 8.230 nan 0.000 0.442 260 V N 0.000 119.821 119.914 -0.155 0.000 2.409 260 V HA 0.000 4.144 4.120 0.040 0.000 0.244 260 V CA 0.000 62.259 62.300 -0.068 0.000 1.235 260 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 260 V HN 0.000 nan 8.190 nan 0.000 0.556