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_B DATA FIRST_RESID 87 DATA SEQUENCE TTYIFGKGGA LITYTWPPND RPSTRMDRLA VGFSTHQRSA VLVRVDSASG DATA SEQUENCE LGDYLQLHID QGTVGVIFNV GTDDITIDEP NAIVSDGKYH VVRFTRSGGN DATA SEQUENCE ATLQVDSWPV NERYPXXXXX XIFNSQAAIK IGGRDQGRPF QGQVSGLYYN DATA SEQUENCE GLKVLALAAE SDPNVRTEGH LRLV 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 87 T HA 0.000 nan 4.350 nan 0.000 0.228 87 T C 0.000 174.755 174.700 0.092 0.000 1.109 87 T CA 0.000 62.127 62.100 0.045 0.000 1.349 87 T CB 0.000 68.925 68.868 0.096 0.000 0.612 88 T N 1.282 115.855 114.554 0.032 0.000 2.861 88 T HA 0.804 5.154 4.350 -0.000 0.000 0.287 88 T C -1.274 173.449 174.700 0.038 0.000 1.003 88 T CA -0.639 61.532 62.100 0.117 0.000 0.977 88 T CB 1.375 70.311 68.868 0.113 0.000 0.996 88 T HN 0.420 nan 8.240 nan 0.000 0.448 89 Y N 1.748 122.169 120.300 0.201 0.000 2.429 89 Y HA 0.635 5.185 4.550 0.000 0.000 0.342 89 Y C 0.157 176.231 175.900 0.289 0.000 1.004 89 Y CA -1.226 56.992 58.100 0.197 0.000 1.075 89 Y CB 1.891 40.475 38.460 0.206 0.000 1.214 89 Y HN 0.622 nan 8.280 nan 0.000 0.455 90 I N 4.177 124.953 120.570 0.343 0.000 2.321 90 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 90 I C -1.124 175.175 176.117 0.303 0.000 0.998 90 I CA -0.463 61.036 61.300 0.332 0.000 1.227 90 I CB 0.589 38.706 38.000 0.194 0.000 1.368 90 I HN 0.406 nan 8.210 nan 0.000 0.466 91 F N 4.839 124.940 119.950 0.252 0.000 2.390 91 F HA 0.452 4.979 4.527 -0.000 0.000 0.361 91 F C 1.021 176.918 175.800 0.161 0.000 1.124 91 F CA -0.326 57.815 58.000 0.234 0.000 1.149 91 F CB 1.053 40.264 39.000 0.352 0.000 1.160 91 F HN 0.404 nan 8.300 nan 0.000 0.501 92 G N 2.898 111.879 108.800 0.302 0.000 2.568 92 G HA2 0.334 4.294 3.960 -0.000 0.000 0.293 92 G HA3 0.334 4.294 3.960 -0.000 0.000 0.293 92 G C -0.606 174.345 174.900 0.085 0.000 1.347 92 G CA -0.965 44.294 45.100 0.265 0.000 1.039 92 G HN 0.398 nan 8.290 nan 0.000 0.523 93 K N -0.317 120.021 120.400 -0.104 0.000 2.448 93 K HA 0.354 4.674 4.320 -0.000 0.000 0.278 93 K C 1.112 177.622 176.600 -0.150 0.000 1.009 93 K CA 1.198 57.401 56.287 -0.141 0.000 0.995 93 K CB 0.789 33.181 32.500 -0.179 0.000 0.917 93 K HN 0.983 nan 8.250 nan 0.000 0.481 94 G N 1.532 110.303 108.800 -0.050 0.000 2.234 94 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.235 94 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.235 94 G C 0.405 175.340 174.900 0.058 0.000 0.997 94 G CA 0.003 45.100 45.100 -0.005 0.000 0.623 94 G HN 1.240 nan 8.290 nan 0.000 0.514 95 G N -0.540 108.322 108.800 0.102 0.000 2.767 95 G HA2 0.479 4.439 3.960 -0.000 0.000 0.686 95 G HA3 0.479 4.439 3.960 -0.000 0.000 0.686 95 G C 0.096 175.109 174.900 0.190 0.000 1.213 95 G CA 0.828 46.039 45.100 0.186 0.000 0.803 95 G HN 2.223 nan 8.290 nan 0.000 0.603 96 A N 2.048 125.028 122.820 0.267 0.000 2.392 96 A HA 1.042 5.362 4.320 -0.000 0.000 0.283 96 A C -0.236 177.471 177.584 0.205 0.000 1.197 96 A CA -0.430 51.622 52.037 0.024 0.000 0.895 96 A CB 2.013 20.720 19.000 -0.489 0.000 1.400 96 A HN 2.325 nan 8.150 nan 0.000 0.461 97 L N 0.460 121.704 121.223 0.036 0.000 2.641 97 L HA 0.533 4.873 4.340 -0.000 0.000 0.261 97 L C -2.104 174.780 176.870 0.022 0.000 0.926 97 L CA -0.165 54.771 54.840 0.161 0.000 0.917 97 L CB 1.288 43.407 42.059 0.099 0.000 1.361 97 L HN 0.729 nan 8.230 nan 0.000 0.417 98 I N 3.882 124.502 120.570 0.082 0.000 2.406 98 I HA 0.478 4.648 4.170 -0.000 0.000 0.290 98 I C -0.309 175.796 176.117 -0.019 0.000 0.999 98 I CA -0.328 60.955 61.300 -0.027 0.000 1.124 98 I CB 2.264 40.224 38.000 -0.066 0.000 1.289 98 I HN 0.531 nan 8.210 nan 0.000 0.441 99 T N 4.426 118.952 114.554 -0.046 0.000 2.847 99 T HA 0.302 4.652 4.350 -0.000 0.000 0.291 99 T C -0.896 173.762 174.700 -0.069 0.000 0.998 99 T CA -0.535 61.535 62.100 -0.050 0.000 0.967 99 T CB 0.806 69.643 68.868 -0.052 0.000 0.954 99 T HN 0.320 nan 8.240 nan 0.000 0.441 100 Y N 2.767 122.939 120.300 -0.213 0.000 2.327 100 Y HA 0.444 4.994 4.550 0.000 0.000 0.336 100 Y C -0.030 175.672 175.900 -0.329 0.000 1.035 100 Y CA -0.140 57.778 58.100 -0.303 0.000 1.165 100 Y CB 0.879 39.076 38.460 -0.438 0.000 1.181 100 Y HN 0.574 nan 8.280 nan 0.000 0.494 101 T N 6.860 121.047 114.554 -0.612 0.000 2.842 101 T HA 0.116 4.466 4.350 -0.000 0.000 0.308 101 T C -0.734 173.740 174.700 -0.376 0.000 1.041 101 T CA -0.556 61.352 62.100 -0.320 0.000 0.964 101 T CB 0.127 68.886 68.868 -0.181 0.000 0.972 101 T HN 0.528 nan 8.240 nan 0.000 0.460 102 W N 4.313 125.605 121.300 -0.013 0.000 2.347 102 W HA 0.115 4.775 4.660 -0.001 0.000 0.333 102 W C -2.206 174.302 176.519 -0.018 0.000 1.383 102 W CA -1.938 55.455 57.345 0.080 0.000 1.283 102 W CB -0.471 29.081 29.460 0.154 0.000 1.253 102 W HN 0.420 nan 8.180 nan 0.000 0.563 103 P HA -0.112 nan 4.420 nan 0.000 0.264 103 P C -1.586 175.783 177.300 0.114 0.000 1.173 103 P CA -0.184 62.971 63.100 0.093 0.000 0.761 103 P CB -0.000 31.750 31.700 0.083 0.000 0.794 104 P HA -0.194 nan 4.420 nan 0.000 0.218 104 P C 0.127 177.454 177.300 0.045 0.000 1.152 104 P CA 1.808 64.939 63.100 0.053 0.000 0.857 104 P CB -0.097 31.621 31.700 0.031 0.000 0.787 105 N N -2.121 116.604 118.700 0.043 0.000 2.365 105 N HA 0.057 4.797 4.740 -0.000 0.000 0.257 105 N C -0.048 175.479 175.510 0.027 0.000 1.287 105 N CA -0.018 53.046 53.050 0.024 0.000 0.882 105 N CB 0.159 38.655 38.487 0.015 0.000 1.250 105 N HN -0.101 nan 8.380 nan 0.000 0.507 106 D N 0.323 120.759 120.400 0.060 0.000 2.501 106 D HA 0.134 4.774 4.640 -0.000 0.000 0.226 106 D C -0.153 176.137 176.300 -0.017 0.000 1.198 106 D CA -0.057 53.983 54.000 0.067 0.000 0.830 106 D CB 0.442 41.337 40.800 0.160 0.000 1.014 106 D HN 0.157 nan 8.370 nan 0.000 0.496 107 R N 1.974 122.428 120.500 -0.077 0.000 2.370 107 R HA 0.176 4.516 4.340 -0.000 0.000 0.309 107 R C -2.223 173.851 176.300 -0.378 0.000 1.059 107 R CA -0.860 55.079 56.100 -0.267 0.000 0.981 107 R CB 0.528 30.745 30.300 -0.137 0.000 0.972 107 R HN 0.010 nan 8.270 nan 0.000 0.437 108 P HA 0.111 nan 4.420 nan 0.000 0.296 108 P C -1.018 176.048 177.300 -0.390 0.000 1.306 108 P CA -0.698 62.123 63.100 -0.466 0.000 0.818 108 P CB 1.801 33.179 31.700 -0.537 0.000 0.969 109 S N 1.505 117.072 115.700 -0.222 0.000 2.462 109 S HA 0.653 5.123 4.470 -0.000 0.000 0.294 109 S C 0.088 174.627 174.600 -0.101 0.000 1.144 109 S CA -0.422 57.700 58.200 -0.130 0.000 1.088 109 S CB 0.350 63.525 63.200 -0.043 0.000 1.009 109 S HN 0.534 nan 8.310 nan 0.000 0.484 110 T N 0.624 115.132 114.554 -0.077 0.000 2.912 110 T HA 0.534 4.884 4.350 -0.000 0.000 0.288 110 T C 0.611 175.234 174.700 -0.129 0.000 1.030 110 T CA -1.189 60.849 62.100 -0.103 0.000 1.020 110 T CB 1.574 70.361 68.868 -0.134 0.000 1.056 110 T HN 0.607 nan 8.240 nan 0.000 0.480 111 R N 0.808 121.225 120.500 -0.138 0.000 2.240 111 R HA 0.261 4.601 4.340 -0.000 0.000 0.203 111 R C 0.663 176.805 176.300 -0.263 0.000 1.011 111 R CA 0.659 56.654 56.100 -0.174 0.000 1.007 111 R CB -0.164 30.076 30.300 -0.100 0.000 0.911 111 R HN 0.736 nan 8.270 nan 0.000 0.468 112 M N -0.809 118.655 119.600 -0.228 0.000 2.284 112 M HA 0.446 4.926 4.480 -0.000 0.000 0.281 112 M C -2.002 174.180 176.300 -0.197 0.000 1.083 112 M CA -0.798 54.361 55.300 -0.236 0.000 0.965 112 M CB 2.741 35.228 32.600 -0.188 0.000 1.717 112 M HN -0.271 nan 8.290 nan 0.000 0.479 113 D N 2.079 122.365 120.400 -0.190 0.000 2.272 113 D HA 0.685 5.325 4.640 -0.000 0.000 0.247 113 D C -1.055 175.164 176.300 -0.136 0.000 0.990 113 D CA -0.495 53.432 54.000 -0.121 0.000 0.931 113 D CB 2.662 43.534 40.800 0.120 0.000 1.195 113 D HN 0.651 nan 8.370 nan 0.000 0.477 114 R N 1.254 121.690 120.500 -0.106 0.000 2.518 114 R HA 0.417 4.757 4.340 -0.000 0.000 0.287 114 R C -2.305 174.086 176.300 0.151 0.000 1.135 114 R CA -0.620 55.480 56.100 -0.001 0.000 0.967 114 R CB 0.556 30.871 30.300 0.026 0.000 1.212 114 R HN 0.297 nan 8.270 nan 0.000 0.422 115 L N 3.252 124.665 121.223 0.316 0.000 2.362 115 L HA 0.968 5.308 4.340 -0.000 0.000 0.271 115 L C -1.440 175.616 176.870 0.310 0.000 1.002 115 L CA -0.292 54.782 54.840 0.389 0.000 0.818 115 L CB 2.266 44.578 42.059 0.421 0.000 1.298 115 L HN 0.842 nan 8.230 nan 0.000 0.420 116 A N 4.717 127.720 122.820 0.305 0.000 2.497 116 A HA 0.711 5.031 4.320 -0.000 0.000 0.280 116 A C -1.779 175.935 177.584 0.217 0.000 1.065 116 A CA -0.469 51.713 52.037 0.241 0.000 0.781 116 A CB 1.105 20.240 19.000 0.224 0.000 1.289 116 A HN 0.498 nan 8.150 nan 0.000 0.415 117 V N 1.045 121.068 119.914 0.182 0.000 2.604 117 V HA 0.859 4.979 4.120 -0.000 0.000 0.305 117 V C 0.648 176.863 176.094 0.201 0.000 1.043 117 V CA -0.280 62.127 62.300 0.179 0.000 0.888 117 V CB 1.969 33.863 31.823 0.118 0.000 0.995 117 V HN 1.206 nan 8.190 nan 0.000 0.429 118 G N 3.472 112.390 108.800 0.198 0.000 2.422 118 G HA2 0.773 4.733 3.960 -0.000 0.000 0.317 118 G HA3 0.773 4.733 3.960 -0.000 0.000 0.317 118 G C -1.131 173.855 174.900 0.144 0.000 1.210 118 G CA -0.379 44.761 45.100 0.066 0.000 0.930 118 G HN 0.848 nan 8.290 nan 0.000 0.468 119 F N 0.631 120.440 119.950 -0.234 0.000 2.711 119 F HA 0.856 5.384 4.527 0.000 0.000 0.313 119 F C -0.494 175.301 175.800 -0.009 0.000 1.141 119 F CA -1.390 56.594 58.000 -0.026 0.000 0.941 119 F CB 1.767 40.753 39.000 -0.023 0.000 1.349 119 F HN 0.615 nan 8.300 nan 0.000 0.464 120 S N 0.341 116.246 115.700 0.342 0.000 2.536 120 S HA 0.802 5.272 4.470 -0.000 0.000 0.271 120 S C -1.095 173.734 174.600 0.381 0.000 1.134 120 S CA -0.343 57.996 58.200 0.232 0.000 0.897 120 S CB 1.596 64.869 63.200 0.122 0.000 1.094 120 S HN 1.291 nan 8.310 nan 0.000 0.473 121 T N 0.182 114.896 114.554 0.266 0.000 2.830 121 T HA 0.486 4.836 4.350 -0.000 0.000 0.322 121 T C -0.929 173.763 174.700 -0.013 0.000 1.501 121 T CA -0.451 61.736 62.100 0.146 0.000 1.036 121 T CB 1.184 70.183 68.868 0.219 0.000 1.379 121 T HN 0.793 nan 8.240 nan 0.000 0.493 122 H N 0.496 119.599 119.070 0.056 0.000 2.592 122 H HA 0.371 4.927 4.556 -0.000 0.000 0.265 122 H C 0.771 176.115 175.328 0.028 0.000 0.955 122 H CA -0.003 56.072 56.048 0.044 0.000 1.175 122 H CB 0.472 30.245 29.762 0.018 0.000 1.433 122 H HN 0.307 nan 8.280 nan 0.000 0.537 123 Q N 1.186 121.048 119.800 0.104 0.000 2.271 123 Q HA -0.007 4.333 4.340 -0.000 0.000 0.273 123 Q C 1.147 177.188 176.000 0.069 0.000 1.051 123 Q CA -0.061 55.775 55.803 0.057 0.000 0.901 123 Q CB 1.322 30.058 28.738 -0.004 0.000 1.174 123 Q HN 0.282 nan 8.270 nan 0.000 0.385 124 R N 1.997 122.530 120.500 0.054 0.000 2.096 124 R HA -0.157 4.183 4.340 -0.000 0.000 0.240 124 R C 0.270 176.597 176.300 0.044 0.000 1.139 124 R CA 1.852 57.979 56.100 0.044 0.000 0.952 124 R CB 0.220 30.538 30.300 0.031 0.000 0.854 124 R HN 0.679 nan 8.270 nan 0.000 0.436 125 S N -2.281 113.446 115.700 0.045 0.000 2.536 125 S HA 0.839 5.309 4.470 -0.000 0.000 0.271 125 S C -1.076 173.561 174.600 0.062 0.000 1.134 125 S CA -0.469 57.761 58.200 0.051 0.000 0.897 125 S CB 2.284 65.504 63.200 0.034 0.000 1.094 125 S HN 0.360 nan 8.310 nan 0.000 0.473 126 A N 1.223 124.091 122.820 0.080 0.000 2.564 126 A HA 0.772 5.092 4.320 -0.000 0.000 0.291 126 A C -1.683 175.938 177.584 0.063 0.000 1.102 126 A CA -0.746 51.357 52.037 0.110 0.000 0.660 126 A CB 0.948 20.104 19.000 0.260 0.000 1.283 126 A HN 1.292 nan 8.150 nan 0.000 0.430 127 V N 1.353 121.287 119.914 0.033 0.000 2.417 127 V HA 0.384 4.504 4.120 -0.000 0.000 0.291 127 V C 0.580 176.534 176.094 -0.233 0.000 1.024 127 V CA -0.098 62.169 62.300 -0.056 0.000 0.861 127 V CB 1.132 32.937 31.823 -0.031 0.000 0.985 127 V HN 0.837 nan 8.190 nan 0.000 0.436 128 L N 4.575 125.575 121.223 -0.372 0.000 2.265 128 L HA 0.303 4.643 4.340 -0.000 0.000 0.195 128 L C 0.097 176.706 176.870 -0.434 0.000 1.083 128 L CA 0.848 55.309 54.840 -0.631 0.000 0.798 128 L CB 0.546 42.129 42.059 -0.794 0.000 0.989 128 L HN 0.432 nan 8.230 nan 0.000 0.472 129 V N -0.174 119.563 119.914 -0.295 0.000 2.680 129 V HA 0.449 4.568 4.120 -0.000 0.000 0.309 129 V C -0.663 175.340 176.094 -0.152 0.000 1.052 129 V CA -0.640 61.530 62.300 -0.217 0.000 0.908 129 V CB 1.886 33.589 31.823 -0.200 0.000 1.001 129 V HN 0.177 nan 8.190 nan 0.000 0.431 130 R N 2.393 122.819 120.500 -0.124 0.000 2.521 130 R HA 0.547 4.887 4.340 -0.000 0.000 0.295 130 R C -1.449 174.818 176.300 -0.056 0.000 1.183 130 R CA -0.448 55.611 56.100 -0.068 0.000 0.957 130 R CB 2.123 32.401 30.300 -0.038 0.000 1.171 130 R HN 0.574 nan 8.270 nan 0.000 0.494 131 V N 3.007 122.897 119.914 -0.040 0.000 2.461 131 V HA 0.159 4.279 4.120 -0.000 0.000 0.275 131 V C 0.210 176.391 176.094 0.145 0.000 1.047 131 V CA -0.241 62.073 62.300 0.023 0.000 0.955 131 V CB 1.171 32.992 31.823 -0.005 0.000 0.988 131 V HN 0.560 nan 8.190 nan 0.000 0.471 132 D N 2.683 123.165 120.400 0.136 0.000 2.168 132 D HA 0.433 5.073 4.640 -0.000 0.000 0.246 132 D C 0.211 176.586 176.300 0.124 0.000 1.050 132 D CA -0.002 54.078 54.000 0.133 0.000 0.857 132 D CB 2.090 42.947 40.800 0.095 0.000 1.169 132 D HN 0.671 nan 8.370 nan 0.000 0.453 133 S N 0.437 116.210 115.700 0.122 0.000 2.681 133 S HA 0.726 5.196 4.470 -0.000 0.000 0.270 133 S C 0.418 175.048 174.600 0.051 0.000 1.209 133 S CA -0.898 57.337 58.200 0.058 0.000 0.988 133 S CB 1.353 64.628 63.200 0.125 0.000 1.006 133 S HN 0.490 nan 8.310 nan 0.000 0.558 134 A N 0.989 123.824 122.820 0.024 0.000 2.260 134 A HA 0.682 5.002 4.320 -0.000 0.000 0.278 134 A C 1.193 178.795 177.584 0.030 0.000 1.269 134 A CA 0.105 52.158 52.037 0.026 0.000 0.824 134 A CB -1.188 17.816 19.000 0.007 0.000 1.238 134 A HN 2.106 nan 8.150 nan 0.000 0.507 135 S N -1.713 114.001 115.700 0.024 0.000 3.917 135 S HA -0.045 4.425 4.470 -0.000 0.000 0.601 135 S C 1.847 176.462 174.600 0.024 0.000 2.206 135 S CA 1.789 60.002 58.200 0.021 0.000 4.167 135 S CB -1.609 61.601 63.200 0.017 0.000 0.372 135 S HN 2.839 nan 8.310 nan 0.000 0.766 136 G N -0.434 108.380 108.800 0.023 0.000 2.307 136 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.210 136 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.210 136 G C 0.546 175.459 174.900 0.023 0.000 1.005 136 G CA 0.467 45.578 45.100 0.019 0.000 0.634 136 G HN 1.188 nan 8.290 nan 0.000 0.496 137 L N 0.070 121.313 121.223 0.034 0.000 2.730 137 L HA 0.592 4.932 4.340 -0.000 0.000 0.236 137 L C 1.759 178.660 176.870 0.052 0.000 1.061 137 L CA 0.758 55.624 54.840 0.045 0.000 0.898 137 L CB 0.360 42.457 42.059 0.064 0.000 1.270 137 L HN 1.286 nan 8.230 nan 0.000 0.500 138 G N 0.531 109.364 108.800 0.055 0.000 2.466 138 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 138 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 138 G C -1.152 173.798 174.900 0.084 0.000 1.237 138 G CA -0.417 44.715 45.100 0.054 0.000 0.954 138 G HN 0.117 nan 8.290 nan 0.000 0.580 139 D N -0.118 120.327 120.400 0.075 0.000 2.312 139 D HA 0.547 5.187 4.640 -0.000 0.000 0.252 139 D C 0.612 177.003 176.300 0.152 0.000 1.150 139 D CA -0.110 53.950 54.000 0.099 0.000 0.870 139 D CB 1.099 41.931 40.800 0.053 0.000 1.153 139 D HN 0.467 nan 8.370 nan 0.000 0.457 140 Y N 3.563 123.908 120.300 0.075 0.000 2.266 140 Y HA 0.243 4.793 4.550 -0.000 0.000 0.294 140 Y C -0.143 175.850 175.900 0.154 0.000 1.127 140 Y CA 0.402 58.578 58.100 0.126 0.000 1.140 140 Y CB 0.458 39.002 38.460 0.139 0.000 1.071 140 Y HN 0.350 nan 8.280 nan 0.000 0.525 141 L N 1.563 122.914 121.223 0.213 0.000 2.438 141 L HA 0.444 4.784 4.340 -0.000 0.000 0.270 141 L C -1.705 175.173 176.870 0.014 0.000 0.972 141 L CA -0.527 54.356 54.840 0.072 0.000 0.831 141 L CB 1.938 44.075 42.059 0.129 0.000 1.273 141 L HN 0.010 nan 8.230 nan 0.000 0.405 142 Q N 3.958 123.741 119.800 -0.027 0.000 2.330 142 Q HA 0.532 4.872 4.340 -0.000 0.000 0.269 142 Q C -1.820 174.145 176.000 -0.058 0.000 1.022 142 Q CA -0.708 55.085 55.803 -0.017 0.000 0.796 142 Q CB 2.593 31.352 28.738 0.035 0.000 1.271 142 Q HN 0.682 nan 8.270 nan 0.000 0.450 143 L N 5.206 126.377 121.223 -0.087 0.000 2.376 143 L HA 0.482 4.822 4.340 -0.000 0.000 0.275 143 L C -1.324 175.465 176.870 -0.135 0.000 0.987 143 L CA -0.269 54.468 54.840 -0.171 0.000 0.828 143 L CB 1.120 43.052 42.059 -0.211 0.000 1.249 143 L HN 0.619 nan 8.230 nan 0.000 0.409 144 H N 3.654 122.635 119.070 -0.149 0.000 2.768 144 H HA 0.551 5.107 4.556 0.000 0.000 0.371 144 H C -1.151 174.104 175.328 -0.121 0.000 1.151 144 H CA -1.134 54.832 56.048 -0.137 0.000 1.165 144 H CB 1.421 31.129 29.762 -0.090 0.000 1.722 144 H HN 0.589 nan 8.280 nan 0.000 0.543 145 I N 2.111 122.668 120.570 -0.022 0.000 2.342 145 I HA 0.108 4.278 4.170 -0.000 0.000 0.291 145 I C -0.305 175.886 176.117 0.124 0.000 1.010 145 I CA 0.052 61.356 61.300 0.008 0.000 1.308 145 I CB 0.989 38.993 38.000 0.007 0.000 1.400 145 I HN 0.523 nan 8.210 nan 0.000 0.488 146 D N 5.878 126.363 120.400 0.141 0.000 2.629 146 D HA 0.232 4.872 4.640 -0.000 0.000 0.250 146 D C -0.575 175.757 176.300 0.054 0.000 1.126 146 D CA -0.446 53.627 54.000 0.122 0.000 0.852 146 D CB 1.067 41.977 40.800 0.184 0.000 1.335 146 D HN 0.546 nan 8.370 nan 0.000 0.518 147 Q N 2.451 122.270 119.800 0.032 0.000 2.417 147 Q HA -0.227 4.113 4.340 -0.000 0.000 0.350 147 Q C 0.953 176.956 176.000 0.005 0.000 1.364 147 Q CA 1.022 56.834 55.803 0.015 0.000 1.024 147 Q CB -2.248 26.494 28.738 0.007 0.000 1.235 147 Q HN 1.034 nan 8.270 nan 0.000 0.388 148 G N -1.251 107.555 108.800 0.010 0.000 2.284 148 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.247 148 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.247 148 G C 0.273 175.151 174.900 -0.036 0.000 1.012 148 G CA 0.614 45.709 45.100 -0.008 0.000 0.618 148 G HN 1.441 nan 8.290 nan 0.000 0.521 149 T N -1.568 112.965 114.554 -0.035 0.000 2.885 149 T HA 0.722 5.072 4.350 -0.000 0.000 0.285 149 T C -0.037 174.629 174.700 -0.056 0.000 1.019 149 T CA -0.324 61.737 62.100 -0.065 0.000 1.010 149 T CB 2.740 71.560 68.868 -0.080 0.000 1.022 149 T HN 0.753 nan 8.240 nan 0.000 0.466 150 V N 2.144 122.009 119.914 -0.081 0.000 2.686 150 V HA 0.663 4.783 4.120 -0.000 0.000 0.295 150 V C 0.982 176.954 176.094 -0.203 0.000 1.055 150 V CA 0.286 62.505 62.300 -0.135 0.000 1.050 150 V CB 1.099 32.882 31.823 -0.067 0.000 0.984 150 V HN 1.249 nan 8.190 nan 0.000 0.482 151 G N 3.168 111.683 108.800 -0.475 0.000 2.620 151 G HA2 0.627 4.587 3.960 -0.000 0.000 0.301 151 G HA3 0.627 4.587 3.960 -0.000 0.000 0.301 151 G C -1.708 172.810 174.900 -0.637 0.000 1.347 151 G CA -0.456 44.351 45.100 -0.488 0.000 0.971 151 G HN 0.543 nan 8.290 nan 0.000 0.488 152 V N 2.979 122.748 119.914 -0.241 0.000 2.407 152 V HA 0.390 4.510 4.120 -0.000 0.000 0.291 152 V C -0.273 175.828 176.094 0.010 0.000 1.018 152 V CA -0.769 61.413 62.300 -0.197 0.000 0.842 152 V CB 1.401 32.995 31.823 -0.383 0.000 0.996 152 V HN 0.601 nan 8.190 nan 0.000 0.426 153 I N 6.354 126.952 120.570 0.047 0.000 2.365 153 I HA 0.533 4.703 4.170 -0.000 0.000 0.291 153 I C -0.414 175.733 176.117 0.050 0.000 1.004 153 I CA -0.092 61.227 61.300 0.033 0.000 1.311 153 I CB 0.957 38.975 38.000 0.031 0.000 1.401 153 I HN 0.697 nan 8.210 nan 0.000 0.491 154 F N 3.786 123.677 119.950 -0.098 0.000 2.591 154 F HA 0.455 4.982 4.527 -0.000 0.000 0.309 154 F C -0.662 175.102 175.800 -0.061 0.000 1.098 154 F CA -0.984 56.944 58.000 -0.119 0.000 0.937 154 F CB 1.255 40.186 39.000 -0.115 0.000 1.250 154 F HN 0.405 nan 8.300 nan 0.000 0.447 155 N N 2.383 121.068 118.700 -0.024 0.000 2.422 155 N HA 0.441 5.181 4.740 -0.000 0.000 0.264 155 N C -1.067 174.437 175.510 -0.010 0.000 1.063 155 N CA -0.446 52.563 53.050 -0.069 0.000 0.959 155 N CB 1.720 40.183 38.487 -0.039 0.000 1.087 155 N HN 0.725 nan 8.380 nan 0.000 0.483 156 V N 2.033 121.894 119.914 -0.088 0.000 2.239 156 V HA 0.586 4.706 4.120 -0.000 0.000 0.267 156 V C 1.107 176.955 176.094 -0.411 0.000 1.056 156 V CA 0.033 62.189 62.300 -0.239 0.000 0.830 156 V CB -0.012 31.818 31.823 0.011 0.000 1.090 156 V HN 0.967 nan 8.190 nan 0.000 0.459 157 G N 5.136 113.572 108.800 -0.606 0.000 2.720 157 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.293 157 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.293 157 G C 0.977 175.771 174.900 -0.176 0.000 1.256 157 G CA 1.418 46.298 45.100 -0.366 0.000 0.974 157 G HN 1.611 nan 8.290 nan 0.000 0.551 158 T N -2.115 112.369 114.554 -0.116 0.000 3.046 158 T HA 0.306 4.656 4.350 -0.000 0.000 0.242 158 T C 0.882 175.548 174.700 -0.057 0.000 1.018 158 T CA 1.253 63.313 62.100 -0.066 0.000 1.131 158 T CB 0.211 69.052 68.868 -0.044 0.000 0.904 158 T HN 0.612 nan 8.240 nan 0.000 0.459 159 D N 1.967 122.336 120.400 -0.051 0.000 2.358 159 D HA 0.299 4.939 4.640 -0.000 0.000 0.244 159 D C -0.995 175.260 176.300 -0.075 0.000 1.163 159 D CA 0.015 53.990 54.000 -0.042 0.000 0.945 159 D CB 1.262 42.060 40.800 -0.002 0.000 1.152 159 D HN 0.240 nan 8.370 nan 0.000 0.451 160 D N 0.007 120.349 120.400 -0.097 0.000 2.350 160 D HA 0.551 5.191 4.640 -0.000 0.000 0.238 160 D C -0.465 175.688 176.300 -0.246 0.000 0.989 160 D CA -0.379 53.516 54.000 -0.175 0.000 0.921 160 D CB 1.765 42.481 40.800 -0.141 0.000 1.297 160 D HN 0.214 nan 8.370 nan 0.000 0.490 161 I N 0.407 120.672 120.570 -0.508 0.000 2.619 161 I HA 0.369 4.539 4.170 -0.000 0.000 0.292 161 I C -0.494 175.280 176.117 -0.572 0.000 1.100 161 I CA -0.860 60.107 61.300 -0.555 0.000 1.043 161 I CB 2.318 39.909 38.000 -0.681 0.000 1.239 161 I HN 0.301 nan 8.210 nan 0.000 0.420 162 T N 4.848 119.281 114.554 -0.202 0.000 2.807 162 T HA 0.724 5.074 4.350 -0.000 0.000 0.279 162 T C -0.882 173.876 174.700 0.097 0.000 0.993 162 T CA -0.574 61.508 62.100 -0.030 0.000 0.970 162 T CB 1.663 70.536 68.868 0.009 0.000 0.950 162 T HN 0.539 nan 8.240 nan 0.000 0.441 163 I N 4.430 125.113 120.570 0.189 0.000 2.447 163 I HA 0.451 4.621 4.170 -0.000 0.000 0.287 163 I C -1.399 174.782 176.117 0.107 0.000 1.023 163 I CA -0.643 60.777 61.300 0.200 0.000 1.083 163 I CB 1.232 39.441 38.000 0.347 0.000 1.245 163 I HN 0.899 nan 8.210 nan 0.000 0.434 164 D N 5.516 125.959 120.400 0.071 0.000 2.575 164 D HA 0.256 4.896 4.640 -0.000 0.000 0.236 164 D C -0.991 175.318 176.300 0.015 0.000 1.075 164 D CA -0.534 53.476 54.000 0.018 0.000 0.860 164 D CB 2.359 43.169 40.800 0.017 0.000 1.475 164 D HN 0.302 nan 8.370 nan 0.000 0.474 165 E N 2.000 122.189 120.200 -0.017 0.000 2.070 165 E HA 0.268 4.618 4.350 -0.000 0.000 0.261 165 E C -2.029 174.503 176.600 -0.113 0.000 0.926 165 E CA -2.292 54.083 56.400 -0.041 0.000 0.760 165 E CB 1.482 31.171 29.700 -0.017 0.000 1.133 165 E HN 0.156 nan 8.360 nan 0.000 0.420 166 P HA 0.120 nan 4.420 nan 0.000 0.249 166 P C -0.322 176.838 177.300 -0.233 0.000 1.229 166 P CA 0.335 63.354 63.100 -0.135 0.000 0.788 166 P CB 0.379 32.029 31.700 -0.083 0.000 1.072 167 N N -0.203 118.256 118.700 -0.402 0.000 2.205 167 N HA 0.225 4.965 4.740 -0.000 0.000 0.201 167 N C 0.086 175.077 175.510 -0.866 0.000 1.128 167 N CA -0.082 52.564 53.050 -0.675 0.000 0.867 167 N CB 0.450 38.331 38.487 -1.010 0.000 0.996 167 N HN 0.007 nan 8.380 nan 0.000 0.503 168 A N 0.867 123.323 122.820 -0.607 0.000 2.431 168 A HA 0.451 4.771 4.320 -0.000 0.000 0.318 168 A C -0.649 176.777 177.584 -0.264 0.000 1.330 168 A CA -0.587 51.181 52.037 -0.449 0.000 0.804 168 A CB -0.268 18.516 19.000 -0.360 0.000 1.135 168 A HN 0.106 nan 8.150 nan 0.000 0.483 169 I N 2.870 123.321 120.570 -0.198 0.000 2.483 169 I HA 0.044 4.214 4.170 -0.000 0.000 0.291 169 I C 1.247 177.234 176.117 -0.216 0.000 1.112 169 I CA 0.382 61.596 61.300 -0.143 0.000 1.350 169 I CB 0.898 38.856 38.000 -0.071 0.000 1.419 169 I HN 0.476 nan 8.210 nan 0.000 0.523 170 V N 1.476 121.218 119.914 -0.288 0.000 3.342 170 V HA 0.237 4.357 4.120 -0.000 0.000 0.322 170 V C 0.937 176.965 176.094 -0.111 0.000 1.370 170 V CA 0.094 62.030 62.300 -0.606 0.000 1.170 170 V CB 0.183 31.727 31.823 -0.465 0.000 1.101 170 V HN 0.713 nan 8.190 nan 0.000 0.442 171 S N 2.262 117.958 115.700 -0.007 0.000 2.484 171 S HA 0.212 4.682 4.470 -0.000 0.000 0.242 171 S C 0.918 175.545 174.600 0.044 0.000 1.158 171 S CA 0.183 58.421 58.200 0.065 0.000 1.162 171 S CB -0.293 62.942 63.200 0.058 0.000 0.850 171 S HN 0.865 nan 8.310 nan 0.000 0.477 172 D N -0.433 119.994 120.400 0.047 0.000 2.441 172 D HA 0.230 4.870 4.640 -0.000 0.000 0.210 172 D C 1.364 177.549 176.300 -0.192 0.000 1.102 172 D CA 0.730 54.730 54.000 -0.001 0.000 0.840 172 D CB -0.187 40.657 40.800 0.072 0.000 0.990 172 D HN 0.516 nan 8.370 nan 0.000 0.505 173 G N 0.575 109.209 108.800 -0.278 0.000 2.213 173 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.236 173 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.236 173 G C 0.220 175.035 174.900 -0.142 0.000 0.991 173 G CA 0.157 45.002 45.100 -0.426 0.000 0.629 173 G HN 0.443 nan 8.290 nan 0.000 0.517 174 K N -0.426 119.905 120.400 -0.115 0.000 2.098 174 K HA 0.542 4.862 4.320 -0.000 0.000 0.257 174 K C 0.103 176.476 176.600 -0.379 0.000 0.999 174 K CA -0.948 55.238 56.287 -0.169 0.000 0.924 174 K CB 0.858 33.263 32.500 -0.160 0.000 1.028 174 K HN 0.157 nan 8.250 nan 0.000 0.466 175 Y N 2.212 122.266 120.300 -0.410 0.000 2.597 175 Y HA -0.045 4.505 4.550 0.000 0.000 0.336 175 Y C -0.276 175.177 175.900 -0.744 0.000 1.216 175 Y CA 0.742 58.592 58.100 -0.418 0.000 1.463 175 Y CB 0.427 38.756 38.460 -0.218 0.000 1.303 175 Y HN 0.447 nan 8.280 nan 0.000 0.576 176 H N 4.027 122.410 119.070 -1.145 0.000 2.865 176 H HA 0.433 4.989 4.556 -0.000 0.000 0.362 176 H C -1.290 173.463 175.328 -0.958 0.000 1.114 176 H CA -0.763 54.730 56.048 -0.925 0.000 1.208 176 H CB 1.578 30.751 29.762 -0.981 0.000 1.727 176 H HN 0.448 nan 8.280 nan 0.000 0.534 177 V N 3.045 122.777 119.914 -0.302 0.000 2.398 177 V HA 0.324 4.444 4.120 -0.000 0.000 0.286 177 V C 0.085 176.185 176.094 0.011 0.000 1.026 177 V CA -0.736 61.498 62.300 -0.111 0.000 0.868 177 V CB 1.932 33.775 31.823 0.034 0.000 0.982 177 V HN 0.447 nan 8.190 nan 0.000 0.443 178 V N 6.484 126.448 119.914 0.082 0.000 2.656 178 V HA 0.694 4.814 4.120 -0.000 0.000 0.307 178 V C -0.604 175.576 176.094 0.142 0.000 1.051 178 V CA -0.614 61.767 62.300 0.135 0.000 0.893 178 V CB 2.102 34.047 31.823 0.203 0.000 0.999 178 V HN 0.953 nan 8.190 nan 0.000 0.426 179 R N 5.548 126.133 120.500 0.142 0.000 2.468 179 R HA 0.415 4.755 4.340 -0.000 0.000 0.302 179 R C -1.646 174.762 176.300 0.181 0.000 1.041 179 R CA -0.378 55.809 56.100 0.145 0.000 0.899 179 R CB 1.941 32.294 30.300 0.089 0.000 1.167 179 R HN 0.672 nan 8.270 nan 0.000 0.483 180 F N 1.913 121.889 119.950 0.043 0.000 2.404 180 F HA 0.473 5.000 4.527 -0.000 0.000 0.339 180 F C -0.476 175.317 175.800 -0.012 0.000 1.105 180 F CA -0.047 57.953 58.000 -0.000 0.000 1.087 180 F CB 1.757 40.752 39.000 -0.008 0.000 1.143 180 F HN 0.270 nan 8.300 nan 0.000 0.491 181 T N 6.568 120.618 114.554 -0.839 0.000 2.937 181 T HA 0.363 4.713 4.350 -0.000 0.000 0.297 181 T C -0.768 173.297 174.700 -1.059 0.000 0.991 181 T CA -0.775 60.907 62.100 -0.697 0.000 0.990 181 T CB 1.342 70.011 68.868 -0.332 0.000 0.991 181 T HN 0.497 nan 8.240 nan 0.000 0.440 182 R N 1.615 121.575 120.500 -0.899 0.000 2.604 182 R HA 0.706 5.046 4.340 -0.000 0.000 0.287 182 R C -0.940 175.113 176.300 -0.412 0.000 0.970 182 R CA -0.564 55.110 56.100 -0.710 0.000 0.946 182 R CB 1.729 31.702 30.300 -0.545 0.000 1.127 182 R HN 0.631 nan 8.270 nan 0.000 0.473 183 S N 1.890 117.397 115.700 -0.322 0.000 2.423 183 S HA 0.416 4.886 4.470 -0.000 0.000 0.213 183 S C 0.113 174.602 174.600 -0.185 0.000 1.131 183 S CA 0.400 58.460 58.200 -0.233 0.000 1.155 183 S CB 0.094 63.193 63.200 -0.169 0.000 1.202 183 S HN 1.042 nan 8.310 nan 0.000 0.441 184 G N 3.927 112.575 108.800 -0.253 0.000 2.591 184 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.298 184 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.298 184 G C 1.081 175.969 174.900 -0.020 0.000 1.195 184 G CA 0.404 45.422 45.100 -0.137 0.000 0.989 184 G HN 1.500 nan 8.290 nan 0.000 0.551 185 G N 0.533 109.274 108.800 -0.098 0.000 2.421 185 G HA2 0.150 4.110 3.960 -0.000 0.000 0.217 185 G HA3 0.150 4.110 3.960 -0.000 0.000 0.217 185 G C 0.727 175.732 174.900 0.175 0.000 1.143 185 G CA 1.003 45.978 45.100 -0.208 0.000 0.784 185 G HN 0.936 nan 8.290 nan 0.000 0.541 186 N N 0.601 119.363 118.700 0.103 0.000 2.518 186 N HA 0.512 5.252 4.740 -0.000 0.000 0.266 186 N C -0.354 175.139 175.510 -0.028 0.000 1.196 186 N CA 0.266 53.373 53.050 0.096 0.000 0.947 186 N CB 1.327 39.841 38.487 0.044 0.000 1.098 186 N HN 0.301 nan 8.380 nan 0.000 0.450 187 A N 1.133 123.943 122.820 -0.017 0.000 2.549 187 A HA 0.666 4.986 4.320 -0.000 0.000 0.297 187 A C -1.021 176.490 177.584 -0.123 0.000 1.061 187 A CA -0.713 51.190 52.037 -0.223 0.000 0.690 187 A CB 1.519 20.358 19.000 -0.269 0.000 1.287 187 A HN 0.483 nan 8.150 nan 0.000 0.402 188 T N 2.208 116.612 114.554 -0.250 0.000 2.864 188 T HA 0.479 4.829 4.350 -0.000 0.000 0.299 188 T C -0.928 173.741 174.700 -0.052 0.000 1.011 188 T CA -0.110 61.929 62.100 -0.101 0.000 0.975 188 T CB 0.631 69.440 68.868 -0.100 0.000 0.962 188 T HN 0.694 nan 8.240 nan 0.000 0.448 189 L N 3.706 124.986 121.223 0.094 0.000 2.272 189 L HA 0.548 4.888 4.340 -0.000 0.000 0.289 189 L C -0.259 176.687 176.870 0.126 0.000 1.032 189 L CA -0.068 54.877 54.840 0.174 0.000 0.810 189 L CB 1.225 43.423 42.059 0.232 0.000 1.205 189 L HN 0.549 nan 8.230 nan 0.000 0.422 190 Q N 4.551 124.423 119.800 0.120 0.000 2.339 190 Q HA 0.463 4.803 4.340 -0.000 0.000 0.268 190 Q C -1.795 174.283 176.000 0.129 0.000 1.027 190 Q CA -0.663 55.212 55.803 0.119 0.000 0.759 190 Q CB 1.909 30.699 28.738 0.086 0.000 1.244 190 Q HN 0.598 nan 8.270 nan 0.000 0.464 191 V N 5.431 125.435 119.914 0.151 0.000 2.328 191 V HA 0.186 4.306 4.120 -0.000 0.000 0.278 191 V C 0.376 176.587 176.094 0.194 0.000 1.021 191 V CA -0.293 62.086 62.300 0.131 0.000 0.838 191 V CB 1.101 32.968 31.823 0.072 0.000 0.999 191 V HN 0.948 nan 8.190 nan 0.000 0.447 192 D N 3.741 124.230 120.400 0.150 0.000 3.927 192 D HA -0.265 4.375 4.640 -0.000 0.000 0.142 192 D C 1.625 178.016 176.300 0.152 0.000 0.830 192 D CA 2.209 56.310 54.000 0.169 0.000 1.091 192 D CB -0.849 40.097 40.800 0.243 0.000 0.495 192 D HN 0.807 nan 8.370 nan 0.000 0.489 193 S N -0.848 114.943 115.700 0.152 0.000 2.577 193 S HA 0.183 4.653 4.470 -0.000 0.000 0.219 193 S C 0.021 174.523 174.600 -0.164 0.000 0.962 193 S CA -0.292 57.877 58.200 -0.052 0.000 0.921 193 S CB -0.296 62.800 63.200 -0.173 0.000 0.789 193 S HN 0.378 nan 8.310 nan 0.000 0.497 194 W N 3.322 124.633 121.300 0.018 0.000 2.282 194 W HA 0.524 5.184 4.660 0.000 0.000 0.322 194 W C -2.989 173.542 176.519 0.021 0.000 1.011 194 W CA -2.476 54.880 57.345 0.018 0.000 1.392 194 W CB 0.824 30.293 29.460 0.016 0.000 1.215 194 W HN 0.043 nan 8.180 nan 0.000 0.394 195 P HA 0.442 nan 4.420 nan 0.000 0.292 195 P C -0.878 176.500 177.300 0.130 0.000 1.283 195 P CA -0.433 62.740 63.100 0.122 0.000 0.835 195 P CB 2.150 33.884 31.700 0.057 0.000 1.017 196 V N 2.969 122.950 119.914 0.112 0.000 2.841 196 V HA 0.466 4.586 4.120 -0.000 0.000 0.310 196 V C -0.591 175.554 176.094 0.084 0.000 1.090 196 V CA -0.637 61.726 62.300 0.105 0.000 0.930 196 V CB 2.218 34.111 31.823 0.117 0.000 1.014 196 V HN 0.469 nan 8.190 nan 0.000 0.425 197 N N 2.461 121.207 118.700 0.077 0.000 2.372 197 N HA 0.489 5.229 4.740 -0.000 0.000 0.285 197 N C -0.889 174.677 175.510 0.093 0.000 1.008 197 N CA -0.567 52.524 53.050 0.068 0.000 0.880 197 N CB 2.513 41.028 38.487 0.047 0.000 1.239 197 N HN 0.815 nan 8.380 nan 0.000 0.484 198 E N 1.571 121.844 120.200 0.122 0.000 2.183 198 E HA 0.260 4.610 4.350 -0.000 0.000 0.250 198 E C -0.675 176.027 176.600 0.171 0.000 0.901 198 E CA -0.584 55.912 56.400 0.160 0.000 0.741 198 E CB 0.445 30.286 29.700 0.235 0.000 1.182 198 E HN 0.242 nan 8.360 nan 0.000 0.425 199 R N 2.488 123.068 120.500 0.133 0.000 2.615 199 R HA 0.267 4.607 4.340 -0.000 0.000 0.270 199 R C -1.082 175.335 176.300 0.195 0.000 1.081 199 R CA -0.235 55.953 56.100 0.145 0.000 1.154 199 R CB 0.423 30.780 30.300 0.095 0.000 1.063 199 R HN 0.533 nan 8.270 nan 0.000 0.519 200 Y N 3.255 123.603 120.300 0.080 0.000 2.330 200 Y HA 0.389 4.939 4.550 -0.000 0.000 0.336 200 Y C -1.652 174.281 175.900 0.056 0.000 1.036 200 Y CA -2.317 55.833 58.100 0.083 0.000 1.125 200 Y CB 0.658 39.181 38.460 0.106 0.000 1.194 200 Y HN 0.672 nan 8.280 nan 0.000 0.469 209 F N 3.371 123.346 119.950 0.043 0.000 2.435 209 F HA 0.472 4.999 4.527 0.000 0.000 0.316 209 F C 1.501 177.352 175.800 0.084 0.000 1.220 209 F CA 0.313 58.373 58.000 0.099 0.000 1.241 209 F CB 0.849 39.955 39.000 0.177 0.000 1.234 209 F HN 0.853 nan 8.300 nan 0.000 0.569 210 N N -0.306 118.567 118.700 0.288 0.000 2.476 210 N HA 0.277 5.017 4.740 -0.000 0.000 0.276 210 N C -1.146 174.378 175.510 0.022 0.000 1.204 210 N CA -0.855 52.273 53.050 0.131 0.000 0.974 210 N CB 0.993 39.538 38.487 0.097 0.000 1.204 210 N HN 0.357 nan 8.380 nan 0.000 0.543 211 S N -0.094 115.565 115.700 -0.069 0.000 2.593 211 S HA 0.057 4.527 4.470 -0.000 0.000 0.269 211 S C -0.107 174.319 174.600 -0.289 0.000 1.334 211 S CA -0.461 57.622 58.200 -0.196 0.000 1.015 211 S CB 0.455 63.568 63.200 -0.145 0.000 0.912 211 S HN 0.477 nan 8.310 nan 0.000 0.541 212 Q N 0.350 119.885 119.800 -0.442 0.000 2.316 212 Q HA 0.625 4.965 4.340 -0.000 0.000 0.264 212 Q C 0.378 176.312 176.000 -0.110 0.000 0.987 212 Q CA -0.611 54.960 55.803 -0.386 0.000 0.852 212 Q CB 1.713 30.100 28.738 -0.584 0.000 1.287 212 Q HN 0.718 nan 8.270 nan 0.000 0.448 213 A N 1.721 124.633 122.820 0.153 0.000 1.942 213 A HA 0.630 4.950 4.320 -0.000 0.000 0.209 213 A C 0.434 178.304 177.584 0.476 0.000 1.214 213 A CA 0.943 53.149 52.037 0.281 0.000 0.686 213 A CB 0.463 19.546 19.000 0.139 0.000 0.871 213 A HN 0.676 nan 8.150 nan 0.000 0.460 214 A N -0.780 122.277 122.820 0.395 0.000 2.589 214 A HA 0.629 4.949 4.320 -0.000 0.000 0.296 214 A C -1.522 176.122 177.584 0.100 0.000 1.062 214 A CA -0.504 51.647 52.037 0.190 0.000 0.686 214 A CB 0.609 19.656 19.000 0.079 0.000 1.282 214 A HN 0.245 nan 8.150 nan 0.000 0.404 215 I N 1.476 122.001 120.570 -0.075 0.000 2.330 215 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 215 I C 0.086 176.146 176.117 -0.095 0.000 1.001 215 I CA -0.033 61.183 61.300 -0.140 0.000 1.193 215 I CB 1.603 39.436 38.000 -0.277 0.000 1.345 215 I HN 0.479 nan 8.210 nan 0.000 0.461 216 K N 6.950 127.302 120.400 -0.080 0.000 2.213 216 K HA 0.687 5.006 4.320 -0.000 0.000 0.270 216 K C -0.902 175.649 176.600 -0.081 0.000 1.002 216 K CA -0.484 55.771 56.287 -0.053 0.000 0.868 216 K CB 1.835 34.318 32.500 -0.029 0.000 1.093 216 K HN 0.489 nan 8.250 nan 0.000 0.454 217 I N 2.304 122.845 120.570 -0.048 0.000 2.378 217 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 217 I C 0.926 177.003 176.117 -0.067 0.000 0.992 217 I CA -0.174 61.064 61.300 -0.104 0.000 1.154 217 I CB 1.512 39.478 38.000 -0.056 0.000 1.315 217 I HN 0.927 nan 8.210 nan 0.000 0.448 218 G N 4.653 113.261 108.800 -0.321 0.000 2.536 218 G HA2 0.155 4.115 3.960 -0.000 0.000 0.280 218 G HA3 0.155 4.115 3.960 -0.000 0.000 0.280 218 G C 0.153 175.074 174.900 0.034 0.000 1.152 218 G CA 0.007 44.965 45.100 -0.235 0.000 0.970 218 G HN 1.631 nan 8.290 nan 0.000 0.549 219 G N -2.411 106.509 108.800 0.200 0.000 2.369 219 G HA2 0.575 4.535 3.960 -0.000 0.000 0.307 219 G HA3 0.575 4.535 3.960 -0.000 0.000 0.307 219 G C -0.205 174.787 174.900 0.153 0.000 1.327 219 G CA 0.459 45.642 45.100 0.137 0.000 0.963 219 G HN 1.306 nan 8.290 nan 0.000 0.590 220 R N -1.115 119.443 120.500 0.097 0.000 2.635 220 R HA 0.209 4.549 4.340 -0.000 0.000 0.241 220 R C 1.837 178.170 176.300 0.054 0.000 0.941 220 R CA 1.251 57.400 56.100 0.081 0.000 1.014 220 R CB 0.374 30.714 30.300 0.068 0.000 1.517 220 R HN 0.585 nan 8.270 nan 0.000 0.594 221 D N -0.293 120.132 120.400 0.043 0.000 2.213 221 D HA -0.134 4.506 4.640 -0.000 0.000 0.205 221 D C 1.363 177.677 176.300 0.024 0.000 0.961 221 D CA 0.770 54.786 54.000 0.027 0.000 0.853 221 D CB 0.074 40.886 40.800 0.020 0.000 0.967 221 D HN 0.048 nan 8.370 nan 0.000 0.496 222 Q N 0.891 120.708 119.800 0.029 0.000 1.975 222 Q HA 0.134 4.474 4.340 -0.000 0.000 0.205 222 Q C 1.731 177.742 176.000 0.018 0.000 0.990 222 Q CA 1.796 57.611 55.803 0.020 0.000 0.845 222 Q CB -0.825 27.929 28.738 0.026 0.000 0.913 222 Q HN 0.447 nan 8.270 nan 0.000 0.420 223 G N 0.655 109.471 108.800 0.027 0.000 2.370 223 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.268 223 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.268 223 G C -0.832 174.075 174.900 0.012 0.000 1.122 223 G CA -0.170 44.943 45.100 0.021 0.000 0.963 223 G HN 0.135 nan 8.290 nan 0.000 0.500 224 R N 1.166 121.674 120.500 0.012 0.000 2.296 224 R HA 0.277 4.617 4.340 -0.000 0.000 0.327 224 R C -2.041 174.281 176.300 0.035 0.000 1.137 224 R CA -1.414 54.696 56.100 0.016 0.000 1.020 224 R CB 1.134 31.437 30.300 0.006 0.000 1.110 224 R HN 0.316 nan 8.270 nan 0.000 0.499 225 P HA -0.078 nan 4.420 nan 0.000 0.271 225 P C -0.225 177.147 177.300 0.120 0.000 1.233 225 P CA -0.357 62.800 63.100 0.096 0.000 0.789 225 P CB 0.549 32.312 31.700 0.104 0.000 0.951 226 F N 1.148 121.113 119.950 0.024 0.000 2.572 226 F HA 0.082 4.609 4.527 -0.000 0.000 0.370 226 F C 0.674 176.530 175.800 0.093 0.000 1.103 226 F CA 0.745 58.741 58.000 -0.007 0.000 1.286 226 F CB 0.311 39.217 39.000 -0.156 0.000 1.105 226 F HN 0.268 nan 8.300 nan 0.000 0.583 227 Q N 4.717 124.018 119.800 -0.831 0.000 2.444 227 Q HA 0.552 4.892 4.340 -0.000 0.000 0.251 227 Q C -0.576 175.029 176.000 -0.658 0.000 0.939 227 Q CA -0.166 55.371 55.803 -0.444 0.000 0.740 227 Q CB 1.251 29.873 28.738 -0.193 0.000 1.308 227 Q HN 1.046 nan 8.270 nan 0.000 0.461 228 G N 2.137 110.727 108.800 -0.351 0.000 2.512 228 G HA2 0.074 4.034 3.960 -0.000 0.000 0.181 228 G HA3 0.074 4.034 3.960 -0.000 0.000 0.181 228 G C -1.830 173.260 174.900 0.318 0.000 1.173 228 G CA -0.596 44.465 45.100 -0.065 0.000 0.988 228 G HN 0.420 nan 8.290 nan 0.000 0.485 229 Q N -0.505 119.548 119.800 0.423 0.000 2.356 229 Q HA 0.662 5.002 4.340 -0.000 0.000 0.270 229 Q C -1.564 174.721 176.000 0.475 0.000 1.058 229 Q CA -0.675 55.393 55.803 0.443 0.000 0.802 229 Q CB 2.579 31.507 28.738 0.317 0.000 1.303 229 Q HN 0.470 nan 8.270 nan 0.000 0.444 230 V N 2.887 123.069 119.914 0.447 0.000 2.483 230 V HA 0.526 4.646 4.120 -0.000 0.000 0.297 230 V C -0.530 175.774 176.094 0.350 0.000 1.027 230 V CA -0.540 61.960 62.300 0.332 0.000 0.855 230 V CB 1.657 33.568 31.823 0.146 0.000 0.995 230 V HN 0.900 nan 8.190 nan 0.000 0.424 231 S N 2.569 118.464 115.700 0.325 0.000 2.648 231 S HA 0.775 5.245 4.470 -0.000 0.000 0.305 231 S C 0.607 175.363 174.600 0.260 0.000 1.094 231 S CA -0.224 58.153 58.200 0.295 0.000 0.983 231 S CB 1.650 65.039 63.200 0.315 0.000 1.101 231 S HN 1.960 nan 8.310 nan 0.000 0.514 232 G N 0.689 109.621 108.800 0.218 0.000 2.310 232 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.235 232 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.235 232 G C -0.408 174.616 174.900 0.206 0.000 0.339 232 G CA 0.473 45.690 45.100 0.194 0.000 1.058 232 G HN 0.971 nan 8.290 nan 0.000 0.460 233 L N 2.556 123.894 121.223 0.192 0.000 2.350 233 L HA 0.792 5.132 4.340 -0.000 0.000 0.275 233 L C -0.194 176.815 176.870 0.231 0.000 1.099 233 L CA -1.304 53.643 54.840 0.179 0.000 0.808 233 L CB 1.140 43.267 42.059 0.113 0.000 1.149 233 L HN 0.463 nan 8.230 nan 0.000 0.442 234 Y N 4.816 125.180 120.300 0.106 0.000 2.354 234 Y HA 0.383 4.933 4.550 0.000 0.000 0.330 234 Y C -1.931 174.071 175.900 0.170 0.000 1.011 234 Y CA -0.771 57.389 58.100 0.101 0.000 1.099 234 Y CB 1.184 39.688 38.460 0.073 0.000 1.179 234 Y HN 0.551 nan 8.280 nan 0.000 0.442 235 Y N 6.996 126.969 120.300 -0.545 0.000 2.349 235 Y HA 0.361 4.911 4.550 -0.000 0.000 0.324 235 Y C -0.379 175.206 175.900 -0.524 0.000 1.005 235 Y CA -1.311 56.542 58.100 -0.412 0.000 1.240 235 Y CB 0.555 38.924 38.460 -0.152 0.000 1.117 235 Y HN 0.822 nan 8.280 nan 0.000 0.463 236 N N 4.272 122.371 118.700 -1.001 0.000 2.714 236 N HA -0.184 4.556 4.740 -0.000 0.000 0.253 236 N C 0.895 176.132 175.510 -0.454 0.000 1.024 236 N CA 1.771 54.410 53.050 -0.684 0.000 0.726 236 N CB -1.158 36.894 38.487 -0.726 0.000 0.908 236 N HN 1.356 nan 8.380 nan 0.000 0.542 237 G N -1.948 106.508 108.800 -0.572 0.000 2.162 237 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 237 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 237 G C -0.083 174.726 174.900 -0.152 0.000 0.976 237 G CA 0.477 45.495 45.100 -0.137 0.000 0.655 237 G HN 0.460 nan 8.290 nan 0.000 0.533 238 L N 0.248 121.263 121.223 -0.346 0.000 2.319 238 L HA 0.470 4.810 4.340 -0.000 0.000 0.281 238 L C 0.225 177.006 176.870 -0.149 0.000 1.005 238 L CA -0.754 53.938 54.840 -0.245 0.000 0.828 238 L CB 1.737 43.554 42.059 -0.403 0.000 1.227 238 L HN -0.000 nan 8.230 nan 0.000 0.415 239 K N 2.985 123.379 120.400 -0.011 0.000 2.231 239 K HA 0.176 4.496 4.320 -0.000 0.000 0.255 239 K C 0.944 177.568 176.600 0.040 0.000 1.108 239 K CA -0.326 56.006 56.287 0.076 0.000 0.997 239 K CB 1.186 33.767 32.500 0.134 0.000 1.549 239 K HN 0.422 nan 8.250 nan 0.000 0.419 240 V N 2.386 122.302 119.914 0.004 0.000 2.287 240 V HA -0.320 3.799 4.120 -0.000 0.000 0.248 240 V C 2.040 178.173 176.094 0.065 0.000 1.053 240 V CA 1.749 64.051 62.300 0.003 0.000 1.027 240 V CB -0.563 31.242 31.823 -0.030 0.000 0.646 240 V HN 0.683 nan 8.190 nan 0.000 0.447 241 L N 0.258 121.549 121.223 0.113 0.000 2.046 241 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 241 L C 2.805 179.832 176.870 0.260 0.000 1.077 241 L CA 1.669 56.635 54.840 0.211 0.000 0.747 241 L CB -1.060 41.188 42.059 0.317 0.000 0.896 241 L HN 0.364 nan 8.230 nan 0.000 0.432 242 A N 0.420 123.349 122.820 0.181 0.000 1.933 242 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 242 A C 2.285 179.944 177.584 0.124 0.000 1.175 242 A CA 1.450 53.573 52.037 0.143 0.000 0.628 242 A CB -0.694 18.371 19.000 0.109 0.000 0.814 242 A HN 0.373 nan 8.150 nan 0.000 0.444 243 L N -1.030 120.259 121.223 0.109 0.000 2.141 243 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 243 L C 3.029 179.958 176.870 0.098 0.000 1.094 243 L CA 0.851 55.751 54.840 0.100 0.000 0.763 243 L CB -0.458 41.668 42.059 0.113 0.000 0.908 243 L HN 0.447 nan 8.230 nan 0.000 0.437 244 A N 0.069 122.952 122.820 0.104 0.000 1.872 244 A HA -0.078 4.242 4.320 -0.000 0.000 0.214 244 A C 2.496 180.183 177.584 0.172 0.000 1.187 244 A CA 1.421 53.504 52.037 0.077 0.000 0.614 244 A CB -0.634 18.330 19.000 -0.060 0.000 0.826 244 A HN 0.352 nan 8.150 nan 0.000 0.442 245 A N 0.565 123.544 122.820 0.266 0.000 2.067 245 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 245 A C 1.816 179.468 177.584 0.113 0.000 1.158 245 A CA 1.530 53.698 52.037 0.218 0.000 0.661 245 A CB -0.502 18.593 19.000 0.158 0.000 0.801 245 A HN 0.787 nan 8.150 nan 0.000 0.452 246 E N -1.481 118.776 120.200 0.096 0.000 2.474 246 E HA 0.205 4.555 4.350 -0.000 0.000 0.195 246 E C 0.090 176.721 176.600 0.051 0.000 1.039 246 E CA 0.651 57.089 56.400 0.063 0.000 0.881 246 E CB -0.146 29.588 29.700 0.058 0.000 0.970 246 E HN 0.188 nan 8.360 nan 0.000 0.486 247 S N 1.104 116.837 115.700 0.055 0.000 3.695 247 S HA -0.144 4.326 4.470 -0.000 0.000 0.310 247 S C -0.157 174.453 174.600 0.018 0.000 1.166 247 S CA 0.819 59.038 58.200 0.032 0.000 0.882 247 S CB -1.774 61.441 63.200 0.024 0.000 0.949 247 S HN 0.654 nan 8.310 nan 0.000 0.540 248 D N 2.349 122.764 120.400 0.026 0.000 2.581 248 D HA 0.045 4.685 4.640 -0.000 0.000 0.238 248 D C -0.581 175.701 176.300 -0.030 0.000 1.145 248 D CA -1.066 52.943 54.000 0.015 0.000 0.866 248 D CB 0.847 41.678 40.800 0.053 0.000 1.151 248 D HN 0.173 nan 8.370 nan 0.000 0.500 249 P HA -0.136 nan 4.420 nan 0.000 0.223 249 P C 0.345 177.573 177.300 -0.120 0.000 1.144 249 P CA 1.061 64.124 63.100 -0.062 0.000 0.783 249 P CB 0.167 31.841 31.700 -0.043 0.000 0.771 250 N N -0.968 117.618 118.700 -0.189 0.000 2.446 250 N HA 0.023 4.763 4.740 -0.000 0.000 0.179 250 N C 0.041 175.311 175.510 -0.399 0.000 1.054 250 N CA -0.026 52.795 53.050 -0.382 0.000 0.905 250 N CB 0.124 38.192 38.487 -0.698 0.000 0.973 250 N HN -0.035 nan 8.380 nan 0.000 0.448 251 V N 1.841 121.620 119.914 -0.226 0.000 2.406 251 V HA 0.229 4.349 4.120 -0.000 0.000 0.272 251 V C 0.074 176.102 176.094 -0.110 0.000 1.043 251 V CA -0.531 61.684 62.300 -0.142 0.000 0.915 251 V CB 0.925 32.721 31.823 -0.045 0.000 0.988 251 V HN 0.204 nan 8.190 nan 0.000 0.466 252 R N 3.768 124.203 120.500 -0.108 0.000 2.393 252 R HA 0.668 5.008 4.340 -0.000 0.000 0.315 252 R C -0.249 176.004 176.300 -0.078 0.000 0.952 252 R CA -0.277 55.773 56.100 -0.082 0.000 0.842 252 R CB 1.716 31.971 30.300 -0.076 0.000 1.163 252 R HN 0.796 nan 8.270 nan 0.000 0.450 253 T N 0.847 115.353 114.554 -0.079 0.000 2.950 253 T HA 0.617 4.967 4.350 -0.000 0.000 0.288 253 T C -0.638 174.020 174.700 -0.071 0.000 1.035 253 T CA -0.714 61.329 62.100 -0.095 0.000 1.028 253 T CB 1.740 70.520 68.868 -0.147 0.000 1.109 253 T HN 0.784 nan 8.240 nan 0.000 0.514 254 E N -0.251 119.906 120.200 -0.072 0.000 2.429 254 E HA 0.580 4.930 4.350 -0.000 0.000 0.280 254 E C 0.036 176.608 176.600 -0.047 0.000 1.068 254 E CA -0.934 55.438 56.400 -0.047 0.000 0.837 254 E CB 1.010 30.697 29.700 -0.022 0.000 1.357 254 E HN 1.517 nan 8.360 nan 0.000 0.455 255 G N 0.708 109.498 108.800 -0.017 0.000 2.482 255 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.214 255 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.214 255 G C -1.096 173.822 174.900 0.029 0.000 1.271 255 G CA -0.070 45.042 45.100 0.020 0.000 0.944 255 G HN 0.884 nan 8.290 nan 0.000 0.568 256 H N 0.049 119.095 119.070 -0.039 0.000 2.788 256 H HA 0.644 5.200 4.556 -0.000 0.000 0.254 256 H C -0.310 174.969 175.328 -0.082 0.000 1.541 256 H CA -0.287 55.741 56.048 -0.034 0.000 1.295 256 H CB 0.244 30.006 29.762 0.000 0.000 1.592 256 H HN 0.569 nan 8.280 nan 0.000 0.545 257 L N 5.396 126.492 121.223 -0.211 0.000 2.349 257 L HA 0.468 4.808 4.340 -0.000 0.000 0.278 257 L C -1.020 175.785 176.870 -0.108 0.000 0.996 257 L CA -0.599 54.117 54.840 -0.207 0.000 0.825 257 L CB 0.797 42.693 42.059 -0.272 0.000 1.243 257 L HN 0.564 nan 8.230 nan 0.000 0.412 258 R N 4.322 124.803 120.500 -0.031 0.000 2.621 258 R HA 0.661 5.001 4.340 -0.000 0.000 0.292 258 R C -1.597 174.701 176.300 -0.004 0.000 0.969 258 R CA -1.034 55.057 56.100 -0.016 0.000 0.887 258 R CB 1.950 32.213 30.300 -0.062 0.000 1.180 258 R HN 0.549 nan 8.270 nan 0.000 0.450 259 L N 3.248 124.394 121.223 -0.128 0.000 2.272 259 L HA 0.331 4.671 4.340 -0.000 0.000 0.289 259 L C -0.431 176.300 176.870 -0.232 0.000 1.032 259 L CA -0.496 54.088 54.840 -0.427 0.000 0.810 259 L CB 1.596 43.267 42.059 -0.647 0.000 1.205 259 L HN 0.561 nan 8.230 nan 0.000 0.422 260 V N 0.000 119.798 119.914 -0.194 0.000 2.409 260 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 260 V CA 0.000 62.239 62.300 -0.103 0.000 1.235 260 V CB 0.000 31.792 31.823 -0.051 0.000 1.184 260 V HN 0.000 nan 8.190 nan 0.000 0.556