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 3gfd_1_B DATA FIRST_RESID 66 DATA SEQUENCE SVEHIPFSHT RYPEQEMRMR SQEFYELLNK RRSVRFISSE HVPMEVIENV DATA SEQUENCE IKAAGTAPSG AHTEPWTFVV VKDPDMKHKI REIIEEEEEI NYMKRMGKRW DATA SEQUENCE VTDLKKLRTN WIKEYLDTAP VLILIFKQVH GFXXNGKKKV HYYNEISVSI DATA SEQUENCE ACGLLLAALQ NAGLVTVTTT PLNCGPRLRV LLGRPSHEKL LVLLPVGYPS DATA SEQUENCE RDATVPDLKR KALDQIMVTV H 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 66 S HA 0.000 nan 4.470 nan 0.000 0.327 66 S C 0.000 174.635 174.600 0.058 0.000 1.055 66 S CA 0.000 58.234 58.200 0.056 0.000 1.107 66 S CB 0.000 63.232 63.200 0.054 0.000 0.593 67 V N 1.731 121.687 119.914 0.070 0.000 3.119 67 V HA 0.520 4.641 4.120 0.002 0.000 0.309 67 V C -0.973 175.190 176.094 0.115 0.000 1.304 67 V CA -0.807 61.533 62.300 0.067 0.000 1.057 67 V CB 1.921 33.767 31.823 0.040 0.000 1.150 67 V HN 0.336 nan 8.190 nan 0.000 0.474 68 E N 0.296 120.548 120.200 0.087 0.000 2.369 68 E HA 0.314 4.665 4.350 0.002 0.000 0.255 68 E C -1.131 175.550 176.600 0.133 0.000 1.172 68 E CA -0.311 56.169 56.400 0.132 0.000 0.932 68 E CB 0.552 30.298 29.700 0.077 0.000 1.040 68 E HN 0.550 nan 8.360 nan 0.000 0.454 69 H N 0.431 119.505 119.070 0.007 0.000 2.569 69 H HA 0.463 5.020 4.556 0.001 0.000 0.357 69 H C -0.281 175.057 175.328 0.017 0.000 1.153 69 H CA -0.739 55.315 56.048 0.009 0.000 1.193 69 H CB 1.581 31.345 29.762 0.004 0.000 1.602 69 H HN 0.388 nan 8.280 nan 0.000 0.523 70 I N -0.508 120.120 120.570 0.097 0.000 2.934 70 I HA 0.510 4.681 4.170 0.002 0.000 0.306 70 I C -2.549 173.624 176.117 0.093 0.000 1.110 70 I CA -2.495 58.848 61.300 0.073 0.000 1.019 70 I CB 1.353 39.376 38.000 0.039 0.000 1.227 70 I HN 0.276 nan 8.210 nan 0.000 0.434 71 P HA 0.100 nan 4.420 nan 0.000 0.265 71 P C -1.027 176.355 177.300 0.137 0.000 1.187 71 P CA 0.183 63.339 63.100 0.093 0.000 0.766 71 P CB 0.167 31.895 31.700 0.047 0.000 0.820 72 F N 2.364 122.319 119.950 0.007 0.000 2.396 72 F HA 0.395 4.923 4.527 0.002 0.000 0.343 72 F C 0.137 175.949 175.800 0.020 0.000 1.104 72 F CA -0.528 57.476 58.000 0.007 0.000 1.161 72 F CB 0.704 39.702 39.000 -0.003 0.000 1.146 72 F HN 0.311 nan 8.300 nan 0.000 0.522 73 S N 5.817 121.036 115.700 -0.802 0.000 2.473 73 S HA 0.395 4.866 4.470 0.002 0.000 0.307 73 S C -1.133 172.884 174.600 -0.973 0.000 1.094 73 S CA -0.674 57.139 58.200 -0.645 0.000 1.070 73 S CB 1.145 64.153 63.200 -0.321 0.000 1.019 73 S HN 0.910 nan 8.310 nan 0.000 0.480 74 H N 1.596 120.234 119.070 -0.719 0.000 2.600 74 H HA 0.403 4.960 4.556 0.002 0.000 0.357 74 H C -1.086 174.054 175.328 -0.313 0.000 1.106 74 H CA -0.546 55.180 56.048 -0.536 0.000 1.193 74 H CB 1.922 31.516 29.762 -0.280 0.000 1.594 74 H HN 0.686 nan 8.280 nan 0.000 0.526 75 T N 5.824 119.879 114.554 -0.833 0.000 2.727 75 T HA 0.204 4.555 4.350 0.002 0.000 0.298 75 T C 0.457 174.454 174.700 -1.172 0.000 0.942 75 T CA -0.519 61.099 62.100 -0.802 0.000 0.997 75 T CB 0.255 68.752 68.868 -0.619 0.000 0.917 75 T HN 0.306 nan 8.240 nan 0.000 0.487 76 R N 2.960 123.012 120.500 -0.746 0.000 2.297 76 R HA 0.358 4.699 4.340 0.002 0.000 0.308 76 R C -1.024 175.008 176.300 -0.446 0.000 1.029 76 R CA -0.390 55.426 56.100 -0.473 0.000 0.929 76 R CB 0.700 30.932 30.300 -0.114 0.000 1.046 76 R HN 0.612 nan 8.270 nan 0.000 0.461 77 Y N 3.624 123.896 120.300 -0.047 0.000 2.420 77 Y HA 0.351 4.902 4.550 0.002 0.000 0.334 77 Y C -1.537 174.361 175.900 -0.002 0.000 1.094 77 Y CA -2.544 55.538 58.100 -0.029 0.000 1.126 77 Y CB 0.819 39.263 38.460 -0.027 0.000 1.217 77 Y HN 0.505 nan 8.280 nan 0.000 0.462 78 P HA 0.008 nan 4.420 nan 0.000 0.268 78 P C 0.287 177.647 177.300 0.099 0.000 1.208 78 P CA 0.079 63.238 63.100 0.097 0.000 0.777 78 P CB 0.794 32.535 31.700 0.068 0.000 0.875 79 E N 0.549 120.792 120.200 0.072 0.000 2.086 79 E HA -0.327 4.024 4.350 0.002 0.000 0.200 79 E C 1.724 178.354 176.600 0.050 0.000 1.012 79 E CA 1.413 57.851 56.400 0.063 0.000 0.812 79 E CB -0.129 29.599 29.700 0.046 0.000 0.743 79 E HN 0.439 nan 8.360 nan 0.000 0.453 80 Q N 1.065 120.888 119.800 0.039 0.000 2.061 80 Q HA -0.226 4.115 4.340 0.002 0.000 0.204 80 Q C 1.805 177.813 176.000 0.013 0.000 0.984 80 Q CA 1.908 57.725 55.803 0.024 0.000 0.846 80 Q CB -0.230 28.520 28.738 0.020 0.000 0.902 80 Q HN 0.318 nan 8.270 nan 0.000 0.421 81 E N -1.098 119.111 120.200 0.014 0.000 2.153 81 E HA -0.175 4.175 4.350 0.002 0.000 0.194 81 E C 1.853 178.415 176.600 -0.064 0.000 0.988 81 E CA 1.114 57.494 56.400 -0.032 0.000 0.811 81 E CB -0.052 29.636 29.700 -0.020 0.000 0.746 81 E HN 0.445 nan 8.360 nan 0.000 0.466 82 M N -0.187 119.424 119.600 0.019 0.000 2.132 82 M HA -0.110 4.370 4.480 0.002 0.000 0.263 82 M C 2.348 178.658 176.300 0.015 0.000 1.065 82 M CA 1.345 56.666 55.300 0.035 0.000 1.122 82 M CB -0.133 32.534 32.600 0.112 0.000 1.365 82 M HN -0.007 nan 8.290 nan 0.000 0.411 83 R N 0.105 120.618 120.500 0.021 0.000 2.080 83 R HA -0.161 4.180 4.340 0.002 0.000 0.236 83 R C 2.293 178.603 176.300 0.017 0.000 1.137 83 R CA 1.900 58.014 56.100 0.022 0.000 0.943 83 R CB -0.560 29.753 30.300 0.021 0.000 0.846 83 R HN 0.402 nan 8.270 nan 0.000 0.431 84 M N 0.706 120.304 119.600 -0.002 0.000 2.065 84 M HA -0.219 4.262 4.480 0.002 0.000 0.259 84 M C 2.236 178.531 176.300 -0.009 0.000 1.069 84 M CA 1.775 57.071 55.300 -0.007 0.000 1.110 84 M CB -0.052 32.532 32.600 -0.026 0.000 1.328 84 M HN 0.012 nan 8.290 nan 0.000 0.405 85 R N -0.006 120.458 120.500 -0.061 0.000 2.103 85 R HA -0.161 4.180 4.340 0.002 0.000 0.242 85 R C 2.395 178.713 176.300 0.031 0.000 1.142 85 R CA 2.065 58.119 56.100 -0.078 0.000 0.960 85 R CB -0.701 29.456 30.300 -0.237 0.000 0.858 85 R HN 0.620 nan 8.270 nan 0.000 0.439 86 S N 0.407 116.137 115.700 0.050 0.000 2.387 86 S HA -0.120 4.351 4.470 0.002 0.000 0.226 86 S C 1.997 176.708 174.600 0.185 0.000 1.026 86 S CA 0.509 58.787 58.200 0.129 0.000 0.972 86 S CB -0.092 63.163 63.200 0.092 0.000 0.814 86 S HN 0.226 nan 8.310 nan 0.000 0.477 87 Q N 1.562 121.442 119.800 0.134 0.000 2.030 87 Q HA -0.178 4.163 4.340 0.002 0.000 0.204 87 Q C 2.482 178.590 176.000 0.180 0.000 0.986 87 Q CA 2.028 57.930 55.803 0.164 0.000 0.843 87 Q CB -0.303 28.495 28.738 0.100 0.000 0.904 87 Q HN 0.967 nan 8.270 nan 0.000 0.420 88 E N -0.894 119.381 120.200 0.126 0.000 2.216 88 E HA -0.137 4.214 4.350 0.002 0.000 0.192 88 E C 1.846 178.523 176.600 0.127 0.000 0.988 88 E CA 0.416 56.871 56.400 0.093 0.000 0.834 88 E CB -0.548 29.183 29.700 0.052 0.000 0.772 88 E HN 0.313 nan 8.360 nan 0.000 0.479 89 F N 1.152 121.115 119.950 0.022 0.000 2.186 89 F HA -0.188 4.340 4.527 0.002 0.000 0.299 89 F C 2.380 178.209 175.800 0.048 0.000 1.090 89 F CA 1.199 59.212 58.000 0.022 0.000 1.307 89 F CB -0.114 38.905 39.000 0.031 0.000 1.019 89 F HN 0.026 nan 8.300 nan 0.000 0.489 90 Y N 1.438 121.737 120.300 -0.001 0.000 2.145 90 Y HA -0.230 4.321 4.550 0.001 0.000 0.286 90 Y C 2.165 177.998 175.900 -0.112 0.000 1.145 90 Y CA 2.165 60.212 58.100 -0.088 0.000 1.148 90 Y CB -0.914 37.541 38.460 -0.009 0.000 0.981 90 Y HN 0.181 nan 8.280 nan 0.000 0.507 91 E N 0.076 120.012 120.200 -0.438 0.000 2.077 91 E HA -0.202 4.149 4.350 0.002 0.000 0.193 91 E C 2.270 178.651 176.600 -0.365 0.000 0.989 91 E CA 1.136 57.243 56.400 -0.488 0.000 0.800 91 E CB -0.369 29.215 29.700 -0.194 0.000 0.746 91 E HN 0.430 nan 8.360 nan 0.000 0.452 92 L N 0.990 122.058 121.223 -0.259 0.000 2.012 92 L HA -0.190 4.151 4.340 0.002 0.000 0.210 92 L C 2.054 178.746 176.870 -0.298 0.000 1.073 92 L CA 1.704 56.410 54.840 -0.224 0.000 0.748 92 L CB -0.592 41.379 42.059 -0.146 0.000 0.891 92 L HN 0.264 nan 8.230 nan 0.000 0.431 93 L N -0.144 120.822 121.223 -0.428 0.000 2.156 93 L HA -0.200 4.141 4.340 0.002 0.000 0.208 93 L C 2.196 178.901 176.870 -0.276 0.000 1.095 93 L CA 1.232 55.847 54.840 -0.375 0.000 0.770 93 L CB -0.573 41.213 42.059 -0.454 0.000 0.914 93 L HN 0.377 nan 8.230 nan 0.000 0.439 94 N N 0.618 119.093 118.700 -0.375 0.000 2.381 94 N HA -0.165 4.576 4.740 0.002 0.000 0.182 94 N C 1.571 176.955 175.510 -0.209 0.000 1.025 94 N CA 1.113 53.972 53.050 -0.317 0.000 0.888 94 N CB 0.084 38.216 38.487 -0.591 0.000 0.965 94 N HN 0.184 nan 8.380 nan 0.000 0.438 95 K N -0.076 120.202 120.400 -0.204 0.000 2.486 95 K HA 0.002 4.322 4.320 0.002 0.000 0.194 95 K C 0.435 176.976 176.600 -0.098 0.000 1.033 95 K CA -0.051 56.157 56.287 -0.131 0.000 1.004 95 K CB 0.141 32.571 32.500 -0.117 0.000 0.798 95 K HN 0.137 nan 8.250 nan 0.000 0.495 96 R N 2.012 122.445 120.500 -0.111 0.000 2.449 96 R HA 0.031 4.372 4.340 0.002 0.000 0.296 96 R C -0.583 175.681 176.300 -0.060 0.000 1.047 96 R CA 0.337 56.387 56.100 -0.084 0.000 1.018 96 R CB 0.428 30.671 30.300 -0.095 0.000 0.962 96 R HN -0.074 nan 8.270 nan 0.000 0.428 97 R N 1.912 122.385 120.500 -0.044 0.000 2.795 97 R HA 0.246 4.587 4.340 0.002 0.000 0.275 97 R C -0.792 175.488 176.300 -0.034 0.000 0.981 97 R CA -0.918 55.164 56.100 -0.029 0.000 0.917 97 R CB 2.129 32.422 30.300 -0.012 0.000 1.202 97 R HN 0.584 nan 8.270 nan 0.000 0.469 98 S N 0.849 116.529 115.700 -0.033 0.000 2.488 98 S HA 0.206 4.677 4.470 0.002 0.000 0.278 98 S C 0.054 174.623 174.600 -0.052 0.000 1.259 98 S CA -0.408 57.758 58.200 -0.057 0.000 1.061 98 S CB 0.402 63.570 63.200 -0.053 0.000 0.910 98 S HN 0.217 nan 8.310 nan 0.000 0.491 99 V N 5.539 125.403 119.914 -0.083 0.000 2.409 99 V HA 0.351 4.472 4.120 0.002 0.000 0.291 99 V C 0.744 176.724 176.094 -0.190 0.000 1.020 99 V CA -0.648 61.624 62.300 -0.047 0.000 0.848 99 V CB 1.459 33.285 31.823 0.005 0.000 0.990 99 V HN 0.830 nan 8.190 nan 0.000 0.430 100 R N 3.242 123.564 120.500 -0.296 0.000 2.427 100 R HA 0.322 4.663 4.340 0.002 0.000 0.262 100 R C -0.959 174.796 176.300 -0.909 0.000 0.943 100 R CA 0.253 55.948 56.100 -0.675 0.000 1.081 100 R CB 0.245 30.135 30.300 -0.683 0.000 1.166 100 R HN 0.555 nan 8.270 nan 0.000 0.534 101 F N 0.770 120.742 119.950 0.037 0.000 2.577 101 F HA 0.453 4.981 4.527 0.001 0.000 0.344 101 F C -0.310 175.522 175.800 0.054 0.000 1.145 101 F CA -0.827 57.215 58.000 0.070 0.000 0.996 101 F CB 1.157 40.185 39.000 0.046 0.000 1.248 101 F HN -0.225 nan 8.300 nan 0.000 0.447 102 I N 1.866 122.549 120.570 0.187 0.000 2.436 102 I HA 0.291 4.462 4.170 0.002 0.000 0.289 102 I C 0.268 176.469 176.117 0.140 0.000 1.010 102 I CA -0.642 60.735 61.300 0.128 0.000 1.098 102 I CB 2.025 40.061 38.000 0.060 0.000 1.266 102 I HN 0.536 nan 8.210 nan 0.000 0.434 103 S N 3.110 118.895 115.700 0.142 0.000 2.573 103 S HA 0.052 4.523 4.470 0.002 0.000 0.277 103 S C 1.117 175.795 174.600 0.131 0.000 1.346 103 S CA 0.000 58.285 58.200 0.140 0.000 1.034 103 S CB 0.653 63.954 63.200 0.169 0.000 0.879 103 S HN 0.731 nan 8.310 nan 0.000 0.528 104 S N 1.888 117.658 115.700 0.117 0.000 2.597 104 S HA 0.205 4.676 4.470 0.002 0.000 0.224 104 S C 0.299 174.978 174.600 0.131 0.000 0.955 104 S CA -0.471 57.795 58.200 0.109 0.000 0.933 104 S CB -0.300 62.954 63.200 0.089 0.000 0.788 104 S HN 0.835 nan 8.310 nan 0.000 0.488 105 E N 2.038 122.338 120.200 0.167 0.000 2.465 105 E HA -0.050 4.301 4.350 0.002 0.000 0.260 105 E C -0.040 176.708 176.600 0.247 0.000 0.980 105 E CA -0.285 56.239 56.400 0.208 0.000 0.927 105 E CB 0.269 30.109 29.700 0.234 0.000 0.934 105 E HN 0.562 nan 8.360 nan 0.000 0.459 106 H N 2.703 121.855 119.070 0.136 0.000 3.038 106 H HA 0.106 4.662 4.556 0.001 0.000 0.338 106 H C -0.571 174.846 175.328 0.148 0.000 1.041 106 H CA 0.400 56.513 56.048 0.108 0.000 1.394 106 H CB 0.484 30.292 29.762 0.078 0.000 1.357 106 H HN 0.257 nan 8.280 nan 0.000 0.600 107 V N 3.302 122.895 119.914 -0.536 0.000 2.715 107 V HA 0.561 4.682 4.120 0.002 0.000 0.310 107 V C -2.627 173.126 176.094 -0.567 0.000 1.054 107 V CA -2.511 59.542 62.300 -0.412 0.000 0.928 107 V CB 1.719 33.306 31.823 -0.393 0.000 1.007 107 V HN 0.770 nan 8.190 nan 0.000 0.437 108 P HA 0.223 nan 4.420 nan 0.000 0.276 108 P C 0.318 177.566 177.300 -0.087 0.000 1.235 108 P CA -0.299 62.756 63.100 -0.076 0.000 0.772 108 P CB 1.216 32.927 31.700 0.019 0.000 0.871 109 M N 3.048 122.635 119.600 -0.022 0.000 2.279 109 M HA -0.145 4.336 4.480 0.002 0.000 0.264 109 M C 1.843 178.134 176.300 -0.014 0.000 1.062 109 M CA 1.664 56.955 55.300 -0.014 0.000 1.099 109 M CB -1.061 31.568 32.600 0.048 0.000 1.394 109 M HN 0.465 nan 8.290 nan 0.000 0.426 110 E N -1.100 119.100 120.200 -0.000 0.000 2.153 110 E HA -0.151 4.200 4.350 0.002 0.000 0.194 110 E C 1.669 178.254 176.600 -0.025 0.000 0.988 110 E CA 1.252 57.649 56.400 -0.005 0.000 0.811 110 E CB 0.089 29.794 29.700 0.009 0.000 0.746 110 E HN 0.378 nan 8.360 nan 0.000 0.466 111 V N 1.207 121.098 119.914 -0.039 0.000 2.323 111 V HA -0.232 3.889 4.120 0.002 0.000 0.244 111 V C 2.303 178.353 176.094 -0.074 0.000 1.041 111 V CA 1.039 63.306 62.300 -0.055 0.000 1.025 111 V CB -0.340 31.444 31.823 -0.064 0.000 0.656 111 V HN 0.358 nan 8.190 nan 0.000 0.451 112 I N 0.397 120.918 120.570 -0.082 0.000 2.151 112 I HA -0.267 3.904 4.170 0.002 0.000 0.243 112 I C 2.506 178.572 176.117 -0.084 0.000 1.080 112 I CA 1.671 62.920 61.300 -0.085 0.000 1.339 112 I CB -1.373 36.584 38.000 -0.071 0.000 1.039 112 I HN 0.472 nan 8.210 nan 0.000 0.409 113 E N 0.606 120.770 120.200 -0.061 0.000 2.058 113 E HA -0.236 4.115 4.350 0.002 0.000 0.194 113 E C 1.918 178.469 176.600 -0.082 0.000 0.997 113 E CA 1.371 57.736 56.400 -0.060 0.000 0.801 113 E CB -0.158 29.525 29.700 -0.029 0.000 0.746 113 E HN 0.491 nan 8.360 nan 0.000 0.450 114 N N 0.420 119.079 118.700 -0.068 0.000 2.223 114 N HA -0.139 4.602 4.740 0.002 0.000 0.185 114 N C 2.053 177.503 175.510 -0.101 0.000 1.016 114 N CA 1.455 54.464 53.050 -0.069 0.000 0.863 114 N CB -0.351 38.108 38.487 -0.047 0.000 0.983 114 N HN 0.219 nan 8.380 nan 0.000 0.429 115 V N -1.208 118.636 119.914 -0.118 0.000 2.548 115 V HA -0.004 4.117 4.120 0.002 0.000 0.249 115 V C 2.007 177.955 176.094 -0.244 0.000 1.055 115 V CA 1.026 63.238 62.300 -0.147 0.000 1.065 115 V CB -0.610 31.139 31.823 -0.124 0.000 0.681 115 V HN 0.089 nan 8.190 nan 0.000 0.462 116 I N 0.161 120.556 120.570 -0.292 0.000 2.252 116 I HA -0.143 4.028 4.170 0.002 0.000 0.245 116 I C 2.825 178.672 176.117 -0.450 0.000 1.102 116 I CA 1.668 62.650 61.300 -0.530 0.000 1.385 116 I CB -0.429 37.291 38.000 -0.467 0.000 1.064 116 I HN 0.231 nan 8.210 nan 0.000 0.414 117 K N 1.005 121.262 120.400 -0.239 0.000 2.074 117 K HA -0.236 4.085 4.320 0.002 0.000 0.209 117 K C 2.235 178.742 176.600 -0.154 0.000 1.048 117 K CA 1.756 57.954 56.287 -0.149 0.000 0.926 117 K CB -0.390 32.065 32.500 -0.075 0.000 0.713 117 K HN 0.354 nan 8.250 nan 0.000 0.444 118 A N 1.642 124.364 122.820 -0.164 0.000 1.877 118 A HA -0.107 4.213 4.320 0.002 0.000 0.216 118 A C 2.448 179.915 177.584 -0.195 0.000 1.186 118 A CA 1.870 53.827 52.037 -0.133 0.000 0.620 118 A CB -0.706 18.232 19.000 -0.102 0.000 0.822 118 A HN 0.345 nan 8.150 nan 0.000 0.443 119 A N -0.509 122.120 122.820 -0.320 0.000 1.940 119 A HA 0.073 4.394 4.320 0.002 0.000 0.219 119 A C 2.311 179.584 177.584 -0.518 0.000 1.176 119 A CA 1.885 53.676 52.037 -0.411 0.000 0.631 119 A CB -1.325 17.317 19.000 -0.597 0.000 0.814 119 A HN 0.839 nan 8.150 nan 0.000 0.446 120 G N -0.789 107.747 108.800 -0.440 0.000 2.559 120 G HA2 -0.052 3.909 3.960 0.002 0.000 0.216 120 G HA3 -0.052 3.909 3.960 0.002 0.000 0.216 120 G C 1.420 176.331 174.900 0.018 0.000 1.126 120 G CA 1.585 46.541 45.100 -0.240 0.000 0.778 120 G HN 0.717 nan 8.290 nan 0.000 0.543 121 T N -1.717 112.813 114.554 -0.040 0.000 3.148 121 T HA 0.526 4.877 4.350 0.002 0.000 0.253 121 T C 1.291 176.048 174.700 0.094 0.000 1.134 121 T CA 0.417 62.555 62.100 0.063 0.000 1.051 121 T CB 0.062 68.946 68.868 0.027 0.000 0.959 121 T HN 0.344 nan 8.240 nan 0.000 0.525 122 A N 3.464 126.288 122.820 0.007 0.000 2.466 122 A HA 0.495 4.816 4.320 0.002 0.000 0.238 122 A C -1.577 176.200 177.584 0.321 0.000 1.074 122 A CA -1.226 50.853 52.037 0.071 0.000 0.774 122 A CB -0.203 18.720 19.000 -0.128 0.000 1.015 122 A HN 0.412 nan 8.150 nan 0.000 0.498 123 P HA 0.295 nan 4.420 nan 0.000 0.272 123 P C -0.453 177.056 177.300 0.349 0.000 1.240 123 P CA 0.010 63.262 63.100 0.255 0.000 0.791 123 P CB 0.962 32.749 31.700 0.145 0.000 0.978 124 S N -1.284 114.564 115.700 0.246 0.000 2.550 124 S HA 0.588 5.059 4.470 0.002 0.000 0.270 124 S C -0.066 174.608 174.600 0.122 0.000 1.145 124 S CA -0.775 57.518 58.200 0.155 0.000 0.852 124 S CB 0.945 64.084 63.200 -0.101 0.000 1.119 124 S HN 0.591 nan 8.310 nan 0.000 0.465 125 G N 0.666 109.558 108.800 0.154 0.000 2.272 125 G HA2 0.511 4.472 3.960 0.002 0.000 0.247 125 G HA3 0.511 4.472 3.960 0.002 0.000 0.247 125 G C 1.038 176.058 174.900 0.199 0.000 1.272 125 G CA 0.065 45.305 45.100 0.233 0.000 0.921 125 G HN 2.297 nan 8.290 nan 0.000 0.495 126 A N 2.450 125.356 122.820 0.142 0.000 2.799 126 A HA -0.208 4.113 4.320 0.002 0.000 0.287 126 A C 1.110 178.791 177.584 0.163 0.000 1.484 126 A CA 1.854 53.962 52.037 0.118 0.000 0.813 126 A CB -2.307 16.753 19.000 0.100 0.000 1.009 126 A HN 2.787 nan 8.150 nan 0.000 0.545 127 H N -1.982 117.100 119.070 0.020 0.000 2.672 127 H HA -0.175 4.381 4.556 0.001 0.000 0.325 127 H C 1.038 176.320 175.328 -0.076 0.000 1.158 127 H CA 2.460 58.497 56.048 -0.018 0.000 1.134 127 H CB -1.517 28.244 29.762 -0.000 0.000 1.553 127 H HN 1.246 nan 8.280 nan 0.000 0.419 128 T N -2.513 111.871 114.554 -0.284 0.000 3.022 128 T HA 0.100 4.451 4.350 0.002 0.000 0.250 128 T C 0.710 174.970 174.700 -0.734 0.000 1.060 128 T CA 0.182 62.014 62.100 -0.446 0.000 1.013 128 T CB 0.107 68.727 68.868 -0.414 0.000 0.982 128 T HN 0.594 nan 8.240 nan 0.000 0.508 129 E N 2.455 122.131 120.200 -0.873 0.000 2.160 129 E HA -0.122 4.229 4.350 0.002 0.000 0.180 129 E C -2.227 173.415 176.600 -1.596 0.000 1.452 129 E CA 0.155 55.654 56.400 -1.501 0.000 0.683 129 E CB -0.949 28.260 29.700 -0.819 0.000 1.072 129 E HN 0.504 nan 8.360 nan 0.000 0.332 130 P HA 0.068 nan 4.420 nan 0.000 0.218 130 P C -1.024 176.096 177.300 -0.299 0.000 1.826 130 P CA -0.028 62.621 63.100 -0.751 0.000 0.946 130 P CB -0.731 30.563 31.700 -0.677 0.000 1.728 131 W N -1.025 120.236 121.300 -0.065 0.000 2.819 131 W HA 0.708 5.369 4.660 0.001 0.000 0.337 131 W C -1.048 175.379 176.519 -0.153 0.000 1.077 131 W CA -1.388 55.865 57.345 -0.153 0.000 1.226 131 W CB 0.076 29.418 29.460 -0.196 0.000 1.419 131 W HN -0.329 nan 8.180 nan 0.000 0.502 132 T N 3.121 117.680 114.554 0.008 0.000 2.841 132 T HA 0.508 4.859 4.350 0.002 0.000 0.285 132 T C -1.393 173.221 174.700 -0.144 0.000 0.991 132 T CA -0.461 61.664 62.100 0.041 0.000 0.966 132 T CB 0.442 69.336 68.868 0.044 0.000 0.962 132 T HN 0.216 nan 8.240 nan 0.000 0.438 133 F N 2.321 122.390 119.950 0.199 0.000 2.361 133 F HA 0.472 5.000 4.527 0.002 0.000 0.364 133 F C 0.275 176.163 175.800 0.146 0.000 1.120 133 F CA -0.985 57.107 58.000 0.153 0.000 1.102 133 F CB 0.851 39.894 39.000 0.073 0.000 1.183 133 F HN 0.169 nan 8.300 nan 0.000 0.476 134 V N 5.035 125.130 119.914 0.301 0.000 2.383 134 V HA 0.359 4.480 4.120 0.002 0.000 0.275 134 V C -0.139 176.072 176.094 0.196 0.000 1.036 134 V CA -0.711 61.729 62.300 0.233 0.000 0.889 134 V CB 1.481 33.474 31.823 0.282 0.000 0.985 134 V HN 0.450 nan 8.190 nan 0.000 0.459 135 V N 6.139 126.140 119.914 0.145 0.000 2.417 135 V HA 0.494 4.615 4.120 0.002 0.000 0.291 135 V C -0.226 175.921 176.094 0.089 0.000 1.024 135 V CA -0.483 61.882 62.300 0.108 0.000 0.861 135 V CB 1.897 33.771 31.823 0.086 0.000 0.985 135 V HN 0.605 nan 8.190 nan 0.000 0.436 136 V N 5.584 125.547 119.914 0.082 0.000 2.444 136 V HA 0.457 4.578 4.120 0.002 0.000 0.294 136 V C 0.326 176.459 176.094 0.066 0.000 1.022 136 V CA -0.557 61.788 62.300 0.074 0.000 0.850 136 V CB 1.557 33.428 31.823 0.080 0.000 0.992 136 V HN 0.898 nan 8.190 nan 0.000 0.426 137 K N 1.049 121.487 120.400 0.064 0.000 2.424 137 K HA 0.152 4.473 4.320 0.002 0.000 0.198 137 K C 0.364 177.004 176.600 0.067 0.000 1.190 137 K CA -0.263 56.064 56.287 0.067 0.000 0.935 137 K CB 0.400 32.944 32.500 0.073 0.000 1.087 137 K HN 0.740 nan 8.250 nan 0.000 0.524 138 D N 2.743 123.180 120.400 0.062 0.000 2.472 138 D HA -0.021 4.619 4.640 0.002 0.000 0.248 138 D C -1.768 174.569 176.300 0.062 0.000 1.174 138 D CA -1.613 52.421 54.000 0.057 0.000 0.883 138 D CB 1.196 42.025 40.800 0.050 0.000 1.149 138 D HN -0.121 nan 8.370 nan 0.000 0.488 139 P HA -0.156 nan 4.420 nan 0.000 0.216 139 P C 1.052 178.400 177.300 0.079 0.000 1.150 139 P CA 0.829 63.967 63.100 0.063 0.000 0.837 139 P CB 0.102 31.827 31.700 0.041 0.000 0.786 140 D N -0.641 119.798 120.400 0.065 0.000 2.087 140 D HA -0.169 4.471 4.640 0.002 0.000 0.192 140 D C 1.702 178.060 176.300 0.097 0.000 0.993 140 D CA 1.578 55.623 54.000 0.076 0.000 0.828 140 D CB -0.356 40.474 40.800 0.050 0.000 0.968 140 D HN -0.059 nan 8.370 nan 0.000 0.448 141 M N 0.613 120.258 119.600 0.074 0.000 2.117 141 M HA -0.090 4.391 4.480 0.002 0.000 0.262 141 M C 2.247 178.591 176.300 0.073 0.000 1.065 141 M CA 1.095 56.436 55.300 0.067 0.000 1.114 141 M CB -0.803 31.831 32.600 0.058 0.000 1.361 141 M HN 0.073 nan 8.290 nan 0.000 0.408 142 K N -1.061 119.390 120.400 0.085 0.000 2.103 142 K HA -0.196 4.125 4.320 0.002 0.000 0.207 142 K C 2.090 178.745 176.600 0.091 0.000 1.048 142 K CA 1.077 57.415 56.287 0.084 0.000 0.930 142 K CB -0.386 32.168 32.500 0.090 0.000 0.716 142 K HN 0.467 nan 8.250 nan 0.000 0.444 143 H N 1.327 120.410 119.070 0.021 0.000 2.403 143 H HA 0.008 4.565 4.556 0.001 0.000 0.298 143 H C 1.596 176.931 175.328 0.012 0.000 1.059 143 H CA 1.253 57.308 56.048 0.012 0.000 1.363 143 H CB 0.442 30.210 29.762 0.011 0.000 1.410 143 H HN 0.077 nan 8.280 nan 0.000 0.528 144 K N 0.355 120.751 120.400 -0.007 0.000 2.063 144 K HA -0.112 4.209 4.320 0.002 0.000 0.208 144 K C 2.323 178.884 176.600 -0.066 0.000 1.048 144 K CA 1.437 57.697 56.287 -0.044 0.000 0.928 144 K CB 0.066 32.577 32.500 0.018 0.000 0.713 144 K HN 0.262 nan 8.250 nan 0.000 0.442 145 I N 0.663 121.215 120.570 -0.030 0.000 2.163 145 I HA -0.316 3.855 4.170 0.002 0.000 0.243 145 I C 2.689 178.766 176.117 -0.067 0.000 1.085 145 I CA 1.196 62.484 61.300 -0.021 0.000 1.347 145 I CB -0.245 37.766 38.000 0.018 0.000 1.044 145 I HN 0.183 nan 8.210 nan 0.000 0.408 146 R N 1.250 121.677 120.500 -0.122 0.000 2.091 146 R HA -0.214 4.127 4.340 0.002 0.000 0.238 146 R C 2.108 178.290 176.300 -0.198 0.000 1.136 146 R CA 1.810 57.806 56.100 -0.173 0.000 0.959 146 R CB -0.141 30.030 30.300 -0.215 0.000 0.856 146 R HN 0.393 nan 8.270 nan 0.000 0.437 147 E N 0.144 120.179 120.200 -0.274 0.000 2.077 147 E HA -0.200 4.151 4.350 0.002 0.000 0.193 147 E C 2.046 178.590 176.600 -0.093 0.000 0.989 147 E CA 1.588 57.875 56.400 -0.188 0.000 0.800 147 E CB -0.117 29.477 29.700 -0.178 0.000 0.746 147 E HN 0.430 nan 8.360 nan 0.000 0.452 148 I N 0.808 121.334 120.570 -0.073 0.000 2.202 148 I HA -0.264 3.907 4.170 0.002 0.000 0.242 148 I C 2.332 178.430 176.117 -0.031 0.000 1.091 148 I CA 1.032 62.308 61.300 -0.040 0.000 1.368 148 I CB -0.145 37.842 38.000 -0.022 0.000 1.058 148 I HN 0.100 nan 8.210 nan 0.000 0.410 149 I N 0.403 120.953 120.570 -0.032 0.000 2.252 149 I HA -0.256 3.915 4.170 0.002 0.000 0.245 149 I C 2.436 178.558 176.117 0.009 0.000 1.102 149 I CA 1.459 62.752 61.300 -0.012 0.000 1.385 149 I CB -0.351 37.641 38.000 -0.013 0.000 1.064 149 I HN 0.258 nan 8.210 nan 0.000 0.414 150 E N 0.407 120.606 120.200 -0.002 0.000 2.106 150 E HA -0.265 4.086 4.350 0.002 0.000 0.192 150 E C 2.024 178.644 176.600 0.034 0.000 0.984 150 E CA 1.058 57.496 56.400 0.064 0.000 0.806 150 E CB -0.092 29.643 29.700 0.059 0.000 0.750 150 E HN 0.480 nan 8.360 nan 0.000 0.458 151 E N 0.974 121.162 120.200 -0.020 0.000 2.038 151 E HA -0.231 4.120 4.350 0.002 0.000 0.195 151 E C 1.922 178.478 176.600 -0.073 0.000 1.000 151 E CA 1.103 57.468 56.400 -0.059 0.000 0.803 151 E CB 0.186 29.855 29.700 -0.052 0.000 0.750 151 E HN 0.106 nan 8.360 nan 0.000 0.448 152 E N 0.486 120.661 120.200 -0.041 0.000 2.106 152 E HA -0.169 4.182 4.350 0.002 0.000 0.192 152 E C 2.019 178.597 176.600 -0.036 0.000 0.984 152 E CA 0.787 57.161 56.400 -0.043 0.000 0.806 152 E CB -0.142 29.542 29.700 -0.027 0.000 0.750 152 E HN 0.348 nan 8.360 nan 0.000 0.458 153 E N 0.744 120.960 120.200 0.027 0.000 2.150 153 E HA -0.170 4.181 4.350 0.002 0.000 0.193 153 E C 1.998 178.685 176.600 0.145 0.000 0.985 153 E CA 0.538 57.017 56.400 0.132 0.000 0.814 153 E CB -0.047 29.817 29.700 0.272 0.000 0.752 153 E HN 0.445 nan 8.360 nan 0.000 0.466 154 E N 0.777 120.915 120.200 -0.103 0.000 2.077 154 E HA -0.155 4.196 4.350 0.002 0.000 0.193 154 E C 2.146 178.508 176.600 -0.396 0.000 0.989 154 E CA 0.882 56.912 56.400 -0.616 0.000 0.800 154 E CB -0.067 29.003 29.700 -1.050 0.000 0.746 154 E HN 0.193 nan 8.360 nan 0.000 0.452 155 I N 1.360 121.784 120.570 -0.242 0.000 2.286 155 I HA -0.262 3.908 4.170 0.002 0.000 0.248 155 I C 2.056 178.093 176.117 -0.134 0.000 1.115 155 I CA 0.664 61.860 61.300 -0.174 0.000 1.392 155 I CB -0.439 37.486 38.000 -0.126 0.000 1.065 155 I HN 0.128 nan 8.210 nan 0.000 0.418 156 N N 0.626 119.251 118.700 -0.124 0.000 2.069 156 N HA -0.207 4.534 4.740 0.002 0.000 0.191 156 N C 1.872 177.239 175.510 -0.239 0.000 1.031 156 N CA 1.690 54.618 53.050 -0.204 0.000 0.852 156 N CB -0.565 37.755 38.487 -0.277 0.000 1.018 156 N HN 0.396 nan 8.380 nan 0.000 0.423 157 Y N 0.492 120.706 120.300 -0.144 0.000 2.263 157 Y HA 0.029 4.580 4.550 0.001 0.000 0.292 157 Y C 2.294 178.148 175.900 -0.076 0.000 1.130 157 Y CA 0.819 58.882 58.100 -0.062 0.000 1.179 157 Y CB -0.007 38.559 38.460 0.176 0.000 0.998 157 Y HN -0.019 nan 8.280 nan 0.000 0.532 158 M N -0.539 119.056 119.600 -0.008 0.000 2.288 158 M HA -0.088 4.393 4.480 0.002 0.000 0.266 158 M C 1.846 178.122 176.300 -0.040 0.000 1.072 158 M CA 1.560 56.830 55.300 -0.049 0.000 1.132 158 M CB -0.433 32.076 32.600 -0.152 0.000 1.386 158 M HN 0.257 nan 8.290 nan 0.000 0.432 159 K N -0.890 119.473 120.400 -0.061 0.000 2.757 159 K HA 0.114 4.435 4.320 0.002 0.000 0.201 159 K C 1.915 178.487 176.600 -0.047 0.000 1.495 159 K CA -0.051 56.206 56.287 -0.049 0.000 1.090 159 K CB 0.564 33.030 32.500 -0.057 0.000 1.796 159 K HN -0.043 nan 8.250 nan 0.000 0.523 160 R N 0.447 120.901 120.500 -0.077 0.000 2.127 160 R HA 0.225 4.566 4.340 0.002 0.000 0.217 160 R C 2.278 178.549 176.300 -0.048 0.000 1.074 160 R CA 1.371 57.435 56.100 -0.059 0.000 0.991 160 R CB 0.004 30.260 30.300 -0.074 0.000 0.895 160 R HN 0.212 nan 8.270 nan 0.000 0.450 161 M N -0.422 119.081 119.600 -0.163 0.000 2.175 161 M HA 0.066 4.547 4.480 0.002 0.000 0.264 161 M C 0.736 177.119 176.300 0.138 0.000 1.063 161 M CA 1.138 56.354 55.300 -0.139 0.000 1.119 161 M CB 0.008 32.185 32.600 -0.706 0.000 1.377 161 M HN 0.323 nan 8.290 nan 0.000 0.415 162 G N 0.202 109.034 108.800 0.053 0.000 2.712 162 G HA2 -0.204 3.757 3.960 0.002 0.000 0.686 162 G HA3 -0.204 3.757 3.960 0.002 0.000 0.686 162 G C 0.041 175.001 174.900 0.100 0.000 1.321 162 G CA -0.209 44.943 45.100 0.087 0.000 0.813 162 G HN 0.277 nan 8.290 nan 0.000 0.599 163 K N 0.234 120.683 120.400 0.083 0.000 2.044 163 K HA -0.209 4.112 4.320 0.002 0.000 0.210 163 K C 2.710 179.376 176.600 0.110 0.000 1.049 163 K CA 2.128 58.466 56.287 0.085 0.000 0.927 163 K CB -0.117 32.422 32.500 0.065 0.000 0.713 163 K HN 0.514 nan 8.250 nan 0.000 0.443 164 R N -0.018 120.551 120.500 0.114 0.000 2.073 164 R HA -0.188 4.153 4.340 0.002 0.000 0.234 164 R C 2.138 178.546 176.300 0.179 0.000 1.134 164 R CA 1.682 57.848 56.100 0.111 0.000 0.952 164 R CB -0.724 29.619 30.300 0.071 0.000 0.850 164 R HN 0.342 nan 8.270 nan 0.000 0.433 165 W N 0.619 121.913 121.300 -0.011 0.000 2.335 165 W HA -0.156 4.505 4.660 0.001 0.000 0.311 165 W C 1.857 178.365 176.519 -0.018 0.000 1.213 165 W CA 1.466 58.795 57.345 -0.027 0.000 1.274 165 W CB -0.782 28.643 29.460 -0.058 0.000 1.148 165 W HN 0.034 nan 8.180 nan 0.000 0.498 166 V N 0.506 120.533 119.914 0.188 0.000 2.343 166 V HA -0.338 3.783 4.120 0.002 0.000 0.247 166 V C 2.318 178.509 176.094 0.161 0.000 1.051 166 V CA 2.546 64.910 62.300 0.108 0.000 1.036 166 V CB -1.393 30.494 31.823 0.106 0.000 0.654 166 V HN 0.118 nan 8.190 nan 0.000 0.451 167 T N -0.535 114.107 114.554 0.146 0.000 2.788 167 T HA -0.185 4.166 4.350 0.002 0.000 0.268 167 T C 1.554 176.330 174.700 0.127 0.000 1.044 167 T CA 1.581 63.754 62.100 0.120 0.000 1.139 167 T CB -0.374 68.551 68.868 0.094 0.000 0.867 167 T HN 0.455 nan 8.240 nan 0.000 0.454 168 D N 0.874 121.368 120.400 0.157 0.000 2.350 168 D HA 0.044 4.685 4.640 0.002 0.000 0.216 168 D C 1.609 178.006 176.300 0.162 0.000 0.968 168 D CA 0.555 54.640 54.000 0.141 0.000 0.894 168 D CB -0.062 40.815 40.800 0.127 0.000 0.909 168 D HN 0.378 nan 8.370 nan 0.000 0.520 169 L N -0.045 121.295 121.223 0.194 0.000 2.616 169 L HA 0.085 4.426 4.340 0.002 0.000 0.229 169 L C 1.985 178.947 176.870 0.152 0.000 1.110 169 L CA -0.108 54.845 54.840 0.188 0.000 0.884 169 L CB 0.175 42.364 42.059 0.218 0.000 1.115 169 L HN -0.249 nan 8.230 nan 0.000 0.481 170 K N 1.867 122.345 120.400 0.130 0.000 2.089 170 K HA -0.223 4.098 4.320 0.002 0.000 0.210 170 K C 1.907 178.554 176.600 0.078 0.000 1.048 170 K CA 1.773 58.118 56.287 0.097 0.000 0.926 170 K CB -0.398 32.150 32.500 0.080 0.000 0.714 170 K HN 0.487 nan 8.250 nan 0.000 0.448 171 K N 0.857 121.303 120.400 0.076 0.000 2.442 171 K HA -0.031 4.290 4.320 0.002 0.000 0.198 171 K C 1.788 178.428 176.600 0.067 0.000 1.042 171 K CA 0.891 57.215 56.287 0.062 0.000 0.958 171 K CB -0.151 32.383 32.500 0.056 0.000 0.766 171 K HN 0.082 nan 8.250 nan 0.000 0.474 172 L N 0.390 121.662 121.223 0.082 0.000 2.529 172 L HA 0.207 4.548 4.340 0.002 0.000 0.223 172 L C 0.421 177.340 176.870 0.081 0.000 1.113 172 L CA -0.217 54.673 54.840 0.083 0.000 0.861 172 L CB -0.299 41.816 42.059 0.094 0.000 1.012 172 L HN 0.168 nan 8.230 nan 0.000 0.461 173 R N 0.328 120.869 120.500 0.068 0.000 3.758 173 R HA -0.140 4.201 4.340 0.002 0.000 0.299 173 R C 0.225 176.533 176.300 0.014 0.000 1.182 173 R CA 0.855 56.979 56.100 0.040 0.000 0.809 173 R CB -2.523 27.806 30.300 0.048 0.000 1.249 173 R HN 0.503 nan 8.270 nan 0.000 0.497 174 T N -0.542 114.035 114.554 0.039 0.000 2.904 174 T HA 0.471 4.822 4.350 0.002 0.000 0.290 174 T C 0.587 175.182 174.700 -0.175 0.000 1.018 174 T CA -0.353 61.751 62.100 0.006 0.000 1.075 174 T CB 1.906 70.855 68.868 0.135 0.000 0.986 174 T HN 0.407 nan 8.240 nan 0.000 0.523 175 N N 0.172 118.637 118.700 -0.391 0.000 3.574 175 N HA 0.285 5.026 4.740 0.002 0.000 0.340 175 N C 0.054 175.198 175.510 -0.609 0.000 1.650 175 N CA -1.151 51.329 53.050 -0.950 0.000 0.762 175 N CB -0.119 37.712 38.487 -1.093 0.000 2.206 175 N HN 0.803 nan 8.380 nan 0.000 0.621 176 W N -0.462 120.544 121.300 -0.489 0.000 3.256 176 W HA 0.555 5.216 4.660 0.001 0.000 0.269 176 W C -0.431 175.996 176.519 -0.153 0.000 1.310 176 W CA -0.563 56.665 57.345 -0.194 0.000 1.673 176 W CB 0.069 29.460 29.460 -0.114 0.000 1.115 176 W HN 0.045 nan 8.180 nan 0.000 0.686 177 I N 3.615 123.926 120.570 -0.432 0.000 2.396 177 I HA 0.137 4.308 4.170 0.002 0.000 0.289 177 I C 0.064 176.029 176.117 -0.252 0.000 1.056 177 I CA -0.710 60.428 61.300 -0.271 0.000 1.365 177 I CB 0.583 38.399 38.000 -0.307 0.000 1.407 177 I HN 0.009 nan 8.210 nan 0.000 0.509 178 K N 6.286 126.518 120.400 -0.279 0.000 2.762 178 K HA 0.197 4.518 4.320 0.002 0.000 0.180 178 K C 0.859 177.124 176.600 -0.558 0.000 1.067 178 K CA -0.260 55.680 56.287 -0.579 0.000 0.973 178 K CB 0.938 33.052 32.500 -0.643 0.000 1.290 178 K HN 0.512 nan 8.250 nan 0.000 0.604 179 E N 0.502 120.500 120.200 -0.337 0.000 2.160 179 E HA -0.222 4.129 4.350 0.002 0.000 0.195 179 E C 1.171 177.704 176.600 -0.112 0.000 0.991 179 E CA 1.581 57.891 56.400 -0.150 0.000 0.810 179 E CB -0.034 29.651 29.700 -0.025 0.000 0.742 179 E HN 0.575 nan 8.360 nan 0.000 0.466 180 Y N -1.067 119.212 120.300 -0.035 0.000 2.403 180 Y HA -0.077 4.474 4.550 0.002 0.000 0.291 180 Y C 1.737 177.632 175.900 -0.009 0.000 1.143 180 Y CA 0.377 58.457 58.100 -0.032 0.000 1.257 180 Y CB -0.434 37.971 38.460 -0.091 0.000 0.984 180 Y HN -0.033 nan 8.280 nan 0.000 0.550 181 L N 0.371 121.525 121.223 -0.115 0.000 2.201 181 L HA -0.138 4.203 4.340 0.002 0.000 0.212 181 L C 1.791 178.693 176.870 0.054 0.000 1.105 181 L CA 1.182 56.032 54.840 0.016 0.000 0.775 181 L CB -0.394 41.609 42.059 -0.092 0.000 0.913 181 L HN 0.259 nan 8.230 nan 0.000 0.440 182 D N -0.817 119.612 120.400 0.048 0.000 2.149 182 D HA -0.102 4.538 4.640 0.002 0.000 0.206 182 D C 2.294 178.646 176.300 0.086 0.000 0.967 182 D CA 1.945 55.999 54.000 0.091 0.000 0.848 182 D CB 0.019 40.885 40.800 0.111 0.000 0.998 182 D HN 0.322 nan 8.370 nan 0.000 0.474 183 T N -0.951 113.657 114.554 0.089 0.000 2.942 183 T HA 0.206 4.557 4.350 0.002 0.000 0.265 183 T C 1.114 175.873 174.700 0.098 0.000 1.062 183 T CA 0.346 62.502 62.100 0.094 0.000 1.139 183 T CB -0.114 68.817 68.868 0.105 0.000 0.883 183 T HN 0.071 nan 8.240 nan 0.000 0.468 184 A N 3.537 126.423 122.820 0.110 0.000 2.511 184 A HA 0.440 4.761 4.320 0.002 0.000 0.242 184 A C -0.618 177.004 177.584 0.064 0.000 1.069 184 A CA -1.255 50.832 52.037 0.083 0.000 0.763 184 A CB 0.305 19.356 19.000 0.085 0.000 1.001 184 A HN 0.293 nan 8.150 nan 0.000 0.498 185 P HA -0.012 nan 4.420 nan 0.000 0.219 185 P C 0.107 177.423 177.300 0.026 0.000 1.150 185 P CA 0.986 64.110 63.100 0.040 0.000 0.814 185 P CB 0.068 31.774 31.700 0.009 0.000 0.787 186 V N 0.567 120.482 119.914 0.002 0.000 2.709 186 V HA 0.319 4.440 4.120 0.002 0.000 0.308 186 V C -0.125 175.982 176.094 0.022 0.000 1.062 186 V CA -0.807 61.497 62.300 0.007 0.000 0.901 186 V CB 2.480 34.284 31.823 -0.031 0.000 1.003 186 V HN -0.156 nan 8.190 nan 0.000 0.425 187 L N 5.248 126.498 121.223 0.045 0.000 2.329 187 L HA 0.650 4.991 4.340 0.002 0.000 0.279 187 L C -0.767 176.140 176.870 0.062 0.000 1.014 187 L CA -0.500 54.373 54.840 0.054 0.000 0.814 187 L CB 1.907 44.010 42.059 0.073 0.000 1.257 187 L HN 0.452 nan 8.230 nan 0.000 0.424 188 I N 4.161 124.765 120.570 0.057 0.000 2.355 188 I HA 0.311 4.482 4.170 0.002 0.000 0.288 188 I C -0.837 175.325 176.117 0.075 0.000 0.999 188 I CA -0.530 60.825 61.300 0.093 0.000 1.163 188 I CB 1.715 39.777 38.000 0.103 0.000 1.316 188 I HN 0.341 nan 8.210 nan 0.000 0.454 189 L N 7.659 128.937 121.223 0.091 0.000 2.272 189 L HA 0.475 4.816 4.340 0.002 0.000 0.289 189 L C -0.171 176.673 176.870 -0.043 0.000 1.032 189 L CA -0.038 54.788 54.840 -0.023 0.000 0.810 189 L CB 1.123 43.189 42.059 0.011 0.000 1.205 189 L HN 0.436 nan 8.230 nan 0.000 0.422 190 I N 3.745 124.198 120.570 -0.194 0.000 2.312 190 I HA 0.299 4.470 4.170 0.002 0.000 0.290 190 I C -0.646 175.271 176.117 -0.333 0.000 1.008 190 I CA -0.211 60.952 61.300 -0.228 0.000 1.226 190 I CB 0.506 38.400 38.000 -0.177 0.000 1.371 190 I HN 0.345 nan 8.210 nan 0.000 0.468 191 F N 5.777 125.623 119.950 -0.172 0.000 2.421 191 F HA 0.362 4.890 4.527 0.001 0.000 0.337 191 F C 0.577 176.318 175.800 -0.098 0.000 1.105 191 F CA -0.763 57.171 58.000 -0.110 0.000 1.049 191 F CB 1.398 40.339 39.000 -0.099 0.000 1.139 191 F HN 0.376 nan 8.300 nan 0.000 0.479 192 K N 2.917 123.383 120.400 0.110 0.000 2.174 192 K HA 0.382 4.703 4.320 0.002 0.000 0.275 192 K C -1.013 175.646 176.600 0.099 0.000 1.015 192 K CA -0.749 55.595 56.287 0.094 0.000 0.933 192 K CB 1.018 33.564 32.500 0.075 0.000 1.025 192 K HN 0.649 nan 8.250 nan 0.000 0.463 193 Q N 2.391 122.253 119.800 0.103 0.000 2.377 193 Q HA 0.070 4.411 4.340 0.002 0.000 0.249 193 Q C 1.010 177.113 176.000 0.172 0.000 1.005 193 Q CA -0.584 55.305 55.803 0.143 0.000 0.912 193 Q CB 1.495 30.386 28.738 0.254 0.000 1.223 193 Q HN 0.702 nan 8.270 nan 0.000 0.459 194 V N 0.002 119.927 119.914 0.018 0.000 2.970 194 V HA -0.058 4.063 4.120 0.002 0.000 0.260 194 V C 0.296 176.340 176.094 -0.083 0.000 1.100 194 V CA 1.242 63.542 62.300 0.000 0.000 1.122 194 V CB -1.020 30.811 31.823 0.013 0.000 0.721 194 V HN 0.875 nan 8.190 nan 0.000 0.483 195 H N -2.358 116.543 119.070 -0.282 0.000 2.933 195 H HA 0.870 5.427 4.556 0.001 0.000 0.310 195 H C -0.186 174.491 175.328 -1.085 0.000 1.351 195 H CA -0.333 55.242 56.048 -0.788 0.000 1.137 195 H CB 1.212 30.607 29.762 -0.612 0.000 1.853 195 H HN 0.245 nan 8.280 nan 0.000 0.539 196 G N -0.956 107.138 108.800 -1.177 0.000 3.105 196 G HA2 0.589 4.550 3.960 0.002 0.000 0.277 196 G HA3 0.589 4.550 3.960 0.002 0.000 0.277 196 G C -1.720 172.618 174.900 -0.937 0.000 1.375 196 G CA -0.992 43.627 45.100 -0.802 0.000 0.962 196 G HN 0.402 nan 8.290 nan 0.000 0.541 201 G N 0.860 109.681 108.800 0.035 0.000 4.644 201 G HA2 0.466 4.427 3.960 0.002 0.000 0.307 201 G HA3 0.466 4.427 3.960 0.002 0.000 0.307 201 G C -0.191 174.789 174.900 0.133 0.000 1.331 201 G CA 0.140 45.273 45.100 0.056 0.000 1.059 201 G HN 0.494 nan 8.290 nan 0.000 0.590 202 K N 1.090 121.565 120.400 0.124 0.000 2.118 202 K HA 0.296 4.617 4.320 0.002 0.000 0.264 202 K C 0.303 176.973 176.600 0.116 0.000 1.000 202 K CA -0.955 55.402 56.287 0.117 0.000 0.929 202 K CB 0.846 33.371 32.500 0.042 0.000 1.021 202 K HN 0.073 nan 8.250 nan 0.000 0.463 203 K N 3.837 124.245 120.400 0.014 0.000 2.338 203 K HA 0.036 4.357 4.320 0.002 0.000 0.290 203 K C -0.614 175.813 176.600 -0.288 0.000 1.069 203 K CA -0.000 56.118 56.287 -0.281 0.000 0.941 203 K CB 0.068 32.401 32.500 -0.280 0.000 1.023 203 K HN 0.637 nan 8.250 nan 0.000 0.477 204 K N 1.670 121.857 120.400 -0.356 0.000 2.164 204 K HA 0.283 4.603 4.320 0.002 0.000 0.258 204 K C -0.393 175.987 176.600 -0.368 0.000 0.951 204 K CA -1.000 55.134 56.287 -0.255 0.000 0.844 204 K CB 1.541 33.974 32.500 -0.113 0.000 1.099 204 K HN 0.046 nan 8.250 nan 0.000 0.435 205 V N 3.463 123.183 119.914 -0.322 0.000 2.485 205 V HA -0.039 4.082 4.120 0.002 0.000 0.287 205 V C 0.216 176.068 176.094 -0.404 0.000 1.022 205 V CA -0.134 61.847 62.300 -0.531 0.000 1.067 205 V CB -0.624 30.722 31.823 -0.794 0.000 0.967 205 V HN 0.729 nan 8.190 nan 0.000 0.479 206 H N 5.081 123.900 119.070 -0.417 0.000 3.224 206 H HA 0.174 4.731 4.556 0.002 0.000 0.265 206 H C -0.681 174.454 175.328 -0.321 0.000 1.461 206 H CA -0.568 55.279 56.048 -0.335 0.000 1.509 206 H CB -0.399 29.248 29.762 -0.192 0.000 1.686 206 H HN 0.600 nan 8.280 nan 0.000 0.514 207 Y N 1.282 121.596 120.300 0.024 0.000 2.544 207 Y HA -0.105 4.446 4.550 0.001 0.000 0.330 207 Y C 0.446 176.361 175.900 0.025 0.000 1.136 207 Y CA -0.338 57.705 58.100 -0.095 0.000 1.417 207 Y CB -0.214 38.215 38.460 -0.052 0.000 1.229 207 Y HN 0.552 nan 8.280 nan 0.000 0.532 208 Y N 0.793 121.183 120.300 0.150 0.000 3.305 208 Y HA -0.392 4.158 4.550 0.001 0.000 0.212 208 Y C 1.251 177.199 175.900 0.081 0.000 1.248 208 Y CA 0.455 58.618 58.100 0.105 0.000 1.359 208 Y CB -1.899 36.626 38.460 0.109 0.000 1.407 208 Y HN 0.769 nan 8.280 nan 0.000 0.572 209 N N 0.041 118.827 118.700 0.143 0.000 2.166 209 N HA -0.203 4.538 4.740 0.002 0.000 0.186 209 N C 1.558 177.146 175.510 0.129 0.000 1.019 209 N CA 1.630 54.742 53.050 0.104 0.000 0.856 209 N CB -0.291 38.244 38.487 0.080 0.000 0.993 209 N HN 0.716 nan 8.380 nan 0.000 0.426 210 E N 0.468 120.742 120.200 0.124 0.000 2.051 210 E HA -0.106 4.245 4.350 0.002 0.000 0.192 210 E C 1.804 178.481 176.600 0.128 0.000 0.991 210 E CA 1.231 57.697 56.400 0.110 0.000 0.799 210 E CB -0.130 29.622 29.700 0.087 0.000 0.748 210 E HN 0.472 nan 8.360 nan 0.000 0.449 211 I N 0.601 121.262 120.570 0.152 0.000 2.208 211 I HA -0.283 3.888 4.170 0.002 0.000 0.245 211 I C 2.498 178.709 176.117 0.158 0.000 1.097 211 I CA 0.989 62.369 61.300 0.134 0.000 1.363 211 I CB -0.251 37.821 38.000 0.121 0.000 1.051 211 I HN 0.078 nan 8.210 nan 0.000 0.413 212 S N 0.430 116.253 115.700 0.205 0.000 2.359 212 S HA -0.150 4.321 4.470 0.002 0.000 0.224 212 S C 2.102 176.936 174.600 0.389 0.000 1.035 212 S CA 1.463 59.837 58.200 0.289 0.000 1.018 212 S CB -0.382 62.971 63.200 0.255 0.000 0.876 212 S HN 0.241 nan 8.310 nan 0.000 0.448 213 V N 1.704 121.818 119.914 0.333 0.000 2.427 213 V HA -0.126 3.994 4.120 0.002 0.000 0.248 213 V C 2.359 178.553 176.094 0.167 0.000 1.051 213 V CA 1.746 64.242 62.300 0.326 0.000 1.048 213 V CB -0.902 31.055 31.823 0.224 0.000 0.666 213 V HN 0.418 nan 8.190 nan 0.000 0.456 214 S N 0.018 115.794 115.700 0.127 0.000 2.383 214 S HA -0.087 4.384 4.470 0.002 0.000 0.227 214 S C 1.905 176.548 174.600 0.071 0.000 1.026 214 S CA 1.454 59.702 58.200 0.079 0.000 0.981 214 S CB -0.320 62.919 63.200 0.066 0.000 0.818 214 S HN 0.506 nan 8.310 nan 0.000 0.472 215 I N 1.860 122.486 120.570 0.094 0.000 2.163 215 I HA -0.262 3.909 4.170 0.002 0.000 0.243 215 I C 2.726 178.858 176.117 0.025 0.000 1.085 215 I CA 1.213 62.555 61.300 0.071 0.000 1.347 215 I CB -0.508 37.551 38.000 0.099 0.000 1.044 215 I HN 0.280 nan 8.210 nan 0.000 0.408 216 A N -0.201 122.613 122.820 -0.010 0.000 1.940 216 A HA -0.253 4.068 4.320 0.002 0.000 0.219 216 A C 2.437 179.994 177.584 -0.045 0.000 1.176 216 A CA 1.914 53.850 52.037 -0.169 0.000 0.631 216 A CB -1.266 17.424 19.000 -0.517 0.000 0.814 216 A HN 0.568 nan 8.150 nan 0.000 0.446 217 C N -1.037 118.281 119.300 0.030 0.000 2.413 217 C HA -0.020 4.441 4.460 0.002 0.000 0.277 217 C C 2.979 177.978 174.990 0.015 0.000 1.265 217 C CA 0.577 59.624 59.018 0.048 0.000 1.752 217 C CB -1.657 26.109 27.740 0.044 0.000 1.998 217 C HN 0.718 nan 8.230 nan 0.000 0.489 218 G N 0.481 109.289 108.800 0.013 0.000 2.440 218 G HA2 -0.173 3.788 3.960 0.002 0.000 0.218 218 G HA3 -0.173 3.788 3.960 0.002 0.000 0.218 218 G C 1.533 176.438 174.900 0.009 0.000 1.154 218 G CA 0.673 45.781 45.100 0.014 0.000 0.767 218 G HN 0.534 nan 8.290 nan 0.000 0.552 219 L N -0.178 121.039 121.223 -0.009 0.000 2.083 219 L HA 0.028 4.369 4.340 0.002 0.000 0.209 219 L C 2.802 179.647 176.870 -0.043 0.000 1.083 219 L CA 0.503 55.333 54.840 -0.018 0.000 0.752 219 L CB -0.505 41.517 42.059 -0.061 0.000 0.899 219 L HN 0.192 nan 8.230 nan 0.000 0.433 220 L N -0.058 121.123 121.223 -0.068 0.000 2.017 220 L HA -0.245 4.096 4.340 0.002 0.000 0.208 220 L C 2.588 179.426 176.870 -0.053 0.000 1.073 220 L CA 1.388 56.176 54.840 -0.086 0.000 0.745 220 L CB -0.087 41.935 42.059 -0.060 0.000 0.894 220 L HN 0.244 nan 8.230 nan 0.000 0.432 221 L N -0.608 120.596 121.223 -0.031 0.000 2.046 221 L HA -0.213 4.128 4.340 0.002 0.000 0.208 221 L C 2.792 179.641 176.870 -0.036 0.000 1.077 221 L CA 1.212 56.031 54.840 -0.035 0.000 0.747 221 L CB -0.721 41.320 42.059 -0.029 0.000 0.896 221 L HN 0.307 nan 8.230 nan 0.000 0.432 222 A N -0.101 122.712 122.820 -0.012 0.000 1.898 222 A HA -0.132 4.189 4.320 0.002 0.000 0.216 222 A C 2.531 180.129 177.584 0.024 0.000 1.181 222 A CA 1.618 53.663 52.037 0.013 0.000 0.620 222 A CB -0.716 18.358 19.000 0.124 0.000 0.819 222 A HN 0.385 nan 8.150 nan 0.000 0.442 223 A N -0.276 122.549 122.820 0.007 0.000 1.933 223 A HA -0.027 4.294 4.320 0.002 0.000 0.218 223 A C 2.178 179.743 177.584 -0.032 0.000 1.175 223 A CA 1.457 53.488 52.037 -0.009 0.000 0.628 223 A CB -0.595 18.375 19.000 -0.049 0.000 0.814 223 A HN 0.469 nan 8.150 nan 0.000 0.444 224 L N -1.135 120.058 121.223 -0.051 0.000 1.994 224 L HA -0.263 4.078 4.340 0.002 0.000 0.208 224 L C 2.890 179.728 176.870 -0.055 0.000 1.071 224 L CA 1.889 56.690 54.840 -0.065 0.000 0.745 224 L CB -0.549 41.465 42.059 -0.074 0.000 0.892 224 L HN 0.475 nan 8.230 nan 0.000 0.431 225 Q N 0.696 120.465 119.800 -0.052 0.000 2.077 225 Q HA -0.276 4.064 4.340 0.002 0.000 0.206 225 Q C 1.852 177.831 176.000 -0.034 0.000 0.989 225 Q CA 2.326 58.096 55.803 -0.055 0.000 0.853 225 Q CB -0.391 28.296 28.738 -0.085 0.000 0.907 225 Q HN 0.404 nan 8.270 nan 0.000 0.418 226 N N -0.916 117.779 118.700 -0.009 0.000 2.289 226 N HA -0.097 4.643 4.740 0.002 0.000 0.184 226 N C 1.031 176.547 175.510 0.010 0.000 1.016 226 N CA 1.368 54.432 53.050 0.022 0.000 0.872 226 N CB -0.255 38.273 38.487 0.069 0.000 0.973 226 N HN 0.350 nan 8.380 nan 0.000 0.433 227 A N -1.029 121.786 122.820 -0.008 0.000 2.238 227 A HA 0.425 4.746 4.320 0.002 0.000 0.210 227 A C 1.369 178.949 177.584 -0.007 0.000 1.179 227 A CA 0.519 52.548 52.037 -0.013 0.000 0.827 227 A CB -0.502 18.475 19.000 -0.037 0.000 0.856 227 A HN 0.445 nan 8.150 nan 0.000 0.488 228 G N -1.000 107.796 108.800 -0.006 0.000 2.149 228 G HA2 -0.178 3.782 3.960 0.002 0.000 0.235 228 G HA3 -0.178 3.782 3.960 0.002 0.000 0.235 228 G C -0.101 174.802 174.900 0.005 0.000 1.018 228 G CA 0.377 45.491 45.100 0.025 0.000 0.728 228 G HN 0.430 nan 8.290 nan 0.000 0.508 229 L N -0.603 120.580 121.223 -0.068 0.000 2.313 229 L HA 0.891 5.232 4.340 0.002 0.000 0.268 229 L C 0.808 177.625 176.870 -0.089 0.000 1.010 229 L CA -1.381 53.376 54.840 -0.138 0.000 0.814 229 L CB 1.993 43.930 42.059 -0.203 0.000 1.304 229 L HN 0.305 nan 8.230 nan 0.000 0.441 230 V N -2.240 117.616 119.914 -0.096 0.000 3.046 230 V HA 0.929 5.050 4.120 0.002 0.000 0.316 230 V C -0.548 175.489 176.094 -0.095 0.000 1.104 230 V CA -0.264 61.994 62.300 -0.071 0.000 1.006 230 V CB 1.915 33.719 31.823 -0.032 0.000 1.058 230 V HN 0.856 nan 8.190 nan 0.000 0.440 231 T N 0.151 114.644 114.554 -0.102 0.000 2.677 231 T HA 0.582 4.933 4.350 0.002 0.000 0.305 231 T C -1.993 172.610 174.700 -0.162 0.000 1.569 231 T CA 0.246 62.263 62.100 -0.138 0.000 0.984 231 T CB 1.682 70.482 68.868 -0.113 0.000 1.629 231 T HN 1.975 nan 8.240 nan 0.000 0.494 232 V N 1.764 121.548 119.914 -0.218 0.000 2.686 232 V HA 0.665 4.786 4.120 0.002 0.000 0.306 232 V C -0.370 175.631 176.094 -0.155 0.000 1.065 232 V CA -0.247 61.933 62.300 -0.200 0.000 0.894 232 V CB 1.994 33.640 31.823 -0.295 0.000 1.004 232 V HN 1.026 nan 8.190 nan 0.000 0.424 233 T N 5.490 119.991 114.554 -0.088 0.000 2.769 233 T HA 0.373 4.724 4.350 0.002 0.000 0.293 233 T C 0.212 174.890 174.700 -0.037 0.000 0.931 233 T CA 0.554 62.622 62.100 -0.053 0.000 1.139 233 T CB 0.107 68.958 68.868 -0.027 0.000 0.881 233 T HN 1.047 nan 8.240 nan 0.000 0.532 234 T N 0.010 114.548 114.554 -0.027 0.000 2.829 234 T HA 0.559 4.910 4.350 0.002 0.000 0.280 234 T C 0.207 174.915 174.700 0.014 0.000 0.999 234 T CA -1.067 61.041 62.100 0.013 0.000 0.983 234 T CB 1.325 70.222 68.868 0.049 0.000 0.968 234 T HN 0.453 nan 8.240 nan 0.000 0.446 235 T N 0.961 115.537 114.554 0.038 0.000 2.891 235 T HA 0.444 4.795 4.350 0.002 0.000 0.315 235 T C -2.541 172.182 174.700 0.038 0.000 1.054 235 T CA -1.714 60.408 62.100 0.037 0.000 0.958 235 T CB -0.061 68.849 68.868 0.070 0.000 1.008 235 T HN 0.460 nan 8.240 nan 0.000 0.521 236 P HA 0.156 nan 4.420 nan 0.000 0.256 236 P C 0.344 177.644 177.300 0.000 0.000 1.688 236 P CA -0.598 62.510 63.100 0.013 0.000 1.162 236 P CB 0.011 31.715 31.700 0.007 0.000 1.870 237 L N 3.397 124.618 121.223 -0.004 0.000 2.578 237 L HA -0.102 4.239 4.340 0.002 0.000 0.279 237 L C 0.511 177.372 176.870 -0.015 0.000 1.227 237 L CA 0.767 55.606 54.840 -0.001 0.000 0.900 237 L CB -0.567 41.467 42.059 -0.041 0.000 1.144 237 L HN 0.545 nan 8.230 nan 0.000 0.496 238 N N 1.388 120.089 118.700 0.001 0.000 2.753 238 N HA -0.229 4.512 4.740 0.002 0.000 0.251 238 N C 0.559 176.068 175.510 -0.003 0.000 1.097 238 N CA 1.023 54.072 53.050 -0.002 0.000 0.786 238 N CB -1.484 36.995 38.487 -0.014 0.000 1.137 238 N HN 0.632 nan 8.380 nan 0.000 0.566 239 C N -1.306 117.992 119.300 -0.002 0.000 2.912 239 C HA 0.287 4.747 4.460 0.002 0.000 0.274 239 C C 2.766 177.763 174.990 0.012 0.000 1.248 239 C CA 0.140 59.159 59.018 0.001 0.000 1.694 239 C CB -0.944 26.794 27.740 -0.003 0.000 2.024 239 C HN 0.743 nan 8.230 nan 0.000 0.605 240 G N 2.978 111.784 108.800 0.010 0.000 2.545 240 G HA2 -0.211 3.750 3.960 0.002 0.000 0.217 240 G HA3 -0.211 3.750 3.960 0.002 0.000 0.217 240 G C -0.472 174.473 174.900 0.075 0.000 1.218 240 G CA 1.324 46.441 45.100 0.027 0.000 0.787 240 G HN 0.371 nan 8.290 nan 0.000 0.571 241 P HA -0.033 nan 4.420 nan 0.000 0.216 241 P C 1.950 179.281 177.300 0.053 0.000 1.150 241 P CA 1.062 64.196 63.100 0.057 0.000 0.837 241 P CB -0.068 31.654 31.700 0.036 0.000 0.786 242 R N -0.814 119.710 120.500 0.040 0.000 2.092 242 R HA -0.024 4.317 4.340 0.002 0.000 0.231 242 R C 2.322 178.652 176.300 0.051 0.000 1.119 242 R CA 1.098 57.218 56.100 0.033 0.000 0.970 242 R CB -0.917 29.393 30.300 0.017 0.000 0.864 242 R HN 0.237 nan 8.270 nan 0.000 0.440 243 L N -0.133 121.136 121.223 0.075 0.000 2.109 243 L HA -0.077 4.264 4.340 0.002 0.000 0.207 243 L C 2.747 179.726 176.870 0.182 0.000 1.086 243 L CA 0.956 55.864 54.840 0.113 0.000 0.760 243 L CB -0.366 41.756 42.059 0.105 0.000 0.910 243 L HN 0.149 nan 8.230 nan 0.000 0.437 244 R N 0.175 120.808 120.500 0.222 0.000 2.083 244 R HA -0.166 4.175 4.340 0.002 0.000 0.237 244 R C 2.204 178.513 176.300 0.015 0.000 1.137 244 R CA 1.786 57.977 56.100 0.152 0.000 0.951 244 R CB -0.263 30.136 30.300 0.164 0.000 0.851 244 R HN 0.138 nan 8.270 nan 0.000 0.434 245 V N 1.459 121.390 119.914 0.028 0.000 2.295 245 V HA -0.251 3.870 4.120 0.002 0.000 0.246 245 V C 2.327 178.424 176.094 0.004 0.000 1.049 245 V CA 1.728 64.031 62.300 0.004 0.000 1.024 245 V CB -0.529 31.301 31.823 0.011 0.000 0.648 245 V HN 0.386 nan 8.190 nan 0.000 0.447 246 L N -0.554 120.683 121.223 0.024 0.000 2.083 246 L HA -0.093 4.248 4.340 0.002 0.000 0.209 246 L C 1.869 178.751 176.870 0.019 0.000 1.083 246 L CA 1.965 56.820 54.840 0.024 0.000 0.752 246 L CB -0.366 41.715 42.059 0.036 0.000 0.899 246 L HN 0.177 nan 8.230 nan 0.000 0.433 247 L N 0.546 121.783 121.223 0.022 0.000 2.612 247 L HA 0.350 4.691 4.340 0.002 0.000 0.230 247 L C 1.646 178.483 176.870 -0.056 0.000 1.140 247 L CA 0.827 55.669 54.840 0.003 0.000 0.896 247 L CB -1.424 40.659 42.059 0.040 0.000 1.065 247 L HN 0.516 nan 8.230 nan 0.000 0.447 248 G N 0.012 108.776 108.800 -0.059 0.000 2.153 248 G HA2 -0.298 3.663 3.960 0.002 0.000 0.252 248 G HA3 -0.298 3.663 3.960 0.002 0.000 0.252 248 G C 0.510 175.330 174.900 -0.133 0.000 0.994 248 G CA 0.000 45.056 45.100 -0.074 0.000 0.698 248 G HN 0.231 nan 8.290 nan 0.000 0.521 249 R N 0.567 120.936 120.500 -0.219 0.000 2.539 249 R HA 0.446 4.787 4.340 0.002 0.000 0.275 249 R C -1.707 174.436 176.300 -0.262 0.000 1.077 249 R CA -2.191 53.703 56.100 -0.345 0.000 1.097 249 R CB 0.060 29.936 30.300 -0.706 0.000 1.018 249 R HN 0.302 nan 8.270 nan 0.000 0.483 250 P HA 0.054 nan 4.420 nan 0.000 0.274 250 P C 0.232 177.394 177.300 -0.231 0.000 1.256 250 P CA -0.257 62.719 63.100 -0.206 0.000 0.795 250 P CB 0.571 32.157 31.700 -0.191 0.000 1.038 251 S N -0.682 114.980 115.700 -0.063 0.000 2.522 251 S HA -0.133 4.338 4.470 0.002 0.000 0.227 251 S C 1.523 176.119 174.600 -0.007 0.000 0.986 251 S CA 0.348 58.540 58.200 -0.013 0.000 0.929 251 S CB -1.248 61.986 63.200 0.057 0.000 0.769 251 S HN 0.664 nan 8.310 nan 0.000 0.529 252 H N 0.464 119.498 119.070 -0.061 0.000 2.547 252 H HA 0.344 4.901 4.556 0.001 0.000 0.266 252 H C -0.199 175.038 175.328 -0.152 0.000 0.988 252 H CA -0.032 55.880 56.048 -0.227 0.000 1.147 252 H CB -0.312 29.094 29.762 -0.594 0.000 1.365 252 H HN 0.489 nan 8.280 nan 0.000 0.589 253 E N 2.296 122.276 120.200 -0.366 0.000 2.200 253 E HA 0.187 4.538 4.350 0.002 0.000 0.283 253 E C -0.252 176.387 176.600 0.065 0.000 1.015 253 E CA -0.738 55.574 56.400 -0.147 0.000 0.819 253 E CB 1.144 30.649 29.700 -0.324 0.000 1.081 253 E HN 0.211 nan 8.360 nan 0.000 0.397 254 K N 2.200 122.693 120.400 0.156 0.000 2.123 254 K HA 0.305 4.626 4.320 0.002 0.000 0.259 254 K C -0.294 176.399 176.600 0.155 0.000 0.960 254 K CA -1.219 55.194 56.287 0.209 0.000 0.872 254 K CB 1.194 33.743 32.500 0.081 0.000 1.079 254 K HN 0.299 nan 8.250 nan 0.000 0.440 255 L N 2.678 123.865 121.223 -0.060 0.000 2.462 255 L HA -0.006 4.335 4.340 0.002 0.000 0.272 255 L C 0.727 177.443 176.870 -0.257 0.000 1.166 255 L CA 0.193 54.717 54.840 -0.527 0.000 0.880 255 L CB 0.068 41.852 42.059 -0.459 0.000 1.142 255 L HN 0.728 nan 8.230 nan 0.000 0.473 256 L N 5.462 126.520 121.223 -0.275 0.000 2.347 256 L HA 0.431 4.771 4.340 0.002 0.000 0.196 256 L C 0.029 176.826 176.870 -0.122 0.000 1.072 256 L CA 0.846 55.607 54.840 -0.131 0.000 0.817 256 L CB 0.499 42.508 42.059 -0.082 0.000 1.029 256 L HN 0.410 nan 8.230 nan 0.000 0.478 257 V N 0.148 119.967 119.914 -0.158 0.000 3.012 257 V HA 0.373 4.494 4.120 0.002 0.000 0.307 257 V C -1.312 174.709 176.094 -0.120 0.000 1.166 257 V CA -0.717 61.524 62.300 -0.098 0.000 0.974 257 V CB 2.551 34.344 31.823 -0.050 0.000 1.040 257 V HN 0.099 nan 8.190 nan 0.000 0.428 258 L N 4.818 125.998 121.223 -0.072 0.000 2.333 258 L HA 0.716 5.057 4.340 0.002 0.000 0.280 258 L C -1.781 175.074 176.870 -0.025 0.000 1.004 258 L CA -0.613 54.199 54.840 -0.046 0.000 0.820 258 L CB 1.489 43.536 42.059 -0.019 0.000 1.247 258 L HN 0.528 nan 8.230 nan 0.000 0.416 259 L N 7.517 128.730 121.223 -0.017 0.000 2.316 259 L HA 0.570 4.911 4.340 0.002 0.000 0.280 259 L C -2.259 174.590 176.870 -0.035 0.000 1.006 259 L CA -1.733 53.082 54.840 -0.041 0.000 0.836 259 L CB 1.498 43.541 42.059 -0.026 0.000 1.221 259 L HN 0.413 nan 8.230 nan 0.000 0.418 260 P HA 0.292 nan 4.420 nan 0.000 0.286 260 P C -0.905 176.345 177.300 -0.085 0.000 1.269 260 P CA -0.290 62.785 63.100 -0.042 0.000 0.787 260 P CB 1.941 33.613 31.700 -0.047 0.000 0.920 261 V N 2.947 122.825 119.914 -0.061 0.000 2.604 261 V HA 0.870 4.991 4.120 0.002 0.000 0.305 261 V C 0.692 176.716 176.094 -0.116 0.000 1.043 261 V CA 0.050 62.292 62.300 -0.096 0.000 0.888 261 V CB 1.529 33.295 31.823 -0.096 0.000 0.995 261 V HN 1.012 nan 8.190 nan 0.000 0.429 262 G N 2.775 111.479 108.800 -0.161 0.000 2.392 262 G HA2 0.326 4.286 3.960 0.002 0.000 0.260 262 G HA3 0.326 4.286 3.960 0.002 0.000 0.260 262 G C -1.933 172.800 174.900 -0.278 0.000 1.226 262 G CA -0.644 44.304 45.100 -0.253 0.000 0.913 262 G HN 0.348 nan 8.290 nan 0.000 0.483 263 Y N 1.911 122.208 120.300 -0.005 0.000 2.307 263 Y HA 0.497 5.048 4.550 0.001 0.000 0.324 263 Y C -1.518 174.392 175.900 0.017 0.000 1.238 263 Y CA -1.882 56.219 58.100 0.002 0.000 1.280 263 Y CB 0.839 39.302 38.460 0.006 0.000 1.248 263 Y HN 0.242 nan 8.280 nan 0.000 0.508 264 P HA 0.039 nan 4.420 nan 0.000 0.272 264 P C -0.436 176.947 177.300 0.139 0.000 1.223 264 P CA -0.242 62.938 63.100 0.134 0.000 0.784 264 P CB 0.857 32.620 31.700 0.104 0.000 0.923 265 S N 1.374 117.161 115.700 0.146 0.000 2.563 265 S HA -0.026 4.445 4.470 0.002 0.000 0.284 265 S C 1.686 176.323 174.600 0.062 0.000 1.331 265 S CA -0.291 57.976 58.200 0.113 0.000 1.047 265 S CB -0.006 63.277 63.200 0.139 0.000 0.859 265 S HN 0.482 nan 8.310 nan 0.000 0.514 266 R N 1.585 122.105 120.500 0.034 0.000 2.119 266 R HA -0.183 4.158 4.340 0.002 0.000 0.246 266 R C 0.667 176.957 176.300 -0.016 0.000 1.146 266 R CA 2.058 58.160 56.100 0.004 0.000 0.962 266 R CB -0.229 30.068 30.300 -0.006 0.000 0.863 266 R HN 0.776 nan 8.270 nan 0.000 0.442 267 D N -0.371 120.008 120.400 -0.034 0.000 2.491 267 D HA 0.126 4.767 4.640 0.002 0.000 0.228 267 D C -0.326 175.886 176.300 -0.145 0.000 1.183 267 D CA -0.088 53.862 54.000 -0.084 0.000 0.827 267 D CB 0.122 40.859 40.800 -0.104 0.000 0.989 267 D HN 0.269 nan 8.370 nan 0.000 0.494 268 A N -0.001 122.779 122.820 -0.067 0.000 2.561 268 A HA 0.369 4.689 4.320 0.002 0.000 0.234 268 A C 0.459 177.989 177.584 -0.089 0.000 1.055 268 A CA 0.275 52.288 52.037 -0.040 0.000 0.756 268 A CB 0.231 19.307 19.000 0.126 0.000 0.986 268 A HN 0.207 nan 8.150 nan 0.000 0.505 269 T N 0.373 114.852 114.554 -0.125 0.000 2.907 269 T HA 0.627 4.978 4.350 0.002 0.000 0.292 269 T C -0.504 174.282 174.700 0.143 0.000 1.043 269 T CA 0.157 62.222 62.100 -0.058 0.000 1.003 269 T CB 1.309 70.036 68.868 -0.236 0.000 1.084 269 T HN 1.475 nan 8.240 nan 0.000 0.483 270 V N 1.257 121.226 119.914 0.093 0.000 3.078 270 V HA 0.842 4.963 4.120 0.002 0.000 0.311 270 V C -2.711 173.427 176.094 0.072 0.000 1.138 270 V CA -2.406 59.958 62.300 0.107 0.000 1.007 270 V CB 0.911 32.775 31.823 0.067 0.000 1.045 270 V HN 0.700 nan 8.190 nan 0.000 0.432 271 P HA 0.289 nan 4.420 nan 0.000 0.271 271 P C -0.794 176.526 177.300 0.034 0.000 1.218 271 P CA 0.123 63.253 63.100 0.051 0.000 0.780 271 P CB 0.374 32.106 31.700 0.054 0.000 0.901 272 D N 1.973 122.389 120.400 0.026 0.000 2.608 272 D HA 0.148 4.789 4.640 0.002 0.000 0.224 272 D C -0.344 175.967 176.300 0.019 0.000 1.123 272 D CA 0.046 54.057 54.000 0.018 0.000 1.030 272 D CB -0.827 39.981 40.800 0.013 0.000 1.093 272 D HN 0.217 nan 8.370 nan 0.000 0.497 273 L N 1.829 123.063 121.223 0.020 0.000 2.399 273 L HA 0.444 4.785 4.340 0.002 0.000 0.265 273 L C 0.758 177.638 176.870 0.016 0.000 1.089 273 L CA -0.852 54.000 54.840 0.020 0.000 0.802 273 L CB 0.987 43.059 42.059 0.022 0.000 1.180 273 L HN -0.133 nan 8.230 nan 0.000 0.454 274 K N 1.817 122.227 120.400 0.016 0.000 2.259 274 K HA 0.531 4.852 4.320 0.002 0.000 0.249 274 K C -0.730 175.881 176.600 0.019 0.000 0.942 274 K CA -0.762 55.535 56.287 0.017 0.000 0.816 274 K CB 2.108 34.617 32.500 0.016 0.000 1.155 274 K HN 0.450 nan 8.250 nan 0.000 0.428 275 R N 1.313 121.828 120.500 0.024 0.000 2.459 275 R HA 0.232 4.573 4.340 0.002 0.000 0.281 275 R C 0.104 176.419 176.300 0.025 0.000 1.050 275 R CA -0.532 55.584 56.100 0.028 0.000 1.055 275 R CB 0.882 31.207 30.300 0.042 0.000 1.045 275 R HN 0.351 nan 8.270 nan 0.000 0.495 276 K N 1.172 121.583 120.400 0.019 0.000 2.469 276 K HA 0.045 4.366 4.320 0.002 0.000 0.274 276 K C 0.119 176.726 176.600 0.011 0.000 0.983 276 K CA -0.082 56.212 56.287 0.012 0.000 0.974 276 K CB 0.516 33.020 32.500 0.006 0.000 0.913 276 K HN 0.587 nan 8.250 nan 0.000 0.493 277 A N 2.134 124.957 122.820 0.005 0.000 2.366 277 A HA 0.013 4.334 4.320 0.002 0.000 0.249 277 A C 1.163 178.736 177.584 -0.018 0.000 1.084 277 A CA -0.382 51.653 52.037 -0.003 0.000 0.794 277 A CB 0.192 19.190 19.000 -0.004 0.000 1.034 277 A HN 0.794 nan 8.150 nan 0.000 0.491 278 L N 0.706 121.907 121.223 -0.037 0.000 2.021 278 L HA -0.208 4.133 4.340 0.002 0.000 0.215 278 L C 1.842 178.692 176.870 -0.033 0.000 1.074 278 L CA 3.016 57.826 54.840 -0.050 0.000 0.760 278 L CB -0.787 41.227 42.059 -0.075 0.000 0.889 278 L HN 0.884 nan 8.230 nan 0.000 0.433 279 D N -1.984 118.400 120.400 -0.026 0.000 2.363 279 D HA -0.164 4.477 4.640 0.002 0.000 0.226 279 D C 1.653 177.944 176.300 -0.016 0.000 1.020 279 D CA 0.714 54.702 54.000 -0.020 0.000 0.892 279 D CB -0.423 40.367 40.800 -0.017 0.000 0.900 279 D HN 0.577 nan 8.370 nan 0.000 0.531 280 Q N -0.374 119.418 119.800 -0.014 0.000 2.356 280 Q HA 0.241 4.582 4.340 0.002 0.000 0.205 280 Q C 1.807 177.801 176.000 -0.010 0.000 0.901 280 Q CA 0.300 56.097 55.803 -0.010 0.000 0.938 280 Q CB 0.452 29.186 28.738 -0.006 0.000 1.081 280 Q HN 0.606 nan 8.270 nan 0.000 0.517 281 I N -4.544 116.018 120.570 -0.013 0.000 4.471 281 I HA 0.315 4.486 4.170 0.002 0.000 0.326 281 I C 0.372 176.481 176.117 -0.014 0.000 1.300 281 I CA -0.253 61.040 61.300 -0.012 0.000 1.237 281 I CB 0.649 38.643 38.000 -0.010 0.000 1.195 281 I HN -0.043 nan 8.210 nan 0.000 0.427 282 M N 3.073 122.663 119.600 -0.018 0.000 2.268 282 M HA 0.612 5.093 4.480 0.002 0.000 0.344 282 M C -1.742 174.549 176.300 -0.015 0.000 1.106 282 M CA -0.607 54.683 55.300 -0.017 0.000 1.010 282 M CB 2.119 34.706 32.600 -0.023 0.000 1.649 282 M HN -0.044 nan 8.290 nan 0.000 0.443 283 V N 3.763 123.670 119.914 -0.012 0.000 2.540 283 V HA 0.501 4.622 4.120 0.002 0.000 0.302 283 V C -0.250 175.840 176.094 -0.008 0.000 1.035 283 V CA -0.630 61.663 62.300 -0.011 0.000 0.873 283 V CB 2.128 33.945 31.823 -0.011 0.000 0.992 283 V HN 0.894 nan 8.190 nan 0.000 0.428 284 T N 4.300 118.849 114.554 -0.008 0.000 2.829 284 T HA 0.712 5.063 4.350 0.002 0.000 0.282 284 T C -0.283 174.417 174.700 -0.000 0.000 0.990 284 T CA -0.357 61.742 62.100 -0.002 0.000 1.028 284 T CB 1.579 70.446 68.868 -0.001 0.000 0.951 284 T HN 0.457 nan 8.240 nan 0.000 0.460 285 V N 1.630 121.553 119.914 0.015 0.000 3.074 285 V HA 0.494 4.615 4.120 0.002 0.000 0.314 285 V C -0.143 176.001 176.094 0.085 0.000 1.117 285 V CA -1.264 61.059 62.300 0.038 0.000 1.014 285 V CB 1.822 33.669 31.823 0.039 0.000 1.057 285 V HN 1.013 nan 8.190 nan 0.000 0.438 286 H N 0.000 119.067 119.070 -0.005 0.000 2.539 286 H HA 0.000 4.557 4.556 0.002 0.000 0.296 286 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 286 H CB 0.000 29.759 29.762 -0.004 0.000 1.292 286 H HN 0.000 nan 8.280 nan 0.000 0.496