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 3l3v_1_A DATA FIRST_RESID 56 DATA SEQUENCE SSPGIWQLDC THLEGKVILV AVHVASGYIE AEVIPAETGQ ETAYFLLKLA DATA SEQUENCE GRWPVKTVHT DNGSNFTSTT VKAACDWAGI KQEDGIPXXX XXXXXXESMN DATA SEQUENCE KELKKIIGQV RDQAEHLKTA VQMAVFIHNH KRKGGIGGYS AGERIVDIIA DATA SEQUENCE TDI 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 56 S HA 0.000 nan 4.470 nan 0.000 0.327 56 S C 0.000 174.527 174.600 -0.122 0.000 1.055 56 S CA 0.000 58.131 58.200 -0.115 0.000 1.107 56 S CB 0.000 63.139 63.200 -0.101 0.000 0.593 57 S N 3.279 118.923 115.700 -0.094 0.000 2.558 57 S HA 0.224 4.621 4.470 -0.122 0.000 0.291 57 S C -0.649 173.889 174.600 -0.103 0.000 1.306 57 S CA -0.185 57.973 58.200 -0.069 0.000 1.056 57 S CB 0.505 63.684 63.200 -0.035 0.000 0.836 57 S HN 0.317 nan 8.310 nan 0.000 0.504 58 P HA 0.060 nan 4.420 nan 0.000 0.230 58 P C 0.970 178.369 177.300 0.165 0.000 1.158 58 P CA 1.083 64.220 63.100 0.061 0.000 0.769 58 P CB -0.342 31.400 31.700 0.069 0.000 0.807 59 G N -0.553 108.304 108.800 0.094 0.000 3.233 59 G HA2 0.229 4.116 3.960 -0.122 0.000 0.234 59 G HA3 0.229 4.116 3.960 -0.122 0.000 0.234 59 G C 0.496 175.514 174.900 0.197 0.000 1.137 59 G CA -0.191 45.024 45.100 0.192 0.000 0.763 59 G HN 0.204 nan 8.290 nan 0.000 0.549 60 I N 0.688 121.240 120.570 -0.030 0.000 2.315 60 I HA 0.396 4.493 4.170 -0.122 0.000 0.291 60 I C -0.799 175.163 176.117 -0.257 0.000 1.006 60 I CA -0.812 60.406 61.300 -0.137 0.000 1.265 60 I CB 1.092 38.918 38.000 -0.291 0.000 1.387 60 I HN -0.014 nan 8.210 nan 0.000 0.475 61 W N 4.421 125.614 121.300 -0.177 0.000 2.761 61 W HA 0.520 5.113 4.660 -0.112 0.000 0.340 61 W C -0.177 176.256 176.519 -0.144 0.000 1.072 61 W CA -0.589 56.696 57.345 -0.100 0.000 1.215 61 W CB 1.375 30.846 29.460 0.017 0.000 1.420 61 W HN 0.303 nan 8.180 nan 0.000 0.519 62 Q N 1.866 121.744 119.800 0.129 0.000 2.307 62 Q HA 0.633 4.900 4.340 -0.122 0.000 0.262 62 Q C -1.683 174.420 176.000 0.172 0.000 0.961 62 Q CA -0.492 55.374 55.803 0.105 0.000 0.882 62 Q CB 1.196 29.967 28.738 0.056 0.000 1.264 62 Q HN 0.480 nan 8.270 nan 0.000 0.446 63 L N 3.728 125.027 121.223 0.127 0.000 2.307 63 L HA 0.562 4.829 4.340 -0.122 0.000 0.284 63 L C -0.585 176.342 176.870 0.095 0.000 1.023 63 L CA -0.102 54.829 54.840 0.153 0.000 0.810 63 L CB 1.730 43.916 42.059 0.212 0.000 1.231 63 L HN 0.713 nan 8.230 nan 0.000 0.423 64 D N 0.709 121.163 120.400 0.091 0.000 2.614 64 D HA 0.694 5.261 4.640 -0.122 0.000 0.264 64 D C -1.351 174.965 176.300 0.026 0.000 1.092 64 D CA -0.265 53.776 54.000 0.070 0.000 1.071 64 D CB 2.083 42.909 40.800 0.043 0.000 1.443 64 D HN 0.598 nan 8.370 nan 0.000 0.528 65 C N -0.932 118.374 119.300 0.010 0.000 2.707 65 C HA 0.964 5.351 4.460 -0.122 0.000 0.313 65 C C -0.283 174.643 174.990 -0.107 0.000 1.209 65 C CA -0.540 58.423 59.018 -0.091 0.000 1.635 65 C CB 1.130 28.824 27.740 -0.078 0.000 2.206 65 C HN 0.494 nan 8.230 nan 0.000 0.485 66 T N 0.229 114.641 114.554 -0.236 0.000 2.923 66 T HA 0.575 4.852 4.350 -0.122 0.000 0.311 66 T C -1.560 172.936 174.700 -0.339 0.000 1.183 66 T CA -0.227 61.779 62.100 -0.157 0.000 1.020 66 T CB 1.101 69.936 68.868 -0.054 0.000 1.165 66 T HN 0.878 nan 8.240 nan 0.000 0.482 67 H N 2.632 121.700 119.070 -0.002 0.000 2.495 67 H HA 0.755 5.239 4.556 -0.121 0.000 0.348 67 H C -1.115 174.214 175.328 0.002 0.000 1.113 67 H CA -0.695 55.352 56.048 -0.002 0.000 1.195 67 H CB 2.187 31.947 29.762 -0.003 0.000 1.521 67 H HN 0.341 nan 8.280 nan 0.000 0.509 68 L N 1.579 122.860 121.223 0.097 0.000 2.526 68 L HA 0.131 4.398 4.340 -0.122 0.000 0.263 68 L C 0.102 177.004 176.870 0.054 0.000 0.943 68 L CA -0.076 54.800 54.840 0.060 0.000 0.859 68 L CB 1.509 43.588 42.059 0.033 0.000 1.313 68 L HN 0.808 nan 8.230 nan 0.000 0.406 69 E N 3.262 123.490 120.200 0.047 0.000 2.539 69 E HA -0.253 4.024 4.350 -0.122 0.000 0.253 69 E C 0.957 177.583 176.600 0.043 0.000 1.145 69 E CA 0.864 57.288 56.400 0.040 0.000 0.738 69 E CB -1.357 28.365 29.700 0.037 0.000 1.308 69 E HN 1.273 nan 8.360 nan 0.000 0.409 70 G N -0.247 108.586 108.800 0.054 0.000 2.153 70 G HA2 -0.354 3.533 3.960 -0.122 0.000 0.252 70 G HA3 -0.354 3.533 3.960 -0.122 0.000 0.252 70 G C 0.099 175.041 174.900 0.070 0.000 0.994 70 G CA 0.918 46.052 45.100 0.056 0.000 0.698 70 G HN 0.182 nan 8.290 nan 0.000 0.521 71 K N -0.469 119.976 120.400 0.075 0.000 2.281 71 K HA 0.700 4.947 4.320 -0.122 0.000 0.242 71 K C -0.194 176.430 176.600 0.041 0.000 0.971 71 K CA -0.870 55.449 56.287 0.052 0.000 0.834 71 K CB 2.706 35.221 32.500 0.025 0.000 1.181 71 K HN 0.093 nan 8.250 nan 0.000 0.435 72 V N 2.734 122.633 119.914 -0.024 0.000 2.398 72 V HA 0.394 4.441 4.120 -0.122 0.000 0.286 72 V C 0.039 176.023 176.094 -0.183 0.000 1.026 72 V CA -0.799 61.385 62.300 -0.193 0.000 0.868 72 V CB 0.938 32.665 31.823 -0.160 0.000 0.982 72 V HN 0.555 nan 8.190 nan 0.000 0.443 73 I N 5.677 126.105 120.570 -0.237 0.000 2.330 73 I HA 0.313 4.409 4.170 -0.122 0.000 0.289 73 I C -0.511 175.477 176.117 -0.215 0.000 1.001 73 I CA -0.604 60.598 61.300 -0.163 0.000 1.193 73 I CB 1.472 39.411 38.000 -0.102 0.000 1.345 73 I HN 0.367 nan 8.210 nan 0.000 0.461 74 L N 8.763 129.829 121.223 -0.262 0.000 2.281 74 L HA 0.432 4.699 4.340 -0.122 0.000 0.285 74 L C -0.320 176.350 176.870 -0.332 0.000 1.074 74 L CA -0.034 54.550 54.840 -0.427 0.000 0.817 74 L CB 1.186 42.759 42.059 -0.810 0.000 1.168 74 L HN 0.284 nan 8.230 nan 0.000 0.434 75 V N 4.796 124.618 119.914 -0.155 0.000 2.495 75 V HA 0.812 4.859 4.120 -0.122 0.000 0.298 75 V C 0.049 176.259 176.094 0.193 0.000 1.031 75 V CA -0.680 61.650 62.300 0.049 0.000 0.871 75 V CB 1.428 33.261 31.823 0.017 0.000 0.988 75 V HN 0.920 nan 8.190 nan 0.000 0.432 76 A N 4.495 127.551 122.820 0.393 0.000 2.303 76 A HA 0.849 5.096 4.320 -0.122 0.000 0.320 76 A C -0.868 176.989 177.584 0.455 0.000 1.192 76 A CA -0.521 51.804 52.037 0.480 0.000 0.821 76 A CB 1.426 20.748 19.000 0.537 0.000 1.188 76 A HN 0.683 nan 8.150 nan 0.000 0.492 77 V N 3.835 123.974 119.914 0.374 0.000 2.409 77 V HA 0.227 4.274 4.120 -0.122 0.000 0.291 77 V C 0.183 176.241 176.094 -0.059 0.000 1.020 77 V CA -0.563 61.829 62.300 0.153 0.000 0.848 77 V CB 1.348 33.191 31.823 0.033 0.000 0.990 77 V HN 0.960 nan 8.190 nan 0.000 0.430 78 H N 4.382 123.079 119.070 -0.622 0.000 3.086 78 H HA 0.150 4.633 4.556 -0.122 0.000 0.265 78 H C 0.818 175.791 175.328 -0.592 0.000 1.092 78 H CA -0.129 55.164 56.048 -1.257 0.000 1.487 78 H CB 1.527 30.323 29.762 -1.611 0.000 1.514 78 H HN 0.529 nan 8.280 nan 0.000 0.497 79 V N 5.372 124.828 119.914 -0.763 0.000 2.332 79 V HA -0.318 3.729 4.120 -0.122 0.000 0.248 79 V C 2.610 178.435 176.094 -0.450 0.000 1.055 79 V CA 2.120 64.143 62.300 -0.462 0.000 1.038 79 V CB -0.937 30.670 31.823 -0.360 0.000 0.651 79 V HN 0.874 nan 8.190 nan 0.000 0.450 80 A N 0.103 122.511 122.820 -0.686 0.000 2.015 80 A HA -0.148 4.099 4.320 -0.122 0.000 0.219 80 A C 2.387 179.828 177.584 -0.238 0.000 1.163 80 A CA 2.208 53.994 52.037 -0.418 0.000 0.646 80 A CB -0.352 18.402 19.000 -0.410 0.000 0.806 80 A HN 0.708 nan 8.150 nan 0.000 0.448 81 S N -3.811 111.773 115.700 -0.193 0.000 2.554 81 S HA 0.426 4.823 4.470 -0.122 0.000 0.227 81 S C 1.455 176.051 174.600 -0.007 0.000 1.050 81 S CA 1.136 59.316 58.200 -0.034 0.000 0.927 81 S CB 0.192 63.430 63.200 0.063 0.000 0.859 81 S HN 1.858 nan 8.310 nan 0.000 0.494 82 G N 0.694 109.480 108.800 -0.024 0.000 2.176 82 G HA2 -0.325 3.562 3.960 -0.122 0.000 0.253 82 G HA3 -0.325 3.562 3.960 -0.122 0.000 0.253 82 G C -0.068 174.948 174.900 0.195 0.000 0.979 82 G CA 0.210 45.352 45.100 0.070 0.000 0.641 82 G HN 0.788 nan 8.290 nan 0.000 0.530 83 Y N 2.077 122.366 120.300 -0.018 0.000 2.597 83 Y HA 0.461 4.937 4.550 -0.124 0.000 0.336 83 Y C 0.863 176.791 175.900 0.046 0.000 1.216 83 Y CA 0.358 58.455 58.100 -0.005 0.000 1.463 83 Y CB 0.301 38.639 38.460 -0.204 0.000 1.303 83 Y HN 0.582 nan 8.280 nan 0.000 0.576 84 I N 2.914 123.178 120.570 -0.510 0.000 2.785 84 I HA 0.631 4.728 4.170 -0.122 0.000 0.302 84 I C -1.395 174.523 176.117 -0.331 0.000 1.069 84 I CA -0.982 60.158 61.300 -0.268 0.000 1.045 84 I CB 2.484 40.367 38.000 -0.195 0.000 1.236 84 I HN 0.542 nan 8.210 nan 0.000 0.429 85 E N 3.512 123.748 120.200 0.061 0.000 2.288 85 E HA 0.803 5.080 4.350 -0.122 0.000 0.268 85 E C -1.192 175.559 176.600 0.251 0.000 0.885 85 E CA -1.172 55.315 56.400 0.145 0.000 0.767 85 E CB 2.663 32.485 29.700 0.203 0.000 1.220 85 E HN 0.884 nan 8.360 nan 0.000 0.427 86 A N 2.179 125.149 122.820 0.251 0.000 2.594 86 A HA 0.610 4.857 4.320 -0.122 0.000 0.295 86 A C -1.253 176.506 177.584 0.292 0.000 1.071 86 A CA -0.769 51.439 52.037 0.285 0.000 0.685 86 A CB 1.861 20.933 19.000 0.121 0.000 1.285 86 A HN 0.495 nan 8.150 nan 0.000 0.405 87 E N 0.217 120.576 120.200 0.264 0.000 2.367 87 E HA 0.492 4.769 4.350 -0.122 0.000 0.273 87 E C -1.342 175.294 176.600 0.061 0.000 0.903 87 E CA -0.740 55.774 56.400 0.190 0.000 0.764 87 E CB 2.339 32.221 29.700 0.304 0.000 1.252 87 E HN 0.384 nan 8.360 nan 0.000 0.446 88 V N 3.197 123.142 119.914 0.052 0.000 2.465 88 V HA 0.413 4.460 4.120 -0.122 0.000 0.279 88 V C 0.442 176.544 176.094 0.012 0.000 1.045 88 V CA -0.400 61.906 62.300 0.010 0.000 0.938 88 V CB 0.594 32.428 31.823 0.018 0.000 0.986 88 V HN 0.506 nan 8.190 nan 0.000 0.467 89 I N 2.561 123.119 120.570 -0.020 0.000 2.892 89 I HA 0.594 4.691 4.170 -0.122 0.000 0.306 89 I C -2.175 173.931 176.117 -0.018 0.000 1.078 89 I CA -2.477 58.816 61.300 -0.011 0.000 1.032 89 I CB 2.184 40.168 38.000 -0.027 0.000 1.229 89 I HN 0.286 nan 8.210 nan 0.000 0.435 90 P HA 0.071 nan 4.420 nan 0.000 0.217 90 P C -0.001 177.295 177.300 -0.005 0.000 1.150 90 P CA 1.151 64.244 63.100 -0.011 0.000 0.832 90 P CB 0.189 31.880 31.700 -0.017 0.000 0.787 91 A N -1.445 121.367 122.820 -0.014 0.000 2.608 91 A HA 0.315 4.562 4.320 -0.122 0.000 0.292 91 A C -1.099 176.466 177.584 -0.031 0.000 1.066 91 A CA -0.579 51.455 52.037 -0.006 0.000 0.676 91 A CB 0.391 19.388 19.000 -0.006 0.000 1.277 91 A HN -0.135 nan 8.150 nan 0.000 0.413 92 E N 1.867 122.051 120.200 -0.026 0.000 1.999 92 E HA 0.233 4.510 4.350 -0.122 0.000 0.296 92 E C 0.416 176.960 176.600 -0.094 0.000 1.187 92 E CA 0.243 56.596 56.400 -0.078 0.000 1.229 92 E CB -0.089 29.580 29.700 -0.052 0.000 1.131 92 E HN 0.660 nan 8.360 nan 0.000 0.478 93 T N -2.709 111.792 114.554 -0.088 0.000 2.944 93 T HA 0.377 4.654 4.350 -0.122 0.000 0.284 93 T C 1.438 176.077 174.700 -0.101 0.000 1.010 93 T CA -0.457 61.595 62.100 -0.079 0.000 1.025 93 T CB 1.813 70.650 68.868 -0.051 0.000 1.079 93 T HN 0.174 nan 8.240 nan 0.000 0.516 94 G N 0.204 108.954 108.800 -0.082 0.000 2.446 94 G HA2 -0.245 3.642 3.960 -0.122 0.000 0.217 94 G HA3 -0.245 3.642 3.960 -0.122 0.000 0.217 94 G C 1.401 176.279 174.900 -0.036 0.000 1.168 94 G CA 1.044 46.102 45.100 -0.070 0.000 0.771 94 G HN 0.698 nan 8.290 nan 0.000 0.551 95 Q N 0.265 120.050 119.800 -0.025 0.000 2.119 95 Q HA -0.022 4.245 4.340 -0.122 0.000 0.201 95 Q C 2.448 178.468 176.000 0.033 0.000 0.972 95 Q CA 1.229 57.030 55.803 -0.004 0.000 0.847 95 Q CB -0.223 28.497 28.738 -0.029 0.000 0.903 95 Q HN 0.460 nan 8.270 nan 0.000 0.433 96 E N -0.763 119.444 120.200 0.013 0.000 2.047 96 E HA -0.105 4.172 4.350 -0.122 0.000 0.191 96 E C 1.963 178.625 176.600 0.104 0.000 0.987 96 E CA 1.660 58.097 56.400 0.061 0.000 0.799 96 E CB -0.353 29.350 29.700 0.004 0.000 0.752 96 E HN 0.385 nan 8.360 nan 0.000 0.449 97 T N 1.463 116.017 114.554 -0.000 0.000 2.720 97 T HA -0.136 4.141 4.350 -0.122 0.000 0.268 97 T C 1.953 176.727 174.700 0.124 0.000 1.037 97 T CA 1.598 63.689 62.100 -0.015 0.000 1.144 97 T CB -0.216 68.505 68.868 -0.245 0.000 0.864 97 T HN 0.265 nan 8.240 nan 0.000 0.444 98 A N 0.191 123.070 122.820 0.098 0.000 1.969 98 A HA -0.054 4.193 4.320 -0.122 0.000 0.218 98 A C 2.095 179.768 177.584 0.149 0.000 1.169 98 A CA 1.246 53.353 52.037 0.116 0.000 0.635 98 A CB -0.863 18.183 19.000 0.076 0.000 0.810 98 A HN 0.561 nan 8.150 nan 0.000 0.445 99 Y N -0.996 119.330 120.300 0.044 0.000 2.220 99 Y HA -0.132 4.409 4.550 -0.015 0.000 0.291 99 Y C 1.937 177.881 175.900 0.074 0.000 1.129 99 Y CA 1.459 59.577 58.100 0.030 0.000 1.161 99 Y CB -0.559 37.914 38.460 0.020 0.000 0.997 99 Y HN 0.355 nan 8.280 nan 0.000 0.522 100 F N -0.062 119.883 119.950 -0.008 0.000 2.134 100 F HA -0.240 4.207 4.527 -0.134 0.000 0.299 100 F C 1.921 177.668 175.800 -0.089 0.000 1.097 100 F CA 1.746 59.707 58.000 -0.065 0.000 1.264 100 F CB -0.481 38.529 39.000 0.016 0.000 1.001 100 F HN 0.027 nan 8.300 nan 0.000 0.479 101 L N -0.543 120.757 121.223 0.128 0.000 2.093 101 L HA -0.181 4.086 4.340 -0.122 0.000 0.208 101 L C 2.352 179.165 176.870 -0.095 0.000 1.085 101 L CA 0.768 55.629 54.840 0.035 0.000 0.755 101 L CB -0.678 41.477 42.059 0.160 0.000 0.904 101 L HN 0.275 nan 8.230 nan 0.000 0.435 102 L N -0.170 120.995 121.223 -0.096 0.000 2.093 102 L HA -0.193 4.074 4.340 -0.122 0.000 0.208 102 L C 2.444 179.187 176.870 -0.211 0.000 1.085 102 L CA 1.783 56.553 54.840 -0.116 0.000 0.755 102 L CB -0.487 41.490 42.059 -0.137 0.000 0.904 102 L HN 0.081 nan 8.230 nan 0.000 0.435 103 K N -0.844 119.337 120.400 -0.364 0.000 2.026 103 K HA -0.181 4.066 4.320 -0.122 0.000 0.208 103 K C 2.058 178.466 176.600 -0.320 0.000 1.048 103 K CA 1.614 57.675 56.287 -0.377 0.000 0.929 103 K CB -0.507 31.703 32.500 -0.484 0.000 0.713 103 K HN 0.257 nan 8.250 nan 0.000 0.439 104 L N 1.250 122.228 121.223 -0.409 0.000 2.012 104 L HA -0.174 4.093 4.340 -0.122 0.000 0.210 104 L C 2.210 178.922 176.870 -0.264 0.000 1.073 104 L CA 1.959 56.562 54.840 -0.395 0.000 0.748 104 L CB -0.622 41.092 42.059 -0.576 0.000 0.891 104 L HN 0.133 nan 8.230 nan 0.000 0.431 105 A N -0.852 121.845 122.820 -0.207 0.000 2.067 105 A HA -0.018 4.229 4.320 -0.122 0.000 0.219 105 A C 2.232 179.776 177.584 -0.066 0.000 1.158 105 A CA 1.266 53.239 52.037 -0.106 0.000 0.661 105 A CB -1.364 17.620 19.000 -0.025 0.000 0.801 105 A HN 0.554 nan 8.150 nan 0.000 0.452 106 G N -0.863 107.881 108.800 -0.093 0.000 2.572 106 G HA2 -0.062 3.825 3.960 -0.122 0.000 0.216 106 G HA3 -0.062 3.825 3.960 -0.122 0.000 0.216 106 G C 1.715 176.519 174.900 -0.159 0.000 1.133 106 G CA 0.587 45.636 45.100 -0.086 0.000 0.791 106 G HN 0.583 nan 8.290 nan 0.000 0.538 107 R N -1.609 118.753 120.500 -0.231 0.000 2.103 107 R HA 0.177 4.444 4.340 -0.122 0.000 0.212 107 R C 0.131 176.075 176.300 -0.593 0.000 1.107 107 R CA 0.166 55.994 56.100 -0.454 0.000 1.025 107 R CB 0.219 30.197 30.300 -0.536 0.000 0.929 107 R HN 0.358 nan 8.270 nan 0.000 0.456 108 W N 1.080 122.301 121.300 -0.132 0.000 2.799 108 W HA 0.360 4.945 4.660 -0.124 0.000 0.349 108 W C -2.315 174.179 176.519 -0.042 0.000 1.100 108 W CA -2.683 54.623 57.345 -0.065 0.000 1.174 108 W CB 0.802 30.263 29.460 0.002 0.000 1.427 108 W HN -0.234 nan 8.180 nan 0.000 0.547 109 P HA 0.054 nan 4.420 nan 0.000 0.256 109 P C -0.427 177.020 177.300 0.245 0.000 1.688 109 P CA 0.128 63.343 63.100 0.191 0.000 1.162 109 P CB -0.285 31.515 31.700 0.166 0.000 1.870 110 V N 2.969 122.977 119.914 0.158 0.000 2.389 110 V HA 0.043 4.090 4.120 -0.122 0.000 0.264 110 V C 1.654 177.829 176.094 0.135 0.000 1.049 110 V CA 0.204 62.593 62.300 0.149 0.000 0.932 110 V CB 0.891 32.659 31.823 -0.093 0.000 1.011 110 V HN 0.282 nan 8.190 nan 0.000 0.475 111 K N 3.386 123.893 120.400 0.177 0.000 2.141 111 K HA 0.154 4.401 4.320 -0.122 0.000 0.202 111 K C 0.764 177.427 176.600 0.105 0.000 1.045 111 K CA 1.028 57.383 56.287 0.114 0.000 0.971 111 K CB 0.480 33.039 32.500 0.098 0.000 0.795 111 K HN 0.791 nan 8.250 nan 0.000 0.459 112 T N 0.646 115.276 114.554 0.126 0.000 2.886 112 T HA 0.531 4.808 4.350 -0.122 0.000 0.292 112 T C -1.232 173.528 174.700 0.099 0.000 1.012 112 T CA -0.334 61.824 62.100 0.098 0.000 0.982 112 T CB 1.625 70.531 68.868 0.064 0.000 1.018 112 T HN 0.307 nan 8.240 nan 0.000 0.451 113 V N 0.690 120.668 119.914 0.107 0.000 2.487 113 V HA 0.601 4.648 4.120 -0.122 0.000 0.298 113 V C -0.749 175.432 176.094 0.146 0.000 1.028 113 V CA -0.854 61.507 62.300 0.102 0.000 0.860 113 V CB 0.957 32.847 31.823 0.111 0.000 0.991 113 V HN 0.983 nan 8.190 nan 0.000 0.427 114 H N 3.414 122.486 119.070 0.004 0.000 2.527 114 H HA 0.659 5.142 4.556 -0.122 0.000 0.321 114 H C 0.477 175.708 175.328 -0.162 0.000 1.087 114 H CA -0.027 55.983 56.048 -0.064 0.000 1.337 114 H CB 1.852 31.593 29.762 -0.036 0.000 1.440 114 H HN 0.986 nan 8.280 nan 0.000 0.490 115 T N -1.112 113.336 114.554 -0.177 0.000 2.930 115 T HA 0.049 4.326 4.350 -0.122 0.000 0.290 115 T C 0.709 175.244 174.700 -0.274 0.000 1.052 115 T CA -1.034 60.765 62.100 -0.501 0.000 1.017 115 T CB 1.555 69.665 68.868 -1.264 0.000 1.137 115 T HN 0.628 nan 8.240 nan 0.000 0.511 116 D N 0.134 120.412 120.400 -0.204 0.000 2.352 116 D HA 0.031 4.598 4.640 -0.122 0.000 0.232 116 D C 0.796 177.115 176.300 0.031 0.000 1.055 116 D CA -0.068 53.918 54.000 -0.022 0.000 0.891 116 D CB -0.839 40.002 40.800 0.069 0.000 0.897 116 D HN 0.691 nan 8.370 nan 0.000 0.529 117 N N -0.700 117.999 118.700 -0.001 0.000 2.708 117 N HA -0.148 4.519 4.740 -0.122 0.000 0.251 117 N C 0.497 176.133 175.510 0.209 0.000 1.123 117 N CA 0.979 54.092 53.050 0.104 0.000 0.739 117 N CB -1.364 37.152 38.487 0.047 0.000 1.113 117 N HN 0.479 nan 8.380 nan 0.000 0.561 118 G N -1.003 108.007 108.800 0.351 0.000 2.664 118 G HA2 0.250 4.137 3.960 -0.122 0.000 0.242 118 G HA3 0.250 4.137 3.960 -0.122 0.000 0.242 118 G C 1.177 176.188 174.900 0.185 0.000 1.225 118 G CA 0.204 45.453 45.100 0.249 0.000 0.849 118 G HN 0.640 nan 8.290 nan 0.000 0.581 119 S N 0.510 116.257 115.700 0.077 0.000 2.419 119 S HA -0.214 4.183 4.470 -0.122 0.000 0.235 119 S C 2.014 176.605 174.600 -0.015 0.000 1.019 119 S CA 1.482 59.705 58.200 0.038 0.000 0.982 119 S CB -0.413 62.796 63.200 0.015 0.000 0.789 119 S HN 0.780 nan 8.310 nan 0.000 0.490 120 N N 1.646 120.275 118.700 -0.117 0.000 2.289 120 N HA -0.113 4.554 4.740 -0.122 0.000 0.184 120 N C 1.126 176.447 175.510 -0.315 0.000 1.016 120 N CA 1.202 54.088 53.050 -0.273 0.000 0.872 120 N CB -0.953 37.278 38.487 -0.427 0.000 0.973 120 N HN 0.550 nan 8.380 nan 0.000 0.433 121 F N 1.200 121.171 119.950 0.035 0.000 2.569 121 F HA 0.127 4.583 4.527 -0.119 0.000 0.295 121 F C 2.457 178.281 175.800 0.041 0.000 1.115 121 F CA 1.097 59.124 58.000 0.044 0.000 1.450 121 F CB -0.553 38.476 39.000 0.049 0.000 1.107 121 F HN 0.144 nan 8.300 nan 0.000 0.563 122 T N -2.469 112.194 114.554 0.182 0.000 3.113 122 T HA 0.036 4.313 4.350 -0.122 0.000 0.256 122 T C 1.018 175.764 174.700 0.077 0.000 1.131 122 T CA 0.258 62.430 62.100 0.119 0.000 1.074 122 T CB -0.864 68.059 68.868 0.093 0.000 0.944 122 T HN 0.138 nan 8.240 nan 0.000 0.516 123 S N 1.100 116.832 115.700 0.054 0.000 2.568 123 S HA 0.125 4.522 4.470 -0.122 0.000 0.282 123 S C 1.173 175.800 174.600 0.044 0.000 1.338 123 S CA -0.283 57.935 58.200 0.030 0.000 1.045 123 S CB 0.846 64.045 63.200 -0.001 0.000 0.873 123 S HN 0.254 nan 8.310 nan 0.000 0.516 124 T N 2.581 117.157 114.554 0.036 0.000 2.951 124 T HA -0.064 4.213 4.350 -0.122 0.000 0.268 124 T C 1.866 176.592 174.700 0.043 0.000 1.073 124 T CA 1.728 63.852 62.100 0.041 0.000 1.134 124 T CB -0.717 68.170 68.868 0.032 0.000 0.884 124 T HN 0.825 nan 8.240 nan 0.000 0.479 125 T N 1.805 116.378 114.554 0.031 0.000 2.720 125 T HA -0.081 4.196 4.350 -0.122 0.000 0.268 125 T C 2.148 176.877 174.700 0.048 0.000 1.037 125 T CA 0.909 63.026 62.100 0.028 0.000 1.144 125 T CB -0.502 68.373 68.868 0.011 0.000 0.864 125 T HN 0.170 nan 8.240 nan 0.000 0.444 126 V N 1.414 121.362 119.914 0.057 0.000 2.379 126 V HA -0.109 3.938 4.120 -0.122 0.000 0.245 126 V C 2.478 178.644 176.094 0.120 0.000 1.044 126 V CA 1.410 63.766 62.300 0.094 0.000 1.036 126 V CB -0.411 31.476 31.823 0.106 0.000 0.664 126 V HN 0.462 nan 8.190 nan 0.000 0.453 127 K N 0.398 120.864 120.400 0.109 0.000 2.147 127 K HA -0.118 4.129 4.320 -0.122 0.000 0.205 127 K C 2.232 178.896 176.600 0.106 0.000 1.049 127 K CA 1.447 57.800 56.287 0.109 0.000 0.936 127 K CB -0.352 32.203 32.500 0.092 0.000 0.722 127 K HN 0.477 nan 8.250 nan 0.000 0.446 128 A N 1.583 124.460 122.820 0.095 0.000 1.930 128 A HA -0.033 4.214 4.320 -0.122 0.000 0.217 128 A C 2.379 180.048 177.584 0.142 0.000 1.175 128 A CA 1.565 53.666 52.037 0.105 0.000 0.627 128 A CB -0.459 18.586 19.000 0.075 0.000 0.815 128 A HN 0.307 nan 8.150 nan 0.000 0.443 129 A N -0.840 122.052 122.820 0.120 0.000 1.873 129 A HA -0.163 4.084 4.320 -0.122 0.000 0.215 129 A C 2.286 179.992 177.584 0.203 0.000 1.186 129 A CA 1.644 53.764 52.037 0.138 0.000 0.616 129 A CB -1.286 17.769 19.000 0.092 0.000 0.823 129 A HN 0.581 nan 8.150 nan 0.000 0.442 130 C N -0.401 118.997 119.300 0.165 0.000 2.425 130 C HA -0.093 4.294 4.460 -0.122 0.000 0.277 130 C C 2.369 177.447 174.990 0.147 0.000 1.280 130 C CA 1.093 60.202 59.018 0.151 0.000 1.744 130 C CB -1.176 26.644 27.740 0.133 0.000 1.989 130 C HN 0.588 nan 8.230 nan 0.000 0.491 131 D N -0.880 119.611 120.400 0.151 0.000 2.117 131 D HA -0.143 4.423 4.640 -0.122 0.000 0.198 131 D C 1.690 178.077 176.300 0.146 0.000 0.982 131 D CA 1.028 55.104 54.000 0.126 0.000 0.828 131 D CB -0.445 40.425 40.800 0.116 0.000 0.967 131 D HN 0.742 nan 8.370 nan 0.000 0.464 132 W N 1.676 122.990 121.300 0.024 0.000 2.358 132 W HA -0.127 4.472 4.660 -0.102 0.000 0.303 132 W C 2.085 178.611 176.519 0.011 0.000 1.208 132 W CA 2.240 59.595 57.345 0.017 0.000 1.274 132 W CB -0.061 29.409 29.460 0.018 0.000 1.138 132 W HN -0.054 nan 8.180 nan 0.000 0.515 133 A N -0.240 122.765 122.820 0.309 0.000 2.251 133 A HA 0.363 4.610 4.320 -0.122 0.000 0.209 133 A C 1.585 179.175 177.584 0.010 0.000 1.187 133 A CA 0.888 53.020 52.037 0.159 0.000 0.823 133 A CB -1.104 18.056 19.000 0.267 0.000 0.846 133 A HN 0.867 nan 8.150 nan 0.000 0.486 134 G N -0.469 108.334 108.800 0.005 0.000 2.198 134 G HA2 -0.223 3.664 3.960 -0.122 0.000 0.257 134 G HA3 -0.223 3.664 3.960 -0.122 0.000 0.257 134 G C -0.045 174.874 174.900 0.031 0.000 1.042 134 G CA 0.377 45.474 45.100 -0.006 0.000 0.791 134 G HN 0.476 nan 8.290 nan 0.000 0.502 135 I N 0.055 120.662 120.570 0.061 0.000 2.331 135 I HA 0.290 4.387 4.170 -0.122 0.000 0.292 135 I C 0.719 176.882 176.117 0.076 0.000 0.998 135 I CA -0.769 60.575 61.300 0.072 0.000 1.267 135 I CB 1.533 39.584 38.000 0.084 0.000 1.386 135 I HN 0.123 nan 8.210 nan 0.000 0.476 136 K N 7.120 127.565 120.400 0.074 0.000 2.310 136 K HA 0.129 4.376 4.320 -0.122 0.000 0.290 136 K C -0.203 176.451 176.600 0.090 0.000 1.077 136 K CA -0.311 56.021 56.287 0.075 0.000 0.922 136 K CB 0.544 33.086 32.500 0.070 0.000 1.057 136 K HN 0.523 nan 8.250 nan 0.000 0.479 137 Q N 4.039 123.890 119.800 0.085 0.000 2.294 137 Q HA 0.072 4.339 4.340 -0.122 0.000 0.257 137 Q C -1.092 174.948 176.000 0.067 0.000 0.955 137 Q CA -0.149 55.703 55.803 0.083 0.000 0.936 137 Q CB 0.851 29.645 28.738 0.093 0.000 1.188 137 Q HN 0.597 nan 8.270 nan 0.000 0.420 138 E N 4.297 124.540 120.200 0.072 0.000 2.183 138 E HA 0.192 4.469 4.350 -0.122 0.000 0.250 138 E C -1.297 175.283 176.600 -0.035 0.000 0.901 138 E CA -0.549 55.872 56.400 0.036 0.000 0.741 138 E CB 0.976 30.726 29.700 0.083 0.000 1.182 138 E HN 0.557 nan 8.360 nan 0.000 0.425 139 D N 1.287 121.661 120.400 -0.043 0.000 2.304 139 D HA 0.218 4.785 4.640 -0.122 0.000 0.250 139 D C 1.279 177.536 176.300 -0.071 0.000 1.107 139 D CA 0.238 54.196 54.000 -0.070 0.000 0.885 139 D CB 1.662 42.452 40.800 -0.017 0.000 1.192 139 D HN 0.730 nan 8.370 nan 0.000 0.436 140 G N 1.664 110.415 108.800 -0.082 0.000 2.157 140 G HA2 -0.275 3.612 3.960 -0.122 0.000 0.248 140 G HA3 -0.275 3.612 3.960 -0.122 0.000 0.248 140 G C 0.189 175.030 174.900 -0.097 0.000 0.979 140 G CA -0.357 44.703 45.100 -0.066 0.000 0.650 140 G HN 0.448 nan 8.290 nan 0.000 0.529 141 I N 2.839 123.312 120.570 -0.161 0.000 2.301 141 I HA 0.412 4.508 4.170 -0.122 0.000 0.292 141 I C -1.250 174.753 176.117 -0.191 0.000 1.046 141 I CA -2.298 58.850 61.300 -0.254 0.000 1.282 141 I CB 1.101 38.769 38.000 -0.553 0.000 1.409 141 I HN -0.074 nan 8.210 nan 0.000 0.484 153 S N 0.189 115.893 115.700 0.008 0.000 2.603 153 S HA 0.041 4.438 4.470 -0.122 0.000 0.220 153 S C 1.539 176.144 174.600 0.009 0.000 0.967 153 S CA 0.473 58.680 58.200 0.011 0.000 0.920 153 S CB -0.023 63.186 63.200 0.015 0.000 0.773 153 S HN 0.333 nan 8.310 nan 0.000 0.529 154 M N 2.281 121.879 119.600 -0.003 0.000 2.123 154 M HA 0.115 4.522 4.480 -0.122 0.000 0.263 154 M C 1.418 177.696 176.300 -0.037 0.000 1.069 154 M CA 1.573 56.856 55.300 -0.029 0.000 1.133 154 M CB -0.714 31.858 32.600 -0.046 0.000 1.356 154 M HN 0.185 nan 8.290 nan 0.000 0.415 155 N N 0.251 118.939 118.700 -0.019 0.000 2.223 155 N HA -0.168 4.499 4.740 -0.122 0.000 0.185 155 N C 1.602 177.111 175.510 -0.002 0.000 1.016 155 N CA 1.127 54.169 53.050 -0.014 0.000 0.863 155 N CB -0.398 38.089 38.487 0.000 0.000 0.983 155 N HN 0.479 nan 8.380 nan 0.000 0.429 156 K N 0.869 121.272 120.400 0.005 0.000 2.097 156 K HA -0.144 4.103 4.320 -0.122 0.000 0.205 156 K C 1.810 178.420 176.600 0.016 0.000 1.050 156 K CA 1.101 57.396 56.287 0.013 0.000 0.938 156 K CB 0.073 32.583 32.500 0.016 0.000 0.718 156 K HN 0.007 nan 8.250 nan 0.000 0.442 157 E N 0.896 121.105 120.200 0.015 0.000 2.031 157 E HA -0.205 4.072 4.350 -0.122 0.000 0.193 157 E C 1.901 178.516 176.600 0.025 0.000 0.994 157 E CA 1.169 57.587 56.400 0.031 0.000 0.800 157 E CB -0.368 29.359 29.700 0.046 0.000 0.752 157 E HN 0.251 nan 8.360 nan 0.000 0.447 158 L N 0.940 122.156 121.223 -0.012 0.000 2.017 158 L HA -0.119 4.148 4.340 -0.122 0.000 0.208 158 L C 2.062 178.939 176.870 0.011 0.000 1.073 158 L CA 1.968 56.799 54.840 -0.015 0.000 0.745 158 L CB -0.448 41.581 42.059 -0.050 0.000 0.894 158 L HN 0.064 nan 8.230 nan 0.000 0.432 159 K N -0.548 119.858 120.400 0.009 0.000 2.063 159 K HA -0.251 3.996 4.320 -0.122 0.000 0.208 159 K C 2.182 178.796 176.600 0.023 0.000 1.048 159 K CA 1.738 58.035 56.287 0.016 0.000 0.928 159 K CB -0.243 32.267 32.500 0.017 0.000 0.713 159 K HN 0.323 nan 8.250 nan 0.000 0.442 160 K N 1.460 121.876 120.400 0.026 0.000 2.009 160 K HA -0.173 4.074 4.320 -0.122 0.000 0.210 160 K C 2.022 178.644 176.600 0.036 0.000 1.049 160 K CA 1.526 57.832 56.287 0.030 0.000 0.929 160 K CB -0.152 32.368 32.500 0.034 0.000 0.714 160 K HN 0.065 nan 8.250 nan 0.000 0.440 161 I N 1.123 121.721 120.570 0.047 0.000 2.226 161 I HA -0.278 3.819 4.170 -0.122 0.000 0.245 161 I C 2.376 178.521 176.117 0.047 0.000 1.100 161 I CA 1.105 62.439 61.300 0.057 0.000 1.374 161 I CB -0.262 37.788 38.000 0.084 0.000 1.057 161 I HN 0.180 nan 8.210 nan 0.000 0.413 162 I N 1.022 121.616 120.570 0.040 0.000 2.248 162 I HA -0.274 3.823 4.170 -0.122 0.000 0.248 162 I C 2.610 178.742 176.117 0.026 0.000 1.107 162 I CA 1.698 63.017 61.300 0.033 0.000 1.373 162 I CB -0.777 37.240 38.000 0.027 0.000 1.055 162 I HN 0.309 nan 8.210 nan 0.000 0.418 163 G N -0.243 108.572 108.800 0.025 0.000 2.408 163 G HA2 -0.234 3.653 3.960 -0.122 0.000 0.217 163 G HA3 -0.234 3.653 3.960 -0.122 0.000 0.217 163 G C 1.529 176.439 174.900 0.018 0.000 1.150 163 G CA 0.305 45.416 45.100 0.020 0.000 0.776 163 G HN 0.420 nan 8.290 nan 0.000 0.542 164 Q N -0.354 119.460 119.800 0.022 0.000 2.369 164 Q HA 0.053 4.320 4.340 -0.122 0.000 0.206 164 Q C 2.242 178.251 176.000 0.014 0.000 0.963 164 Q CA 1.139 56.954 55.803 0.020 0.000 0.894 164 Q CB 0.186 28.941 28.738 0.028 0.000 0.965 164 Q HN 0.576 nan 8.270 nan 0.000 0.475 165 V N -3.708 116.215 119.914 0.014 0.000 3.432 165 V HA 0.277 4.324 4.120 -0.122 0.000 0.298 165 V C 1.588 177.682 176.094 -0.001 0.000 1.464 165 V CA -0.170 62.132 62.300 0.004 0.000 1.046 165 V CB 0.403 32.229 31.823 0.005 0.000 0.887 165 V HN -0.012 nan 8.190 nan 0.000 0.441 166 R N 3.581 124.083 120.500 0.004 0.000 2.096 166 R HA -0.131 4.136 4.340 -0.122 0.000 0.235 166 R C 1.566 177.860 176.300 -0.011 0.000 1.127 166 R CA 2.324 58.424 56.100 0.001 0.000 0.968 166 R CB -0.766 29.538 30.300 0.006 0.000 0.861 166 R HN 0.773 nan 8.270 nan 0.000 0.440 167 D N -0.804 119.589 120.400 -0.012 0.000 2.336 167 D HA -0.081 4.486 4.640 -0.122 0.000 0.229 167 D C 0.752 177.036 176.300 -0.027 0.000 1.061 167 D CA 0.440 54.428 54.000 -0.019 0.000 0.875 167 D CB -0.101 40.690 40.800 -0.014 0.000 0.904 167 D HN 0.399 nan 8.370 nan 0.000 0.525 168 Q N -0.458 119.325 119.800 -0.027 0.000 2.282 168 Q HA 0.393 4.660 4.340 -0.122 0.000 0.206 168 Q C -0.046 175.929 176.000 -0.042 0.000 0.878 168 Q CA 0.010 55.792 55.803 -0.034 0.000 0.944 168 Q CB 1.029 29.747 28.738 -0.034 0.000 1.100 168 Q HN 0.326 nan 8.270 nan 0.000 0.509 169 A N 0.272 123.065 122.820 -0.045 0.000 2.371 169 A HA 0.345 4.592 4.320 -0.122 0.000 0.311 169 A C 0.331 177.852 177.584 -0.106 0.000 1.068 169 A CA -0.581 51.424 52.037 -0.054 0.000 0.744 169 A CB 1.193 20.179 19.000 -0.022 0.000 1.239 169 A HN -0.050 nan 8.150 nan 0.000 0.435 170 E N 1.018 121.107 120.200 -0.186 0.000 2.106 170 E HA -0.059 4.218 4.350 -0.122 0.000 0.192 170 E C -0.057 176.203 176.600 -0.566 0.000 0.984 170 E CA 1.327 57.484 56.400 -0.405 0.000 0.806 170 E CB -0.051 29.334 29.700 -0.526 0.000 0.750 170 E HN 0.709 nan 8.360 nan 0.000 0.458 171 H N -0.691 118.381 119.070 0.003 0.000 2.622 171 H HA 0.115 4.601 4.556 -0.117 0.000 0.363 171 H C 1.037 176.371 175.328 0.009 0.000 1.151 171 H CA -0.700 55.352 56.048 0.006 0.000 1.184 171 H CB 2.051 31.818 29.762 0.008 0.000 1.643 171 H HN -0.072 nan 8.280 nan 0.000 0.531 172 L N 2.892 124.197 121.223 0.138 0.000 2.043 172 L HA -0.238 4.029 4.340 -0.122 0.000 0.212 172 L C 2.424 179.338 176.870 0.073 0.000 1.075 172 L CA 2.045 56.932 54.840 0.078 0.000 0.752 172 L CB -0.541 41.555 42.059 0.062 0.000 0.891 172 L HN 0.687 nan 8.230 nan 0.000 0.432 173 K N -2.139 118.311 120.400 0.084 0.000 2.152 173 K HA -0.173 4.074 4.320 -0.122 0.000 0.206 173 K C 1.719 178.361 176.600 0.070 0.000 1.048 173 K CA 1.960 58.287 56.287 0.067 0.000 0.933 173 K CB -0.915 31.619 32.500 0.057 0.000 0.721 173 K HN 0.328 nan 8.250 nan 0.000 0.447 174 T N 1.165 115.767 114.554 0.080 0.000 2.737 174 T HA -0.043 4.234 4.350 -0.122 0.000 0.265 174 T C 2.123 176.848 174.700 0.041 0.000 1.038 174 T CA 1.405 63.540 62.100 0.059 0.000 1.144 174 T CB -0.325 68.577 68.868 0.056 0.000 0.866 174 T HN 0.495 nan 8.240 nan 0.000 0.434 175 A N 0.998 123.841 122.820 0.038 0.000 1.933 175 A HA -0.051 4.196 4.320 -0.122 0.000 0.218 175 A C 2.556 180.166 177.584 0.042 0.000 1.175 175 A CA 1.263 53.317 52.037 0.030 0.000 0.628 175 A CB -0.997 18.018 19.000 0.024 0.000 0.814 175 A HN 0.358 nan 8.150 nan 0.000 0.444 176 V N 0.089 120.032 119.914 0.049 0.000 2.295 176 V HA -0.275 3.772 4.120 -0.122 0.000 0.246 176 V C 2.732 178.871 176.094 0.075 0.000 1.049 176 V CA 2.083 64.415 62.300 0.054 0.000 1.024 176 V CB -0.752 31.100 31.823 0.048 0.000 0.648 176 V HN 0.559 nan 8.190 nan 0.000 0.447 177 Q N -0.763 119.086 119.800 0.081 0.000 2.119 177 Q HA -0.105 4.162 4.340 -0.122 0.000 0.201 177 Q C 2.175 178.253 176.000 0.130 0.000 0.972 177 Q CA 1.606 57.474 55.803 0.109 0.000 0.847 177 Q CB -0.469 28.329 28.738 0.101 0.000 0.903 177 Q HN 0.611 nan 8.270 nan 0.000 0.433 178 M N 0.035 119.680 119.600 0.076 0.000 2.159 178 M HA -0.129 4.278 4.480 -0.122 0.000 0.263 178 M C 2.245 178.626 176.300 0.135 0.000 1.063 178 M CA 1.613 56.944 55.300 0.051 0.000 1.110 178 M CB -0.400 32.190 32.600 -0.016 0.000 1.374 178 M HN 0.171 nan 8.290 nan 0.000 0.411 179 A N -0.221 122.667 122.820 0.114 0.000 1.930 179 A HA -0.078 4.169 4.320 -0.122 0.000 0.217 179 A C 2.254 179.940 177.584 0.170 0.000 1.175 179 A CA 1.408 53.520 52.037 0.125 0.000 0.627 179 A CB -0.901 18.147 19.000 0.080 0.000 0.815 179 A HN 0.286 nan 8.150 nan 0.000 0.443 180 V N -1.161 118.849 119.914 0.160 0.000 2.343 180 V HA -0.248 3.799 4.120 -0.122 0.000 0.247 180 V C 2.253 178.496 176.094 0.249 0.000 1.051 180 V CA 2.108 64.501 62.300 0.156 0.000 1.036 180 V CB -0.932 30.962 31.823 0.118 0.000 0.654 180 V HN 0.660 nan 8.190 nan 0.000 0.451 181 F N 0.510 120.541 119.950 0.135 0.000 2.095 181 F HA -0.237 4.215 4.527 -0.125 0.000 0.298 181 F C 2.169 178.100 175.800 0.218 0.000 1.104 181 F CA 2.015 60.127 58.000 0.187 0.000 1.232 181 F CB -0.142 38.893 39.000 0.060 0.000 0.987 181 F HN 0.051 nan 8.300 nan 0.000 0.475 182 I N -0.384 120.466 120.570 0.467 0.000 2.226 182 I HA -0.343 3.754 4.170 -0.122 0.000 0.245 182 I C 2.439 178.679 176.117 0.204 0.000 1.100 182 I CA 1.869 63.355 61.300 0.310 0.000 1.374 182 I CB -0.795 37.343 38.000 0.231 0.000 1.057 182 I HN 0.270 nan 8.210 nan 0.000 0.413 183 H N 1.467 120.606 119.070 0.115 0.000 2.321 183 H HA -0.152 4.331 4.556 -0.122 0.000 0.300 183 H C 1.976 177.325 175.328 0.034 0.000 1.087 183 H CA 2.012 58.094 56.048 0.057 0.000 1.319 183 H CB 0.026 29.803 29.762 0.025 0.000 1.379 183 H HN 0.196 nan 8.280 nan 0.000 0.501 184 N N -0.460 118.274 118.700 0.057 0.000 2.396 184 N HA -0.088 4.579 4.740 -0.122 0.000 0.180 184 N C 0.979 176.391 175.510 -0.163 0.000 1.028 184 N CA 1.008 54.025 53.050 -0.055 0.000 0.893 184 N CB -0.119 38.348 38.487 -0.034 0.000 0.967 184 N HN 0.598 nan 8.380 nan 0.000 0.440 185 H N -0.206 118.762 119.070 -0.170 0.000 2.563 185 H HA 0.187 4.669 4.556 -0.123 0.000 0.264 185 H C 0.400 175.670 175.328 -0.096 0.000 0.957 185 H CA 0.067 56.016 56.048 -0.165 0.000 1.173 185 H CB 0.379 29.976 29.762 -0.274 0.000 1.420 185 H HN 0.016 nan 8.280 nan 0.000 0.551 186 K N 2.034 122.434 120.400 0.001 0.000 2.412 186 K HA -0.001 4.246 4.320 -0.122 0.000 0.284 186 K C 0.024 176.598 176.600 -0.042 0.000 1.046 186 K CA -0.312 55.963 56.287 -0.021 0.000 0.999 186 K CB 0.502 32.965 32.500 -0.061 0.000 0.941 186 K HN 0.150 nan 8.250 nan 0.000 0.474 187 R N 4.258 124.746 120.500 -0.019 0.000 2.370 187 R HA 0.027 4.294 4.340 -0.122 0.000 0.309 187 R C -0.570 175.712 176.300 -0.030 0.000 1.059 187 R CA 0.020 56.103 56.100 -0.028 0.000 0.981 187 R CB 0.569 30.846 30.300 -0.038 0.000 0.972 187 R HN 0.496 nan 8.270 nan 0.000 0.437 188 K N 2.841 123.228 120.400 -0.023 0.000 2.159 188 K HA 0.318 4.564 4.320 -0.122 0.000 0.266 188 K C -0.172 176.425 176.600 -0.005 0.000 0.975 188 K CA 0.237 56.515 56.287 -0.015 0.000 0.865 188 K CB 1.369 33.860 32.500 -0.015 0.000 1.087 188 K HN 0.825 nan 8.250 nan 0.000 0.446 189 G N 2.272 111.068 108.800 -0.007 0.000 2.142 189 G HA2 -0.063 3.824 3.960 -0.122 0.000 0.225 189 G HA3 -0.063 3.824 3.960 -0.122 0.000 0.225 189 G C 0.371 175.259 174.900 -0.021 0.000 1.015 189 G CA 0.050 45.147 45.100 -0.005 0.000 0.716 189 G HN 1.335 nan 8.290 nan 0.000 0.508 190 G N -1.350 107.434 108.800 -0.026 0.000 2.796 190 G HA2 0.084 3.971 3.960 -0.122 0.000 0.571 190 G HA3 0.084 3.971 3.960 -0.122 0.000 0.571 190 G C 0.807 175.674 174.900 -0.055 0.000 1.370 190 G CA 0.083 45.163 45.100 -0.033 0.000 0.856 190 G HN 1.481 nan 8.290 nan 0.000 0.538 191 I N 1.210 121.749 120.570 -0.052 0.000 2.399 191 I HA 0.029 4.126 4.170 -0.122 0.000 0.254 191 I C 2.526 178.577 176.117 -0.111 0.000 1.146 191 I CA 3.058 64.317 61.300 -0.067 0.000 1.412 191 I CB -0.434 37.538 38.000 -0.048 0.000 1.076 191 I HN 0.973 nan 8.210 nan 0.000 0.432 192 G N -0.498 108.234 108.800 -0.112 0.000 2.880 192 G HA2 0.208 4.095 3.960 -0.122 0.000 0.209 192 G HA3 0.208 4.095 3.960 -0.122 0.000 0.209 192 G C 0.967 175.702 174.900 -0.275 0.000 1.157 192 G CA 0.360 45.365 45.100 -0.158 0.000 0.779 192 G HN 0.589 nan 8.290 nan 0.000 0.539 193 G N -0.883 107.776 108.800 -0.235 0.000 2.509 193 G HA2 0.526 4.413 3.960 -0.122 0.000 0.269 193 G HA3 0.526 4.413 3.960 -0.122 0.000 0.269 193 G C -1.014 173.595 174.900 -0.484 0.000 1.416 193 G CA -0.722 44.236 45.100 -0.237 0.000 1.052 193 G HN 0.157 nan 8.290 nan 0.000 0.542 194 Y N -1.323 118.961 120.300 -0.028 0.000 2.605 194 Y HA 0.499 4.976 4.550 -0.122 0.000 0.343 194 Y C 0.699 176.570 175.900 -0.048 0.000 1.036 194 Y CA -0.796 57.283 58.100 -0.034 0.000 1.065 194 Y CB 2.042 40.481 38.460 -0.034 0.000 1.288 194 Y HN 0.673 nan 8.280 nan 0.000 0.481 195 S N 0.160 115.921 115.700 0.103 0.000 2.669 195 S HA 0.550 4.947 4.470 -0.122 0.000 0.270 195 S C 1.106 175.707 174.600 0.001 0.000 1.225 195 S CA -0.225 57.978 58.200 0.005 0.000 0.991 195 S CB 1.412 64.585 63.200 -0.046 0.000 0.987 195 S HN 0.922 nan 8.310 nan 0.000 0.552 196 A N 1.529 124.320 122.820 -0.048 0.000 1.940 196 A HA 0.078 4.325 4.320 -0.122 0.000 0.219 196 A C 2.180 179.800 177.584 0.060 0.000 1.176 196 A CA 1.903 53.944 52.037 0.005 0.000 0.631 196 A CB -1.870 17.131 19.000 0.001 0.000 0.814 196 A HN 1.168 nan 8.150 nan 0.000 0.446 197 G N -0.572 108.257 108.800 0.047 0.000 2.418 197 G HA2 -0.220 3.667 3.960 -0.122 0.000 0.217 197 G HA3 -0.220 3.667 3.960 -0.122 0.000 0.217 197 G C 1.440 176.319 174.900 -0.034 0.000 1.158 197 G CA 1.055 46.178 45.100 0.039 0.000 0.771 197 G HN 0.665 nan 8.290 nan 0.000 0.545 198 E N 0.012 120.199 120.200 -0.022 0.000 2.072 198 E HA -0.031 4.246 4.350 -0.122 0.000 0.191 198 E C 2.765 179.326 176.600 -0.066 0.000 0.985 198 E CA 0.450 56.846 56.400 -0.007 0.000 0.801 198 E CB -0.060 29.701 29.700 0.102 0.000 0.750 198 E HN 0.321 nan 8.360 nan 0.000 0.452 199 R N 0.540 121.001 120.500 -0.066 0.000 2.081 199 R HA -0.082 4.185 4.340 -0.122 0.000 0.235 199 R C 2.505 178.728 176.300 -0.128 0.000 1.131 199 R CA 1.054 57.089 56.100 -0.108 0.000 0.960 199 R CB -0.356 29.904 30.300 -0.065 0.000 0.856 199 R HN 0.213 nan 8.270 nan 0.000 0.436 200 I N 0.987 121.450 120.570 -0.179 0.000 2.179 200 I HA -0.259 3.838 4.170 -0.122 0.000 0.242 200 I C 2.161 178.126 176.117 -0.253 0.000 1.088 200 I CA 1.430 62.514 61.300 -0.360 0.000 1.357 200 I CB 0.003 37.502 38.000 -0.836 0.000 1.051 200 I HN 0.066 nan 8.210 nan 0.000 0.409 201 V N -1.849 117.983 119.914 -0.137 0.000 2.515 201 V HA -0.248 3.799 4.120 -0.122 0.000 0.250 201 V C 2.084 178.149 176.094 -0.050 0.000 1.058 201 V CA 2.212 64.496 62.300 -0.027 0.000 1.064 201 V CB -1.096 30.735 31.823 0.013 0.000 0.675 201 V HN 0.481 nan 8.190 nan 0.000 0.461 202 D N 0.353 120.701 120.400 -0.087 0.000 2.178 202 D HA -0.102 4.465 4.640 -0.122 0.000 0.201 202 D C 1.851 178.101 176.300 -0.084 0.000 0.980 202 D CA 1.721 55.660 54.000 -0.101 0.000 0.842 202 D CB -0.219 40.478 40.800 -0.172 0.000 0.948 202 D HN 0.563 nan 8.370 nan 0.000 0.472 203 I N -0.205 120.316 120.570 -0.082 0.000 2.480 203 I HA -0.077 4.020 4.170 -0.122 0.000 0.251 203 I C 1.976 178.078 176.117 -0.025 0.000 1.124 203 I CA 0.548 61.818 61.300 -0.051 0.000 1.444 203 I CB 0.114 38.101 38.000 -0.022 0.000 1.098 203 I HN 0.091 nan 8.210 nan 0.000 0.428 204 I N 0.538 121.089 120.570 -0.031 0.000 2.852 204 I HA 0.022 4.119 4.170 -0.122 0.000 0.264 204 I C 1.433 177.564 176.117 0.022 0.000 1.179 204 I CA -0.188 61.119 61.300 0.011 0.000 1.480 204 I CB -0.109 37.911 38.000 0.035 0.000 1.111 204 I HN 0.041 nan 8.210 nan 0.000 0.441 205 A N 1.104 123.927 122.820 0.005 0.000 2.567 205 A HA 0.055 4.302 4.320 -0.122 0.000 0.240 205 A C 1.352 178.935 177.584 -0.002 0.000 1.053 205 A CA 0.895 52.932 52.037 0.001 0.000 0.755 205 A CB -0.068 18.925 19.000 -0.012 0.000 0.978 205 A HN 0.478 nan 8.150 nan 0.000 0.507 206 T N -1.235 113.319 114.554 -0.001 0.000 3.015 206 T HA 0.244 4.521 4.350 -0.122 0.000 0.250 206 T C -0.190 174.506 174.700 -0.006 0.000 1.057 206 T CA 0.928 63.027 62.100 -0.002 0.000 1.066 206 T CB -0.088 68.781 68.868 0.001 0.000 0.959 206 T HN 0.574 nan 8.240 nan 0.000 0.488 207 D N 0.744 121.140 120.400 -0.008 0.000 2.381 207 D HA 0.477 5.044 4.640 -0.122 0.000 0.245 207 D C -0.612 175.682 176.300 -0.011 0.000 1.297 207 D CA -0.375 53.619 54.000 -0.009 0.000 0.931 207 D CB 0.976 41.771 40.800 -0.009 0.000 1.334 207 D HN 0.331 nan 8.370 nan 0.000 0.535 208 I N 0.000 120.563 120.570 -0.012 0.000 2.984 208 I HA 0.000 4.097 4.170 -0.122 0.000 0.288 208 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 208 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494