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 1exq_1_A DATA FIRST_RESID 56 DATA SEQUENCE SSPGIWQLDC THLEGKVILV AVHVASGYIE AEVIPAETGQ ETAYFLLKLA DATA SEQUENCE GRWPVKTIHT DNGSNFTGAT VRAACDWAGI KQEDGIPYXX XXXXXVESMN DATA SEQUENCE KELKKIIGQV RDQAEHLKTA VQMAVFIHNK KRKGGIGGYS AGERIVDIIA DATA SEQUENCE TDIQ 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 0.000 174.603 174.600 0.005 0.000 1.055 56 S CA 0.000 58.208 58.200 0.014 0.000 1.107 56 S CB 0.000 63.204 63.200 0.006 0.000 0.593 57 S N 1.467 117.157 115.700 -0.017 0.000 2.400 57 S HA -0.069 4.399 4.470 -0.003 0.000 0.234 57 S C -0.766 173.799 174.600 -0.059 0.000 1.049 57 S CA 2.903 61.067 58.200 -0.060 0.000 1.039 57 S CB -1.210 61.951 63.200 -0.064 0.000 0.856 57 S HN 0.469 nan 8.310 nan 0.000 0.465 58 P HA 0.008 nan 4.420 nan 0.000 0.218 58 P C 1.039 178.467 177.300 0.213 0.000 1.148 58 P CA 1.459 64.630 63.100 0.117 0.000 0.822 58 P CB -0.352 31.396 31.700 0.079 0.000 0.784 59 G N -1.616 107.274 108.800 0.150 0.000 3.605 59 G HA2 0.265 4.223 3.960 -0.003 0.000 0.277 59 G HA3 0.265 4.223 3.960 -0.003 0.000 0.277 59 G C 0.085 175.135 174.900 0.249 0.000 1.093 59 G CA -0.157 45.096 45.100 0.256 0.000 0.821 59 G HN 0.182 nan 8.290 nan 0.000 0.532 60 I N 0.730 121.316 120.570 0.026 0.000 2.315 60 I HA 0.439 4.607 4.170 -0.003 0.000 0.291 60 I C -0.823 175.195 176.117 -0.165 0.000 1.006 60 I CA -0.744 60.523 61.300 -0.055 0.000 1.265 60 I CB 1.118 39.044 38.000 -0.123 0.000 1.387 60 I HN 0.028 nan 8.210 nan 0.000 0.475 61 W N 4.502 125.736 121.300 -0.110 0.000 2.936 61 W HA 0.515 5.173 4.660 -0.004 0.000 0.338 61 W C -0.312 176.191 176.519 -0.026 0.000 1.121 61 W CA -0.562 56.765 57.345 -0.030 0.000 1.209 61 W CB 1.405 30.896 29.460 0.052 0.000 1.420 61 W HN 0.316 nan 8.180 nan 0.000 0.516 62 Q N 2.158 122.121 119.800 0.272 0.000 2.312 62 Q HA 0.704 5.042 4.340 -0.003 0.000 0.263 62 Q C -1.804 174.338 176.000 0.238 0.000 0.995 62 Q CA -0.856 55.075 55.803 0.213 0.000 0.853 62 Q CB 1.728 30.557 28.738 0.151 0.000 1.300 62 Q HN 0.552 nan 8.270 nan 0.000 0.448 63 L N 3.957 125.295 121.223 0.192 0.000 2.349 63 L HA 0.617 4.955 4.340 -0.003 0.000 0.278 63 L C -1.666 175.286 176.870 0.137 0.000 0.996 63 L CA 0.037 54.995 54.840 0.197 0.000 0.825 63 L CB 1.734 43.942 42.059 0.249 0.000 1.243 63 L HN 0.730 nan 8.230 nan 0.000 0.412 64 D N 2.861 123.316 120.400 0.091 0.000 2.552 64 D HA 0.542 5.180 4.640 -0.003 0.000 0.239 64 D C -1.141 175.156 176.300 -0.004 0.000 1.139 64 D CA -0.168 53.867 54.000 0.059 0.000 0.914 64 D CB 2.195 43.021 40.800 0.043 0.000 1.461 64 D HN 0.709 nan 8.370 nan 0.000 0.462 65 C N -0.720 118.574 119.300 -0.010 0.000 2.454 65 C HA 0.925 5.383 4.460 -0.003 0.000 0.336 65 C C 0.130 175.047 174.990 -0.123 0.000 1.189 65 C CA -0.339 58.614 59.018 -0.108 0.000 1.877 65 C CB 1.101 28.788 27.740 -0.088 0.000 2.348 65 C HN 0.480 nan 8.230 nan 0.000 0.508 66 T N 1.099 115.500 114.554 -0.256 0.000 2.909 66 T HA 0.562 4.911 4.350 -0.003 0.000 0.299 66 T C -1.225 173.231 174.700 -0.406 0.000 1.073 66 T CA -0.209 61.777 62.100 -0.190 0.000 0.999 66 T CB 1.063 69.868 68.868 -0.105 0.000 1.098 66 T HN 0.820 nan 8.240 nan 0.000 0.477 67 H N 2.053 121.117 119.070 -0.010 0.000 2.589 67 H HA 0.636 5.190 4.556 -0.003 0.000 0.351 67 H C -0.982 174.344 175.328 -0.003 0.000 1.074 67 H CA -0.539 55.504 56.048 -0.008 0.000 1.203 67 H CB 1.863 31.621 29.762 -0.007 0.000 1.558 67 H HN 0.310 nan 8.280 nan 0.000 0.522 68 L N 1.830 123.106 121.223 0.088 0.000 2.493 68 L HA 0.128 4.467 4.340 -0.003 0.000 0.265 68 L C 0.009 176.911 176.870 0.053 0.000 0.954 68 L CA -0.520 54.355 54.840 0.057 0.000 0.844 68 L CB 2.370 44.447 42.059 0.029 0.000 1.302 68 L HN 0.770 nan 8.230 nan 0.000 0.405 69 E N 1.992 122.220 120.200 0.046 0.000 2.440 69 E HA -0.274 4.074 4.350 -0.003 0.000 0.246 69 E C 0.971 177.596 176.600 0.042 0.000 1.165 69 E CA 0.635 57.058 56.400 0.038 0.000 0.726 69 E CB -1.208 28.512 29.700 0.034 0.000 1.271 69 E HN 1.145 nan 8.360 nan 0.000 0.397 70 G N -0.535 108.296 108.800 0.052 0.000 2.155 70 G HA2 -0.359 3.599 3.960 -0.003 0.000 0.257 70 G HA3 -0.359 3.599 3.960 -0.003 0.000 0.257 70 G C 0.179 175.121 174.900 0.069 0.000 0.983 70 G CA 0.927 46.058 45.100 0.051 0.000 0.676 70 G HN 0.163 nan 8.290 nan 0.000 0.528 71 K N -0.229 120.217 120.400 0.076 0.000 2.166 71 K HA 0.735 5.053 4.320 -0.003 0.000 0.245 71 K C -0.035 176.597 176.600 0.053 0.000 0.967 71 K CA -0.841 55.478 56.287 0.053 0.000 0.863 71 K CB 2.387 34.901 32.500 0.023 0.000 1.107 71 K HN 0.143 nan 8.250 nan 0.000 0.436 72 V N 2.941 122.844 119.914 -0.017 0.000 2.417 72 V HA 0.459 4.577 4.120 -0.003 0.000 0.291 72 V C 0.065 176.043 176.094 -0.193 0.000 1.024 72 V CA -0.786 61.408 62.300 -0.177 0.000 0.861 72 V CB 1.175 32.943 31.823 -0.093 0.000 0.985 72 V HN 0.552 nan 8.190 nan 0.000 0.436 73 I N 5.531 125.937 120.570 -0.273 0.000 2.406 73 I HA 0.442 4.610 4.170 -0.003 0.000 0.290 73 I C -0.563 175.390 176.117 -0.274 0.000 0.999 73 I CA -0.456 60.719 61.300 -0.208 0.000 1.124 73 I CB 1.833 39.749 38.000 -0.140 0.000 1.289 73 I HN 0.345 nan 8.210 nan 0.000 0.441 74 L N 6.776 127.774 121.223 -0.375 0.000 2.289 74 L HA 0.566 4.905 4.340 -0.003 0.000 0.285 74 L C -0.679 175.944 176.870 -0.412 0.000 1.049 74 L CA -0.852 53.664 54.840 -0.541 0.000 0.804 74 L CB 1.762 43.151 42.059 -1.116 0.000 1.195 74 L HN 0.277 nan 8.230 nan 0.000 0.428 75 V N 2.560 122.365 119.914 -0.183 0.000 2.444 75 V HA 0.600 4.718 4.120 -0.003 0.000 0.294 75 V C 0.060 176.242 176.094 0.147 0.000 1.022 75 V CA -0.581 61.724 62.300 0.007 0.000 0.850 75 V CB 1.619 33.435 31.823 -0.012 0.000 0.992 75 V HN 0.840 nan 8.190 nan 0.000 0.426 76 A N 4.950 127.966 122.820 0.327 0.000 2.287 76 A HA 0.836 5.154 4.320 -0.003 0.000 0.317 76 A C -0.721 177.151 177.584 0.479 0.000 1.220 76 A CA -0.498 51.811 52.037 0.454 0.000 0.835 76 A CB 1.243 20.552 19.000 0.515 0.000 1.180 76 A HN 0.660 nan 8.150 nan 0.000 0.500 77 V N 3.857 124.003 119.914 0.388 0.000 2.417 77 V HA 0.230 4.348 4.120 -0.003 0.000 0.291 77 V C 0.228 176.326 176.094 0.008 0.000 1.024 77 V CA -0.588 61.825 62.300 0.190 0.000 0.861 77 V CB 1.473 33.331 31.823 0.059 0.000 0.985 77 V HN 0.935 nan 8.190 nan 0.000 0.436 78 H N 4.713 123.474 119.070 -0.516 0.000 3.004 78 H HA 0.177 4.731 4.556 -0.003 0.000 0.267 78 H C 0.875 175.896 175.328 -0.511 0.000 1.165 78 H CA -0.237 55.126 56.048 -1.142 0.000 1.450 78 H CB 1.379 30.242 29.762 -1.498 0.000 1.488 78 H HN 0.538 nan 8.280 nan 0.000 0.478 79 V N 5.343 124.885 119.914 -0.621 0.000 2.233 79 V HA -0.399 3.719 4.120 -0.003 0.000 0.252 79 V C 2.697 178.577 176.094 -0.357 0.000 1.063 79 V CA 2.462 64.539 62.300 -0.372 0.000 1.032 79 V CB -1.181 30.488 31.823 -0.257 0.000 0.645 79 V HN 0.859 nan 8.190 nan 0.000 0.446 80 A N -0.038 122.458 122.820 -0.539 0.000 2.070 80 A HA -0.161 4.157 4.320 -0.003 0.000 0.220 80 A C 2.378 179.879 177.584 -0.140 0.000 1.159 80 A CA 2.368 54.227 52.037 -0.297 0.000 0.656 80 A CB -0.435 18.401 19.000 -0.274 0.000 0.800 80 A HN 0.768 nan 8.150 nan 0.000 0.453 81 S N -3.641 112.023 115.700 -0.060 0.000 2.539 81 S HA 0.425 4.893 4.470 -0.003 0.000 0.226 81 S C 1.472 176.088 174.600 0.027 0.000 1.054 81 S CA 1.130 59.342 58.200 0.020 0.000 0.910 81 S CB 0.131 63.364 63.200 0.055 0.000 0.818 81 S HN 1.851 nan 8.310 nan 0.000 0.490 82 G N 0.562 109.375 108.800 0.021 0.000 2.176 82 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.253 82 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.253 82 G C -0.097 174.930 174.900 0.212 0.000 0.979 82 G CA 0.162 45.316 45.100 0.089 0.000 0.641 82 G HN 0.754 nan 8.290 nan 0.000 0.530 83 Y N 1.010 121.305 120.300 -0.008 0.000 2.497 83 Y HA 0.568 5.117 4.550 -0.002 0.000 0.334 83 Y C 0.582 176.504 175.900 0.036 0.000 1.199 83 Y CA 0.075 58.172 58.100 -0.004 0.000 1.425 83 Y CB 0.327 38.643 38.460 -0.239 0.000 1.291 83 Y HN 0.216 nan 8.280 nan 0.000 0.562 84 I N 5.394 125.702 120.570 -0.437 0.000 2.689 84 I HA 0.332 4.500 4.170 -0.003 0.000 0.299 84 I C -0.994 174.973 176.117 -0.251 0.000 1.059 84 I CA -0.965 60.202 61.300 -0.222 0.000 1.055 84 I CB 2.083 39.939 38.000 -0.240 0.000 1.243 84 I HN 0.536 nan 8.210 nan 0.000 0.425 85 E N 4.438 124.705 120.200 0.113 0.000 2.241 85 E HA 0.701 5.049 4.350 -0.003 0.000 0.263 85 E C -1.370 175.407 176.600 0.295 0.000 0.882 85 E CA -0.629 55.884 56.400 0.188 0.000 0.769 85 E CB 2.618 32.463 29.700 0.242 0.000 1.185 85 E HN 0.670 nan 8.360 nan 0.000 0.415 86 A N 3.175 126.139 122.820 0.240 0.000 2.515 86 A HA 0.727 5.045 4.320 -0.003 0.000 0.298 86 A C -0.875 176.845 177.584 0.225 0.000 1.059 86 A CA -0.571 51.598 52.037 0.219 0.000 0.698 86 A CB 1.979 21.023 19.000 0.074 0.000 1.289 86 A HN 0.577 nan 8.150 nan 0.000 0.404 87 E N 0.498 120.804 120.200 0.176 0.000 2.372 87 E HA 0.469 4.817 4.350 -0.003 0.000 0.279 87 E C -1.524 175.097 176.600 0.034 0.000 0.946 87 E CA -0.646 55.852 56.400 0.163 0.000 0.769 87 E CB 2.464 32.373 29.700 0.348 0.000 1.230 87 E HN 0.480 nan 8.360 nan 0.000 0.442 88 V N 4.230 124.168 119.914 0.041 0.000 2.614 88 V HA 0.289 4.407 4.120 -0.003 0.000 0.291 88 V C 0.317 176.421 176.094 0.017 0.000 1.049 88 V CA 0.041 62.341 62.300 -0.000 0.000 1.038 88 V CB 0.424 32.253 31.823 0.011 0.000 0.980 88 V HN 0.450 nan 8.190 nan 0.000 0.481 89 I N 3.514 124.072 120.570 -0.020 0.000 2.646 89 I HA 0.563 4.731 4.170 -0.003 0.000 0.299 89 I C -1.506 174.600 176.117 -0.018 0.000 1.036 89 I CA -2.280 59.020 61.300 0.001 0.000 1.074 89 I CB 2.138 40.132 38.000 -0.010 0.000 1.258 89 I HN 0.364 nan 8.210 nan 0.000 0.430 90 P HA -0.047 nan 4.420 nan 0.000 0.218 90 P C 0.338 177.625 177.300 -0.021 0.000 1.148 90 P CA 1.289 64.371 63.100 -0.029 0.000 0.822 90 P CB 0.258 31.930 31.700 -0.048 0.000 0.784 91 A N -0.852 121.953 122.820 -0.024 0.000 2.608 91 A HA 0.350 4.668 4.320 -0.003 0.000 0.292 91 A C -0.916 176.652 177.584 -0.027 0.000 1.066 91 A CA -0.621 51.406 52.037 -0.016 0.000 0.676 91 A CB 0.648 19.636 19.000 -0.020 0.000 1.277 91 A HN -0.068 nan 8.150 nan 0.000 0.413 92 E N 1.461 121.652 120.200 -0.014 0.000 2.110 92 E HA 0.331 4.679 4.350 -0.003 0.000 0.300 92 E C 0.210 176.769 176.600 -0.067 0.000 1.278 92 E CA 0.246 56.623 56.400 -0.039 0.000 1.365 92 E CB -0.167 29.541 29.700 0.013 0.000 1.283 92 E HN 0.709 nan 8.360 nan 0.000 0.490 93 T N -2.307 112.200 114.554 -0.078 0.000 2.949 93 T HA 0.459 4.807 4.350 -0.003 0.000 0.287 93 T C 1.311 175.938 174.700 -0.122 0.000 1.034 93 T CA -0.426 61.623 62.100 -0.086 0.000 1.018 93 T CB 1.677 70.511 68.868 -0.056 0.000 1.135 93 T HN 0.118 nan 8.240 nan 0.000 0.532 94 G N -0.506 108.223 108.800 -0.119 0.000 2.418 94 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.217 94 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.217 94 G C 1.294 176.153 174.900 -0.068 0.000 1.158 94 G CA 1.013 46.037 45.100 -0.127 0.000 0.771 94 G HN 0.835 nan 8.290 nan 0.000 0.545 95 Q N -0.298 119.475 119.800 -0.044 0.000 2.061 95 Q HA -0.134 4.204 4.340 -0.003 0.000 0.204 95 Q C 2.413 178.423 176.000 0.017 0.000 0.984 95 Q CA 1.435 57.227 55.803 -0.019 0.000 0.846 95 Q CB -0.028 28.691 28.738 -0.033 0.000 0.902 95 Q HN 0.376 nan 8.270 nan 0.000 0.421 96 E N -0.527 119.676 120.200 0.004 0.000 2.152 96 E HA -0.083 4.265 4.350 -0.003 0.000 0.192 96 E C 1.983 178.661 176.600 0.130 0.000 0.983 96 E CA 1.256 57.694 56.400 0.063 0.000 0.818 96 E CB -0.120 29.586 29.700 0.009 0.000 0.758 96 E HN 0.368 nan 8.360 nan 0.000 0.467 97 T N 1.230 115.797 114.554 0.023 0.000 2.821 97 T HA -0.048 4.300 4.350 -0.003 0.000 0.267 97 T C 1.968 176.737 174.700 0.114 0.000 1.046 97 T CA 1.261 63.370 62.100 0.016 0.000 1.139 97 T CB -0.116 68.624 68.868 -0.214 0.000 0.871 97 T HN 0.243 nan 8.240 nan 0.000 0.454 98 A N 0.771 123.635 122.820 0.073 0.000 1.902 98 A HA -0.104 4.214 4.320 -0.003 0.000 0.217 98 A C 2.084 179.728 177.584 0.101 0.000 1.181 98 A CA 1.596 53.681 52.037 0.079 0.000 0.623 98 A CB -1.036 17.988 19.000 0.041 0.000 0.818 98 A HN 0.595 nan 8.150 nan 0.000 0.443 99 Y N -0.712 119.598 120.300 0.017 0.000 2.128 99 Y HA -0.245 4.303 4.550 -0.003 0.000 0.284 99 Y C 2.005 177.934 175.900 0.048 0.000 1.154 99 Y CA 2.051 60.156 58.100 0.009 0.000 1.149 99 Y CB -0.697 37.770 38.460 0.011 0.000 0.976 99 Y HN 0.321 nan 8.280 nan 0.000 0.505 100 F N 0.256 120.150 119.950 -0.092 0.000 2.126 100 F HA -0.242 4.284 4.527 -0.002 0.000 0.299 100 F C 1.980 177.678 175.800 -0.169 0.000 1.096 100 F CA 1.825 59.723 58.000 -0.171 0.000 1.255 100 F CB -0.530 38.464 39.000 -0.011 0.000 0.997 100 F HN 0.099 nan 8.300 nan 0.000 0.479 101 L N -0.435 120.799 121.223 0.018 0.000 2.093 101 L HA -0.220 4.118 4.340 -0.003 0.000 0.208 101 L C 2.425 179.199 176.870 -0.159 0.000 1.085 101 L CA 1.017 55.824 54.840 -0.055 0.000 0.755 101 L CB -0.620 41.496 42.059 0.096 0.000 0.904 101 L HN 0.223 nan 8.230 nan 0.000 0.435 102 L N -0.268 120.868 121.223 -0.146 0.000 2.093 102 L HA -0.232 4.106 4.340 -0.003 0.000 0.208 102 L C 2.674 179.408 176.870 -0.227 0.000 1.085 102 L CA 1.236 55.999 54.840 -0.127 0.000 0.755 102 L CB -0.424 41.549 42.059 -0.143 0.000 0.904 102 L HN 0.244 nan 8.230 nan 0.000 0.435 103 K N 0.369 120.522 120.400 -0.411 0.000 2.026 103 K HA -0.235 4.083 4.320 -0.003 0.000 0.208 103 K C 2.186 178.558 176.600 -0.381 0.000 1.048 103 K CA 1.419 57.442 56.287 -0.440 0.000 0.929 103 K CB -0.115 32.011 32.500 -0.624 0.000 0.713 103 K HN 0.070 nan 8.250 nan 0.000 0.439 104 L N 1.161 122.087 121.223 -0.495 0.000 2.017 104 L HA -0.104 4.235 4.340 -0.003 0.000 0.208 104 L C 2.247 178.936 176.870 -0.302 0.000 1.073 104 L CA 2.171 56.739 54.840 -0.453 0.000 0.745 104 L CB -0.776 40.908 42.059 -0.626 0.000 0.894 104 L HN 0.252 nan 8.230 nan 0.000 0.432 105 A N -0.771 121.905 122.820 -0.241 0.000 2.019 105 A HA -0.074 4.245 4.320 -0.003 0.000 0.219 105 A C 2.208 179.740 177.584 -0.086 0.000 1.164 105 A CA 1.451 53.410 52.037 -0.130 0.000 0.644 105 A CB -1.401 17.571 19.000 -0.046 0.000 0.805 105 A HN 0.553 nan 8.150 nan 0.000 0.449 106 G N -1.397 107.341 108.800 -0.104 0.000 2.712 106 G HA2 0.028 3.986 3.960 -0.003 0.000 0.212 106 G HA3 0.028 3.986 3.960 -0.003 0.000 0.212 106 G C 1.600 176.401 174.900 -0.164 0.000 1.142 106 G CA 0.451 45.496 45.100 -0.092 0.000 0.789 106 G HN 0.558 nan 8.290 nan 0.000 0.535 107 R N -1.980 118.383 120.500 -0.228 0.000 2.225 107 R HA 0.238 4.576 4.340 -0.003 0.000 0.194 107 R C -0.262 175.621 176.300 -0.696 0.000 0.957 107 R CA -0.002 55.839 56.100 -0.431 0.000 1.042 107 R CB 0.428 30.495 30.300 -0.389 0.000 1.004 107 R HN 0.370 nan 8.270 nan 0.000 0.509 108 W N 0.523 121.774 121.300 -0.083 0.000 3.083 108 W HA 0.339 4.999 4.660 -0.002 0.000 0.333 108 W C -2.331 174.191 176.519 0.005 0.000 1.217 108 W CA -2.303 55.042 57.345 -0.000 0.000 1.170 108 W CB 1.091 30.648 29.460 0.161 0.000 1.437 108 W HN -0.292 nan 8.180 nan 0.000 0.557 109 P HA 0.087 nan 4.420 nan 0.000 0.252 109 P C -0.474 176.988 177.300 0.271 0.000 1.727 109 P CA 0.267 63.496 63.100 0.214 0.000 1.134 109 P CB 0.004 31.811 31.700 0.180 0.000 1.876 110 V N 4.675 124.688 119.914 0.165 0.000 2.427 110 V HA 0.105 4.223 4.120 -0.003 0.000 0.268 110 V C 1.427 177.586 176.094 0.108 0.000 1.046 110 V CA 0.423 62.802 62.300 0.132 0.000 0.970 110 V CB 0.873 32.628 31.823 -0.114 0.000 1.001 110 V HN 0.364 nan 8.190 nan 0.000 0.476 111 K N 2.131 122.618 120.400 0.146 0.000 2.367 111 K HA 0.252 4.570 4.320 -0.003 0.000 0.198 111 K C 0.252 176.882 176.600 0.050 0.000 1.132 111 K CA 0.342 56.676 56.287 0.079 0.000 0.941 111 K CB 0.766 33.311 32.500 0.076 0.000 1.052 111 K HN 0.662 nan 8.250 nan 0.000 0.507 112 T N 1.676 116.261 114.554 0.052 0.000 2.933 112 T HA 0.531 4.879 4.350 -0.003 0.000 0.305 112 T C -1.054 173.595 174.700 -0.086 0.000 1.092 112 T CA -0.793 61.284 62.100 -0.039 0.000 1.008 112 T CB 1.877 70.686 68.868 -0.100 0.000 1.102 112 T HN 0.183 nan 8.240 nan 0.000 0.469 113 I N -0.298 120.188 120.570 -0.141 0.000 2.689 113 I HA 0.688 4.856 4.170 -0.003 0.000 0.299 113 I C -1.250 174.741 176.117 -0.209 0.000 1.059 113 I CA -1.074 60.151 61.300 -0.125 0.000 1.055 113 I CB 2.082 40.092 38.000 0.017 0.000 1.243 113 I HN 0.652 nan 8.210 nan 0.000 0.425 114 H N 3.337 122.427 119.070 0.033 0.000 2.587 114 H HA 0.562 5.117 4.556 -0.003 0.000 0.325 114 H C -0.148 175.145 175.328 -0.057 0.000 1.012 114 H CA -0.568 55.465 56.048 -0.025 0.000 1.213 114 H CB 1.860 31.617 29.762 -0.008 0.000 1.431 114 H HN 0.865 nan 8.280 nan 0.000 0.492 115 T N -1.523 112.994 114.554 -0.061 0.000 2.762 115 T HA 0.117 4.465 4.350 -0.003 0.000 0.272 115 T C 0.668 175.272 174.700 -0.160 0.000 0.982 115 T CA -0.735 61.244 62.100 -0.201 0.000 1.013 115 T CB 1.197 69.607 68.868 -0.763 0.000 1.309 115 T HN 0.565 nan 8.240 nan 0.000 0.572 116 D N -0.707 119.618 120.400 -0.125 0.000 2.339 116 D HA 0.103 4.741 4.640 -0.003 0.000 0.217 116 D C 0.376 176.654 176.300 -0.036 0.000 1.050 116 D CA -0.338 53.648 54.000 -0.024 0.000 0.856 116 D CB -0.633 40.209 40.800 0.070 0.000 0.922 116 D HN 0.575 nan 8.370 nan 0.000 0.518 117 N N -0.059 118.517 118.700 -0.206 0.000 2.714 117 N HA -0.124 4.614 4.740 -0.003 0.000 0.250 117 N C 0.739 176.351 175.510 0.169 0.000 1.117 117 N CA 1.050 54.039 53.050 -0.102 0.000 0.719 117 N CB -1.493 36.955 38.487 -0.064 0.000 1.081 117 N HN 0.521 nan 8.380 nan 0.000 0.557 118 G N 0.358 109.368 108.800 0.350 0.000 2.525 118 G HA2 0.270 4.228 3.960 -0.003 0.000 0.276 118 G HA3 0.270 4.228 3.960 -0.003 0.000 0.276 118 G C 1.148 176.207 174.900 0.266 0.000 1.388 118 G CA 0.461 45.727 45.100 0.277 0.000 1.050 118 G HN 0.287 nan 8.290 nan 0.000 0.520 119 S N 0.327 116.105 115.700 0.129 0.000 2.387 119 S HA -0.229 4.240 4.470 -0.003 0.000 0.230 119 S C 1.733 176.332 174.600 -0.003 0.000 1.035 119 S CA 1.680 59.918 58.200 0.063 0.000 1.014 119 S CB -0.536 62.681 63.200 0.028 0.000 0.836 119 S HN 0.730 nan 8.310 nan 0.000 0.466 120 N N 0.719 119.347 118.700 -0.121 0.000 2.551 120 N HA 0.007 4.745 4.740 -0.003 0.000 0.199 120 N C 0.099 175.267 175.510 -0.569 0.000 1.277 120 N CA 0.364 53.211 53.050 -0.339 0.000 0.870 120 N CB -0.631 37.594 38.487 -0.436 0.000 1.028 120 N HN 0.559 nan 8.380 nan 0.000 0.452 121 F N -0.474 119.496 119.950 0.034 0.000 2.817 121 F HA 0.182 4.707 4.527 -0.004 0.000 0.333 121 F C 2.067 177.887 175.800 0.034 0.000 1.085 121 F CA -0.002 58.021 58.000 0.038 0.000 1.170 121 F CB 0.208 39.234 39.000 0.043 0.000 1.066 121 F HN 0.070 nan 8.300 nan 0.000 0.564 122 T N -2.337 112.310 114.554 0.155 0.000 3.035 122 T HA 0.229 4.577 4.350 -0.003 0.000 0.259 122 T C 1.402 176.143 174.700 0.069 0.000 1.078 122 T CA 0.550 62.714 62.100 0.105 0.000 1.132 122 T CB -0.521 68.393 68.868 0.077 0.000 0.900 122 T HN 0.102 nan 8.240 nan 0.000 0.480 123 G N 0.212 109.038 108.800 0.044 0.000 2.527 123 G HA2 0.492 4.450 3.960 -0.003 0.000 0.248 123 G HA3 0.492 4.450 3.960 -0.003 0.000 0.248 123 G C 1.012 175.936 174.900 0.040 0.000 1.231 123 G CA -0.285 44.830 45.100 0.026 0.000 0.838 123 G HN 0.425 nan 8.290 nan 0.000 0.570 124 A N 1.166 124.006 122.820 0.033 0.000 2.239 124 A HA 0.077 4.395 4.320 -0.003 0.000 0.209 124 A C 2.275 179.881 177.584 0.037 0.000 1.171 124 A CA 1.788 53.849 52.037 0.040 0.000 0.768 124 A CB -0.445 18.574 19.000 0.032 0.000 0.790 124 A HN 0.604 nan 8.150 nan 0.000 0.478 125 T N -0.426 114.142 114.554 0.023 0.000 2.668 125 T HA -0.122 4.226 4.350 -0.003 0.000 0.262 125 T C 1.875 176.595 174.700 0.033 0.000 1.045 125 T CA 1.725 63.833 62.100 0.014 0.000 1.152 125 T CB -0.424 68.439 68.868 -0.008 0.000 0.864 125 T HN 0.158 nan 8.240 nan 0.000 0.419 126 V N 1.751 121.691 119.914 0.042 0.000 2.427 126 V HA -0.107 4.011 4.120 -0.003 0.000 0.248 126 V C 2.766 178.937 176.094 0.128 0.000 1.051 126 V CA 1.312 63.666 62.300 0.091 0.000 1.048 126 V CB -0.603 31.292 31.823 0.121 0.000 0.666 126 V HN 0.268 nan 8.190 nan 0.000 0.456 127 R N 0.646 121.216 120.500 0.118 0.000 2.081 127 R HA -0.104 4.234 4.340 -0.003 0.000 0.235 127 R C 2.248 178.609 176.300 0.102 0.000 1.131 127 R CA 1.885 58.053 56.100 0.112 0.000 0.960 127 R CB -0.736 29.620 30.300 0.094 0.000 0.856 127 R HN 0.488 nan 8.270 nan 0.000 0.436 128 A N 0.343 123.216 122.820 0.087 0.000 1.930 128 A HA -0.026 4.292 4.320 -0.003 0.000 0.217 128 A C 2.354 180.015 177.584 0.129 0.000 1.175 128 A CA 1.682 53.775 52.037 0.093 0.000 0.627 128 A CB -0.587 18.448 19.000 0.058 0.000 0.815 128 A HN 0.427 nan 8.150 nan 0.000 0.443 129 A N -0.952 121.930 122.820 0.104 0.000 1.898 129 A HA -0.146 4.172 4.320 -0.003 0.000 0.216 129 A C 2.288 179.991 177.584 0.197 0.000 1.181 129 A CA 1.623 53.734 52.037 0.124 0.000 0.620 129 A CB -1.240 17.802 19.000 0.070 0.000 0.819 129 A HN 0.586 nan 8.150 nan 0.000 0.442 130 C N -0.607 118.786 119.300 0.155 0.000 2.425 130 C HA -0.081 4.378 4.460 -0.003 0.000 0.277 130 C C 2.495 177.565 174.990 0.133 0.000 1.280 130 C CA 1.175 60.275 59.018 0.137 0.000 1.744 130 C CB -1.074 26.737 27.740 0.118 0.000 1.989 130 C HN 0.741 nan 8.230 nan 0.000 0.491 131 D N -0.646 119.839 120.400 0.140 0.000 2.084 131 D HA -0.198 4.440 4.640 -0.003 0.000 0.194 131 D C 1.910 178.295 176.300 0.142 0.000 0.990 131 D CA 1.344 55.416 54.000 0.119 0.000 0.826 131 D CB -0.427 40.443 40.800 0.116 0.000 0.971 131 D HN 0.656 nan 8.370 nan 0.000 0.453 132 W N 1.174 122.481 121.300 0.012 0.000 2.338 132 W HA -0.132 4.526 4.660 -0.003 0.000 0.304 132 W C 2.111 178.629 176.519 -0.002 0.000 1.212 132 W CA 2.612 59.960 57.345 0.005 0.000 1.264 132 W CB -0.331 29.132 29.460 0.005 0.000 1.142 132 W HN 0.067 nan 8.180 nan 0.000 0.512 133 A N -0.302 122.663 122.820 0.242 0.000 2.208 133 A HA 0.357 4.676 4.320 -0.003 0.000 0.209 133 A C 1.636 179.192 177.584 -0.046 0.000 1.161 133 A CA 0.992 53.065 52.037 0.060 0.000 0.782 133 A CB -1.046 18.088 19.000 0.225 0.000 0.816 133 A HN 0.919 nan 8.150 nan 0.000 0.477 134 G N -0.593 108.193 108.800 -0.024 0.000 2.182 134 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.248 134 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.248 134 G C -0.082 174.821 174.900 0.006 0.000 1.042 134 G CA 0.300 45.383 45.100 -0.028 0.000 0.775 134 G HN 0.468 nan 8.290 nan 0.000 0.501 135 I N 0.035 120.625 120.570 0.033 0.000 2.359 135 I HA 0.410 4.578 4.170 -0.003 0.000 0.294 135 I C 0.481 176.621 176.117 0.038 0.000 0.987 135 I CA -0.734 60.588 61.300 0.037 0.000 1.225 135 I CB 1.739 39.768 38.000 0.048 0.000 1.366 135 I HN 0.064 nan 8.210 nan 0.000 0.466 136 K N 6.028 126.443 120.400 0.025 0.000 2.159 136 K HA 0.391 4.709 4.320 -0.003 0.000 0.266 136 K C -0.814 175.793 176.600 0.012 0.000 0.975 136 K CA -0.595 55.706 56.287 0.023 0.000 0.865 136 K CB 1.132 33.644 32.500 0.019 0.000 1.087 136 K HN 0.540 nan 8.250 nan 0.000 0.446 137 Q N 3.006 122.818 119.800 0.021 0.000 2.303 137 Q HA 0.169 4.507 4.340 -0.003 0.000 0.257 137 Q C -0.676 175.342 176.000 0.029 0.000 0.941 137 Q CA -0.271 55.536 55.803 0.007 0.000 0.931 137 Q CB 1.802 30.540 28.738 0.001 0.000 1.215 137 Q HN 0.597 nan 8.270 nan 0.000 0.437 138 E N 1.122 121.366 120.200 0.074 0.000 2.639 138 E HA 0.236 4.584 4.350 -0.003 0.000 0.219 138 E C -0.832 175.856 176.600 0.148 0.000 0.800 138 E CA -1.041 55.439 56.400 0.133 0.000 1.002 138 E CB 0.677 30.501 29.700 0.206 0.000 1.621 138 E HN 0.473 nan 8.360 nan 0.000 0.396 139 D N 0.924 121.380 120.400 0.093 0.000 2.548 139 D HA 0.034 4.672 4.640 -0.003 0.000 0.231 139 D C 0.139 176.412 176.300 -0.046 0.000 1.142 139 D CA 0.661 54.648 54.000 -0.022 0.000 0.866 139 D CB 0.462 41.200 40.800 -0.104 0.000 1.190 139 D HN 0.453 nan 8.370 nan 0.000 0.469 140 G N -0.249 108.517 108.800 -0.057 0.000 2.588 140 G HA2 0.482 4.440 3.960 -0.003 0.000 0.281 140 G HA3 0.482 4.440 3.960 -0.003 0.000 0.281 140 G C 0.250 175.105 174.900 -0.075 0.000 1.236 140 G CA -0.274 44.794 45.100 -0.053 0.000 0.969 140 G HN 0.608 nan 8.290 nan 0.000 0.504 141 I N 0.964 121.511 120.570 -0.038 0.000 2.634 141 I HA 0.447 4.615 4.170 -0.003 0.000 0.284 141 I C -0.469 175.626 176.117 -0.036 0.000 1.124 141 I CA -1.667 59.613 61.300 -0.034 0.000 1.417 141 I CB -0.383 37.617 38.000 0.001 0.000 1.396 141 I HN 0.644 nan 8.210 nan 0.000 0.571 142 P HA 0.624 nan 4.420 nan 0.000 0.271 142 P C -0.544 176.746 177.300 -0.017 0.000 1.244 142 P CA 1.120 64.200 63.100 -0.033 0.000 0.793 142 P CB 0.374 32.052 31.700 -0.037 0.000 0.984 152 E N 1.119 121.322 120.200 0.005 0.000 2.002 152 E HA -0.188 4.160 4.350 -0.003 0.000 0.213 152 E C 1.491 178.094 176.600 0.005 0.000 1.024 152 E CA 2.151 58.553 56.400 0.004 0.000 0.876 152 E CB -0.562 29.138 29.700 0.001 0.000 0.799 152 E HN 0.526 nan 8.360 nan 0.000 0.497 153 S N -1.070 114.633 115.700 0.006 0.000 2.624 153 S HA 0.202 4.670 4.470 -0.003 0.000 0.246 153 S C 0.794 175.400 174.600 0.010 0.000 1.072 153 S CA -0.292 57.914 58.200 0.011 0.000 1.045 153 S CB 0.047 63.257 63.200 0.016 0.000 0.851 153 S HN 0.053 nan 8.310 nan 0.000 0.480 154 M N 1.362 120.958 119.600 -0.005 0.000 2.962 154 M HA 0.433 4.911 4.480 -0.003 0.000 0.242 154 M C 1.442 177.717 176.300 -0.042 0.000 1.396 154 M CA 1.348 56.627 55.300 -0.035 0.000 1.287 154 M CB -0.666 31.905 32.600 -0.049 0.000 1.168 154 M HN 0.346 nan 8.290 nan 0.000 0.557 155 N N 0.404 119.087 118.700 -0.027 0.000 2.137 155 N HA -0.233 4.505 4.740 -0.003 0.000 0.190 155 N C 1.405 176.909 175.510 -0.010 0.000 1.017 155 N CA 1.692 54.728 53.050 -0.023 0.000 0.859 155 N CB -0.174 38.306 38.487 -0.011 0.000 1.002 155 N HN 0.433 nan 8.380 nan 0.000 0.428 156 K N 1.284 121.683 120.400 -0.001 0.000 2.025 156 K HA -0.138 4.180 4.320 -0.003 0.000 0.207 156 K C 1.931 178.538 176.600 0.012 0.000 1.049 156 K CA 1.259 57.551 56.287 0.008 0.000 0.933 156 K CB -0.278 32.229 32.500 0.012 0.000 0.714 156 K HN 0.152 nan 8.250 nan 0.000 0.438 157 E N 0.781 120.989 120.200 0.013 0.000 2.058 157 E HA -0.216 4.132 4.350 -0.003 0.000 0.194 157 E C 2.081 178.697 176.600 0.028 0.000 0.997 157 E CA 1.065 57.483 56.400 0.031 0.000 0.801 157 E CB -0.047 29.684 29.700 0.051 0.000 0.746 157 E HN 0.306 nan 8.360 nan 0.000 0.450 158 L N 1.388 122.607 121.223 -0.008 0.000 2.046 158 L HA -0.150 4.188 4.340 -0.003 0.000 0.208 158 L C 2.064 178.939 176.870 0.009 0.000 1.077 158 L CA 1.816 56.648 54.840 -0.013 0.000 0.747 158 L CB -0.244 41.780 42.059 -0.058 0.000 0.896 158 L HN -0.012 nan 8.230 nan 0.000 0.432 159 K N -0.744 119.660 120.400 0.006 0.000 2.097 159 K HA -0.191 4.127 4.320 -0.003 0.000 0.206 159 K C 2.177 178.790 176.600 0.021 0.000 1.049 159 K CA 0.989 57.284 56.287 0.013 0.000 0.933 159 K CB -0.152 32.355 32.500 0.012 0.000 0.717 159 K HN 0.149 nan 8.250 nan 0.000 0.442 160 K N 1.714 122.128 120.400 0.025 0.000 2.026 160 K HA -0.128 4.190 4.320 -0.003 0.000 0.208 160 K C 1.903 178.524 176.600 0.035 0.000 1.048 160 K CA 1.433 57.738 56.287 0.029 0.000 0.929 160 K CB -0.265 32.254 32.500 0.032 0.000 0.713 160 K HN 0.129 nan 8.250 nan 0.000 0.439 161 I N 0.895 121.492 120.570 0.045 0.000 2.226 161 I HA -0.274 3.895 4.170 -0.003 0.000 0.245 161 I C 2.417 178.562 176.117 0.047 0.000 1.100 161 I CA 0.954 62.287 61.300 0.055 0.000 1.374 161 I CB -0.250 37.797 38.000 0.078 0.000 1.057 161 I HN 0.076 nan 8.210 nan 0.000 0.413 162 I N 0.981 121.575 120.570 0.040 0.000 2.208 162 I HA -0.241 3.927 4.170 -0.003 0.000 0.245 162 I C 2.684 178.818 176.117 0.028 0.000 1.097 162 I CA 1.751 63.071 61.300 0.034 0.000 1.363 162 I CB -0.903 37.113 38.000 0.027 0.000 1.051 162 I HN 0.280 nan 8.210 nan 0.000 0.413 163 G N -0.340 108.475 108.800 0.026 0.000 2.422 163 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.218 163 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.218 163 G C 1.577 176.489 174.900 0.021 0.000 1.146 163 G CA 0.540 45.653 45.100 0.021 0.000 0.769 163 G HN 0.428 nan 8.290 nan 0.000 0.547 164 Q N 0.225 120.040 119.800 0.025 0.000 2.230 164 Q HA -0.024 4.315 4.340 -0.003 0.000 0.202 164 Q C 2.253 178.266 176.000 0.022 0.000 0.963 164 Q CA 1.585 57.403 55.803 0.024 0.000 0.866 164 Q CB 0.025 28.781 28.738 0.030 0.000 0.931 164 Q HN 0.514 nan 8.270 nan 0.000 0.452 165 V N -3.286 116.643 119.914 0.024 0.000 3.477 165 V HA 0.254 4.372 4.120 -0.003 0.000 0.297 165 V C 1.748 177.849 176.094 0.012 0.000 1.433 165 V CA 0.306 62.617 62.300 0.018 0.000 1.052 165 V CB 0.175 32.012 31.823 0.024 0.000 0.895 165 V HN 0.062 nan 8.190 nan 0.000 0.438 166 R N 2.305 122.813 120.500 0.014 0.000 2.103 166 R HA -0.175 4.163 4.340 -0.003 0.000 0.242 166 R C 1.441 177.741 176.300 0.001 0.000 1.142 166 R CA 2.535 58.641 56.100 0.011 0.000 0.960 166 R CB -0.852 29.456 30.300 0.013 0.000 0.858 166 R HN 0.544 nan 8.270 nan 0.000 0.439 167 D N -0.073 120.326 120.400 -0.001 0.000 2.378 167 D HA -0.071 4.567 4.640 -0.003 0.000 0.227 167 D C 1.068 177.359 176.300 -0.014 0.000 1.012 167 D CA 0.699 54.694 54.000 -0.008 0.000 0.905 167 D CB 0.084 40.882 40.800 -0.005 0.000 0.895 167 D HN 0.521 nan 8.370 nan 0.000 0.532 168 Q N -0.354 119.438 119.800 -0.012 0.000 2.408 168 Q HA 0.304 4.642 4.340 -0.003 0.000 0.205 168 Q C 0.370 176.354 176.000 -0.026 0.000 0.919 168 Q CA 0.199 55.992 55.803 -0.018 0.000 0.932 168 Q CB 0.934 29.664 28.738 -0.013 0.000 1.058 168 Q HN 0.085 nan 8.270 nan 0.000 0.517 169 A N 0.496 123.299 122.820 -0.028 0.000 2.374 169 A HA 0.320 4.638 4.320 -0.003 0.000 0.317 169 A C 0.150 177.688 177.584 -0.077 0.000 1.094 169 A CA -0.616 51.397 52.037 -0.039 0.000 0.765 169 A CB 1.397 20.391 19.000 -0.010 0.000 1.268 169 A HN 0.071 nan 8.150 nan 0.000 0.438 170 E N 0.683 120.792 120.200 -0.152 0.000 2.015 170 E HA -0.085 4.263 4.350 -0.003 0.000 0.191 170 E C -0.163 176.238 176.600 -0.333 0.000 0.991 170 E CA 1.017 57.232 56.400 -0.308 0.000 0.802 170 E CB -0.152 29.233 29.700 -0.526 0.000 0.759 170 E HN 0.734 nan 8.360 nan 0.000 0.447 171 H N 0.048 119.121 119.070 0.005 0.000 2.472 171 H HA 0.056 4.610 4.556 -0.003 0.000 0.335 171 H C 1.014 176.348 175.328 0.009 0.000 1.136 171 H CA -0.519 55.534 56.048 0.007 0.000 1.264 171 H CB 1.932 31.699 29.762 0.008 0.000 1.486 171 H HN 0.014 nan 8.280 nan 0.000 0.517 172 L N 3.229 124.532 121.223 0.134 0.000 2.043 172 L HA -0.257 4.081 4.340 -0.003 0.000 0.212 172 L C 2.287 179.201 176.870 0.074 0.000 1.075 172 L CA 1.943 56.829 54.840 0.077 0.000 0.752 172 L CB -0.561 41.534 42.059 0.058 0.000 0.891 172 L HN 0.676 nan 8.230 nan 0.000 0.432 173 K N -2.129 118.323 120.400 0.086 0.000 2.113 173 K HA -0.185 4.133 4.320 -0.003 0.000 0.208 173 K C 1.716 178.360 176.600 0.073 0.000 1.047 173 K CA 2.142 58.472 56.287 0.071 0.000 0.928 173 K CB -1.257 31.278 32.500 0.059 0.000 0.716 173 K HN 0.310 nan 8.250 nan 0.000 0.446 174 T N 0.795 115.400 114.554 0.085 0.000 2.777 174 T HA -0.021 4.327 4.350 -0.003 0.000 0.266 174 T C 2.150 176.878 174.700 0.046 0.000 1.040 174 T CA 1.232 63.370 62.100 0.063 0.000 1.141 174 T CB -0.353 68.550 68.868 0.060 0.000 0.868 174 T HN 0.480 nan 8.240 nan 0.000 0.444 175 A N 1.116 123.963 122.820 0.044 0.000 1.902 175 A HA -0.050 4.268 4.320 -0.003 0.000 0.217 175 A C 2.567 180.179 177.584 0.047 0.000 1.181 175 A CA 1.303 53.362 52.037 0.036 0.000 0.623 175 A CB -1.051 17.968 19.000 0.031 0.000 0.818 175 A HN 0.346 nan 8.150 nan 0.000 0.443 176 V N 0.104 120.048 119.914 0.050 0.000 2.287 176 V HA -0.288 3.830 4.120 -0.003 0.000 0.248 176 V C 2.726 178.863 176.094 0.071 0.000 1.053 176 V CA 2.137 64.469 62.300 0.053 0.000 1.027 176 V CB -0.766 31.086 31.823 0.048 0.000 0.646 176 V HN 0.548 nan 8.190 nan 0.000 0.447 177 Q N -0.930 118.917 119.800 0.077 0.000 2.167 177 Q HA -0.052 4.286 4.340 -0.003 0.000 0.202 177 Q C 2.160 178.230 176.000 0.116 0.000 0.970 177 Q CA 1.492 57.355 55.803 0.099 0.000 0.855 177 Q CB -0.430 28.362 28.738 0.089 0.000 0.911 177 Q HN 0.617 nan 8.270 nan 0.000 0.438 178 M N -0.147 119.498 119.600 0.074 0.000 2.159 178 M HA -0.121 4.357 4.480 -0.003 0.000 0.263 178 M C 2.199 178.588 176.300 0.149 0.000 1.063 178 M CA 1.572 56.910 55.300 0.064 0.000 1.110 178 M CB -0.357 32.250 32.600 0.011 0.000 1.374 178 M HN 0.162 nan 8.290 nan 0.000 0.411 179 A N -0.214 122.677 122.820 0.119 0.000 1.898 179 A HA -0.084 4.234 4.320 -0.003 0.000 0.216 179 A C 2.246 179.925 177.584 0.157 0.000 1.181 179 A CA 1.419 53.532 52.037 0.125 0.000 0.620 179 A CB -0.927 18.121 19.000 0.079 0.000 0.819 179 A HN 0.282 nan 8.150 nan 0.000 0.442 180 V N -1.080 118.919 119.914 0.141 0.000 2.343 180 V HA -0.252 3.866 4.120 -0.003 0.000 0.247 180 V C 2.263 178.464 176.094 0.179 0.000 1.051 180 V CA 2.181 64.555 62.300 0.124 0.000 1.036 180 V CB -0.935 30.943 31.823 0.092 0.000 0.654 180 V HN 0.651 nan 8.190 nan 0.000 0.451 181 F N 0.645 120.634 119.950 0.065 0.000 2.069 181 F HA -0.221 4.304 4.527 -0.003 0.000 0.298 181 F C 2.135 177.974 175.800 0.066 0.000 1.113 181 F CA 1.925 59.966 58.000 0.068 0.000 1.214 181 F CB -0.283 38.754 39.000 0.061 0.000 0.978 181 F HN 0.060 nan 8.300 nan 0.000 0.474 182 I N -0.328 120.464 120.570 0.370 0.000 2.179 182 I HA -0.357 3.812 4.170 -0.003 0.000 0.242 182 I C 2.694 178.853 176.117 0.069 0.000 1.088 182 I CA 1.765 63.197 61.300 0.219 0.000 1.357 182 I CB -0.914 37.215 38.000 0.216 0.000 1.051 182 I HN 0.329 nan 8.210 nan 0.000 0.409 183 H N 1.736 120.822 119.070 0.026 0.000 2.321 183 H HA -0.153 4.401 4.556 -0.003 0.000 0.300 183 H C 1.721 177.022 175.328 -0.045 0.000 1.087 183 H CA 1.803 57.845 56.048 -0.010 0.000 1.319 183 H CB -0.004 29.749 29.762 -0.014 0.000 1.379 183 H HN 0.300 nan 8.280 nan 0.000 0.501 184 N N 0.647 119.312 118.700 -0.058 0.000 2.396 184 N HA -0.076 4.662 4.740 -0.003 0.000 0.180 184 N C 1.414 176.837 175.510 -0.145 0.000 1.028 184 N CA 0.595 53.590 53.050 -0.093 0.000 0.893 184 N CB 0.063 38.532 38.487 -0.030 0.000 0.967 184 N HN 0.319 nan 8.380 nan 0.000 0.440 185 K N 0.779 121.044 120.400 -0.226 0.000 2.367 185 K HA 0.074 4.392 4.320 -0.003 0.000 0.194 185 K C 0.483 176.998 176.600 -0.142 0.000 1.027 185 K CA -0.090 56.061 56.287 -0.226 0.000 1.075 185 K CB 0.182 32.436 32.500 -0.411 0.000 0.845 185 K HN 0.090 nan 8.250 nan 0.000 0.529 186 K N 1.837 122.146 120.400 -0.151 0.000 2.451 186 K HA 0.005 4.323 4.320 -0.003 0.000 0.280 186 K C 0.229 176.774 176.600 -0.091 0.000 1.020 186 K CA 0.281 56.499 56.287 -0.115 0.000 1.008 186 K CB 0.532 32.942 32.500 -0.149 0.000 0.917 186 K HN -0.053 nan 8.250 nan 0.000 0.478 187 R N 2.775 123.242 120.500 -0.056 0.000 2.936 187 R HA 0.385 4.723 4.340 -0.003 0.000 0.218 187 R C -0.296 175.985 176.300 -0.031 0.000 1.528 187 R CA -0.875 55.202 56.100 -0.038 0.000 1.005 187 R CB 0.553 30.829 30.300 -0.040 0.000 2.099 187 R HN 0.471 nan 8.270 nan 0.000 0.527 188 K N -0.054 120.330 120.400 -0.026 0.000 3.439 188 K HA 0.217 4.535 4.320 -0.003 0.000 0.170 188 K C -1.328 175.257 176.600 -0.024 0.000 1.035 188 K CA 0.203 56.478 56.287 -0.019 0.000 0.794 188 K CB 0.768 33.264 32.500 -0.007 0.000 0.795 188 K HN 0.865 nan 8.250 nan 0.000 0.519 189 G N -0.338 108.444 108.800 -0.031 0.000 2.515 189 G HA2 -0.024 3.934 3.960 -0.003 0.000 0.686 189 G HA3 -0.024 3.934 3.960 -0.003 0.000 0.686 189 G C 0.119 174.988 174.900 -0.051 0.000 1.274 189 G CA -0.628 44.452 45.100 -0.034 0.000 0.874 189 G HN 0.381 nan 8.290 nan 0.000 0.631 190 G N -0.653 108.118 108.800 -0.048 0.000 2.467 190 G HA2 0.596 4.554 3.960 -0.003 0.000 0.243 190 G HA3 0.596 4.554 3.960 -0.003 0.000 0.243 190 G C 1.455 176.305 174.900 -0.084 0.000 1.521 190 G CA 1.066 46.131 45.100 -0.059 0.000 1.055 190 G HN 1.833 nan 8.290 nan 0.000 0.553 191 I N -0.774 119.747 120.570 -0.082 0.000 4.894 191 I HA -0.342 3.826 4.170 -0.003 0.000 0.039 191 I C 2.259 178.273 176.117 -0.172 0.000 0.635 191 I CA 2.848 64.089 61.300 -0.099 0.000 0.274 191 I CB -1.599 36.355 38.000 -0.077 0.000 0.355 191 I HN 0.764 nan 8.210 nan 0.000 0.151 192 G N -2.408 106.264 108.800 -0.213 0.000 2.726 192 G HA2 0.468 4.426 3.960 -0.003 0.000 0.221 192 G HA3 0.468 4.426 3.960 -0.003 0.000 0.221 192 G C 1.308 175.950 174.900 -0.431 0.000 1.327 192 G CA 1.623 46.464 45.100 -0.432 0.000 0.884 192 G HN 1.705 nan 8.290 nan 0.000 0.581 193 G N -0.379 108.285 108.800 -0.226 0.000 4.236 193 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.222 193 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.222 193 G C 0.511 175.415 174.900 0.008 0.000 1.354 193 G CA 0.794 45.835 45.100 -0.098 0.000 0.966 193 G HN 1.489 nan 8.290 nan 0.000 0.624 194 Y N 0.376 120.660 120.300 -0.027 0.000 2.557 194 Y HA 0.022 4.570 4.550 -0.003 0.000 0.028 194 Y C 1.025 176.899 175.900 -0.042 0.000 1.751 194 Y CA 0.481 58.562 58.100 -0.031 0.000 1.382 194 Y CB -1.580 36.864 38.460 -0.027 0.000 2.030 194 Y HN 1.518 nan 8.280 nan 0.000 0.262 195 S N 0.967 116.749 115.700 0.136 0.000 2.669 195 S HA 0.804 5.272 4.470 -0.003 0.000 0.270 195 S C 1.190 175.806 174.600 0.027 0.000 1.225 195 S CA -0.523 57.695 58.200 0.030 0.000 0.991 195 S CB 1.989 65.185 63.200 -0.007 0.000 0.987 195 S HN 1.215 nan 8.310 nan 0.000 0.552 196 A N 1.283 124.092 122.820 -0.018 0.000 1.933 196 A HA 0.133 4.451 4.320 -0.003 0.000 0.218 196 A C 2.137 179.779 177.584 0.096 0.000 1.175 196 A CA 1.672 53.727 52.037 0.031 0.000 0.628 196 A CB -1.771 17.249 19.000 0.034 0.000 0.814 196 A HN 1.138 nan 8.150 nan 0.000 0.444 197 G N -0.502 108.379 108.800 0.135 0.000 2.422 197 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.218 197 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.218 197 G C 1.427 176.346 174.900 0.032 0.000 1.146 197 G CA 0.991 46.192 45.100 0.168 0.000 0.769 197 G HN 0.669 nan 8.290 nan 0.000 0.547 198 E N -0.017 120.204 120.200 0.035 0.000 2.112 198 E HA 0.018 4.366 4.350 -0.003 0.000 0.190 198 E C 2.741 179.290 176.600 -0.086 0.000 0.979 198 E CA 0.136 56.548 56.400 0.021 0.000 0.814 198 E CB -0.035 29.750 29.700 0.142 0.000 0.762 198 E HN 0.296 nan 8.360 nan 0.000 0.460 199 R N 0.652 121.092 120.500 -0.100 0.000 2.081 199 R HA -0.093 4.245 4.340 -0.003 0.000 0.235 199 R C 2.508 178.692 176.300 -0.194 0.000 1.131 199 R CA 1.028 57.028 56.100 -0.167 0.000 0.960 199 R CB -0.387 29.850 30.300 -0.106 0.000 0.856 199 R HN 0.227 nan 8.270 nan 0.000 0.436 200 I N 0.634 121.042 120.570 -0.269 0.000 2.179 200 I HA -0.253 3.915 4.170 -0.003 0.000 0.242 200 I C 1.954 177.855 176.117 -0.359 0.000 1.088 200 I CA 1.242 62.237 61.300 -0.509 0.000 1.357 200 I CB 0.054 37.412 38.000 -1.069 0.000 1.051 200 I HN -0.058 nan 8.210 nan 0.000 0.409 201 V N 1.104 120.893 119.914 -0.209 0.000 2.407 201 V HA -0.323 3.795 4.120 -0.003 0.000 0.248 201 V C 2.150 178.207 176.094 -0.062 0.000 1.055 201 V CA 2.389 64.662 62.300 -0.045 0.000 1.049 201 V CB -0.818 31.017 31.823 0.021 0.000 0.662 201 V HN 0.574 nan 8.190 nan 0.000 0.455 202 D N -0.012 120.322 120.400 -0.110 0.000 2.097 202 D HA -0.155 4.483 4.640 -0.003 0.000 0.197 202 D C 1.991 178.233 176.300 -0.097 0.000 0.984 202 D CA 1.464 55.395 54.000 -0.117 0.000 0.826 202 D CB -0.147 40.531 40.800 -0.204 0.000 0.973 202 D HN 0.424 nan 8.370 nan 0.000 0.460 203 I N 0.234 120.738 120.570 -0.110 0.000 2.163 203 I HA -0.238 3.930 4.170 -0.003 0.000 0.243 203 I C 2.327 178.419 176.117 -0.041 0.000 1.085 203 I CA 0.914 62.170 61.300 -0.072 0.000 1.347 203 I CB -0.229 37.740 38.000 -0.052 0.000 1.044 203 I HN 0.143 nan 8.210 nan 0.000 0.408 204 I N 0.487 121.031 120.570 -0.045 0.000 2.315 204 I HA -0.229 3.939 4.170 -0.003 0.000 0.248 204 I C 2.763 178.886 176.117 0.011 0.000 1.117 204 I CA 1.060 62.364 61.300 0.006 0.000 1.404 204 I CB -0.462 37.570 38.000 0.053 0.000 1.071 204 I HN 0.176 nan 8.210 nan 0.000 0.419 205 A N 0.818 123.636 122.820 -0.003 0.000 1.877 205 A HA -0.198 4.120 4.320 -0.003 0.000 0.216 205 A C 2.198 179.777 177.584 -0.009 0.000 1.186 205 A CA 2.191 54.226 52.037 -0.003 0.000 0.620 205 A CB -1.164 17.830 19.000 -0.010 0.000 0.822 205 A HN 0.487 nan 8.150 nan 0.000 0.443 206 T N -3.346 111.197 114.554 -0.019 0.000 3.434 206 T HA 0.123 4.471 4.350 -0.003 0.000 0.249 206 T C 0.652 175.345 174.700 -0.012 0.000 1.050 206 T CA 0.825 62.913 62.100 -0.019 0.000 0.952 206 T CB 0.137 68.987 68.868 -0.030 0.000 1.046 206 T HN 0.501 nan 8.240 nan 0.000 0.590 207 D N 0.680 121.078 120.400 -0.004 0.000 2.348 207 D HA 0.055 4.693 4.640 -0.003 0.000 0.283 207 D C 1.645 177.949 176.300 0.007 0.000 1.096 207 D CA 0.173 54.174 54.000 0.003 0.000 0.863 207 D CB 0.506 41.312 40.800 0.010 0.000 1.465 207 D HN 0.605 nan 8.370 nan 0.000 0.515 208 I N -0.188 120.387 120.570 0.008 0.000 3.684 208 I HA 0.165 4.333 4.170 -0.003 0.000 0.304 208 I C 0.786 176.904 176.117 0.002 0.000 1.278 208 I CA -0.202 61.103 61.300 0.008 0.000 1.272 208 I CB -0.001 38.005 38.000 0.011 0.000 1.029 208 I HN -0.073 nan 8.210 nan 0.000 0.458 209 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 209 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 209 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 209 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481