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 3my2_1_A DATA FIRST_RESID 59 DATA SEQUENCE SYRLIAQHVE YYSDQAVSWF TQPVLTTFDK DKIPTWSVKA DKAKLTNDRX DATA SEQUENCE LYLYGHVEVN ALVPDSQLRR ITTDNAQINL VTQDVTSEDL VTLYGTTFNS DATA SEQUENCE SGLKXRGNLR SKNAELIEKV RTSYEI 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 59 S HA 0.000 nan 4.470 nan 0.000 0.327 59 S C 0.000 174.836 174.600 0.394 0.000 1.055 59 S CA 0.000 58.294 58.200 0.156 0.000 1.107 59 S CB 0.000 63.261 63.200 0.102 0.000 0.593 60 Y N 1.460 121.894 120.300 0.222 0.000 2.638 60 Y HA 0.814 5.373 4.550 0.015 0.000 0.335 60 Y C -0.953 175.090 175.900 0.238 0.000 1.155 60 Y CA -1.191 57.088 58.100 0.298 0.000 1.046 60 Y CB 0.993 39.532 38.460 0.130 0.000 1.303 60 Y HN 0.720 nan 8.280 nan 0.000 0.460 61 R N 2.048 122.822 120.500 0.458 0.000 2.628 61 R HA 0.746 5.096 4.340 0.016 0.000 0.288 61 R C -2.419 174.017 176.300 0.227 0.000 0.980 61 R CA -1.015 55.239 56.100 0.256 0.000 0.891 61 R CB 2.011 32.498 30.300 0.312 0.000 1.188 61 R HN 0.890 nan 8.270 nan 0.000 0.450 62 L N 5.831 127.124 121.223 0.117 0.000 2.372 62 L HA 0.545 4.894 4.340 0.016 0.000 0.274 62 L C -1.460 175.371 176.870 -0.065 0.000 0.988 62 L CA -0.327 54.501 54.840 -0.020 0.000 0.833 62 L CB 1.573 43.554 42.059 -0.130 0.000 1.236 62 L HN 0.635 nan 8.230 nan 0.000 0.410 63 I N 4.702 125.243 120.570 -0.049 0.000 2.441 63 I HA 0.851 5.031 4.170 0.016 0.000 0.295 63 I C -0.074 176.043 176.117 0.001 0.000 0.994 63 I CA -0.435 60.866 61.300 0.001 0.000 1.144 63 I CB 1.831 39.849 38.000 0.031 0.000 1.314 63 I HN 0.814 nan 8.210 nan 0.000 0.445 64 A N 5.013 127.882 122.820 0.083 0.000 2.583 64 A HA 0.664 4.994 4.320 0.016 0.000 0.289 64 A C -0.619 177.070 177.584 0.174 0.000 1.151 64 A CA -0.596 51.534 52.037 0.156 0.000 0.695 64 A CB 1.822 21.003 19.000 0.302 0.000 1.290 64 A HN 0.541 nan 8.150 nan 0.000 0.419 65 Q N 0.254 120.167 119.800 0.188 0.000 2.461 65 Q HA 0.147 4.497 4.340 0.016 0.000 0.519 65 Q C 0.240 176.369 176.000 0.215 0.000 1.052 65 Q CA 0.288 56.195 55.803 0.173 0.000 0.623 65 Q CB -1.039 27.791 28.738 0.152 0.000 4.186 65 Q HN 0.851 nan 8.270 nan 0.000 0.313 66 H N 0.016 119.160 119.070 0.124 0.000 3.016 66 H HA 0.242 4.806 4.556 0.014 0.000 0.345 66 H C -0.969 174.439 175.328 0.132 0.000 1.066 66 H CA 0.398 56.510 56.048 0.107 0.000 1.390 66 H CB 0.450 30.263 29.762 0.086 0.000 1.344 66 H HN 0.084 nan 8.280 nan 0.000 0.605 67 V N 4.669 124.336 119.914 -0.410 0.000 2.888 67 V HA 0.367 4.497 4.120 0.016 0.000 0.309 67 V C -1.515 174.340 176.094 -0.399 0.000 1.114 67 V CA -0.564 61.562 62.300 -0.290 0.000 0.940 67 V CB 2.108 33.812 31.823 -0.199 0.000 1.021 67 V HN 0.985 nan 8.190 nan 0.000 0.426 68 E N 5.373 125.440 120.200 -0.223 0.000 2.256 68 E HA 0.360 4.720 4.350 0.016 0.000 0.268 68 E C -2.057 174.395 176.600 -0.246 0.000 0.877 68 E CA -0.585 55.669 56.400 -0.243 0.000 0.757 68 E CB 2.956 32.590 29.700 -0.110 0.000 1.183 68 E HN 0.676 nan 8.360 nan 0.000 0.418 69 Y N 2.334 122.347 120.300 -0.479 0.000 2.364 69 Y HA 0.386 4.945 4.550 0.014 0.000 0.340 69 Y C -1.716 173.889 175.900 -0.491 0.000 0.975 69 Y CA -0.919 56.975 58.100 -0.343 0.000 1.089 69 Y CB 1.000 39.334 38.460 -0.211 0.000 1.192 69 Y HN 0.432 nan 8.280 nan 0.000 0.454 70 Y N 4.063 123.963 120.300 -0.668 0.000 2.328 70 Y HA 0.220 4.779 4.550 0.016 0.000 0.333 70 Y C 1.225 176.663 175.900 -0.769 0.000 0.958 70 Y CA -0.319 57.499 58.100 -0.471 0.000 1.167 70 Y CB 2.012 40.345 38.460 -0.211 0.000 1.151 70 Y HN 0.714 nan 8.280 nan 0.000 0.470 71 S N -0.134 115.341 115.700 -0.376 0.000 2.428 71 S HA -0.178 4.301 4.470 0.016 0.000 0.230 71 S C 1.406 175.955 174.600 -0.084 0.000 1.014 71 S CA 1.404 59.471 58.200 -0.220 0.000 0.957 71 S CB -0.166 63.088 63.200 0.091 0.000 0.784 71 S HN 0.800 nan 8.310 nan 0.000 0.499 72 D N 1.898 122.276 120.400 -0.037 0.000 2.117 72 D HA -0.197 4.453 4.640 0.016 0.000 0.198 72 D C 1.864 178.153 176.300 -0.019 0.000 0.982 72 D CA 1.363 55.359 54.000 -0.007 0.000 0.828 72 D CB -0.867 39.938 40.800 0.008 0.000 0.967 72 D HN 0.621 nan 8.370 nan 0.000 0.464 73 Q N -0.209 119.569 119.800 -0.037 0.000 2.424 73 Q HA 0.379 4.729 4.340 0.016 0.000 0.204 73 Q C 0.788 176.762 176.000 -0.042 0.000 0.933 73 Q CA 0.574 56.360 55.803 -0.028 0.000 0.929 73 Q CB 0.125 28.851 28.738 -0.019 0.000 1.037 73 Q HN 0.388 nan 8.270 nan 0.000 0.511 74 A N 0.856 123.614 122.820 -0.103 0.000 2.640 74 A HA -0.140 4.190 4.320 0.016 0.000 0.300 74 A C 0.284 177.849 177.584 -0.031 0.000 1.499 74 A CA 0.792 52.788 52.037 -0.069 0.000 0.759 74 A CB -2.277 16.768 19.000 0.076 0.000 1.048 74 A HN 0.442 nan 8.150 nan 0.000 0.450 75 V N -2.944 116.890 119.914 -0.133 0.000 2.680 75 V HA 0.945 5.075 4.120 0.016 0.000 0.309 75 V C 0.123 176.206 176.094 -0.018 0.000 1.052 75 V CA -0.209 62.053 62.300 -0.062 0.000 0.908 75 V CB 2.223 33.984 31.823 -0.104 0.000 1.001 75 V HN 0.868 nan 8.190 nan 0.000 0.431 76 S N 3.205 118.883 115.700 -0.037 0.000 2.501 76 S HA 0.684 5.164 4.470 0.016 0.000 0.301 76 S C -1.343 173.032 174.600 -0.375 0.000 1.096 76 S CA -0.331 57.775 58.200 -0.157 0.000 1.063 76 S CB 1.206 64.195 63.200 -0.351 0.000 1.042 76 S HN 0.814 nan 8.310 nan 0.000 0.494 77 W N 2.738 123.888 121.300 -0.250 0.000 2.471 77 W HA 0.578 5.246 4.660 0.014 0.000 0.318 77 W C -1.141 175.228 176.519 -0.250 0.000 1.034 77 W CA -0.534 56.758 57.345 -0.089 0.000 1.224 77 W CB 0.810 30.321 29.460 0.086 0.000 1.335 77 W HN 0.485 nan 8.180 nan 0.000 0.452 78 F N 1.806 121.978 119.950 0.371 0.000 2.450 78 F HA 0.492 5.025 4.527 0.011 0.000 0.332 78 F C 0.695 176.673 175.800 0.296 0.000 1.093 78 F CA -0.902 57.258 58.000 0.266 0.000 1.003 78 F CB 1.524 40.627 39.000 0.172 0.000 1.151 78 F HN -0.065 nan 8.300 nan 0.000 0.474 79 T N 3.691 118.504 114.554 0.433 0.000 2.749 79 T HA 0.195 4.555 4.350 0.016 0.000 0.287 79 T C -0.495 174.364 174.700 0.264 0.000 0.970 79 T CA -0.515 61.778 62.100 0.322 0.000 0.980 79 T CB 0.783 69.818 68.868 0.279 0.000 0.924 79 T HN 0.488 nan 8.240 nan 0.000 0.456 80 Q N 1.023 120.956 119.800 0.221 0.000 2.453 80 Q HA -0.115 4.235 4.340 0.016 0.000 0.330 80 Q C -2.379 173.704 176.000 0.139 0.000 1.417 80 Q CA 0.249 56.149 55.803 0.161 0.000 0.902 80 Q CB -1.511 27.300 28.738 0.122 0.000 1.154 80 Q HN 0.543 nan 8.270 nan 0.000 0.395 81 P HA 0.196 nan 4.420 nan 0.000 0.271 81 P C -0.182 177.123 177.300 0.008 0.000 1.216 81 P CA -0.093 63.022 63.100 0.025 0.000 0.776 81 P CB 1.077 32.757 31.700 -0.033 0.000 0.881 82 V N 4.690 124.593 119.914 -0.019 0.000 2.376 82 V HA 0.227 4.356 4.120 0.016 0.000 0.287 82 V C 0.228 176.304 176.094 -0.029 0.000 1.015 82 V CA -0.750 61.545 62.300 -0.008 0.000 0.834 82 V CB 1.319 33.149 31.823 0.012 0.000 1.001 82 V HN 0.440 nan 8.190 nan 0.000 0.428 83 L N 5.190 126.392 121.223 -0.035 0.000 2.289 83 L HA 0.739 5.089 4.340 0.016 0.000 0.285 83 L C 0.181 177.050 176.870 -0.001 0.000 1.049 83 L CA 0.818 55.644 54.840 -0.023 0.000 0.804 83 L CB 1.754 43.770 42.059 -0.073 0.000 1.195 83 L HN 0.692 nan 8.230 nan 0.000 0.428 84 T N 3.083 117.653 114.554 0.026 0.000 2.786 84 T HA 0.482 4.842 4.350 0.016 0.000 0.283 84 T C -0.150 174.489 174.700 -0.100 0.000 0.992 84 T CA -0.429 61.606 62.100 -0.108 0.000 0.954 84 T CB 1.038 69.773 68.868 -0.222 0.000 0.934 84 T HN 0.789 nan 8.240 nan 0.000 0.440 85 T N 0.775 115.262 114.554 -0.112 0.000 2.922 85 T HA 0.781 5.141 4.350 0.016 0.000 0.285 85 T C -0.643 173.910 174.700 -0.246 0.000 1.005 85 T CA -0.629 61.485 62.100 0.024 0.000 1.061 85 T CB 0.420 69.379 68.868 0.152 0.000 1.007 85 T HN 0.352 nan 8.240 nan 0.000 0.502 86 F N 0.963 120.984 119.950 0.118 0.000 2.576 86 F HA 0.450 4.986 4.527 0.015 0.000 0.313 86 F C 0.298 176.134 175.800 0.059 0.000 1.078 86 F CA -1.074 56.964 58.000 0.063 0.000 0.921 86 F CB 1.870 40.893 39.000 0.038 0.000 1.232 86 F HN 0.783 nan 8.300 nan 0.000 0.459 87 D N 0.822 121.341 120.400 0.198 0.000 2.478 87 D HA 0.232 4.882 4.640 0.016 0.000 0.269 87 D C 0.896 177.263 176.300 0.112 0.000 1.232 87 D CA -0.506 53.570 54.000 0.127 0.000 1.059 87 D CB 0.620 41.461 40.800 0.068 0.000 1.104 87 D HN 0.232 nan 8.370 nan 0.000 0.566 88 K N -0.581 119.863 120.400 0.073 0.000 2.127 88 K HA -0.168 4.162 4.320 0.016 0.000 0.212 88 K C 0.886 177.510 176.600 0.040 0.000 1.050 88 K CA 1.998 58.315 56.287 0.049 0.000 0.929 88 K CB -0.345 32.176 32.500 0.034 0.000 0.715 88 K HN 0.445 nan 8.250 nan 0.000 0.457 89 D N -0.354 120.072 120.400 0.044 0.000 2.358 89 D HA 0.025 4.674 4.640 0.016 0.000 0.224 89 D C -0.071 176.257 176.300 0.045 0.000 1.123 89 D CA 0.085 54.104 54.000 0.032 0.000 0.833 89 D CB 0.533 41.347 40.800 0.023 0.000 0.946 89 D HN 0.014 nan 8.370 nan 0.000 0.505 90 K N 0.329 120.778 120.400 0.081 0.000 3.281 90 K HA -0.166 4.163 4.320 0.016 0.000 0.295 90 K C -0.555 176.192 176.600 0.245 0.000 1.233 90 K CA 0.237 56.590 56.287 0.109 0.000 0.866 90 K CB -1.945 30.526 32.500 -0.049 0.000 1.265 90 K HN 0.274 nan 8.250 nan 0.000 0.482 91 I N 2.034 122.718 120.570 0.191 0.000 2.371 91 I HA 0.202 4.382 4.170 0.016 0.000 0.290 91 I C -1.841 174.343 176.117 0.112 0.000 1.028 91 I CA -2.296 59.083 61.300 0.132 0.000 1.345 91 I CB 0.818 38.842 38.000 0.041 0.000 1.407 91 I HN -0.026 nan 8.210 nan 0.000 0.501 92 P HA 0.042 nan 4.420 nan 0.000 0.268 92 P C 0.430 177.582 177.300 -0.247 0.000 1.204 92 P CA 0.034 62.949 63.100 -0.307 0.000 0.768 92 P CB 0.701 32.239 31.700 -0.270 0.000 0.842 93 T N -1.814 112.565 114.554 -0.291 0.000 2.980 93 T HA 0.233 4.593 4.350 0.016 0.000 0.252 93 T C -0.358 174.012 174.700 -0.551 0.000 0.962 93 T CA -0.164 61.715 62.100 -0.368 0.000 0.932 93 T CB -0.089 68.617 68.868 -0.270 0.000 1.188 93 T HN 0.310 nan 8.240 nan 0.000 0.500 94 W N 0.994 122.202 121.300 -0.153 0.000 3.127 94 W HA 0.739 5.408 4.660 0.014 0.000 0.330 94 W C -0.762 175.673 176.519 -0.141 0.000 1.187 94 W CA -0.888 56.386 57.345 -0.118 0.000 1.198 94 W CB 2.144 31.551 29.460 -0.089 0.000 1.408 94 W HN 0.010 nan 8.180 nan 0.000 0.529 95 S N 1.504 117.311 115.700 0.178 0.000 2.482 95 S HA 0.844 5.324 4.470 0.016 0.000 0.303 95 S C -1.567 173.081 174.600 0.079 0.000 1.091 95 S CA -0.499 57.740 58.200 0.065 0.000 1.057 95 S CB 0.917 64.131 63.200 0.024 0.000 1.031 95 S HN 0.284 nan 8.310 nan 0.000 0.485 96 V N 5.254 125.185 119.914 0.028 0.000 2.577 96 V HA 0.554 4.684 4.120 0.016 0.000 0.303 96 V C -0.477 175.618 176.094 0.003 0.000 1.042 96 V CA -0.757 61.546 62.300 0.005 0.000 0.872 96 V CB 1.790 33.589 31.823 -0.040 0.000 0.998 96 V HN 0.862 nan 8.190 nan 0.000 0.423 97 K N 2.437 122.850 120.400 0.020 0.000 2.328 97 K HA 0.969 5.299 4.320 0.016 0.000 0.246 97 K C -0.604 176.030 176.600 0.057 0.000 0.955 97 K CA -0.532 55.777 56.287 0.036 0.000 0.817 97 K CB 2.655 35.181 32.500 0.043 0.000 1.208 97 K HN 0.900 nan 8.250 nan 0.000 0.432 98 A N 0.733 123.605 122.820 0.086 0.000 2.599 98 A HA 0.299 4.629 4.320 0.016 0.000 0.290 98 A C -0.622 177.064 177.584 0.169 0.000 1.101 98 A CA -0.646 51.468 52.037 0.128 0.000 0.674 98 A CB 0.859 19.928 19.000 0.115 0.000 1.277 98 A HN 0.700 nan 8.150 nan 0.000 0.419 99 D N 0.168 120.698 120.400 0.218 0.000 2.178 99 D HA 0.024 4.674 4.640 0.016 0.000 0.202 99 D C 0.527 176.976 176.300 0.248 0.000 0.974 99 D CA 1.860 55.993 54.000 0.222 0.000 0.841 99 D CB 0.238 41.188 40.800 0.250 0.000 0.953 99 D HN 0.544 nan 8.370 nan 0.000 0.478 100 K N -0.915 119.673 120.400 0.314 0.000 2.575 100 K HA 0.581 4.911 4.320 0.016 0.000 0.279 100 K C -2.066 174.840 176.600 0.509 0.000 0.969 100 K CA -0.759 55.782 56.287 0.422 0.000 0.868 100 K CB 2.312 35.061 32.500 0.415 0.000 1.457 100 K HN -0.081 nan 8.250 nan 0.000 0.426 101 A N 2.395 125.552 122.820 0.562 0.000 2.594 101 A HA 0.557 4.887 4.320 0.016 0.000 0.295 101 A C -1.872 175.891 177.584 0.299 0.000 1.071 101 A CA -0.801 51.482 52.037 0.410 0.000 0.685 101 A CB 1.937 21.073 19.000 0.226 0.000 1.285 101 A HN 0.609 nan 8.150 nan 0.000 0.405 102 K N 1.310 121.688 120.400 -0.037 0.000 2.323 102 K HA 0.623 4.953 4.320 0.016 0.000 0.259 102 K C -1.861 174.544 176.600 -0.325 0.000 0.947 102 K CA -0.663 55.291 56.287 -0.554 0.000 0.819 102 K CB 1.391 33.287 32.500 -1.006 0.000 1.109 102 K HN 0.594 nan 8.250 nan 0.000 0.429 103 L N 4.491 125.594 121.223 -0.200 0.000 2.287 103 L HA 0.365 4.715 4.340 0.016 0.000 0.287 103 L C -0.155 176.610 176.870 -0.175 0.000 1.022 103 L CA 0.065 54.838 54.840 -0.112 0.000 0.814 103 L CB 1.334 43.520 42.059 0.212 0.000 1.217 103 L HN 0.809 nan 8.230 nan 0.000 0.420 104 T N 0.597 114.996 114.554 -0.258 0.000 2.847 104 T HA 0.192 4.551 4.350 0.016 0.000 0.279 104 T C 1.011 175.678 174.700 -0.055 0.000 0.984 104 T CA -0.304 61.692 62.100 -0.172 0.000 0.988 104 T CB 0.678 69.411 68.868 -0.225 0.000 1.040 104 T HN 0.584 nan 8.240 nan 0.000 0.528 105 N N 0.938 119.632 118.700 -0.010 0.000 2.272 105 N HA -0.122 4.628 4.740 0.016 0.000 0.185 105 N C 0.808 176.327 175.510 0.015 0.000 1.014 105 N CA 1.400 54.469 53.050 0.032 0.000 0.870 105 N CB -0.425 38.085 38.487 0.039 0.000 0.975 105 N HN 0.824 nan 8.380 nan 0.000 0.433 106 D N -0.573 119.819 120.400 -0.012 0.000 2.491 106 D HA 0.153 4.803 4.640 0.016 0.000 0.228 106 D C -0.112 176.171 176.300 -0.028 0.000 1.183 106 D CA -0.374 53.621 54.000 -0.009 0.000 0.827 106 D CB -0.201 40.598 40.800 -0.003 0.000 0.989 106 D HN 0.091 nan 8.370 nan 0.000 0.494 110 Y N 5.241 125.430 120.300 -0.185 0.000 2.326 110 Y HA 0.719 5.278 4.550 0.015 0.000 0.337 110 Y C -0.214 175.400 175.900 -0.476 0.000 1.023 110 Y CA -1.143 56.751 58.100 -0.345 0.000 1.143 110 Y CB 1.291 39.557 38.460 -0.324 0.000 1.183 110 Y HN 0.398 nan 8.280 nan 0.000 0.485 111 L N 4.817 125.812 121.223 -0.379 0.000 2.341 111 L HA 0.552 4.902 4.340 0.016 0.000 0.278 111 L C -1.315 175.334 176.870 -0.370 0.000 1.005 111 L CA -0.779 53.916 54.840 -0.241 0.000 0.818 111 L CB 1.244 43.242 42.059 -0.101 0.000 1.259 111 L HN 0.485 nan 8.230 nan 0.000 0.418 112 Y N 1.042 121.431 120.300 0.149 0.000 2.346 112 Y HA 0.687 5.246 4.550 0.015 0.000 0.332 112 Y C 0.556 176.526 175.900 0.117 0.000 0.985 112 Y CA -1.136 57.042 58.100 0.130 0.000 1.112 112 Y CB 2.387 40.956 38.460 0.182 0.000 1.170 112 Y HN 0.698 nan 8.280 nan 0.000 0.447 113 G N 1.986 110.901 108.800 0.191 0.000 3.338 113 G HA2 -0.095 3.874 3.960 0.016 0.000 0.686 113 G HA3 -0.095 3.874 3.960 0.016 0.000 0.686 113 G C -0.711 174.262 174.900 0.121 0.000 1.053 113 G CA -0.613 44.547 45.100 0.100 0.000 0.852 113 G HN 1.173 nan 8.290 nan 0.000 0.545 114 H N -2.558 116.559 119.070 0.079 0.000 2.626 114 H HA -0.159 4.408 4.556 0.019 0.000 0.317 114 H C 1.232 176.593 175.328 0.055 0.000 1.140 114 H CA 0.783 56.869 56.048 0.063 0.000 1.134 114 H CB -1.750 28.048 29.762 0.060 0.000 1.486 114 H HN 0.973 nan 8.280 nan 0.000 0.417 115 V N 0.523 120.497 119.914 0.100 0.000 2.585 115 V HA 0.085 4.215 4.120 0.016 0.000 0.296 115 V C 0.891 177.026 176.094 0.069 0.000 1.035 115 V CA 0.521 62.861 62.300 0.068 0.000 1.084 115 V CB 1.393 33.225 31.823 0.015 0.000 0.953 115 V HN 0.529 nan 8.190 nan 0.000 0.483 116 E N 3.674 123.909 120.200 0.058 0.000 2.274 116 E HA 0.557 4.916 4.350 0.016 0.000 0.269 116 E C -1.761 174.865 176.600 0.044 0.000 0.891 116 E CA -0.528 55.907 56.400 0.057 0.000 0.784 116 E CB 2.068 31.804 29.700 0.060 0.000 1.225 116 E HN 0.456 nan 8.360 nan 0.000 0.412 117 V N 4.299 124.243 119.914 0.049 0.000 2.398 117 V HA 0.452 4.582 4.120 0.016 0.000 0.286 117 V C -0.531 175.665 176.094 0.169 0.000 1.026 117 V CA -0.757 61.582 62.300 0.065 0.000 0.868 117 V CB 1.422 33.220 31.823 -0.042 0.000 0.982 117 V HN 0.673 nan 8.190 nan 0.000 0.443 118 N N 2.378 121.218 118.700 0.235 0.000 2.284 118 N HA 0.728 5.478 4.740 0.016 0.000 0.300 118 N C -0.423 175.233 175.510 0.243 0.000 1.047 118 N CA -0.417 52.757 53.050 0.207 0.000 0.821 118 N CB 1.932 40.458 38.487 0.065 0.000 1.337 118 N HN 0.865 nan 8.380 nan 0.000 0.482 119 A N 1.608 124.456 122.820 0.046 0.000 2.354 119 A HA 0.370 4.700 4.320 0.016 0.000 0.269 119 A C 0.473 177.855 177.584 -0.336 0.000 1.109 119 A CA -0.209 51.543 52.037 -0.474 0.000 0.800 119 A CB 0.014 18.677 19.000 -0.562 0.000 1.045 119 A HN 0.831 nan 8.150 nan 0.000 0.489 120 L N 2.308 123.275 121.223 -0.426 0.000 2.766 120 L HA 0.176 4.526 4.340 0.016 0.000 0.242 120 L C -0.070 176.653 176.870 -0.245 0.000 1.136 120 L CA 0.062 54.745 54.840 -0.261 0.000 0.933 120 L CB 0.330 42.255 42.059 -0.224 0.000 1.241 120 L HN 0.649 nan 8.230 nan 0.000 0.522 121 V N -4.859 114.865 119.914 -0.317 0.000 2.769 121 V HA 0.492 4.622 4.120 0.016 0.000 0.312 121 V C -1.902 174.076 176.094 -0.194 0.000 1.061 121 V CA -1.479 60.684 62.300 -0.228 0.000 0.931 121 V CB 1.285 32.974 31.823 -0.223 0.000 1.010 121 V HN -0.153 nan 8.190 nan 0.000 0.433 122 P HA -0.038 nan 4.420 nan 0.000 0.219 122 P C 0.504 177.746 177.300 -0.096 0.000 1.150 122 P CA 1.137 64.177 63.100 -0.100 0.000 0.814 122 P CB 0.011 31.669 31.700 -0.070 0.000 0.787 123 D N 0.283 120.623 120.400 -0.100 0.000 2.767 123 D HA 0.194 4.844 4.640 0.016 0.000 0.231 123 D C -0.678 175.565 176.300 -0.094 0.000 1.105 123 D CA -0.021 53.931 54.000 -0.079 0.000 1.024 123 D CB -0.802 39.959 40.800 -0.066 0.000 1.123 123 D HN -0.145 nan 8.370 nan 0.000 0.470 124 S N 1.088 116.731 115.700 -0.096 0.000 2.626 124 S HA 0.118 4.598 4.470 0.016 0.000 0.275 124 S C 0.648 175.229 174.600 -0.032 0.000 1.175 124 S CA -0.727 57.429 58.200 -0.074 0.000 0.982 124 S CB 1.247 64.326 63.200 -0.202 0.000 1.093 124 S HN 0.119 nan 8.310 nan 0.000 0.472 125 Q N 2.019 121.821 119.800 0.003 0.000 2.079 125 Q HA 0.031 4.381 4.340 0.016 0.000 0.200 125 Q C 0.763 176.770 176.000 0.010 0.000 0.974 125 Q CA 0.890 56.687 55.803 -0.009 0.000 0.840 125 Q CB -0.355 28.370 28.738 -0.020 0.000 0.898 125 Q HN 0.678 nan 8.270 nan 0.000 0.430 126 L N 2.446 123.718 121.223 0.081 0.000 2.433 126 L HA 0.037 4.387 4.340 0.016 0.000 0.275 126 L C 0.857 177.853 176.870 0.210 0.000 1.128 126 L CA 0.362 55.294 54.840 0.153 0.000 0.875 126 L CB 0.485 42.681 42.059 0.230 0.000 1.171 126 L HN -0.083 nan 8.230 nan 0.000 0.463 127 R N 3.837 124.437 120.500 0.167 0.000 2.195 127 R HA 0.297 4.647 4.340 0.016 0.000 0.197 127 R C 0.259 176.675 176.300 0.193 0.000 0.990 127 R CA 0.292 56.465 56.100 0.122 0.000 1.048 127 R CB -0.121 30.214 30.300 0.057 0.000 0.997 127 R HN 0.668 nan 8.270 nan 0.000 0.502 128 R N -0.021 120.623 120.500 0.240 0.000 2.663 128 R HA 0.498 4.847 4.340 0.016 0.000 0.267 128 R C -1.597 174.879 176.300 0.292 0.000 1.038 128 R CA -0.442 55.789 56.100 0.219 0.000 0.886 128 R CB 1.474 31.789 30.300 0.025 0.000 1.249 128 R HN -0.063 nan 8.270 nan 0.000 0.463 129 I N 2.209 122.903 120.570 0.206 0.000 2.619 129 I HA 0.402 4.582 4.170 0.016 0.000 0.292 129 I C -0.619 175.586 176.117 0.148 0.000 1.100 129 I CA -0.878 60.516 61.300 0.158 0.000 1.043 129 I CB 2.558 40.575 38.000 0.028 0.000 1.239 129 I HN 0.765 nan 8.210 nan 0.000 0.420 130 T N 0.600 115.253 114.554 0.166 0.000 2.900 130 T HA 0.792 5.152 4.350 0.016 0.000 0.295 130 T C -0.592 174.150 174.700 0.071 0.000 1.044 130 T CA -0.790 61.389 62.100 0.130 0.000 0.995 130 T CB 2.382 71.365 68.868 0.192 0.000 1.072 130 T HN 0.713 nan 8.240 nan 0.000 0.473 131 T N 0.202 114.782 114.554 0.043 0.000 2.827 131 T HA 0.309 4.668 4.350 0.016 0.000 0.328 131 T C -0.408 174.288 174.700 -0.006 0.000 1.598 131 T CA -0.486 61.620 62.100 0.010 0.000 1.043 131 T CB 1.555 70.418 68.868 -0.008 0.000 1.447 131 T HN 0.520 nan 8.240 nan 0.000 0.491 132 D N 1.530 121.915 120.400 -0.025 0.000 2.178 132 D HA 0.086 4.736 4.640 0.016 0.000 0.201 132 D C 0.396 176.687 176.300 -0.014 0.000 0.980 132 D CA 1.348 55.320 54.000 -0.046 0.000 0.842 132 D CB 0.167 40.940 40.800 -0.046 0.000 0.948 132 D HN 0.465 nan 8.370 nan 0.000 0.472 133 N N -0.955 117.733 118.700 -0.020 0.000 2.405 133 N HA 0.576 5.325 4.740 0.016 0.000 0.274 133 N C -1.281 174.176 175.510 -0.089 0.000 1.170 133 N CA -0.414 52.607 53.050 -0.049 0.000 0.848 133 N CB 2.693 41.168 38.487 -0.019 0.000 1.629 133 N HN -0.025 nan 8.380 nan 0.000 0.481 134 A N 0.935 123.673 122.820 -0.138 0.000 2.602 134 A HA 0.739 5.068 4.320 0.016 0.000 0.290 134 A C -1.795 175.714 177.584 -0.126 0.000 1.114 134 A CA -0.560 51.408 52.037 -0.115 0.000 0.683 134 A CB 1.751 20.698 19.000 -0.089 0.000 1.281 134 A HN 0.496 nan 8.150 nan 0.000 0.416 135 Q N -0.027 119.726 119.800 -0.078 0.000 2.323 135 Q HA 0.742 5.092 4.340 0.016 0.000 0.271 135 Q C -1.274 174.705 176.000 -0.035 0.000 1.048 135 Q CA 0.036 55.842 55.803 0.004 0.000 0.792 135 Q CB 2.273 31.040 28.738 0.048 0.000 1.280 135 Q HN 0.602 nan 8.270 nan 0.000 0.441 136 I N 1.426 121.962 120.570 -0.056 0.000 2.465 136 I HA 0.388 4.568 4.170 0.016 0.000 0.291 136 I C -0.540 175.508 176.117 -0.115 0.000 1.014 136 I CA -1.038 60.196 61.300 -0.110 0.000 1.093 136 I CB 1.885 39.787 38.000 -0.163 0.000 1.267 136 I HN 0.551 nan 8.210 nan 0.000 0.431 137 N N 6.374 125.012 118.700 -0.104 0.000 2.422 137 N HA 0.255 5.004 4.740 0.016 0.000 0.264 137 N C 0.442 175.864 175.510 -0.147 0.000 1.063 137 N CA -0.135 52.853 53.050 -0.104 0.000 0.959 137 N CB 1.495 39.946 38.487 -0.061 0.000 1.087 137 N HN 0.643 nan 8.380 nan 0.000 0.483 138 L N 3.160 124.263 121.223 -0.200 0.000 2.395 138 L HA -0.025 4.325 4.340 0.016 0.000 0.218 138 L C 1.859 178.647 176.870 -0.136 0.000 1.130 138 L CA 0.347 54.987 54.840 -0.333 0.000 0.826 138 L CB 0.138 41.831 42.059 -0.609 0.000 0.941 138 L HN 0.390 nan 8.230 nan 0.000 0.451 139 V N -0.718 119.173 119.914 -0.039 0.000 2.446 139 V HA -0.152 3.977 4.120 0.016 0.000 0.244 139 V C 2.426 178.529 176.094 0.014 0.000 1.039 139 V CA 2.165 64.482 62.300 0.029 0.000 1.045 139 V CB -0.360 31.481 31.823 0.031 0.000 0.681 139 V HN 0.614 nan 8.190 nan 0.000 0.459 140 T N -4.125 110.420 114.554 -0.015 0.000 2.990 140 T HA 0.103 4.463 4.350 0.016 0.000 0.250 140 T C 0.989 175.673 174.700 -0.025 0.000 1.041 140 T CA 0.407 62.502 62.100 -0.009 0.000 1.010 140 T CB 0.242 69.102 68.868 -0.014 0.000 1.003 140 T HN 0.425 nan 8.240 nan 0.000 0.499 141 Q N 0.738 120.505 119.800 -0.055 0.000 2.465 141 Q HA -0.125 4.225 4.340 0.016 0.000 0.248 141 Q C -1.159 174.778 176.000 -0.105 0.000 0.819 141 Q CA 0.655 56.406 55.803 -0.087 0.000 1.219 141 Q CB -1.580 27.128 28.738 -0.050 0.000 1.472 141 Q HN 0.640 nan 8.270 nan 0.000 0.630 142 D N 0.414 120.765 120.400 -0.082 0.000 2.423 142 D HA 0.225 4.875 4.640 0.016 0.000 0.238 142 D C 0.186 176.423 176.300 -0.105 0.000 1.142 142 D CA 0.521 54.471 54.000 -0.082 0.000 0.884 142 D CB 1.101 41.869 40.800 -0.053 0.000 1.199 142 D HN -0.075 nan 8.370 nan 0.000 0.438 143 V N 1.075 120.922 119.914 -0.112 0.000 2.841 143 V HA 0.564 4.694 4.120 0.016 0.000 0.310 143 V C 0.168 176.207 176.094 -0.091 0.000 1.090 143 V CA -0.770 61.458 62.300 -0.121 0.000 0.930 143 V CB 2.244 33.963 31.823 -0.174 0.000 1.014 143 V HN 0.788 nan 8.190 nan 0.000 0.425 144 T N -0.428 114.079 114.554 -0.079 0.000 2.900 144 T HA 0.807 5.167 4.350 0.016 0.000 0.303 144 T C -0.700 173.959 174.700 -0.069 0.000 1.142 144 T CA -0.788 61.273 62.100 -0.065 0.000 1.007 144 T CB 1.936 70.772 68.868 -0.052 0.000 1.156 144 T HN 0.854 nan 8.240 nan 0.000 0.490 145 S N -0.177 115.487 115.700 -0.060 0.000 2.546 145 S HA 0.540 5.019 4.470 0.016 0.000 0.274 145 S C -0.715 173.857 174.600 -0.047 0.000 1.121 145 S CA -0.612 57.553 58.200 -0.058 0.000 0.887 145 S CB 1.890 65.059 63.200 -0.051 0.000 1.094 145 S HN 0.732 nan 8.310 nan 0.000 0.474 146 E N 1.623 121.796 120.200 -0.046 0.000 2.501 146 E HA 0.333 4.693 4.350 0.016 0.000 0.200 146 E C -0.540 176.043 176.600 -0.028 0.000 1.016 146 E CA -0.029 56.349 56.400 -0.037 0.000 0.921 146 E CB 0.331 30.008 29.700 -0.039 0.000 1.034 146 E HN 0.533 nan 8.360 nan 0.000 0.468 147 D N -0.448 119.936 120.400 -0.027 0.000 2.487 147 D HA 0.234 4.884 4.640 0.016 0.000 0.262 147 D C 0.206 176.493 176.300 -0.021 0.000 1.130 147 D CA -0.773 53.215 54.000 -0.021 0.000 1.038 147 D CB 1.046 41.834 40.800 -0.019 0.000 1.142 147 D HN -0.018 nan 8.370 nan 0.000 0.575 148 L N 0.598 121.811 121.223 -0.018 0.000 2.514 148 L HA 0.055 4.405 4.340 0.016 0.000 0.280 148 L C -0.488 176.372 176.870 -0.017 0.000 1.223 148 L CA 0.521 55.350 54.840 -0.018 0.000 0.864 148 L CB 0.395 42.445 42.059 -0.014 0.000 1.118 148 L HN 0.009 nan 8.230 nan 0.000 0.494 149 V N 2.331 122.233 119.914 -0.020 0.000 2.925 149 V HA 0.505 4.634 4.120 0.016 0.000 0.311 149 V C -0.420 175.654 176.094 -0.033 0.000 1.104 149 V CA -0.683 61.606 62.300 -0.018 0.000 0.954 149 V CB 2.441 34.251 31.823 -0.023 0.000 1.022 149 V HN 0.739 nan 8.190 nan 0.000 0.427 150 T N 4.653 119.187 114.554 -0.033 0.000 2.841 150 T HA 0.631 4.991 4.350 0.016 0.000 0.285 150 T C -0.699 173.935 174.700 -0.110 0.000 0.991 150 T CA -0.352 61.672 62.100 -0.127 0.000 0.966 150 T CB 1.059 69.800 68.868 -0.213 0.000 0.962 150 T HN 0.387 nan 8.240 nan 0.000 0.438 151 L N 3.840 124.974 121.223 -0.148 0.000 2.280 151 L HA 0.473 4.822 4.340 0.016 0.000 0.287 151 L C -0.936 175.857 176.870 -0.129 0.000 1.023 151 L CA -0.962 53.845 54.840 -0.054 0.000 0.819 151 L CB 0.609 42.654 42.059 -0.023 0.000 1.212 151 L HN 0.670 nan 8.230 nan 0.000 0.420 152 Y N 1.877 122.192 120.300 0.027 0.000 2.367 152 Y HA 0.512 5.073 4.550 0.017 0.000 0.342 152 Y C 0.966 176.859 175.900 -0.013 0.000 0.979 152 Y CA -0.350 57.762 58.100 0.020 0.000 1.161 152 Y CB 1.577 40.057 38.460 0.032 0.000 1.155 152 Y HN 0.618 nan 8.280 nan 0.000 0.503 153 G N 0.866 109.684 108.800 0.030 0.000 2.753 153 G HA2 0.265 4.235 3.960 0.016 0.000 0.285 153 G HA3 0.265 4.235 3.960 0.016 0.000 0.285 153 G C 0.534 175.406 174.900 -0.047 0.000 1.344 153 G CA -0.617 44.439 45.100 -0.073 0.000 1.050 153 G HN 0.495 nan 8.290 nan 0.000 0.532 154 T N -0.413 114.092 114.554 -0.082 0.000 2.904 154 T HA -0.055 4.305 4.350 0.016 0.000 0.267 154 T C 2.408 177.089 174.700 -0.031 0.000 1.059 154 T CA 2.111 64.185 62.100 -0.043 0.000 1.137 154 T CB -0.174 68.667 68.868 -0.044 0.000 0.879 154 T HN 0.684 nan 8.240 nan 0.000 0.467 155 T N -0.587 113.914 114.554 -0.088 0.000 2.985 155 T HA 0.452 4.812 4.350 0.016 0.000 0.254 155 T C 0.079 174.903 174.700 0.207 0.000 1.021 155 T CA -0.544 61.576 62.100 0.033 0.000 0.957 155 T CB -0.071 68.835 68.868 0.063 0.000 1.047 155 T HN 0.414 nan 8.240 nan 0.000 0.511 156 F N -0.680 119.329 119.950 0.099 0.000 2.842 156 F HA 0.697 5.234 4.527 0.016 0.000 0.319 156 F C -2.065 173.796 175.800 0.102 0.000 1.159 156 F CA -1.617 56.468 58.000 0.143 0.000 0.902 156 F CB 0.369 39.545 39.000 0.294 0.000 1.311 156 F HN -0.236 nan 8.300 nan 0.000 0.453 157 N N 0.455 119.369 118.700 0.356 0.000 2.402 157 N HA 0.766 5.516 4.740 0.016 0.000 0.294 157 N C -1.535 174.078 175.510 0.172 0.000 1.203 157 N CA -0.789 52.326 53.050 0.108 0.000 0.838 157 N CB 2.040 40.462 38.487 -0.109 0.000 1.306 157 N HN 0.681 nan 8.380 nan 0.000 0.510 158 S N -0.499 115.203 115.700 0.003 0.000 2.541 158 S HA 0.652 5.132 4.470 0.016 0.000 0.271 158 S C -1.089 173.465 174.600 -0.077 0.000 1.133 158 S CA -0.557 57.656 58.200 0.021 0.000 0.876 158 S CB 1.807 65.070 63.200 0.106 0.000 1.105 158 S HN 0.439 nan 8.310 nan 0.000 0.470 159 S N 0.199 115.860 115.700 -0.066 0.000 2.549 159 S HA 0.960 5.440 4.470 0.016 0.000 0.280 159 S C -0.203 174.369 174.600 -0.047 0.000 1.109 159 S CA -0.482 57.676 58.200 -0.069 0.000 0.905 159 S CB 1.949 65.105 63.200 -0.073 0.000 1.081 159 S HN 1.103 nan 8.310 nan 0.000 0.477 160 G N 0.588 109.365 108.800 -0.038 0.000 2.488 160 G HA2 0.508 4.477 3.960 0.016 0.000 0.301 160 G HA3 0.508 4.477 3.960 0.016 0.000 0.301 160 G C -2.416 172.469 174.900 -0.026 0.000 1.339 160 G CA -0.658 44.424 45.100 -0.030 0.000 0.803 160 G HN 0.601 nan 8.290 nan 0.000 0.482 161 L N 0.986 122.195 121.223 -0.023 0.000 2.272 161 L HA 0.761 5.111 4.340 0.016 0.000 0.289 161 L C 0.397 177.255 176.870 -0.021 0.000 1.032 161 L CA -0.246 54.581 54.840 -0.021 0.000 0.810 161 L CB -0.253 41.795 42.059 -0.019 0.000 1.205 161 L HN 0.921 nan 8.230 nan 0.000 0.422 165 G N 1.343 110.101 108.800 -0.069 0.000 2.554 165 G HA2 0.339 4.309 3.960 0.016 0.000 0.306 165 G HA3 0.339 4.309 3.960 0.016 0.000 0.306 165 G C -1.936 172.903 174.900 -0.101 0.000 1.320 165 G CA -0.604 44.446 45.100 -0.084 0.000 0.800 165 G HN 0.541 nan 8.290 nan 0.000 0.481 166 N N -0.121 118.510 118.700 -0.116 0.000 2.455 166 N HA 0.202 4.952 4.740 0.016 0.000 0.285 166 N C 0.608 176.025 175.510 -0.155 0.000 1.080 166 N CA -0.542 52.441 53.050 -0.112 0.000 0.932 166 N CB 2.219 40.676 38.487 -0.052 0.000 1.610 166 N HN 0.325 nan 8.380 nan 0.000 0.493 167 L N 2.200 123.282 121.223 -0.236 0.000 2.291 167 L HA 0.055 4.405 4.340 0.016 0.000 0.214 167 L C 2.436 179.365 176.870 0.098 0.000 1.120 167 L CA 0.650 55.284 54.840 -0.344 0.000 0.799 167 L CB -0.073 41.651 42.059 -0.558 0.000 0.925 167 L HN 0.518 nan 8.230 nan 0.000 0.446 168 R N 0.443 120.985 120.500 0.071 0.000 2.080 168 R HA -0.099 4.250 4.340 0.016 0.000 0.222 168 R C 2.439 178.813 176.300 0.123 0.000 1.107 168 R CA 1.501 57.676 56.100 0.126 0.000 0.980 168 R CB 0.013 30.358 30.300 0.077 0.000 0.879 168 R HN 0.353 nan 8.270 nan 0.000 0.439 169 S N 0.045 115.793 115.700 0.079 0.000 2.496 169 S HA 0.082 4.562 4.470 0.016 0.000 0.224 169 S C 0.451 175.117 174.600 0.111 0.000 0.996 169 S CA 0.472 58.717 58.200 0.075 0.000 0.927 169 S CB 0.116 63.341 63.200 0.041 0.000 0.774 169 S HN 0.395 nan 8.310 nan 0.000 0.524 170 K N 0.104 120.595 120.400 0.152 0.000 3.339 170 K HA -0.149 4.180 4.320 0.016 0.000 0.299 170 K C -1.001 175.676 176.600 0.128 0.000 1.270 170 K CA 0.736 57.179 56.287 0.259 0.000 0.875 170 K CB -2.486 30.221 32.500 0.346 0.000 1.298 170 K HN 0.619 nan 8.250 nan 0.000 0.485 171 N N 0.121 118.846 118.700 0.042 0.000 2.456 171 N HA 0.676 5.426 4.740 0.016 0.000 0.296 171 N C -0.922 174.573 175.510 -0.025 0.000 1.102 171 N CA -0.208 52.852 53.050 0.016 0.000 0.924 171 N CB 1.736 40.232 38.487 0.013 0.000 1.186 171 N HN 0.295 nan 8.380 nan 0.000 0.492 172 A N 1.158 123.968 122.820 -0.018 0.000 2.517 172 A HA 0.472 4.802 4.320 0.016 0.000 0.297 172 A C -1.543 176.033 177.584 -0.012 0.000 1.050 172 A CA -0.808 51.208 52.037 -0.035 0.000 0.694 172 A CB 1.141 20.110 19.000 -0.053 0.000 1.277 172 A HN 0.756 nan 8.150 nan 0.000 0.400 173 E N 2.378 122.570 120.200 -0.013 0.000 2.293 173 E HA 0.695 5.055 4.350 0.016 0.000 0.270 173 E C -1.449 175.148 176.600 -0.006 0.000 0.879 173 E CA -0.845 55.555 56.400 0.001 0.000 0.756 173 E CB 1.657 31.360 29.700 0.007 0.000 1.208 173 E HN 0.508 nan 8.360 nan 0.000 0.428 174 L N 3.302 124.527 121.223 0.002 0.000 2.375 174 L HA 0.318 4.668 4.340 0.016 0.000 0.271 174 L C 0.945 177.812 176.870 -0.005 0.000 1.107 174 L CA -0.397 54.440 54.840 -0.006 0.000 0.806 174 L CB 0.675 42.732 42.059 -0.003 0.000 1.146 174 L HN 0.704 nan 8.230 nan 0.000 0.447 175 I N 0.175 120.739 120.570 -0.011 0.000 2.556 175 I HA 0.040 4.219 4.170 0.016 0.000 0.251 175 I C 0.392 176.503 176.117 -0.010 0.000 1.105 175 I CA 0.772 62.066 61.300 -0.010 0.000 1.436 175 I CB 0.267 38.259 38.000 -0.013 0.000 1.139 175 I HN 0.647 nan 8.210 nan 0.000 0.438 176 E N -0.003 120.189 120.200 -0.013 0.000 2.369 176 E HA 0.421 4.780 4.350 0.016 0.000 0.270 176 E C -0.748 175.841 176.600 -0.019 0.000 0.909 176 E CA -0.925 55.466 56.400 -0.015 0.000 0.775 176 E CB 1.718 31.410 29.700 -0.015 0.000 1.270 176 E HN -0.050 nan 8.360 nan 0.000 0.445 177 K N -0.143 120.244 120.400 -0.021 0.000 3.125 177 K HA -0.141 4.189 4.320 0.016 0.000 0.268 177 K C -0.886 175.694 176.600 -0.034 0.000 1.078 177 K CA 0.085 56.356 56.287 -0.026 0.000 0.775 177 K CB -1.439 31.047 32.500 -0.024 0.000 1.253 177 K HN 0.253 nan 8.250 nan 0.000 0.486 178 V N 1.223 121.117 119.914 -0.034 0.000 2.488 178 V HA 0.224 4.354 4.120 0.016 0.000 0.277 178 V C 0.755 176.809 176.094 -0.066 0.000 1.046 178 V CA -0.010 62.267 62.300 -0.038 0.000 0.986 178 V CB 1.150 32.960 31.823 -0.021 0.000 0.989 178 V HN 0.212 nan 8.190 nan 0.000 0.475 179 R N 2.517 122.968 120.500 -0.082 0.000 2.637 179 R HA 0.678 5.028 4.340 0.016 0.000 0.291 179 R C -0.094 176.105 176.300 -0.167 0.000 0.963 179 R CA -0.559 55.464 56.100 -0.129 0.000 0.901 179 R CB 2.263 32.499 30.300 -0.106 0.000 1.160 179 R HN 0.853 nan 8.270 nan 0.000 0.457 180 T N -2.276 112.092 114.554 -0.309 0.000 2.950 180 T HA 0.159 4.519 4.350 0.016 0.000 0.288 180 T C 1.166 175.654 174.700 -0.352 0.000 1.035 180 T CA -0.671 61.197 62.100 -0.388 0.000 1.028 180 T CB 1.701 70.002 68.868 -0.944 0.000 1.109 180 T HN 0.552 nan 8.240 nan 0.000 0.514 181 S N 0.165 115.771 115.700 -0.156 0.000 2.515 181 S HA -0.091 4.389 4.470 0.016 0.000 0.231 181 S C 1.458 176.039 174.600 -0.033 0.000 0.987 181 S CA 0.472 58.646 58.200 -0.042 0.000 0.936 181 S CB -1.064 62.192 63.200 0.093 0.000 0.766 181 S HN 0.915 nan 8.310 nan 0.000 0.528 182 Y N 0.269 120.529 120.300 -0.067 0.000 2.462 182 Y HA 0.533 5.092 4.550 0.016 0.000 0.261 182 Y C 0.423 176.275 175.900 -0.080 0.000 1.146 182 Y CA -1.307 56.749 58.100 -0.074 0.000 1.283 182 Y CB -0.719 37.670 38.460 -0.119 0.000 1.090 182 Y HN 0.106 nan 8.280 nan 0.000 0.526 183 E N 2.972 122.945 120.200 -0.378 0.000 2.413 183 E HA 0.251 4.610 4.350 0.016 0.000 0.263 183 E C 0.533 177.082 176.600 -0.084 0.000 1.015 183 E CA 0.874 57.133 56.400 -0.236 0.000 0.916 183 E CB 0.516 30.034 29.700 -0.302 0.000 0.947 183 E HN 0.462 nan 8.360 nan 0.000 0.440 184 I N 0.000 120.545 120.570 -0.042 0.000 2.984 184 I HA 0.000 4.180 4.170 0.016 0.000 0.288 184 I CA 0.000 61.290 61.300 -0.016 0.000 1.566 184 I CB 0.000 37.985 38.000 -0.025 0.000 1.214 184 I HN 0.000 nan 8.210 nan 0.000 0.494