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 1a3z_1_A DATA FIRST_RESID 6 DATA SEQUENCE TWKEATLPQV KAMLEKDDGK VSGDTVTYSG KTVHVVAAAV LPGFPFPSFE DATA SEQUENCE VHDKKNPTLE IPAGATVDVT FINTNKGFGH SFDITKKGPP YAVMPVIDPI DATA SEQUENCE VAGTGFSPVP KDGKFGYTDF TWHPTAGTYY YVCQIPGHAA TGMFGKIVVK 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.460 174.700 -0.400 0.000 1.109 6 T CA 0.000 61.930 62.100 -0.284 0.000 1.349 6 T CB 0.000 68.805 68.868 -0.105 0.000 0.612 7 W N 1.283 122.551 121.300 -0.053 0.000 2.390 7 W HA 0.702 5.492 4.660 0.218 0.000 0.312 7 W C 0.518 176.930 176.519 -0.178 0.000 1.123 7 W CA -0.483 56.806 57.345 -0.093 0.000 1.202 7 W CB 1.238 30.682 29.460 -0.026 0.000 1.251 7 W HN 0.476 nan 8.180 nan 0.000 0.511 8 K N 1.669 122.031 120.400 -0.063 0.000 2.346 8 K HA 0.464 4.917 4.320 0.221 0.000 0.238 8 K C -0.532 175.994 176.600 -0.123 0.000 1.039 8 K CA -0.996 55.132 56.287 -0.264 0.000 0.861 8 K CB 1.816 33.906 32.500 -0.683 0.000 1.278 8 K HN 0.243 nan 8.250 nan 0.000 0.460 9 E N 0.211 120.439 120.200 0.048 0.000 2.288 9 E HA 0.638 5.121 4.350 0.221 0.000 0.268 9 E C -1.405 175.398 176.600 0.337 0.000 0.885 9 E CA -0.875 55.645 56.400 0.200 0.000 0.767 9 E CB 2.224 31.981 29.700 0.096 0.000 1.220 9 E HN 0.640 nan 8.360 nan 0.000 0.427 10 A N 1.070 124.095 122.820 0.341 0.000 2.539 10 A HA 0.653 5.106 4.320 0.221 0.000 0.296 10 A C -0.143 177.572 177.584 0.219 0.000 1.073 10 A CA -0.690 51.501 52.037 0.257 0.000 0.700 10 A CB 1.334 20.439 19.000 0.175 0.000 1.296 10 A HN 0.577 nan 8.150 nan 0.000 0.405 11 T N -0.410 114.237 114.554 0.154 0.000 2.874 11 T HA 0.413 4.896 4.350 0.221 0.000 0.281 11 T C 1.218 176.050 174.700 0.220 0.000 0.994 11 T CA -0.029 62.163 62.100 0.152 0.000 1.015 11 T CB 0.640 69.557 68.868 0.082 0.000 1.028 11 T HN 0.884 nan 8.240 nan 0.000 0.523 12 L N 1.813 123.201 121.223 0.275 0.000 2.043 12 L HA 0.017 4.490 4.340 0.221 0.000 0.212 12 L C -0.505 176.409 176.870 0.074 0.000 1.075 12 L CA 1.799 56.773 54.840 0.223 0.000 0.752 12 L CB -1.031 41.165 42.059 0.228 0.000 0.891 12 L HN 0.629 nan 8.230 nan 0.000 0.432 13 P HA -0.197 nan 4.420 nan 0.000 0.218 13 P C 1.212 178.508 177.300 -0.006 0.000 1.149 13 P CA 1.462 64.573 63.100 0.018 0.000 0.817 13 P CB -0.034 31.679 31.700 0.021 0.000 0.785 14 Q N -0.381 119.421 119.800 0.004 0.000 2.049 14 Q HA -0.061 4.412 4.340 0.221 0.000 0.198 14 Q C 2.391 178.336 176.000 -0.092 0.000 0.971 14 Q CA 1.109 56.890 55.803 -0.036 0.000 0.833 14 Q CB -0.734 27.997 28.738 -0.012 0.000 0.896 14 Q HN 0.063 nan 8.270 nan 0.000 0.434 15 V N 1.406 121.274 119.914 -0.077 0.000 2.252 15 V HA -0.315 3.937 4.120 0.221 0.000 0.249 15 V C 2.131 178.139 176.094 -0.144 0.000 1.056 15 V CA 2.060 64.270 62.300 -0.149 0.000 1.022 15 V CB -0.442 31.265 31.823 -0.193 0.000 0.641 15 V HN 0.256 nan 8.190 nan 0.000 0.445 16 K N 0.006 120.344 120.400 -0.104 0.000 2.113 16 K HA -0.165 4.288 4.320 0.221 0.000 0.208 16 K C 2.106 178.653 176.600 -0.089 0.000 1.047 16 K CA 1.637 57.872 56.287 -0.087 0.000 0.928 16 K CB -0.538 31.931 32.500 -0.052 0.000 0.716 16 K HN 0.521 nan 8.250 nan 0.000 0.446 17 A N -0.068 122.699 122.820 -0.088 0.000 2.014 17 A HA -0.071 4.381 4.320 0.221 0.000 0.218 17 A C 1.983 179.497 177.584 -0.116 0.000 1.163 17 A CA 1.151 53.135 52.037 -0.088 0.000 0.652 17 A CB -0.297 18.659 19.000 -0.073 0.000 0.808 17 A HN 0.203 nan 8.150 nan 0.000 0.449 18 M N -0.674 118.837 119.600 -0.149 0.000 2.236 18 M HA 0.040 4.652 4.480 0.221 0.000 0.266 18 M C 1.872 178.078 176.300 -0.157 0.000 1.070 18 M CA 0.948 56.144 55.300 -0.175 0.000 1.137 18 M CB -0.379 32.070 32.600 -0.251 0.000 1.378 18 M HN 0.335 nan 8.290 nan 0.000 0.426 19 L N 0.147 121.279 121.223 -0.151 0.000 2.187 19 L HA -0.208 4.265 4.340 0.221 0.000 0.213 19 L C 1.663 178.431 176.870 -0.169 0.000 1.100 19 L CA 1.275 56.026 54.840 -0.148 0.000 0.765 19 L CB -0.558 41.421 42.059 -0.134 0.000 0.904 19 L HN 0.375 nan 8.230 nan 0.000 0.437 20 E N -0.683 119.427 120.200 -0.150 0.000 2.481 20 E HA -0.079 4.404 4.350 0.221 0.000 0.195 20 E C 1.419 177.935 176.600 -0.140 0.000 1.047 20 E CA 0.057 56.363 56.400 -0.156 0.000 0.867 20 E CB 0.226 29.862 29.700 -0.107 0.000 0.858 20 E HN 0.171 nan 8.360 nan 0.000 0.513 21 K N 1.116 121.438 120.400 -0.130 0.000 2.487 21 K HA 0.014 4.466 4.320 0.221 0.000 0.192 21 K C 0.201 176.766 176.600 -0.057 0.000 1.027 21 K CA 0.231 56.450 56.287 -0.113 0.000 1.054 21 K CB -0.132 32.279 32.500 -0.148 0.000 0.824 21 K HN 0.140 nan 8.250 nan 0.000 0.510 22 D N 2.701 123.067 120.400 -0.056 0.000 2.371 22 D HA -0.058 4.714 4.640 0.221 0.000 0.256 22 D C -0.128 176.288 176.300 0.193 0.000 1.193 22 D CA 0.087 54.140 54.000 0.088 0.000 0.881 22 D CB 0.886 41.717 40.800 0.052 0.000 1.143 22 D HN 0.111 nan 8.370 nan 0.000 0.473 23 D N 2.556 123.136 120.400 0.301 0.000 2.460 23 D HA 0.143 4.915 4.640 0.221 0.000 0.229 23 D C 0.690 177.108 176.300 0.197 0.000 1.170 23 D CA -0.596 53.557 54.000 0.256 0.000 0.827 23 D CB 0.050 40.978 40.800 0.213 0.000 0.973 23 D HN 0.298 nan 8.370 nan 0.000 0.496 24 G N -0.135 108.705 108.800 0.066 0.000 2.522 24 G HA2 0.472 4.564 3.960 0.221 0.000 0.304 24 G HA3 0.472 4.564 3.960 0.221 0.000 0.304 24 G C -0.590 174.028 174.900 -0.470 0.000 1.210 24 G CA -0.674 44.076 45.100 -0.584 0.000 0.960 24 G HN -0.014 nan 8.290 nan 0.000 0.497 25 K N -0.591 119.524 120.400 -0.476 0.000 2.221 25 K HA 0.494 4.946 4.320 0.221 0.000 0.258 25 K C -0.037 176.326 176.600 -0.396 0.000 0.944 25 K CA -0.582 55.478 56.287 -0.379 0.000 0.823 25 K CB 1.881 34.259 32.500 -0.204 0.000 1.113 25 K HN 0.499 nan 8.250 nan 0.000 0.431 26 V N -0.442 119.250 119.914 -0.370 0.000 2.617 26 V HA 0.808 5.060 4.120 0.221 0.000 0.298 26 V C -0.553 175.465 176.094 -0.128 0.000 1.048 26 V CA -0.276 61.881 62.300 -0.240 0.000 0.964 26 V CB 1.704 33.409 31.823 -0.196 0.000 1.004 26 V HN 0.613 nan 8.190 nan 0.000 0.466 27 S N 3.354 119.005 115.700 -0.082 0.000 2.706 27 S HA 0.672 5.275 4.470 0.221 0.000 0.270 27 S C 0.160 174.749 174.600 -0.019 0.000 1.163 27 S CA 0.695 58.868 58.200 -0.045 0.000 1.042 27 S CB 0.334 63.507 63.200 -0.045 0.000 1.079 27 S HN 2.771 nan 8.310 nan 0.000 0.474 28 G N 4.353 113.150 108.800 -0.005 0.000 2.566 28 G HA2 -0.260 3.833 3.960 0.221 0.000 0.280 28 G HA3 -0.260 3.833 3.960 0.221 0.000 0.280 28 G C -0.113 174.799 174.900 0.019 0.000 1.225 28 G CA 0.501 45.608 45.100 0.011 0.000 0.966 28 G HN 0.738 nan 8.290 nan 0.000 0.560 29 D N 1.062 121.481 120.400 0.032 0.000 2.881 29 D HA 0.493 5.266 4.640 0.221 0.000 0.240 29 D C 0.239 176.570 176.300 0.053 0.000 1.249 29 D CA 0.652 54.681 54.000 0.049 0.000 0.839 29 D CB -0.284 40.550 40.800 0.057 0.000 1.042 29 D HN 0.424 nan 8.370 nan 0.000 0.475 30 T N -0.424 114.146 114.554 0.028 0.000 2.921 30 T HA 0.401 4.883 4.350 0.221 0.000 0.297 30 T C -0.923 173.758 174.700 -0.032 0.000 1.013 30 T CA -0.544 61.571 62.100 0.025 0.000 0.990 30 T CB 1.608 70.489 68.868 0.021 0.000 1.023 30 T HN -0.222 nan 8.240 nan 0.000 0.447 31 V N 4.085 123.979 119.914 -0.034 0.000 2.384 31 V HA 0.519 4.771 4.120 0.221 0.000 0.287 31 V C 0.212 176.151 176.094 -0.258 0.000 1.020 31 V CA -0.750 61.431 62.300 -0.199 0.000 0.850 31 V CB 1.653 33.358 31.823 -0.198 0.000 0.987 31 V HN 0.944 nan 8.190 nan 0.000 0.436 32 T N 5.018 119.367 114.554 -0.341 0.000 2.771 32 T HA 0.636 5.118 4.350 0.221 0.000 0.281 32 T C -0.798 173.685 174.700 -0.361 0.000 0.982 32 T CA -0.164 61.799 62.100 -0.229 0.000 0.978 32 T CB 0.540 69.340 68.868 -0.113 0.000 0.930 32 T HN 0.436 nan 8.240 nan 0.000 0.447 33 Y N 1.438 121.740 120.300 0.003 0.000 2.457 33 Y HA 0.605 5.285 4.550 0.216 0.000 0.333 33 Y C 0.810 176.706 175.900 -0.006 0.000 1.119 33 Y CA -0.775 57.326 58.100 0.002 0.000 1.143 33 Y CB 1.743 40.205 38.460 0.004 0.000 1.230 33 Y HN 0.708 nan 8.280 nan 0.000 0.469 34 S N 0.540 116.329 115.700 0.148 0.000 2.533 34 S HA 0.913 5.515 4.470 0.221 0.000 0.271 34 S C -0.527 174.108 174.600 0.058 0.000 1.143 34 S CA -0.254 57.990 58.200 0.075 0.000 0.891 34 S CB 1.720 64.943 63.200 0.039 0.000 1.105 34 S HN 1.597 nan 8.310 nan 0.000 0.468 35 G N 0.749 109.567 108.800 0.030 0.000 2.354 35 G HA2 0.429 4.521 3.960 0.221 0.000 0.582 35 G HA3 0.429 4.521 3.960 0.221 0.000 0.582 35 G C 0.187 175.083 174.900 -0.007 0.000 1.316 35 G CA 0.270 45.380 45.100 0.016 0.000 0.995 35 G HN 1.344 nan 8.290 nan 0.000 0.573 36 K N -1.326 119.067 120.400 -0.011 0.000 2.057 36 K HA 0.438 4.891 4.320 0.221 0.000 0.206 36 K C 1.364 177.928 176.600 -0.060 0.000 1.050 36 K CA 2.443 58.714 56.287 -0.026 0.000 0.935 36 K CB -0.436 32.057 32.500 -0.012 0.000 0.715 36 K HN 1.566 nan 8.250 nan 0.000 0.439 37 T N 0.674 115.185 114.554 -0.073 0.000 2.848 37 T HA 0.531 5.014 4.350 0.221 0.000 0.285 37 T C -0.535 174.044 174.700 -0.202 0.000 0.995 37 T CA -0.163 61.839 62.100 -0.164 0.000 0.970 37 T CB 1.380 70.148 68.868 -0.167 0.000 0.976 37 T HN 0.565 nan 8.240 nan 0.000 0.441 38 V N 0.147 119.885 119.914 -0.294 0.000 2.715 38 V HA 0.651 4.903 4.120 0.221 0.000 0.310 38 V C -0.882 174.933 176.094 -0.465 0.000 1.054 38 V CA -0.898 61.257 62.300 -0.242 0.000 0.928 38 V CB 1.759 33.489 31.823 -0.155 0.000 1.007 38 V HN 0.908 nan 8.190 nan 0.000 0.437 39 H N 2.447 121.461 119.070 -0.093 0.000 2.638 39 H HA 0.583 5.271 4.556 0.220 0.000 0.317 39 H C -0.962 174.283 175.328 -0.139 0.000 1.006 39 H CA -0.384 55.589 56.048 -0.125 0.000 1.222 39 H CB 2.019 31.744 29.762 -0.062 0.000 1.419 39 H HN 0.602 nan 8.280 nan 0.000 0.489 40 V N 4.694 124.492 119.914 -0.193 0.000 2.394 40 V HA 0.173 4.426 4.120 0.221 0.000 0.282 40 V C 0.135 176.137 176.094 -0.152 0.000 1.031 40 V CA -0.628 61.544 62.300 -0.214 0.000 0.881 40 V CB 1.785 33.378 31.823 -0.385 0.000 0.982 40 V HN 0.455 nan 8.190 nan 0.000 0.451 41 V N 4.795 124.669 119.914 -0.067 0.000 2.380 41 V HA 0.768 5.020 4.120 0.221 0.000 0.286 41 V C 0.218 176.259 176.094 -0.087 0.000 1.015 41 V CA -0.453 61.787 62.300 -0.100 0.000 0.834 41 V CB 1.385 33.159 31.823 -0.083 0.000 1.009 41 V HN 0.954 nan 8.190 nan 0.000 0.428 42 A N 3.956 126.705 122.820 -0.118 0.000 2.340 42 A HA 1.018 5.471 4.320 0.221 0.000 0.331 42 A C -0.128 177.533 177.584 0.128 0.000 1.140 42 A CA -0.308 51.723 52.037 -0.010 0.000 0.801 42 A CB 1.745 20.674 19.000 -0.117 0.000 1.234 42 A HN 1.330 nan 8.150 nan 0.000 0.469 43 A N 0.467 123.386 122.820 0.165 0.000 2.386 43 A HA 0.768 5.220 4.320 0.221 0.000 0.311 43 A C -0.065 177.676 177.584 0.261 0.000 1.068 43 A CA -0.015 52.083 52.037 0.102 0.000 0.743 43 A CB 1.276 20.241 19.000 -0.059 0.000 1.258 43 A HN 2.206 nan 8.150 nan 0.000 0.429 44 A N 1.496 124.460 122.820 0.239 0.000 2.343 44 A HA 0.538 4.990 4.320 0.221 0.000 0.305 44 A C 0.316 177.888 177.584 -0.020 0.000 1.308 44 A CA 0.015 52.131 52.037 0.132 0.000 0.949 44 A CB -0.925 18.248 19.000 0.289 0.000 1.148 44 A HN 2.072 nan 8.150 nan 0.000 0.545 45 V N 3.559 123.406 119.914 -0.112 0.000 5.842 45 V HA -0.210 4.043 4.120 0.221 0.000 0.251 45 V C 0.558 176.695 176.094 0.073 0.000 0.667 45 V CA 0.503 62.797 62.300 -0.009 0.000 0.844 45 V CB -2.203 29.670 31.823 0.082 0.000 0.924 45 V HN 0.782 nan 8.190 nan 0.000 0.443 46 L N 5.245 126.486 121.223 0.031 0.000 2.473 46 L HA 0.304 4.777 4.340 0.221 0.000 0.268 46 L C -1.132 175.889 176.870 0.251 0.000 1.215 46 L CA -1.279 53.614 54.840 0.090 0.000 0.823 46 L CB 0.646 42.736 42.059 0.052 0.000 1.099 46 L HN 0.349 nan 8.230 nan 0.000 0.483 47 P HA 0.067 nan 4.420 nan 0.000 0.271 47 P C 0.513 177.899 177.300 0.145 0.000 1.220 47 P CA 0.566 63.757 63.100 0.151 0.000 0.768 47 P CB 1.144 32.899 31.700 0.092 0.000 0.848 48 G N 2.228 111.078 108.800 0.084 0.000 2.254 48 G HA2 -0.228 3.864 3.960 0.221 0.000 0.225 48 G HA3 -0.228 3.864 3.960 0.221 0.000 0.225 48 G C -0.105 174.717 174.900 -0.130 0.000 1.003 48 G CA -0.500 44.568 45.100 -0.053 0.000 0.622 48 G HN 0.422 nan 8.290 nan 0.000 0.507 49 F N 2.620 122.586 119.950 0.027 0.000 2.380 49 F HA 0.570 5.226 4.527 0.216 0.000 0.325 49 F C -1.290 174.528 175.800 0.030 0.000 1.136 49 F CA -1.805 56.208 58.000 0.022 0.000 1.171 49 F CB 0.503 39.513 39.000 0.017 0.000 1.230 49 F HN -0.118 nan 8.300 nan 0.000 0.554 50 P HA 0.017 nan 4.420 nan 0.000 0.269 50 P C -1.145 176.225 177.300 0.116 0.000 1.215 50 P CA -0.011 63.162 63.100 0.122 0.000 0.780 50 P CB 0.327 32.070 31.700 0.071 0.000 0.898 51 F N 3.303 123.220 119.950 -0.055 0.000 2.482 51 F HA 0.610 5.276 4.527 0.231 0.000 0.331 51 F C -2.441 173.249 175.800 -0.184 0.000 1.115 51 F CA -2.547 55.372 58.000 -0.135 0.000 0.955 51 F CB 1.258 40.191 39.000 -0.112 0.000 1.136 51 F HN 0.196 nan 8.300 nan 0.000 0.452 52 P HA 0.558 nan 4.420 nan 0.000 0.296 52 P C -1.687 175.181 177.300 -0.719 0.000 1.301 52 P CA -0.460 61.813 63.100 -1.378 0.000 0.862 52 P CB 1.899 32.472 31.700 -1.878 0.000 1.046 53 S N 0.844 116.160 115.700 -0.639 0.000 2.587 53 S HA 0.705 5.308 4.470 0.221 0.000 0.269 53 S C -1.529 172.799 174.600 -0.455 0.000 1.154 53 S CA -0.765 57.168 58.200 -0.444 0.000 0.824 53 S CB 0.600 63.686 63.200 -0.190 0.000 1.118 53 S HN 0.100 nan 8.310 nan 0.000 0.462 54 F N 0.945 120.875 119.950 -0.034 0.000 2.450 54 F HA 0.743 5.392 4.527 0.204 0.000 0.332 54 F C 0.338 176.129 175.800 -0.015 0.000 1.093 54 F CA -0.407 57.634 58.000 0.068 0.000 1.003 54 F CB 1.919 41.088 39.000 0.281 0.000 1.151 54 F HN 0.632 nan 8.300 nan 0.000 0.474 55 E N 1.243 121.514 120.200 0.118 0.000 2.210 55 E HA 0.705 5.187 4.350 0.221 0.000 0.266 55 E C -1.403 175.195 176.600 -0.004 0.000 0.883 55 E CA -0.519 55.812 56.400 -0.115 0.000 0.761 55 E CB 2.222 31.622 29.700 -0.500 0.000 1.156 55 E HN 0.270 nan 8.360 nan 0.000 0.412 56 V N 3.369 123.299 119.914 0.026 0.000 2.569 56 V HA 0.235 4.488 4.120 0.221 0.000 0.301 56 V C -0.317 175.859 176.094 0.137 0.000 1.044 56 V CA -0.719 61.626 62.300 0.075 0.000 0.874 56 V CB 1.384 33.274 31.823 0.112 0.000 1.002 56 V HN 0.968 nan 8.190 nan 0.000 0.424 57 H N 3.063 122.135 119.070 0.004 0.000 2.791 57 H HA -0.203 4.485 4.556 0.220 0.000 0.302 57 H C 0.948 176.277 175.328 0.003 0.000 1.198 57 H CA 1.060 57.110 56.048 0.003 0.000 1.145 57 H CB -0.684 29.078 29.762 -0.000 0.000 1.385 57 H HN 0.953 nan 8.280 nan 0.000 0.409 58 D N -1.710 118.716 120.400 0.044 0.000 3.079 58 D HA -0.176 4.596 4.640 0.221 0.000 0.214 58 D C -0.590 175.772 176.300 0.103 0.000 1.145 58 D CA 1.574 55.609 54.000 0.058 0.000 0.958 58 D CB -0.224 40.664 40.800 0.146 0.000 1.117 58 D HN 0.524 nan 8.370 nan 0.000 0.416 59 K N 0.571 121.007 120.400 0.060 0.000 2.203 59 K HA 0.373 4.825 4.320 0.221 0.000 0.251 59 K C 0.306 176.927 176.600 0.035 0.000 0.944 59 K CA -0.682 55.667 56.287 0.104 0.000 0.829 59 K CB 1.732 34.297 32.500 0.110 0.000 1.125 59 K HN 0.028 nan 8.250 nan 0.000 0.430 60 K N 2.351 122.814 120.400 0.106 0.000 2.297 60 K HA 0.042 4.494 4.320 0.221 0.000 0.286 60 K C -0.470 176.191 176.600 0.103 0.000 1.053 60 K CA -0.112 56.224 56.287 0.083 0.000 0.940 60 K CB 0.228 32.827 32.500 0.165 0.000 1.019 60 K HN 0.442 nan 8.250 nan 0.000 0.475 61 N N 2.917 121.707 118.700 0.150 0.000 2.700 61 N HA -0.153 4.719 4.740 0.221 0.000 0.265 61 N C -2.514 173.111 175.510 0.193 0.000 0.975 61 N CA 0.651 53.823 53.050 0.204 0.000 0.800 61 N CB -1.083 37.404 38.487 -0.001 0.000 0.908 61 N HN 0.563 nan 8.380 nan 0.000 0.551 62 P HA 0.155 nan 4.420 nan 0.000 0.276 62 P C -0.063 177.392 177.300 0.259 0.000 1.261 62 P CA -0.154 63.065 63.100 0.199 0.000 0.800 62 P CB 0.756 32.553 31.700 0.163 0.000 1.066 63 T N 1.488 116.154 114.554 0.187 0.000 2.771 63 T HA 0.391 4.874 4.350 0.221 0.000 0.291 63 T C 0.112 174.942 174.700 0.217 0.000 0.954 63 T CA -0.249 61.967 62.100 0.194 0.000 1.045 63 T CB -0.200 68.744 68.868 0.126 0.000 0.917 63 T HN 0.154 nan 8.240 nan 0.000 0.484 64 L N 3.637 125.035 121.223 0.291 0.000 2.289 64 L HA 0.466 4.939 4.340 0.221 0.000 0.285 64 L C 0.469 177.501 176.870 0.270 0.000 1.049 64 L CA -0.814 54.225 54.840 0.332 0.000 0.804 64 L CB 0.892 43.194 42.059 0.405 0.000 1.195 64 L HN 0.423 nan 8.230 nan 0.000 0.428 65 E N 5.144 125.497 120.200 0.255 0.000 2.073 65 E HA 0.474 4.956 4.350 0.221 0.000 0.269 65 E C -0.696 176.047 176.600 0.239 0.000 0.917 65 E CA -0.227 56.283 56.400 0.184 0.000 0.757 65 E CB 2.242 32.001 29.700 0.098 0.000 1.111 65 E HN 0.459 nan 8.360 nan 0.000 0.410 66 I N 4.387 125.061 120.570 0.172 0.000 2.404 66 I HA 0.253 4.556 4.170 0.221 0.000 0.293 66 I C -2.284 173.857 176.117 0.039 0.000 0.992 66 I CA -2.503 58.863 61.300 0.110 0.000 1.149 66 I CB 2.012 40.031 38.000 0.031 0.000 1.315 66 I HN 0.069 nan 8.210 nan 0.000 0.446 67 P HA 0.136 nan 4.420 nan 0.000 0.271 67 P C -0.503 176.771 177.300 -0.044 0.000 1.226 67 P CA -0.300 62.799 63.100 -0.003 0.000 0.765 67 P CB 0.646 32.348 31.700 0.002 0.000 0.835 68 A N 3.533 126.331 122.820 -0.038 0.000 2.531 68 A HA 0.405 4.857 4.320 0.221 0.000 0.236 68 A C 1.616 179.162 177.584 -0.063 0.000 1.062 68 A CA 0.880 52.882 52.037 -0.059 0.000 0.760 68 A CB -1.247 17.733 19.000 -0.034 0.000 0.995 68 A HN 0.873 nan 8.150 nan 0.000 0.501 69 G N 0.371 109.121 108.800 -0.084 0.000 2.225 69 G HA2 0.133 4.225 3.960 0.221 0.000 0.254 69 G HA3 0.133 4.225 3.960 0.221 0.000 0.254 69 G C 0.646 175.512 174.900 -0.056 0.000 0.988 69 G CA 0.598 45.664 45.100 -0.057 0.000 0.625 69 G HN 2.213 nan 8.290 nan 0.000 0.527 70 A N 0.041 122.804 122.820 -0.095 0.000 2.332 70 A HA 0.699 5.151 4.320 0.221 0.000 0.258 70 A C 0.603 178.082 177.584 -0.175 0.000 1.087 70 A CA 1.007 52.979 52.037 -0.108 0.000 0.802 70 A CB 0.466 19.400 19.000 -0.110 0.000 1.042 70 A HN 0.710 nan 8.150 nan 0.000 0.489 71 T N 1.476 115.915 114.554 -0.193 0.000 2.743 71 T HA 0.435 4.917 4.350 0.221 0.000 0.293 71 T C -0.278 174.203 174.700 -0.366 0.000 0.945 71 T CA -0.130 61.749 62.100 -0.370 0.000 1.030 71 T CB 0.599 69.314 68.868 -0.255 0.000 0.912 71 T HN 0.382 nan 8.240 nan 0.000 0.483 72 V N 4.655 124.333 119.914 -0.393 0.000 2.333 72 V HA 0.253 4.506 4.120 0.221 0.000 0.274 72 V C -0.145 175.758 176.094 -0.318 0.000 1.028 72 V CA -0.865 61.257 62.300 -0.297 0.000 0.851 72 V CB 1.046 32.806 31.823 -0.105 0.000 1.000 72 V HN 0.778 nan 8.190 nan 0.000 0.456 73 D N 4.170 124.330 120.400 -0.401 0.000 2.396 73 D HA 0.360 5.133 4.640 0.221 0.000 0.225 73 D C -0.285 175.783 176.300 -0.387 0.000 1.121 73 D CA 0.041 53.820 54.000 -0.367 0.000 0.853 73 D CB 1.886 42.472 40.800 -0.357 0.000 1.043 73 D HN 0.264 nan 8.370 nan 0.000 0.500 74 V N 2.728 122.275 119.914 -0.611 0.000 2.394 74 V HA 0.362 4.614 4.120 0.221 0.000 0.282 74 V C 0.551 176.317 176.094 -0.548 0.000 1.031 74 V CA -0.358 61.493 62.300 -0.747 0.000 0.881 74 V CB 1.777 32.758 31.823 -1.404 0.000 0.982 74 V HN 0.420 nan 8.190 nan 0.000 0.451 75 T N 6.110 120.476 114.554 -0.314 0.000 2.786 75 T HA 0.511 4.994 4.350 0.221 0.000 0.283 75 T C -0.906 173.754 174.700 -0.067 0.000 0.992 75 T CA -0.153 61.879 62.100 -0.114 0.000 0.954 75 T CB 0.696 69.525 68.868 -0.064 0.000 0.934 75 T HN 0.435 nan 8.240 nan 0.000 0.440 76 F N 5.007 124.892 119.950 -0.109 0.000 2.444 76 F HA 0.717 5.378 4.527 0.222 0.000 0.342 76 F C -1.216 174.699 175.800 0.192 0.000 1.121 76 F CA -1.796 56.164 58.000 -0.067 0.000 0.997 76 F CB 0.613 39.576 39.000 -0.062 0.000 1.130 76 F HN 0.423 nan 8.300 nan 0.000 0.454 77 I N 5.452 125.731 120.570 -0.485 0.000 2.418 77 I HA 0.247 4.550 4.170 0.221 0.000 0.287 77 I C -0.732 175.050 176.117 -0.558 0.000 1.008 77 I CA -0.917 60.160 61.300 -0.372 0.000 1.104 77 I CB 1.725 39.616 38.000 -0.181 0.000 1.264 77 I HN 0.490 nan 8.210 nan 0.000 0.438 78 N N 4.240 122.715 118.700 -0.376 0.000 2.521 78 N HA 0.139 5.012 4.740 0.221 0.000 0.236 78 N C 0.616 176.177 175.510 0.084 0.000 1.067 78 N CA -0.331 52.653 53.050 -0.109 0.000 0.939 78 N CB 0.758 39.267 38.487 0.037 0.000 1.201 78 N HN 0.682 nan 8.380 nan 0.000 0.511 79 T N -0.547 114.017 114.554 0.016 0.000 3.163 79 T HA 0.136 4.619 4.350 0.221 0.000 0.252 79 T C 0.459 175.259 174.700 0.167 0.000 1.056 79 T CA -0.412 61.641 62.100 -0.078 0.000 0.947 79 T CB -0.490 68.173 68.868 -0.342 0.000 1.016 79 T HN 0.441 nan 8.240 nan 0.000 0.554 80 N N 1.661 120.539 118.700 0.298 0.000 2.439 80 N HA 0.225 5.098 4.740 0.221 0.000 0.249 80 N C -0.805 174.921 175.510 0.359 0.000 1.003 80 N CA -0.520 52.763 53.050 0.389 0.000 0.942 80 N CB 0.625 39.488 38.487 0.627 0.000 1.115 80 N HN 0.140 nan 8.380 nan 0.000 0.505 81 K N 1.531 122.102 120.400 0.285 0.000 2.448 81 K HA 0.122 4.575 4.320 0.221 0.000 0.278 81 K C 1.047 177.699 176.600 0.087 0.000 1.009 81 K CA 1.155 57.541 56.287 0.165 0.000 0.995 81 K CB 0.614 33.187 32.500 0.121 0.000 0.917 81 K HN 0.777 nan 8.250 nan 0.000 0.481 82 G N 2.132 110.883 108.800 -0.082 0.000 2.217 82 G HA2 -0.260 3.832 3.960 0.221 0.000 0.246 82 G HA3 -0.260 3.832 3.960 0.221 0.000 0.246 82 G C -0.305 174.159 174.900 -0.727 0.000 0.990 82 G CA -0.262 44.601 45.100 -0.396 0.000 0.627 82 G HN 0.442 nan 8.290 nan 0.000 0.522 83 F N 0.112 120.039 119.950 -0.039 0.000 2.565 83 F HA 0.640 5.303 4.527 0.228 0.000 0.313 83 F C 0.702 176.362 175.800 -0.233 0.000 1.091 83 F CA -0.360 57.542 58.000 -0.163 0.000 0.915 83 F CB 2.296 41.160 39.000 -0.227 0.000 1.208 83 F HN 0.176 nan 8.300 nan 0.000 0.453 84 G N 2.087 110.868 108.800 -0.030 0.000 3.964 84 G HA2 0.187 4.280 3.960 0.221 0.000 0.289 84 G HA3 0.187 4.280 3.960 0.221 0.000 0.289 84 G C -0.250 174.770 174.900 0.200 0.000 1.176 84 G CA -0.373 44.746 45.100 0.032 0.000 1.553 84 G HN 0.570 nan 8.290 nan 0.000 0.588 85 H N 0.770 120.098 119.070 0.429 0.000 2.913 85 H HA 0.163 4.854 4.556 0.225 0.000 0.365 85 H C 0.856 176.586 175.328 0.670 0.000 1.155 85 H CA 0.954 57.315 56.048 0.522 0.000 1.417 85 H CB 1.235 31.304 29.762 0.512 0.000 1.386 85 H HN 0.513 nan 8.280 nan 0.000 0.614 86 S N 0.844 116.969 115.700 0.708 0.000 2.677 86 S HA 0.562 5.164 4.470 0.221 0.000 0.304 86 S C -0.918 173.825 174.600 0.239 0.000 1.108 86 S CA -0.924 57.557 58.200 0.469 0.000 0.944 86 S CB 1.992 65.322 63.200 0.217 0.000 1.127 86 S HN 0.489 nan 8.310 nan 0.000 0.511 87 F N 1.429 121.196 119.950 -0.305 0.000 2.810 87 F HA 0.458 5.121 4.527 0.228 0.000 0.373 87 F C -1.532 174.040 175.800 -0.381 0.000 1.174 87 F CA -0.552 57.118 58.000 -0.549 0.000 1.141 87 F CB 0.844 39.130 39.000 -1.191 0.000 1.420 87 F HN 0.601 nan 8.300 nan 0.000 0.518 88 D N 6.688 126.856 120.400 -0.387 0.000 2.375 88 D HA 0.427 5.199 4.640 0.221 0.000 0.247 88 D C -0.138 175.927 176.300 -0.392 0.000 1.061 88 D CA -0.149 53.644 54.000 -0.345 0.000 0.834 88 D CB 2.880 43.534 40.800 -0.242 0.000 1.247 88 D HN 0.369 nan 8.370 nan 0.000 0.489 89 I N 1.224 121.570 120.570 -0.374 0.000 2.331 89 I HA 0.240 4.543 4.170 0.221 0.000 0.292 89 I C 0.787 176.826 176.117 -0.130 0.000 0.998 89 I CA -0.099 61.010 61.300 -0.318 0.000 1.267 89 I CB 1.678 39.325 38.000 -0.587 0.000 1.386 89 I HN 0.130 nan 8.210 nan 0.000 0.476 90 T N 3.932 118.505 114.554 0.031 0.000 2.838 90 T HA 0.373 4.855 4.350 0.221 0.000 0.292 90 T C 0.454 175.333 174.700 0.298 0.000 1.113 90 T CA -0.535 61.647 62.100 0.137 0.000 1.008 90 T CB 1.999 70.920 68.868 0.089 0.000 1.259 90 T HN 0.637 nan 8.240 nan 0.000 0.520 91 K N -0.065 120.488 120.400 0.256 0.000 2.348 91 K HA 0.233 4.686 4.320 0.221 0.000 0.194 91 K C 0.433 177.175 176.600 0.237 0.000 1.052 91 K CA -0.017 56.407 56.287 0.229 0.000 1.004 91 K CB 0.276 32.854 32.500 0.129 0.000 0.873 91 K HN 0.371 nan 8.250 nan 0.000 0.523 92 K N 0.921 121.424 120.400 0.173 0.000 2.368 92 K HA 0.116 4.568 4.320 0.221 0.000 0.282 92 K C -0.009 176.540 176.600 -0.086 0.000 1.035 92 K CA -0.193 56.125 56.287 0.051 0.000 0.973 92 K CB 0.990 33.511 32.500 0.034 0.000 0.957 92 K HN 0.067 nan 8.250 nan 0.000 0.474 93 G N 3.725 112.270 108.800 -0.426 0.000 2.613 93 G HA2 0.449 4.541 3.960 0.221 0.000 0.303 93 G HA3 0.449 4.541 3.960 0.221 0.000 0.303 93 G C -2.493 171.603 174.900 -1.339 0.000 1.312 93 G CA -1.605 42.751 45.100 -1.240 0.000 1.036 93 G HN 0.618 nan 8.290 nan 0.000 0.513 94 P HA 0.227 nan 4.420 nan 0.000 0.270 94 P C -2.305 174.545 177.300 -0.751 0.000 1.223 94 P CA -0.713 61.568 63.100 -1.365 0.000 0.785 94 P CB 0.116 31.175 31.700 -1.068 0.000 0.923 95 P HA 0.295 nan 4.420 nan 0.000 0.281 95 P C -1.142 175.788 177.300 -0.616 0.000 1.249 95 P CA -0.176 62.617 63.100 -0.511 0.000 0.810 95 P CB 0.457 32.024 31.700 -0.222 0.000 1.008 96 Y N -0.001 120.172 120.300 -0.210 0.000 2.387 96 Y HA 0.535 5.203 4.550 0.197 0.000 0.330 96 Y C 1.120 176.981 175.900 -0.065 0.000 1.133 96 Y CA -0.653 57.359 58.100 -0.147 0.000 1.152 96 Y CB 1.236 39.609 38.460 -0.144 0.000 1.215 96 Y HN 0.481 nan 8.280 nan 0.000 0.466 97 A N 1.435 124.319 122.820 0.107 0.000 2.249 97 A HA 0.374 4.826 4.320 0.221 0.000 0.281 97 A C 1.155 178.790 177.584 0.086 0.000 1.127 97 A CA -0.403 51.675 52.037 0.067 0.000 0.833 97 A CB -0.066 18.958 19.000 0.040 0.000 1.140 97 A HN 0.725 nan 8.150 nan 0.000 0.502 98 V N -0.097 119.856 119.914 0.064 0.000 2.332 98 V HA -0.173 4.080 4.120 0.221 0.000 0.248 98 V C 1.056 177.188 176.094 0.062 0.000 1.055 98 V CA 1.482 63.820 62.300 0.064 0.000 1.038 98 V CB -0.527 31.326 31.823 0.050 0.000 0.651 98 V HN 0.652 nan 8.190 nan 0.000 0.450 99 M N 0.882 120.516 119.600 0.056 0.000 2.268 99 M HA 0.359 4.971 4.480 0.221 0.000 0.340 99 M C -2.620 173.717 176.300 0.061 0.000 1.099 99 M CA -1.822 53.512 55.300 0.056 0.000 1.053 99 M CB 0.638 33.266 32.600 0.046 0.000 1.284 99 M HN 0.079 nan 8.290 nan 0.000 0.410 100 P HA 0.024 nan 4.420 nan 0.000 0.265 100 P C -0.304 177.035 177.300 0.065 0.000 1.187 100 P CA -0.123 63.032 63.100 0.091 0.000 0.766 100 P CB 0.693 32.430 31.700 0.062 0.000 0.820 101 V N 4.843 124.798 119.914 0.069 0.000 2.257 101 V HA 0.176 4.428 4.120 0.221 0.000 0.269 101 V C 1.028 177.153 176.094 0.051 0.000 1.040 101 V CA -0.083 62.242 62.300 0.042 0.000 0.813 101 V CB -0.017 31.821 31.823 0.026 0.000 1.065 101 V HN 0.487 nan 8.190 nan 0.000 0.457 102 I N -1.000 119.595 120.570 0.042 0.000 4.009 102 I HA 0.448 4.750 4.170 0.221 0.000 0.331 102 I C 0.159 176.291 176.117 0.027 0.000 1.462 102 I CA -0.311 61.018 61.300 0.047 0.000 1.117 102 I CB 0.324 38.345 38.000 0.035 0.000 1.091 102 I HN 0.274 nan 8.210 nan 0.000 0.410 103 D N 5.201 125.611 120.400 0.016 0.000 2.382 103 D HA 0.232 5.005 4.640 0.221 0.000 0.245 103 D C -1.985 174.329 176.300 0.024 0.000 1.120 103 D CA -0.516 53.491 54.000 0.010 0.000 0.890 103 D CB 0.832 41.636 40.800 0.005 0.000 1.201 103 D HN 0.225 nan 8.370 nan 0.000 0.433 104 P HA 0.358 nan 4.420 nan 0.000 0.288 104 P C -0.404 176.906 177.300 0.016 0.000 1.267 104 P CA -0.627 62.483 63.100 0.018 0.000 0.815 104 P CB 0.931 32.647 31.700 0.025 0.000 0.989 105 I N 2.342 122.899 120.570 -0.022 0.000 2.556 105 I HA -0.074 4.228 4.170 0.221 0.000 0.284 105 I C 1.849 177.939 176.117 -0.045 0.000 1.114 105 I CA 0.398 61.664 61.300 -0.057 0.000 1.418 105 I CB 0.686 38.614 38.000 -0.120 0.000 1.394 105 I HN 0.159 nan 8.210 nan 0.000 0.552 106 V N 5.632 125.526 119.914 -0.033 0.000 2.488 106 V HA 0.160 4.412 4.120 0.221 0.000 0.246 106 V C 0.781 176.825 176.094 -0.083 0.000 1.046 106 V CA 1.528 63.841 62.300 0.021 0.000 1.053 106 V CB -0.455 31.443 31.823 0.125 0.000 0.679 106 V HN 0.893 nan 8.190 nan 0.000 0.458 107 A N -1.739 120.909 122.820 -0.287 0.000 2.577 107 A HA 0.752 5.205 4.320 0.221 0.000 0.297 107 A C -0.417 176.796 177.584 -0.619 0.000 1.060 107 A CA 0.205 51.975 52.037 -0.446 0.000 0.697 107 A CB 1.314 20.000 19.000 -0.523 0.000 1.281 107 A HN 0.593 nan 8.150 nan 0.000 0.402 108 G N -0.830 107.504 108.800 -0.777 0.000 2.506 108 G HA2 0.608 4.701 3.960 0.221 0.000 0.292 108 G HA3 0.608 4.701 3.960 0.221 0.000 0.292 108 G C 0.214 174.732 174.900 -0.637 0.000 1.425 108 G CA 0.767 45.464 45.100 -0.672 0.000 0.788 108 G HN 1.660 nan 8.290 nan 0.000 0.490 109 T N -2.823 111.522 114.554 -0.349 0.000 2.990 109 T HA 0.509 4.991 4.350 0.221 0.000 0.249 109 T C 1.416 176.125 174.700 0.015 0.000 1.039 109 T CA 1.183 63.184 62.100 -0.166 0.000 1.036 109 T CB -0.023 68.910 68.868 0.107 0.000 0.994 109 T HN 2.647 nan 8.240 nan 0.000 0.489 110 G N 1.593 110.361 108.800 -0.054 0.000 2.829 110 G HA2 -0.042 4.051 3.960 0.221 0.000 0.628 110 G HA3 -0.042 4.051 3.960 0.221 0.000 0.628 110 G C -0.706 174.271 174.900 0.128 0.000 1.412 110 G CA -0.750 44.287 45.100 -0.105 0.000 0.864 110 G HN 0.364 nan 8.290 nan 0.000 0.544 111 F N 1.482 121.594 119.950 0.270 0.000 2.538 111 F HA 0.473 5.130 4.527 0.218 0.000 0.371 111 F C 1.568 177.486 175.800 0.195 0.000 1.087 111 F CA 0.010 58.150 58.000 0.232 0.000 1.250 111 F CB 0.892 39.962 39.000 0.116 0.000 1.110 111 F HN 0.782 nan 8.300 nan 0.000 0.570 112 S N 4.308 120.178 115.700 0.283 0.000 2.672 112 S HA 0.659 5.262 4.470 0.221 0.000 0.276 112 S C -2.698 171.659 174.600 -0.406 0.000 1.207 112 S CA -1.483 56.452 58.200 -0.443 0.000 1.002 112 S CB 1.318 64.373 63.200 -0.242 0.000 0.998 112 S HN 0.379 nan 8.310 nan 0.000 0.542 113 P HA 0.254 nan 4.420 nan 0.000 0.278 113 P C 0.088 177.272 177.300 -0.193 0.000 1.238 113 P CA -0.555 62.333 63.100 -0.354 0.000 0.794 113 P CB 0.713 32.186 31.700 -0.379 0.000 0.955 114 V N -0.158 119.680 119.914 -0.126 0.000 2.881 114 V HA 0.338 4.590 4.120 0.221 0.000 0.303 114 V C -2.363 173.694 176.094 -0.061 0.000 1.070 114 V CA -2.082 60.176 62.300 -0.069 0.000 1.074 114 V CB -0.779 30.984 31.823 -0.099 0.000 1.012 114 V HN 0.397 nan 8.190 nan 0.000 0.482 115 P HA 0.315 nan 4.420 nan 0.000 0.267 115 P C -0.716 176.488 177.300 -0.159 0.000 1.200 115 P CA 0.023 63.068 63.100 -0.093 0.000 0.772 115 P CB 0.358 32.046 31.700 -0.020 0.000 0.855 116 K N 1.328 121.595 120.400 -0.222 0.000 2.587 116 K HA 0.182 4.634 4.320 0.221 0.000 0.276 116 K C -1.071 175.422 176.600 -0.179 0.000 0.956 116 K CA -0.536 55.649 56.287 -0.169 0.000 0.857 116 K CB 1.244 33.673 32.500 -0.120 0.000 1.431 116 K HN 0.330 nan 8.250 nan 0.000 0.420 117 D N 1.809 122.128 120.400 -0.136 0.000 2.737 117 D HA -0.193 4.580 4.640 0.221 0.000 0.233 117 D C 0.563 176.779 176.300 -0.140 0.000 1.155 117 D CA 2.013 55.946 54.000 -0.112 0.000 0.667 117 D CB -1.351 39.400 40.800 -0.083 0.000 1.060 117 D HN 1.054 nan 8.370 nan 0.000 0.427 118 G N -0.748 107.931 108.800 -0.202 0.000 2.153 118 G HA2 -0.369 3.724 3.960 0.221 0.000 0.252 118 G HA3 -0.369 3.724 3.960 0.221 0.000 0.252 118 G C 0.221 174.921 174.900 -0.334 0.000 0.994 118 G CA 0.881 45.840 45.100 -0.235 0.000 0.698 118 G HN 0.526 nan 8.290 nan 0.000 0.521 119 K N -1.069 119.077 120.400 -0.423 0.000 2.375 119 K HA 0.709 5.162 4.320 0.221 0.000 0.249 119 K C -0.995 175.288 176.600 -0.529 0.000 0.942 119 K CA -0.871 55.203 56.287 -0.355 0.000 0.806 119 K CB 1.394 33.825 32.500 -0.115 0.000 1.227 119 K HN 0.023 nan 8.250 nan 0.000 0.430 120 F N 0.217 120.198 119.950 0.052 0.000 2.482 120 F HA 0.384 5.045 4.527 0.222 0.000 0.331 120 F C 0.947 176.814 175.800 0.111 0.000 1.115 120 F CA -0.814 57.217 58.000 0.052 0.000 0.955 120 F CB 1.791 40.815 39.000 0.039 0.000 1.136 120 F HN 0.533 nan 8.300 nan 0.000 0.452 121 G N 1.901 110.830 108.800 0.215 0.000 2.467 121 G HA2 0.409 4.502 3.960 0.221 0.000 0.257 121 G HA3 0.409 4.502 3.960 0.221 0.000 0.257 121 G C -1.648 173.468 174.900 0.361 0.000 1.227 121 G CA -0.174 45.039 45.100 0.189 0.000 0.835 121 G HN 0.733 nan 8.290 nan 0.000 0.556 122 Y N -1.341 119.173 120.300 0.357 0.000 2.609 122 Y HA 0.790 5.472 4.550 0.220 0.000 0.336 122 Y C -0.570 175.563 175.900 0.388 0.000 1.129 122 Y CA -1.204 57.102 58.100 0.343 0.000 1.040 122 Y CB 1.535 40.071 38.460 0.128 0.000 1.310 122 Y HN 0.729 nan 8.280 nan 0.000 0.460 123 T N 0.883 115.609 114.554 0.287 0.000 2.816 123 T HA 0.571 5.053 4.350 0.221 0.000 0.299 123 T C -2.090 172.664 174.700 0.090 0.000 1.230 123 T CA -0.484 61.565 62.100 -0.085 0.000 1.007 123 T CB 1.884 70.356 68.868 -0.661 0.000 1.289 123 T HN 0.816 nan 8.240 nan 0.000 0.508 124 D N 0.516 120.926 120.400 0.017 0.000 2.671 124 D HA 0.737 5.510 4.640 0.221 0.000 0.232 124 D C -1.137 175.216 176.300 0.090 0.000 1.114 124 D CA -0.226 53.792 54.000 0.030 0.000 0.858 124 D CB 1.531 42.348 40.800 0.029 0.000 1.544 124 D HN 0.512 nan 8.370 nan 0.000 0.471 125 F N -1.519 118.380 119.950 -0.086 0.000 2.668 125 F HA 0.714 5.372 4.527 0.217 0.000 0.309 125 F C -0.884 174.881 175.800 -0.058 0.000 1.117 125 F CA -0.901 57.049 58.000 -0.083 0.000 0.951 125 F CB 1.430 40.362 39.000 -0.113 0.000 1.323 125 F HN 0.182 nan 8.300 nan 0.000 0.451 126 T N 0.885 115.528 114.554 0.147 0.000 2.945 126 T HA 0.615 5.098 4.350 0.221 0.000 0.286 126 T C -2.320 172.524 174.700 0.239 0.000 1.025 126 T CA -0.208 61.908 62.100 0.027 0.000 1.039 126 T CB 1.082 69.957 68.868 0.011 0.000 1.068 126 T HN 0.769 nan 8.240 nan 0.000 0.497 127 W N 3.574 124.756 121.300 -0.196 0.000 3.439 127 W HA 0.443 5.234 4.660 0.217 0.000 0.323 127 W C -1.681 174.650 176.519 -0.312 0.000 1.174 127 W CA -0.807 56.469 57.345 -0.116 0.000 1.224 127 W CB 0.947 30.378 29.460 -0.049 0.000 1.348 127 W HN 0.698 nan 8.180 nan 0.000 0.498 128 H N 6.247 125.194 119.070 -0.204 0.000 2.645 128 H HA 0.305 4.994 4.556 0.221 0.000 0.257 128 H C -2.110 172.877 175.328 -0.569 0.000 1.269 128 H CA -1.262 54.586 56.048 -0.334 0.000 1.409 128 H CB 0.941 30.614 29.762 -0.149 0.000 1.434 128 H HN 0.137 nan 8.280 nan 0.000 0.505 129 P HA 0.131 nan 4.420 nan 0.000 0.282 129 P C 0.130 177.215 177.300 -0.358 0.000 1.259 129 P CA -0.445 62.101 63.100 -0.922 0.000 0.826 129 P CB 1.663 32.213 31.700 -1.916 0.000 1.064 130 T N -2.026 112.470 114.554 -0.097 0.000 2.928 130 T HA 0.632 5.115 4.350 0.221 0.000 0.284 130 T C 0.429 175.172 174.700 0.072 0.000 1.008 130 T CA -0.828 61.271 62.100 -0.002 0.000 1.057 130 T CB 0.701 69.594 68.868 0.040 0.000 1.018 130 T HN 0.559 nan 8.240 nan 0.000 0.493 131 A N 1.034 123.868 122.820 0.024 0.000 2.587 131 A HA 0.554 5.007 4.320 0.221 0.000 0.233 131 A C 1.080 178.669 177.584 0.008 0.000 1.049 131 A CA 0.530 52.581 52.037 0.024 0.000 0.754 131 A CB -1.056 17.943 19.000 -0.002 0.000 0.977 131 A HN 2.000 nan 8.150 nan 0.000 0.509 132 G N -0.075 108.706 108.800 -0.031 0.000 2.352 132 G HA2 0.463 4.556 3.960 0.221 0.000 0.283 132 G HA3 0.463 4.556 3.960 0.221 0.000 0.283 132 G C -0.776 173.961 174.900 -0.272 0.000 1.308 132 G CA -0.085 44.897 45.100 -0.196 0.000 0.892 132 G HN 1.086 nan 8.290 nan 0.000 0.504 133 T N 0.793 115.079 114.554 -0.447 0.000 2.812 133 T HA 0.720 5.203 4.350 0.221 0.000 0.282 133 T C -1.279 173.084 174.700 -0.562 0.000 0.990 133 T CA -0.037 61.841 62.100 -0.369 0.000 0.960 133 T CB 0.937 69.659 68.868 -0.244 0.000 0.948 133 T HN 0.441 nan 8.240 nan 0.000 0.438 134 Y N 0.977 121.172 120.300 -0.175 0.000 2.633 134 Y HA 0.684 5.364 4.550 0.216 0.000 0.339 134 Y C -0.912 174.739 175.900 -0.415 0.000 1.045 134 Y CA -1.352 56.678 58.100 -0.116 0.000 1.098 134 Y CB 1.510 40.072 38.460 0.171 0.000 1.296 134 Y HN 0.534 nan 8.280 nan 0.000 0.494 135 Y N 0.340 120.765 120.300 0.208 0.000 2.406 135 Y HA 0.373 5.035 4.550 0.187 0.000 0.340 135 Y C -1.092 174.762 175.900 -0.076 0.000 0.975 135 Y CA -1.596 56.530 58.100 0.043 0.000 1.056 135 Y CB 1.261 39.756 38.460 0.059 0.000 1.210 135 Y HN 0.467 nan 8.280 nan 0.000 0.448 136 Y N 2.302 122.546 120.300 -0.092 0.000 2.326 136 Y HA 0.738 5.442 4.550 0.257 0.000 0.337 136 Y C -0.594 175.058 175.900 -0.413 0.000 1.023 136 Y CA -1.556 56.210 58.100 -0.557 0.000 1.143 136 Y CB 0.719 38.528 38.460 -1.084 0.000 1.183 136 Y HN 0.380 nan 8.280 nan 0.000 0.485 137 V N 1.612 121.354 119.914 -0.287 0.000 3.078 137 V HA 0.657 4.909 4.120 0.221 0.000 0.311 137 V C -0.937 175.201 176.094 0.074 0.000 1.138 137 V CA -1.376 60.881 62.300 -0.072 0.000 1.007 137 V CB 1.456 33.071 31.823 -0.347 0.000 1.045 137 V HN 1.194 nan 8.190 nan 0.000 0.432 138 C N 2.977 122.449 119.300 0.285 0.000 2.319 138 C HA 0.523 5.116 4.460 0.221 0.000 0.335 138 C C 1.117 176.213 174.990 0.177 0.000 1.274 138 C CA -0.124 59.087 59.018 0.321 0.000 1.806 138 C CB 0.889 28.838 27.740 0.349 0.000 2.329 138 C HN 1.032 nan 8.230 nan 0.000 0.524 139 Q N 3.643 123.563 119.800 0.199 0.000 2.365 139 Q HA 0.205 4.678 4.340 0.221 0.000 0.203 139 Q C 0.027 176.201 176.000 0.290 0.000 0.929 139 Q CA 0.289 56.208 55.803 0.193 0.000 0.948 139 Q CB 0.168 28.972 28.738 0.110 0.000 1.043 139 Q HN 0.762 nan 8.270 nan 0.000 0.505 140 I N 3.389 124.078 120.570 0.199 0.000 2.587 140 I HA 0.036 4.339 4.170 0.221 0.000 0.284 140 I C -2.054 173.952 176.117 -0.186 0.000 1.134 140 I CA -2.004 59.208 61.300 -0.147 0.000 1.410 140 I CB 0.309 37.941 38.000 -0.613 0.000 1.392 140 I HN -0.184 nan 8.210 nan 0.000 0.545 141 P HA -0.111 nan 4.420 nan 0.000 0.259 141 P C 0.882 178.187 177.300 0.009 0.000 1.155 141 P CA 1.108 64.197 63.100 -0.020 0.000 0.759 141 P CB 0.337 32.031 31.700 -0.011 0.000 0.753 142 G N 2.112 110.957 108.800 0.075 0.000 2.284 142 G HA2 -0.340 3.752 3.960 0.221 0.000 0.247 142 G HA3 -0.340 3.752 3.960 0.221 0.000 0.247 142 G C 1.141 176.157 174.900 0.194 0.000 1.012 142 G CA 0.404 45.581 45.100 0.128 0.000 0.618 142 G HN 0.644 nan 8.290 nan 0.000 0.521 143 H N 0.424 119.490 119.070 -0.006 0.000 2.276 143 H HA 0.112 4.800 4.556 0.221 0.000 0.301 143 H C 3.120 178.425 175.328 -0.038 0.000 1.073 143 H CA 1.362 57.363 56.048 -0.077 0.000 1.311 143 H CB -0.016 29.697 29.762 -0.082 0.000 1.379 143 H HN 0.563 nan 8.280 nan 0.000 0.494 144 A N 1.366 124.272 122.820 0.145 0.000 1.902 144 A HA -0.140 4.312 4.320 0.221 0.000 0.217 144 A C 2.578 180.319 177.584 0.260 0.000 1.181 144 A CA 1.395 53.512 52.037 0.133 0.000 0.623 144 A CB -0.905 18.004 19.000 -0.152 0.000 0.818 144 A HN 0.482 nan 8.150 nan 0.000 0.443 145 A N -0.471 122.465 122.820 0.193 0.000 2.032 145 A HA -0.110 4.343 4.320 0.221 0.000 0.221 145 A C 2.137 179.817 177.584 0.160 0.000 1.165 145 A CA 2.332 54.477 52.037 0.180 0.000 0.645 145 A CB -1.049 18.026 19.000 0.124 0.000 0.807 145 A HN 0.927 nan 8.150 nan 0.000 0.453 146 T N -5.463 109.160 114.554 0.116 0.000 3.176 146 T HA 0.471 4.953 4.350 0.221 0.000 0.263 146 T C 1.003 175.707 174.700 0.008 0.000 1.021 146 T CA 0.923 63.055 62.100 0.053 0.000 0.905 146 T CB 0.199 69.066 68.868 -0.002 0.000 1.057 146 T HN 1.662 nan 8.240 nan 0.000 0.558 147 G N 1.513 110.363 108.800 0.083 0.000 2.192 147 G HA2 -0.186 3.906 3.960 0.221 0.000 0.193 147 G HA3 -0.186 3.906 3.960 0.221 0.000 0.193 147 G C 0.060 174.777 174.900 -0.306 0.000 0.999 147 G CA -0.072 44.947 45.100 -0.136 0.000 0.659 147 G HN 0.561 nan 8.290 nan 0.000 0.503 148 M N 1.356 120.881 119.600 -0.126 0.000 3.422 148 M HA 0.583 5.196 4.480 0.221 0.000 0.248 148 M C -0.215 176.181 176.300 0.160 0.000 1.433 148 M CA -0.366 54.825 55.300 -0.180 0.000 1.592 148 M CB -0.616 31.772 32.600 -0.355 0.000 1.078 148 M HN 0.441 nan 8.290 nan 0.000 0.578 149 F N -0.571 119.436 119.950 0.095 0.000 2.719 149 F HA 0.916 5.466 4.527 0.039 0.000 0.309 149 F C -0.798 174.861 175.800 -0.234 0.000 1.138 149 F CA -0.992 56.986 58.000 -0.036 0.000 0.943 149 F CB 0.516 39.465 39.000 -0.086 0.000 1.304 149 F HN 0.125 nan 8.300 nan 0.000 0.445 150 G N 0.940 109.347 108.800 -0.656 0.000 2.694 150 G HA2 0.573 4.665 3.960 0.221 0.000 0.290 150 G HA3 0.573 4.665 3.960 0.221 0.000 0.290 150 G C -2.418 172.170 174.900 -0.521 0.000 1.386 150 G CA -1.245 43.345 45.100 -0.851 0.000 0.872 150 G HN 0.838 nan 8.290 nan 0.000 0.475 151 K N -0.143 120.203 120.400 -0.090 0.000 2.164 151 K HA 0.697 5.149 4.320 0.221 0.000 0.258 151 K C -0.896 175.760 176.600 0.093 0.000 0.951 151 K CA -0.684 55.587 56.287 -0.026 0.000 0.844 151 K CB 1.415 33.942 32.500 0.045 0.000 1.099 151 K HN 0.368 nan 8.250 nan 0.000 0.435 152 I N 3.299 123.902 120.570 0.055 0.000 2.436 152 I HA 0.277 4.580 4.170 0.221 0.000 0.289 152 I C -0.885 175.331 176.117 0.164 0.000 1.010 152 I CA -1.172 60.264 61.300 0.227 0.000 1.098 152 I CB 2.090 40.321 38.000 0.386 0.000 1.266 152 I HN 0.185 nan 8.210 nan 0.000 0.434 153 V N 7.045 127.055 119.914 0.161 0.000 2.326 153 V HA 0.284 4.537 4.120 0.221 0.000 0.281 153 V C -0.098 176.071 176.094 0.125 0.000 1.015 153 V CA -0.638 61.726 62.300 0.106 0.000 0.823 153 V CB 1.765 33.625 31.823 0.061 0.000 1.009 153 V HN 0.421 nan 8.190 nan 0.000 0.436 154 V N 5.933 125.932 119.914 0.142 0.000 2.348 154 V HA 0.605 4.858 4.120 0.221 0.000 0.270 154 V C 0.078 176.198 176.094 0.043 0.000 1.037 154 V CA -0.285 62.069 62.300 0.090 0.000 0.872 154 V CB 0.993 32.883 31.823 0.112 0.000 1.002 154 V HN 0.878 nan 8.190 nan 0.000 0.464 155 K N 0.000 120.415 120.400 0.025 0.000 2.780 155 K HA 0.000 4.452 4.320 0.221 0.000 0.191 155 K CA 0.000 56.294 56.287 0.011 0.000 0.838 155 K CB 0.000 32.507 32.500 0.012 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543