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 1a6p_1_B DATA FIRST_RESID 4 DATA SEQUENCE GTVWGALGHG INLNIPNFQM TDDIDEVRWE RGSTLVAEFK RKXXPFLKSG DATA SEQUENCE AFEILANGDL KIKNLTRDDS GTYNVTVYST NGTRILDKAL DLRILE 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.942 3.960 -0.029 0.000 0.244 4 G C 0.000 174.903 174.900 0.005 0.000 0.946 4 G CA 0.000 45.111 45.100 0.019 0.000 0.502 5 T N 0.013 114.569 114.554 0.003 0.000 2.856 5 T HA 0.708 5.040 4.350 -0.029 0.000 0.283 5 T C -0.299 174.379 174.700 -0.037 0.000 1.008 5 T CA -0.041 62.025 62.100 -0.058 0.000 0.997 5 T CB 1.844 70.643 68.868 -0.115 0.000 0.992 5 T HN 1.384 nan 8.240 nan 0.000 0.454 6 V N 0.713 120.568 119.914 -0.098 0.000 2.628 6 V HA 0.793 4.896 4.120 -0.029 0.000 0.306 6 V C -1.155 174.855 176.094 -0.140 0.000 1.045 6 V CA -1.466 60.818 62.300 -0.027 0.000 0.905 6 V CB 1.187 33.015 31.823 0.008 0.000 0.997 6 V HN 0.996 nan 8.190 nan 0.000 0.436 7 W N 1.968 123.268 121.300 -0.000 0.000 2.478 7 W HA 0.798 5.441 4.660 -0.029 0.000 0.318 7 W C 0.586 177.094 176.519 -0.018 0.000 1.062 7 W CA 0.029 57.369 57.345 -0.008 0.000 1.210 7 W CB 2.240 31.693 29.460 -0.012 0.000 1.325 7 W HN 1.063 nan 8.180 nan 0.000 0.496 8 G N 0.720 109.654 108.800 0.225 0.000 2.568 8 G HA2 0.829 4.772 3.960 -0.029 0.000 0.313 8 G HA3 0.829 4.772 3.960 -0.029 0.000 0.313 8 G C -1.718 173.297 174.900 0.192 0.000 1.227 8 G CA -0.952 44.233 45.100 0.141 0.000 0.979 8 G HN 0.646 nan 8.290 nan 0.000 0.486 9 A N -0.101 122.801 122.820 0.138 0.000 2.393 9 A HA 0.645 4.947 4.320 -0.029 0.000 0.306 9 A C -0.674 177.047 177.584 0.228 0.000 1.050 9 A CA -0.637 51.504 52.037 0.173 0.000 0.724 9 A CB 1.650 20.700 19.000 0.085 0.000 1.248 9 A HN 0.873 nan 8.150 nan 0.000 0.424 10 L N 2.155 123.482 121.223 0.174 0.000 2.578 10 L HA 0.366 4.688 4.340 -0.029 0.000 0.279 10 L C 1.493 178.417 176.870 0.089 0.000 1.227 10 L CA 2.558 57.465 54.840 0.112 0.000 0.900 10 L CB 0.262 42.368 42.059 0.079 0.000 1.144 10 L HN 1.721 nan 8.230 nan 0.000 0.496 11 G N 1.857 110.671 108.800 0.022 0.000 2.225 11 G HA2 -0.298 3.645 3.960 -0.029 0.000 0.254 11 G HA3 -0.298 3.645 3.960 -0.029 0.000 0.254 11 G C 0.318 175.128 174.900 -0.150 0.000 0.988 11 G CA 0.446 45.499 45.100 -0.077 0.000 0.625 11 G HN 0.757 nan 8.290 nan 0.000 0.527 12 H N 0.078 119.153 119.070 0.008 0.000 2.559 12 H HA 0.603 5.141 4.556 -0.030 0.000 0.343 12 H C 1.023 176.349 175.328 -0.003 0.000 1.209 12 H CA 0.437 56.488 56.048 0.005 0.000 1.287 12 H CB 1.385 31.156 29.762 0.015 0.000 1.650 12 H HN 0.432 nan 8.280 nan 0.000 0.567 13 G N -0.216 108.667 108.800 0.138 0.000 2.531 13 G HA2 0.584 4.526 3.960 -0.029 0.000 0.313 13 G HA3 0.584 4.526 3.960 -0.029 0.000 0.313 13 G C -1.085 173.842 174.900 0.044 0.000 1.238 13 G CA -0.495 44.637 45.100 0.054 0.000 0.994 13 G HN 0.612 nan 8.290 nan 0.000 0.493 14 I N -0.863 119.706 120.570 -0.002 0.000 2.800 14 I HA 0.237 4.390 4.170 -0.029 0.000 0.294 14 I C -1.883 174.200 176.117 -0.058 0.000 1.538 14 I CA -0.997 60.292 61.300 -0.017 0.000 1.010 14 I CB 2.296 40.288 38.000 -0.012 0.000 1.381 14 I HN 0.364 nan 8.210 nan 0.000 0.462 15 N N 7.156 125.827 118.700 -0.048 0.000 2.444 15 N HA 0.477 5.200 4.740 -0.029 0.000 0.262 15 N C -1.091 174.380 175.510 -0.065 0.000 0.974 15 N CA -0.325 52.682 53.050 -0.073 0.000 0.933 15 N CB 1.756 40.224 38.487 -0.032 0.000 1.137 15 N HN 0.418 nan 8.380 nan 0.000 0.498 16 L N 2.462 123.594 121.223 -0.152 0.000 2.325 16 L HA 0.253 4.575 4.340 -0.029 0.000 0.284 16 L C 0.076 177.005 176.870 0.098 0.000 1.089 16 L CA -0.329 54.464 54.840 -0.079 0.000 0.836 16 L CB -0.172 41.717 42.059 -0.284 0.000 1.184 16 L HN 0.352 nan 8.230 nan 0.000 0.444 17 N N 4.120 122.914 118.700 0.157 0.000 2.458 17 N HA 0.312 5.034 4.740 -0.029 0.000 0.270 17 N C -0.272 175.402 175.510 0.274 0.000 1.102 17 N CA -0.488 52.686 53.050 0.206 0.000 0.967 17 N CB 1.204 39.771 38.487 0.132 0.000 1.078 17 N HN 0.452 nan 8.380 nan 0.000 0.471 18 I N 3.289 124.046 120.570 0.311 0.000 2.664 18 I HA 0.043 4.195 4.170 -0.029 0.000 0.284 18 I C -1.812 174.401 176.117 0.161 0.000 1.154 18 I CA -1.425 59.989 61.300 0.189 0.000 1.402 18 I CB -0.097 37.982 38.000 0.131 0.000 1.395 18 I HN 0.286 nan 8.210 nan 0.000 0.545 19 P HA -0.038 nan 4.420 nan 0.000 0.261 19 P C -0.588 176.779 177.300 0.111 0.000 1.183 19 P CA 0.188 63.337 63.100 0.082 0.000 0.761 19 P CB 0.023 31.745 31.700 0.036 0.000 0.785 20 N N 1.838 120.608 118.700 0.117 0.000 2.620 20 N HA -0.219 4.503 4.740 -0.029 0.000 0.293 20 N C -0.781 174.862 175.510 0.222 0.000 1.178 20 N CA 0.920 54.044 53.050 0.123 0.000 0.750 20 N CB -1.186 37.350 38.487 0.083 0.000 0.949 20 N HN 0.383 nan 8.380 nan 0.000 0.555 21 F N 0.577 120.538 119.950 0.018 0.000 2.669 21 F HA 0.364 4.874 4.527 -0.029 0.000 0.315 21 F C -1.530 174.284 175.800 0.024 0.000 1.109 21 F CA -0.700 57.310 58.000 0.017 0.000 1.028 21 F CB 1.473 40.480 39.000 0.011 0.000 1.287 21 F HN 0.175 nan 8.300 nan 0.000 0.452 22 Q N 5.773 125.076 119.800 -0.828 0.000 2.321 22 Q HA 0.519 4.841 4.340 -0.029 0.000 0.270 22 Q C -1.125 174.288 176.000 -0.979 0.000 1.032 22 Q CA -1.330 54.072 55.803 -0.669 0.000 0.784 22 Q CB 2.070 30.627 28.738 -0.302 0.000 1.264 22 Q HN 0.834 nan 8.270 nan 0.000 0.448 23 M N 3.377 122.594 119.600 -0.638 0.000 2.303 23 M HA 0.128 4.590 4.480 -0.029 0.000 0.350 23 M C -0.638 175.552 176.300 -0.183 0.000 1.518 23 M CA 0.750 55.846 55.300 -0.340 0.000 1.070 23 M CB 0.468 33.022 32.600 -0.076 0.000 1.910 23 M HN 0.661 nan 8.290 nan 0.000 0.458 24 T N 0.193 114.689 114.554 -0.097 0.000 2.883 24 T HA 0.509 4.841 4.350 -0.029 0.000 0.284 24 T C 0.262 174.985 174.700 0.038 0.000 1.041 24 T CA -0.825 61.255 62.100 -0.033 0.000 1.007 24 T CB 0.989 69.837 68.868 -0.033 0.000 1.220 24 T HN 0.560 nan 8.240 nan 0.000 0.552 25 D N -0.005 120.418 120.400 0.037 0.000 2.363 25 D HA 0.086 4.708 4.640 -0.029 0.000 0.220 25 D C 0.426 176.766 176.300 0.066 0.000 0.994 25 D CA 0.472 54.508 54.000 0.059 0.000 0.890 25 D CB 0.009 40.834 40.800 0.041 0.000 0.906 25 D HN 0.481 nan 8.370 nan 0.000 0.530 26 D N 0.314 120.752 120.400 0.063 0.000 2.434 26 D HA 0.038 4.660 4.640 -0.029 0.000 0.232 26 D C 0.006 176.360 176.300 0.090 0.000 1.166 26 D CA 0.065 54.103 54.000 0.063 0.000 0.830 26 D CB 0.536 41.366 40.800 0.050 0.000 0.960 26 D HN 0.171 nan 8.370 nan 0.000 0.497 27 I N 0.909 121.554 120.570 0.124 0.000 2.362 27 I HA 0.107 4.259 4.170 -0.029 0.000 0.289 27 I C 1.115 177.297 176.117 0.108 0.000 0.994 27 I CA -0.536 60.860 61.300 0.161 0.000 1.158 27 I CB 1.853 40.022 38.000 0.282 0.000 1.315 27 I HN -0.236 nan 8.210 nan 0.000 0.451 28 D N 4.570 124.987 120.400 0.029 0.000 2.269 28 D HA 0.005 4.627 4.640 -0.029 0.000 0.220 28 D C 0.492 176.674 176.300 -0.196 0.000 0.962 28 D CA 1.115 55.070 54.000 -0.076 0.000 0.884 28 D CB 0.909 41.675 40.800 -0.057 0.000 1.023 28 D HN 0.631 nan 8.370 nan 0.000 0.484 29 E N -0.388 119.759 120.200 -0.089 0.000 2.331 29 E HA 0.483 4.815 4.350 -0.029 0.000 0.275 29 E C -1.809 174.807 176.600 0.027 0.000 0.895 29 E CA -0.815 55.531 56.400 -0.090 0.000 0.753 29 E CB 2.229 31.877 29.700 -0.086 0.000 1.216 29 E HN -0.141 nan 8.360 nan 0.000 0.434 30 V N 4.327 124.316 119.914 0.126 0.000 2.483 30 V HA 0.518 4.620 4.120 -0.029 0.000 0.297 30 V C -0.395 175.734 176.094 0.059 0.000 1.027 30 V CA -0.689 61.660 62.300 0.082 0.000 0.855 30 V CB 1.679 33.634 31.823 0.221 0.000 0.995 30 V HN 0.610 nan 8.190 nan 0.000 0.424 31 R N 3.403 123.845 120.500 -0.096 0.000 2.513 31 R HA 0.485 4.807 4.340 -0.029 0.000 0.301 31 R C -2.062 174.143 176.300 -0.159 0.000 0.968 31 R CA -0.542 55.530 56.100 -0.046 0.000 0.872 31 R CB 1.565 31.836 30.300 -0.048 0.000 1.177 31 R HN 0.665 nan 8.270 nan 0.000 0.444 32 W N 3.021 124.320 121.300 -0.001 0.000 2.475 32 W HA 0.397 5.039 4.660 -0.030 0.000 0.317 32 W C -0.186 176.325 176.519 -0.014 0.000 1.046 32 W CA -0.336 57.002 57.345 -0.011 0.000 1.215 32 W CB 1.798 31.255 29.460 -0.005 0.000 1.335 32 W HN 0.412 nan 8.180 nan 0.000 0.471 33 E N 1.699 122.024 120.200 0.208 0.000 2.369 33 E HA 0.513 4.846 4.350 -0.029 0.000 0.270 33 E C -1.070 175.601 176.600 0.118 0.000 0.909 33 E CA -1.504 54.967 56.400 0.119 0.000 0.775 33 E CB 2.831 32.558 29.700 0.044 0.000 1.270 33 E HN 0.303 nan 8.360 nan 0.000 0.445 34 R N 1.433 121.976 120.500 0.073 0.000 2.521 34 R HA 0.429 4.751 4.340 -0.029 0.000 0.295 34 R C 0.258 176.573 176.300 0.025 0.000 1.183 34 R CA 0.548 56.678 56.100 0.051 0.000 0.957 34 R CB 0.481 30.806 30.300 0.042 0.000 1.171 34 R HN 0.787 nan 8.270 nan 0.000 0.494 35 G N 2.142 110.951 108.800 0.016 0.000 2.556 35 G HA2 -0.418 3.525 3.960 -0.029 0.000 0.283 35 G HA3 -0.418 3.525 3.960 -0.029 0.000 0.283 35 G C 0.503 175.406 174.900 0.004 0.000 1.177 35 G CA 0.477 45.580 45.100 0.005 0.000 0.978 35 G HN 0.838 nan 8.290 nan 0.000 0.554 36 S N -0.581 115.120 115.700 0.001 0.000 2.593 36 S HA 0.395 4.848 4.470 -0.029 0.000 0.217 36 S C 0.871 175.472 174.600 0.001 0.000 0.966 36 S CA 1.336 59.534 58.200 -0.002 0.000 0.914 36 S CB 0.219 63.416 63.200 -0.006 0.000 0.776 36 S HN 0.923 nan 8.310 nan 0.000 0.523 37 T N 3.398 117.956 114.554 0.007 0.000 2.856 37 T HA 0.460 4.792 4.350 -0.029 0.000 0.292 37 T C -0.577 174.138 174.700 0.023 0.000 0.980 37 T CA -0.449 61.657 62.100 0.010 0.000 1.091 37 T CB 1.132 70.006 68.868 0.010 0.000 0.936 37 T HN 0.258 nan 8.240 nan 0.000 0.503 38 L N 5.754 126.989 121.223 0.020 0.000 2.260 38 L HA 0.343 4.665 4.340 -0.029 0.000 0.289 38 L C 0.765 177.662 176.870 0.046 0.000 1.057 38 L CA 0.256 55.117 54.840 0.036 0.000 0.811 38 L CB 0.504 42.574 42.059 0.018 0.000 1.184 38 L HN 0.536 nan 8.230 nan 0.000 0.429 39 V N 4.539 124.502 119.914 0.082 0.000 2.426 39 V HA 0.433 4.536 4.120 -0.029 0.000 0.242 39 V C 0.875 177.009 176.094 0.067 0.000 1.036 39 V CA 1.006 63.345 62.300 0.065 0.000 1.044 39 V CB -0.489 31.378 31.823 0.074 0.000 0.688 39 V HN 0.885 nan 8.190 nan 0.000 0.462 40 A N -0.475 122.429 122.820 0.140 0.000 2.594 40 A HA 0.783 5.086 4.320 -0.029 0.000 0.295 40 A C -1.011 176.693 177.584 0.201 0.000 1.071 40 A CA -0.417 51.707 52.037 0.145 0.000 0.685 40 A CB 2.141 21.215 19.000 0.124 0.000 1.285 40 A HN 0.235 nan 8.150 nan 0.000 0.405 41 E N 0.388 120.693 120.200 0.174 0.000 2.347 41 E HA 0.509 4.842 4.350 -0.029 0.000 0.285 41 E C -2.258 174.478 176.600 0.226 0.000 0.925 41 E CA -0.442 56.063 56.400 0.175 0.000 0.779 41 E CB 1.540 31.294 29.700 0.090 0.000 1.233 41 E HN 0.783 nan 8.360 nan 0.000 0.414 42 F N 4.432 124.424 119.950 0.069 0.000 2.493 42 F HA 0.601 5.111 4.527 -0.028 0.000 0.329 42 F C -1.477 174.353 175.800 0.050 0.000 1.126 42 F CA -0.570 57.467 58.000 0.062 0.000 0.937 42 F CB 1.342 40.390 39.000 0.081 0.000 1.146 42 F HN 0.302 nan 8.300 nan 0.000 0.442 43 K N 6.780 126.846 120.400 -0.556 0.000 2.601 43 K HA 0.376 4.679 4.320 -0.029 0.000 0.249 43 K C 0.265 176.535 176.600 -0.550 0.000 0.966 43 K CA -0.585 55.381 56.287 -0.535 0.000 0.827 43 K CB 1.604 33.988 32.500 -0.194 0.000 1.178 43 K HN 0.886 nan 8.250 nan 0.000 0.437 44 R N 1.631 121.765 120.500 -0.610 0.000 2.056 44 R HA 0.015 4.338 4.340 -0.029 0.000 0.227 44 R C 0.539 176.763 176.300 -0.127 0.000 1.149 44 R CA 1.110 57.029 56.100 -0.302 0.000 0.937 44 R CB -0.008 30.178 30.300 -0.190 0.000 0.835 44 R HN 0.417 nan 8.270 nan 0.000 0.430 49 F N 1.709 121.645 119.950 -0.023 0.000 2.394 49 F HA 0.735 5.243 4.527 -0.032 0.000 0.340 49 F C -1.157 174.634 175.800 -0.015 0.000 1.105 49 F CA -0.223 57.762 58.000 -0.024 0.000 1.124 49 F CB 0.581 39.562 39.000 -0.032 0.000 1.145 49 F HN 0.104 nan 8.300 nan 0.000 0.505 50 L N 7.378 128.081 121.223 -0.865 0.000 2.476 50 L HA 0.290 4.612 4.340 -0.029 0.000 0.269 50 L C 0.840 177.253 176.870 -0.762 0.000 0.965 50 L CA -0.801 53.711 54.840 -0.547 0.000 0.845 50 L CB 2.026 43.965 42.059 -0.199 0.000 1.259 50 L HN 0.722 nan 8.230 nan 0.000 0.403 51 K N 1.658 121.752 120.400 -0.510 0.000 2.113 51 K HA -0.126 4.176 4.320 -0.029 0.000 0.208 51 K C 0.626 177.177 176.600 -0.082 0.000 1.047 51 K CA 1.763 57.894 56.287 -0.259 0.000 0.928 51 K CB 0.275 32.704 32.500 -0.118 0.000 0.716 51 K HN 0.765 nan 8.250 nan 0.000 0.446 52 S N -4.075 111.671 115.700 0.076 0.000 2.703 52 S HA 0.347 4.799 4.470 -0.029 0.000 0.273 52 S C 0.745 175.402 174.600 0.096 0.000 1.178 52 S CA -0.495 57.759 58.200 0.090 0.000 0.838 52 S CB 0.815 64.098 63.200 0.139 0.000 1.178 52 S HN 0.071 nan 8.310 nan 0.000 0.494 53 G N -0.026 108.789 108.800 0.026 0.000 2.679 53 G HA2 0.332 4.275 3.960 -0.029 0.000 0.212 53 G HA3 0.332 4.275 3.960 -0.029 0.000 0.212 53 G C 1.095 175.965 174.900 -0.050 0.000 1.137 53 G CA 0.541 45.637 45.100 -0.007 0.000 0.787 53 G HN 1.300 nan 8.290 nan 0.000 0.534 54 A N -0.487 122.264 122.820 -0.116 0.000 2.235 54 A HA 0.575 4.878 4.320 -0.029 0.000 0.208 54 A C 0.051 177.269 177.584 -0.610 0.000 1.172 54 A CA 0.084 51.900 52.037 -0.369 0.000 0.786 54 A CB -0.169 18.529 19.000 -0.504 0.000 0.804 54 A HN 0.195 nan 8.150 nan 0.000 0.479 55 F N -0.951 118.985 119.950 -0.023 0.000 2.620 55 F HA 0.575 5.086 4.527 -0.027 0.000 0.320 55 F C -0.090 175.692 175.800 -0.030 0.000 1.069 55 F CA -0.856 57.132 58.000 -0.019 0.000 0.953 55 F CB 1.744 40.741 39.000 -0.005 0.000 1.322 55 F HN 0.286 nan 8.300 nan 0.000 0.479 56 E N 0.753 121.072 120.200 0.199 0.000 2.400 56 E HA 0.436 4.769 4.350 -0.029 0.000 0.285 56 E C -2.051 174.600 176.600 0.085 0.000 1.005 56 E CA -0.838 55.620 56.400 0.097 0.000 0.816 56 E CB 2.333 32.061 29.700 0.047 0.000 1.220 56 E HN 0.648 nan 8.360 nan 0.000 0.426 57 I N 4.086 124.692 120.570 0.061 0.000 2.336 57 I HA 0.323 4.475 4.170 -0.029 0.000 0.292 57 I C -0.542 175.597 176.117 0.038 0.000 0.991 57 I CA -0.830 60.501 61.300 0.052 0.000 1.227 57 I CB 0.561 38.594 38.000 0.056 0.000 1.366 57 I HN 0.550 nan 8.210 nan 0.000 0.466 58 L N 6.933 128.175 121.223 0.031 0.000 2.479 58 L HA 0.311 4.634 4.340 -0.029 0.000 0.248 58 L C 1.753 178.638 176.870 0.024 0.000 1.205 58 L CA -0.108 54.746 54.840 0.023 0.000 0.817 58 L CB 0.465 42.534 42.059 0.017 0.000 1.162 58 L HN 0.757 nan 8.230 nan 0.000 0.486 59 A N 1.518 124.351 122.820 0.020 0.000 1.873 59 A HA -0.240 4.063 4.320 -0.029 0.000 0.218 59 A C 1.752 179.350 177.584 0.022 0.000 1.193 59 A CA 2.185 54.235 52.037 0.021 0.000 0.629 59 A CB -1.008 18.002 19.000 0.018 0.000 0.826 59 A HN 0.971 nan 8.150 nan 0.000 0.447 60 N N -0.856 117.855 118.700 0.019 0.000 2.573 60 N HA 0.182 4.905 4.740 -0.029 0.000 0.187 60 N C 1.056 176.578 175.510 0.021 0.000 1.107 60 N CA 1.612 54.672 53.050 0.018 0.000 0.918 60 N CB -0.621 37.874 38.487 0.012 0.000 0.966 60 N HN 1.090 nan 8.380 nan 0.000 0.448 61 G N -1.112 107.703 108.800 0.025 0.000 2.159 61 G HA2 -0.230 3.712 3.960 -0.029 0.000 0.227 61 G HA3 -0.230 3.712 3.960 -0.029 0.000 0.227 61 G C -0.767 174.150 174.900 0.028 0.000 0.986 61 G CA 0.067 45.185 45.100 0.031 0.000 0.651 61 G HN 0.445 nan 8.290 nan 0.000 0.523 62 D N 0.101 120.513 120.400 0.020 0.000 2.339 62 D HA 0.414 5.036 4.640 -0.029 0.000 0.245 62 D C 0.569 176.881 176.300 0.020 0.000 1.115 62 D CA -0.227 53.781 54.000 0.013 0.000 0.917 62 D CB 1.162 41.965 40.800 0.004 0.000 1.192 62 D HN 0.171 nan 8.370 nan 0.000 0.428 63 L N 1.784 123.014 121.223 0.011 0.000 2.264 63 L HA 0.265 4.588 4.340 -0.029 0.000 0.289 63 L C -0.139 176.745 176.870 0.023 0.000 1.044 63 L CA -0.462 54.396 54.840 0.030 0.000 0.807 63 L CB 0.750 42.817 42.059 0.014 0.000 1.192 63 L HN 0.241 nan 8.230 nan 0.000 0.425 64 K N 6.308 126.742 120.400 0.058 0.000 2.263 64 K HA 0.473 4.775 4.320 -0.029 0.000 0.272 64 K C -0.906 175.721 176.600 0.045 0.000 1.033 64 K CA -0.531 55.773 56.287 0.028 0.000 0.884 64 K CB 0.970 33.478 32.500 0.013 0.000 1.107 64 K HN 0.595 nan 8.250 nan 0.000 0.460 65 I N 5.876 126.434 120.570 -0.021 0.000 2.307 65 I HA 0.116 4.268 4.170 -0.029 0.000 0.289 65 I C 0.918 176.937 176.117 -0.164 0.000 1.021 65 I CA -0.524 60.690 61.300 -0.144 0.000 1.224 65 I CB 1.459 39.396 38.000 -0.105 0.000 1.376 65 I HN 0.652 nan 8.210 nan 0.000 0.470 66 K N 3.424 123.698 120.400 -0.209 0.000 2.026 66 K HA -0.142 4.160 4.320 -0.029 0.000 0.208 66 K C 0.579 177.103 176.600 -0.126 0.000 1.048 66 K CA 1.403 57.604 56.287 -0.144 0.000 0.929 66 K CB -0.074 32.345 32.500 -0.136 0.000 0.713 66 K HN 0.463 nan 8.250 nan 0.000 0.439 67 N N 0.283 118.889 118.700 -0.157 0.000 2.504 67 N HA 0.206 4.929 4.740 -0.029 0.000 0.280 67 N C -1.497 173.950 175.510 -0.104 0.000 1.052 67 N CA -0.255 52.730 53.050 -0.109 0.000 0.887 67 N CB 0.824 39.254 38.487 -0.094 0.000 1.323 67 N HN -0.072 nan 8.380 nan 0.000 0.509 68 L N 2.494 123.675 121.223 -0.069 0.000 2.410 68 L HA 0.387 4.709 4.340 -0.029 0.000 0.273 68 L C 0.576 177.432 176.870 -0.023 0.000 1.152 68 L CA -0.001 54.814 54.840 -0.041 0.000 0.855 68 L CB 0.631 42.675 42.059 -0.024 0.000 1.129 68 L HN 0.630 nan 8.230 nan 0.000 0.463 69 T N -1.168 113.383 114.554 -0.006 0.000 2.865 69 T HA 0.304 4.636 4.350 -0.029 0.000 0.294 69 T C 0.687 175.402 174.700 0.025 0.000 1.119 69 T CA -0.965 61.137 62.100 0.004 0.000 1.007 69 T CB 1.902 70.770 68.868 0.000 0.000 1.225 69 T HN 0.576 nan 8.240 nan 0.000 0.515 70 R N 0.638 121.152 120.500 0.023 0.000 2.103 70 R HA -0.185 4.137 4.340 -0.029 0.000 0.242 70 R C 1.387 177.713 176.300 0.044 0.000 1.142 70 R CA 2.626 58.744 56.100 0.031 0.000 0.960 70 R CB -0.824 29.489 30.300 0.022 0.000 0.858 70 R HN 0.908 nan 8.270 nan 0.000 0.439 71 D N -1.079 119.348 120.400 0.045 0.000 2.371 71 D HA -0.103 4.519 4.640 -0.029 0.000 0.234 71 D C 0.446 176.803 176.300 0.096 0.000 1.049 71 D CA 0.589 54.623 54.000 0.058 0.000 0.907 71 D CB 0.117 40.948 40.800 0.051 0.000 0.891 71 D HN 0.189 nan 8.370 nan 0.000 0.531 72 D N -0.190 120.280 120.400 0.117 0.000 2.379 72 D HA 0.019 4.641 4.640 -0.029 0.000 0.208 72 D C 0.423 176.882 176.300 0.264 0.000 1.065 72 D CA 0.194 54.320 54.000 0.210 0.000 0.848 72 D CB 0.368 41.267 40.800 0.165 0.000 0.949 72 D HN 0.310 nan 8.370 nan 0.000 0.509 73 S N -0.430 115.369 115.700 0.165 0.000 2.614 73 S HA 0.662 5.115 4.470 -0.029 0.000 0.265 73 S C 0.744 175.425 174.600 0.135 0.000 1.303 73 S CA 0.129 58.427 58.200 0.164 0.000 1.000 73 S CB 2.117 65.373 63.200 0.093 0.000 0.935 73 S HN 0.294 nan 8.310 nan 0.000 0.551 74 G N 0.159 109.041 108.800 0.138 0.000 2.315 74 G HA2 0.236 4.178 3.960 -0.029 0.000 0.296 74 G HA3 0.236 4.178 3.960 -0.029 0.000 0.296 74 G C -0.956 173.998 174.900 0.089 0.000 1.289 74 G CA -0.583 44.548 45.100 0.052 0.000 0.996 74 G HN 0.936 nan 8.290 nan 0.000 0.487 75 T N 1.014 115.562 114.554 -0.011 0.000 2.767 75 T HA 0.598 4.930 4.350 -0.029 0.000 0.288 75 T C -1.116 173.550 174.700 -0.057 0.000 0.963 75 T CA 0.211 62.331 62.100 0.033 0.000 1.019 75 T CB 0.759 69.635 68.868 0.012 0.000 0.923 75 T HN 0.408 nan 8.240 nan 0.000 0.468 76 Y N 2.837 123.148 120.300 0.017 0.000 2.331 76 Y HA 0.395 4.946 4.550 0.003 0.000 0.338 76 Y C 0.558 176.462 175.900 0.007 0.000 0.976 76 Y CA -1.152 56.956 58.100 0.014 0.000 1.137 76 Y CB 1.004 39.478 38.460 0.024 0.000 1.172 76 Y HN 0.479 nan 8.280 nan 0.000 0.478 77 N N 2.650 121.417 118.700 0.112 0.000 2.426 77 N HA 0.471 5.193 4.740 -0.029 0.000 0.275 77 N C -1.089 174.465 175.510 0.073 0.000 1.019 77 N CA -0.424 52.667 53.050 0.069 0.000 0.941 77 N CB 1.907 40.411 38.487 0.028 0.000 1.123 77 N HN 0.267 nan 8.380 nan 0.000 0.486 78 V N 0.776 120.722 119.914 0.053 0.000 2.581 78 V HA 0.652 4.755 4.120 -0.029 0.000 0.303 78 V C 0.164 176.259 176.094 0.003 0.000 1.041 78 V CA -0.611 61.713 62.300 0.040 0.000 0.907 78 V CB 1.760 33.601 31.823 0.031 0.000 0.994 78 V HN 0.583 nan 8.190 nan 0.000 0.442 79 T N 3.028 117.584 114.554 0.002 0.000 2.928 79 T HA 0.608 4.940 4.350 -0.029 0.000 0.296 79 T C -0.695 173.953 174.700 -0.087 0.000 1.000 79 T CA -0.455 61.592 62.100 -0.088 0.000 0.989 79 T CB 1.765 70.602 68.868 -0.051 0.000 1.005 79 T HN 0.450 nan 8.240 nan 0.000 0.442 80 V N 3.639 123.426 119.914 -0.212 0.000 2.495 80 V HA 0.573 4.675 4.120 -0.029 0.000 0.298 80 V C -1.334 174.604 176.094 -0.260 0.000 1.031 80 V CA -0.925 61.312 62.300 -0.106 0.000 0.871 80 V CB 1.274 33.068 31.823 -0.048 0.000 0.988 80 V HN 0.831 nan 8.190 nan 0.000 0.432 81 Y N 1.682 121.988 120.300 0.011 0.000 2.393 81 Y HA 0.555 5.085 4.550 -0.033 0.000 0.341 81 Y C 0.868 176.775 175.900 0.012 0.000 0.988 81 Y CA -0.612 57.494 58.100 0.010 0.000 1.078 81 Y CB 2.130 40.595 38.460 0.008 0.000 1.203 81 Y HN 0.761 nan 8.280 nan 0.000 0.453 82 S N -0.669 115.118 115.700 0.146 0.000 2.626 82 S HA 0.037 4.489 4.470 -0.029 0.000 0.257 82 S C 1.393 176.051 174.600 0.097 0.000 1.288 82 S CA 0.046 58.301 58.200 0.092 0.000 0.980 82 S CB 0.634 63.870 63.200 0.059 0.000 0.975 82 S HN 0.840 nan 8.310 nan 0.000 0.577 83 T N -0.263 114.330 114.554 0.065 0.000 2.699 83 T HA -0.242 4.090 4.350 -0.029 0.000 0.268 83 T C 1.059 175.788 174.700 0.048 0.000 1.036 83 T CA 1.693 63.825 62.100 0.053 0.000 1.147 83 T CB -1.379 67.513 68.868 0.040 0.000 0.862 83 T HN 0.857 nan 8.240 nan 0.000 0.446 84 N N 1.446 120.175 118.700 0.048 0.000 2.413 84 N HA 0.361 5.084 4.740 -0.029 0.000 0.207 84 N C 1.302 176.843 175.510 0.051 0.000 1.206 84 N CA 0.340 53.414 53.050 0.040 0.000 0.832 84 N CB -0.449 38.058 38.487 0.033 0.000 1.037 84 N HN 0.651 nan 8.380 nan 0.000 0.467 85 G N -1.260 107.583 108.800 0.072 0.000 2.184 85 G HA2 -0.315 3.627 3.960 -0.029 0.000 0.264 85 G HA3 -0.315 3.627 3.960 -0.029 0.000 0.264 85 G C 0.060 175.085 174.900 0.209 0.000 0.975 85 G CA 0.573 45.727 45.100 0.091 0.000 0.642 85 G HN 0.455 nan 8.290 nan 0.000 0.536 86 T N 0.943 115.595 114.554 0.162 0.000 2.799 86 T HA 0.334 4.667 4.350 -0.029 0.000 0.296 86 T C 0.808 175.589 174.700 0.135 0.000 0.947 86 T CA -0.031 62.151 62.100 0.137 0.000 1.141 86 T CB 1.019 69.926 68.868 0.066 0.000 0.891 86 T HN 0.501 nan 8.240 nan 0.000 0.533 87 R N 4.297 124.838 120.500 0.069 0.000 2.413 87 R HA 0.112 4.434 4.340 -0.029 0.000 0.333 87 R C 1.504 177.693 176.300 -0.185 0.000 1.074 87 R CA -0.145 55.787 56.100 -0.281 0.000 0.982 87 R CB -0.367 29.745 30.300 -0.314 0.000 0.981 87 R HN 0.808 nan 8.270 nan 0.000 0.452 88 I N 1.826 122.293 120.570 -0.172 0.000 3.059 88 I HA 0.170 4.322 4.170 -0.029 0.000 0.270 88 I C 0.050 176.103 176.117 -0.107 0.000 1.238 88 I CA 0.324 61.566 61.300 -0.097 0.000 1.478 88 I CB 0.130 38.101 38.000 -0.049 0.000 1.097 88 I HN 0.433 nan 8.210 nan 0.000 0.455 89 L N 0.556 121.679 121.223 -0.166 0.000 2.582 89 L HA 0.569 4.891 4.340 -0.029 0.000 0.257 89 L C -2.248 174.529 176.870 -0.153 0.000 0.974 89 L CA -0.501 54.264 54.840 -0.125 0.000 0.851 89 L CB 2.501 44.510 42.059 -0.083 0.000 1.424 89 L HN -0.013 nan 8.230 nan 0.000 0.412 90 D N 3.267 123.609 120.400 -0.096 0.000 2.318 90 D HA 0.282 4.904 4.640 -0.029 0.000 0.233 90 D C -1.560 174.718 176.300 -0.037 0.000 1.348 90 D CA -0.348 53.606 54.000 -0.076 0.000 0.983 90 D CB 1.167 41.919 40.800 -0.081 0.000 1.416 90 D HN 0.340 nan 8.370 nan 0.000 0.558 91 K N 0.490 120.878 120.400 -0.020 0.000 2.313 91 K HA 0.907 5.209 4.320 -0.029 0.000 0.235 91 K C -0.702 175.908 176.600 0.017 0.000 1.035 91 K CA -1.017 55.269 56.287 -0.002 0.000 0.868 91 K CB 2.095 34.596 32.500 0.000 0.000 1.232 91 K HN 0.354 nan 8.250 nan 0.000 0.459 92 A N 1.690 124.525 122.820 0.026 0.000 2.402 92 A HA 0.581 4.884 4.320 -0.029 0.000 0.291 92 A C -1.142 176.475 177.584 0.055 0.000 1.051 92 A CA -0.689 51.375 52.037 0.045 0.000 0.716 92 A CB 0.520 19.540 19.000 0.032 0.000 1.223 92 A HN 0.507 nan 8.150 nan 0.000 0.425 93 L N 1.925 123.200 121.223 0.087 0.000 2.296 93 L HA 0.410 4.733 4.340 -0.029 0.000 0.286 93 L C -0.540 176.403 176.870 0.122 0.000 1.023 93 L CA -0.773 54.116 54.840 0.082 0.000 0.812 93 L CB 1.879 43.974 42.059 0.060 0.000 1.223 93 L HN 0.770 nan 8.230 nan 0.000 0.421 94 D N 3.901 124.353 120.400 0.087 0.000 2.441 94 D HA 0.239 4.861 4.640 -0.029 0.000 0.221 94 D C -0.730 175.629 176.300 0.098 0.000 1.156 94 D CA -0.394 53.663 54.000 0.095 0.000 0.896 94 D CB 0.889 41.724 40.800 0.058 0.000 1.028 94 D HN 0.187 nan 8.370 nan 0.000 0.509 95 L N 4.788 126.104 121.223 0.156 0.000 2.283 95 L HA 0.398 4.720 4.340 -0.029 0.000 0.287 95 L C -0.384 176.550 176.870 0.106 0.000 1.073 95 L CA -0.000 54.910 54.840 0.118 0.000 0.822 95 L CB 0.242 42.380 42.059 0.132 0.000 1.186 95 L HN 0.296 nan 8.230 nan 0.000 0.436 96 R N 5.855 126.393 120.500 0.063 0.000 2.532 96 R HA 0.632 4.954 4.340 -0.029 0.000 0.295 96 R C -1.052 175.272 176.300 0.040 0.000 0.968 96 R CA -0.838 55.292 56.100 0.051 0.000 0.916 96 R CB 1.882 32.204 30.300 0.037 0.000 1.124 96 R HN 0.604 nan 8.270 nan 0.000 0.463 97 I N 3.226 123.819 120.570 0.038 0.000 2.418 97 I HA 0.185 4.337 4.170 -0.029 0.000 0.287 97 I C -0.621 175.507 176.117 0.019 0.000 1.008 97 I CA -1.081 60.235 61.300 0.027 0.000 1.104 97 I CB 1.894 39.913 38.000 0.032 0.000 1.264 97 I HN 0.280 nan 8.210 nan 0.000 0.438 98 L N 7.574 128.804 121.223 0.012 0.000 2.331 98 L HA 0.330 4.652 4.340 -0.029 0.000 0.278 98 L C 0.109 176.983 176.870 0.007 0.000 1.106 98 L CA 0.610 55.455 54.840 0.009 0.000 0.824 98 L CB 0.366 42.429 42.059 0.005 0.000 1.142 98 L HN 0.553 nan 8.230 nan 0.000 0.443 99 E N 0.000 120.204 120.200 0.006 0.000 2.725 99 E HA 0.000 4.332 4.350 -0.029 0.000 0.291 99 E CA 0.000 56.403 56.400 0.005 0.000 0.976 99 E CB 0.000 29.704 29.700 0.006 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440