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 3alb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.225 176.300 -0.125 0.000 0.000 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.000 1 M CB 0.000 32.549 32.600 -0.084 0.000 0.000 2 Q N 2.273 121.970 119.800 -0.171 0.000 2.241 2 Q HA 0.814 5.154 4.340 0.000 0.000 0.254 2 Q C -0.856 174.881 176.000 -0.439 0.000 0.917 2 Q CA -0.705 54.928 55.803 -0.283 0.000 0.919 2 Q CB 2.318 30.876 28.738 -0.300 0.000 1.237 2 Q HN 0.652 nan 8.270 nan 0.000 0.434 3 I N -2.026 118.260 120.570 -0.474 0.000 3.002 3 I HA 0.636 4.806 4.170 0.000 0.000 0.310 3 I C -1.150 174.593 176.117 -0.624 0.000 1.087 3 I CA -1.227 59.744 61.300 -0.548 0.000 1.017 3 I CB 1.706 39.543 38.000 -0.272 0.000 1.226 3 I HN 0.363 nan 8.210 nan 0.000 0.443 4 F N 2.219 122.146 119.950 -0.038 0.000 2.480 4 F HA 0.718 5.245 4.527 -0.000 0.000 0.329 4 F C -0.301 175.461 175.800 -0.063 0.000 1.091 4 F CA -1.125 56.849 58.000 -0.044 0.000 0.972 4 F CB 2.227 41.202 39.000 -0.041 0.000 1.150 4 F HN 0.099 nan 8.300 nan 0.000 0.467 5 V N 3.133 123.122 119.914 0.126 0.000 2.483 5 V HA 0.341 4.461 4.120 0.000 0.000 0.297 5 V C -0.467 175.631 176.094 0.008 0.000 1.027 5 V CA -1.044 61.273 62.300 0.028 0.000 0.855 5 V CB 1.754 33.587 31.823 0.015 0.000 0.995 5 V HN 0.607 nan 8.190 nan 0.000 0.424 6 K N 3.126 123.478 120.400 -0.080 0.000 2.235 6 K HA 0.512 4.832 4.320 0.000 0.000 0.266 6 K C 0.267 176.877 176.600 0.017 0.000 0.980 6 K CA -0.317 55.929 56.287 -0.069 0.000 0.849 6 K CB 2.066 34.442 32.500 -0.206 0.000 1.098 6 K HN 0.908 nan 8.250 nan 0.000 0.445 7 T N -0.079 114.502 114.554 0.045 0.000 2.828 7 T HA 0.154 4.504 4.350 0.000 0.000 0.290 7 T C 1.594 176.357 174.700 0.104 0.000 1.019 7 T CA -0.810 61.331 62.100 0.070 0.000 1.031 7 T CB 0.631 69.525 68.868 0.044 0.000 1.001 7 T HN 0.342 nan 8.240 nan 0.000 0.531 8 L N 1.408 122.686 121.223 0.093 0.000 2.275 8 L HA -0.025 4.315 4.340 0.000 0.000 0.215 8 L C 2.702 179.600 176.870 0.047 0.000 1.119 8 L CA 1.941 56.826 54.840 0.074 0.000 0.790 8 L CB -1.437 40.646 42.059 0.040 0.000 0.919 8 L HN 1.025 nan 8.230 nan 0.000 0.443 9 T N -3.796 110.782 114.554 0.038 0.000 3.194 9 T HA 0.205 4.555 4.350 0.000 0.000 0.251 9 T C 1.360 176.074 174.700 0.025 0.000 1.132 9 T CA 0.548 62.663 62.100 0.026 0.000 1.028 9 T CB 0.127 69.007 68.868 0.019 0.000 0.976 9 T HN 0.458 nan 8.240 nan 0.000 0.535 10 G N 0.972 109.793 108.800 0.035 0.000 2.157 10 G HA2 -0.241 3.719 3.960 0.000 0.000 0.239 10 G HA3 -0.241 3.719 3.960 0.000 0.000 0.239 10 G C -0.109 174.800 174.900 0.014 0.000 0.982 10 G CA 0.047 45.163 45.100 0.026 0.000 0.650 10 G HN 0.772 nan 8.290 nan 0.000 0.527 11 K N 1.096 121.506 120.400 0.017 0.000 2.201 11 K HA 0.560 4.880 4.320 0.000 0.000 0.278 11 K C -0.397 176.208 176.600 0.008 0.000 1.027 11 K CA -0.144 56.149 56.287 0.010 0.000 0.909 11 K CB 0.594 33.102 32.500 0.013 0.000 1.062 11 K HN 0.059 nan 8.250 nan 0.000 0.465 12 T N 5.321 119.874 114.554 -0.001 0.000 2.794 12 T HA 0.433 4.783 4.350 0.000 0.000 0.280 12 T C -0.111 174.610 174.700 0.036 0.000 0.987 12 T CA -0.691 61.411 62.100 0.003 0.000 0.993 12 T CB 0.422 69.260 68.868 -0.050 0.000 0.939 12 T HN 0.602 nan 8.240 nan 0.000 0.449 13 I N -0.527 120.085 120.570 0.070 0.000 2.846 13 I HA 0.779 4.949 4.170 0.000 0.000 0.307 13 I C -0.545 175.668 176.117 0.160 0.000 1.053 13 I CA -0.904 60.448 61.300 0.088 0.000 1.050 13 I CB 2.371 40.402 38.000 0.052 0.000 1.239 13 I HN 0.321 nan 8.210 nan 0.000 0.439 14 T N 4.955 119.595 114.554 0.144 0.000 2.779 14 T HA 0.641 4.991 4.350 0.000 0.000 0.280 14 T C -0.560 174.149 174.700 0.016 0.000 0.987 14 T CA -0.335 61.845 62.100 0.133 0.000 0.966 14 T CB 1.275 70.254 68.868 0.184 0.000 0.933 14 T HN 0.261 nan 8.240 nan 0.000 0.442 15 L N 3.058 124.248 121.223 -0.056 0.000 2.342 15 L HA 0.522 4.862 4.340 0.000 0.000 0.271 15 L C -0.055 176.758 176.870 -0.095 0.000 1.008 15 L CA -0.732 54.071 54.840 -0.062 0.000 0.818 15 L CB 1.800 43.821 42.059 -0.063 0.000 1.296 15 L HN 0.531 nan 8.230 nan 0.000 0.427 16 E N 2.870 123.030 120.200 -0.067 0.000 2.133 16 E HA 0.608 4.958 4.350 0.000 0.000 0.274 16 E C -0.674 175.889 176.600 -0.063 0.000 0.930 16 E CA -0.297 56.061 56.400 -0.070 0.000 0.770 16 E CB 2.133 31.804 29.700 -0.047 0.000 1.104 16 E HN 0.385 nan 8.360 nan 0.000 0.403 17 V N -0.514 119.356 119.914 -0.074 0.000 3.165 17 V HA 0.648 4.768 4.120 0.000 0.000 0.309 17 V C -0.578 175.480 176.094 -0.060 0.000 1.267 17 V CA -1.006 61.256 62.300 -0.064 0.000 1.067 17 V CB 2.685 34.462 31.823 -0.077 0.000 1.082 17 V HN 0.333 nan 8.190 nan 0.000 0.451 18 E N 0.630 120.799 120.200 -0.051 0.000 2.288 18 E HA 0.514 4.864 4.350 0.000 0.000 0.268 18 E C -2.321 174.251 176.600 -0.047 0.000 0.885 18 E CA -2.202 54.171 56.400 -0.046 0.000 0.767 18 E CB 2.179 31.858 29.700 -0.034 0.000 1.220 18 E HN 0.490 nan 8.360 nan 0.000 0.427 19 P HA -0.202 nan 4.420 nan 0.000 0.217 19 P C 1.177 178.455 177.300 -0.037 0.000 1.148 19 P CA 1.652 64.725 63.100 -0.046 0.000 0.834 19 P CB 0.221 31.897 31.700 -0.040 0.000 0.783 20 S N -2.529 113.152 115.700 -0.032 0.000 2.522 20 S HA -0.044 4.426 4.470 0.000 0.000 0.227 20 S C 0.718 175.305 174.600 -0.022 0.000 0.986 20 S CA 0.126 58.310 58.200 -0.027 0.000 0.929 20 S CB -0.952 62.234 63.200 -0.024 0.000 0.769 20 S HN 0.035 nan 8.310 nan 0.000 0.529 21 D N 3.660 124.046 120.400 -0.023 0.000 2.455 21 D HA 0.183 4.823 4.640 0.000 0.000 0.241 21 D C 0.707 177.004 176.300 -0.004 0.000 1.138 21 D CA 0.564 54.554 54.000 -0.017 0.000 0.877 21 D CB 1.292 42.078 40.800 -0.023 0.000 1.187 21 D HN 0.530 nan 8.370 nan 0.000 0.451 22 T N -0.558 113.998 114.554 0.003 0.000 2.828 22 T HA 0.131 4.481 4.350 0.000 0.000 0.290 22 T C 1.784 176.502 174.700 0.030 0.000 1.019 22 T CA -0.874 61.239 62.100 0.021 0.000 1.031 22 T CB 0.811 69.689 68.868 0.017 0.000 1.001 22 T HN 0.113 nan 8.240 nan 0.000 0.531 23 I N 0.444 121.050 120.570 0.060 0.000 2.286 23 I HA -0.068 4.102 4.170 0.000 0.000 0.248 23 I C 2.574 178.706 176.117 0.026 0.000 1.115 23 I CA 1.317 62.646 61.300 0.049 0.000 1.392 23 I CB -1.535 36.513 38.000 0.079 0.000 1.065 23 I HN 0.797 nan 8.210 nan 0.000 0.418 24 E N 1.660 121.877 120.200 0.027 0.000 2.058 24 E HA -0.227 4.123 4.350 0.000 0.000 0.194 24 E C 1.863 178.468 176.600 0.008 0.000 0.997 24 E CA 1.840 58.250 56.400 0.016 0.000 0.801 24 E CB -0.432 29.277 29.700 0.016 0.000 0.746 24 E HN 0.556 nan 8.360 nan 0.000 0.450 25 N N -0.913 117.790 118.700 0.006 0.000 2.120 25 N HA -0.147 4.593 4.740 0.000 0.000 0.188 25 N C 1.787 177.293 175.510 -0.006 0.000 1.024 25 N CA 1.368 54.417 53.050 -0.002 0.000 0.852 25 N CB 0.029 38.513 38.487 -0.005 0.000 1.003 25 N HN 0.012 nan 8.380 nan 0.000 0.424 26 V N 1.639 121.548 119.914 -0.007 0.000 2.343 26 V HA -0.218 3.902 4.120 0.000 0.000 0.247 26 V C 2.002 178.091 176.094 -0.009 0.000 1.051 26 V CA 1.583 63.875 62.300 -0.014 0.000 1.036 26 V CB -0.403 31.407 31.823 -0.021 0.000 0.654 26 V HN 0.281 nan 8.190 nan 0.000 0.451 27 K N 0.465 120.864 120.400 -0.002 0.000 2.097 27 K HA -0.138 4.182 4.320 0.000 0.000 0.206 27 K C 2.304 178.904 176.600 0.001 0.000 1.049 27 K CA 1.465 57.753 56.287 0.001 0.000 0.933 27 K CB -0.433 32.070 32.500 0.005 0.000 0.717 27 K HN 0.480 nan 8.250 nan 0.000 0.442 28 A N 1.918 124.738 122.820 -0.000 0.000 1.933 28 A HA -0.202 4.118 4.320 0.000 0.000 0.218 28 A C 1.865 179.447 177.584 -0.003 0.000 1.175 28 A CA 1.518 53.554 52.037 -0.001 0.000 0.628 28 A CB -0.256 18.743 19.000 -0.001 0.000 0.814 28 A HN 0.210 nan 8.150 nan 0.000 0.444 29 K N -0.477 119.919 120.400 -0.006 0.000 2.057 29 K HA 0.010 4.330 4.320 0.000 0.000 0.206 29 K C 1.748 178.345 176.600 -0.005 0.000 1.050 29 K CA 1.378 57.660 56.287 -0.008 0.000 0.935 29 K CB -0.329 32.162 32.500 -0.015 0.000 0.715 29 K HN 0.518 nan 8.250 nan 0.000 0.439 30 I N 1.290 121.858 120.570 -0.003 0.000 2.226 30 I HA -0.321 3.849 4.170 0.000 0.000 0.245 30 I C 2.797 178.916 176.117 0.004 0.000 1.100 30 I CA 1.296 62.596 61.300 0.002 0.000 1.374 30 I CB -0.220 37.782 38.000 0.003 0.000 1.057 30 I HN 0.274 nan 8.210 nan 0.000 0.413 31 Q N 0.871 120.673 119.800 0.003 0.000 2.084 31 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 31 Q C 1.700 177.701 176.000 0.003 0.000 0.978 31 Q CA 1.865 57.670 55.803 0.004 0.000 0.844 31 Q CB 0.060 28.800 28.738 0.003 0.000 0.898 31 Q HN 0.442 nan 8.270 nan 0.000 0.426 32 D N 0.308 120.709 120.400 0.001 0.000 2.158 32 D HA -0.171 4.469 4.640 0.000 0.000 0.197 32 D C 1.547 177.849 176.300 0.002 0.000 0.995 32 D CA 1.380 55.380 54.000 0.001 0.000 0.846 32 D CB 0.018 40.818 40.800 -0.001 0.000 0.941 32 D HN 0.343 nan 8.370 nan 0.000 0.456 33 K N -0.221 120.181 120.400 0.003 0.000 2.202 33 K HA 0.051 4.371 4.320 0.000 0.000 0.201 33 K C 1.407 178.011 176.600 0.007 0.000 1.051 33 K CA 0.573 56.863 56.287 0.006 0.000 0.977 33 K CB 0.525 33.029 32.500 0.007 0.000 0.792 33 K HN -0.002 nan 8.250 nan 0.000 0.469 34 E N -0.827 119.378 120.200 0.007 0.000 2.572 34 E HA 0.091 4.441 4.350 0.000 0.000 0.220 34 E C 0.682 177.286 176.600 0.007 0.000 0.945 34 E CA 0.386 56.791 56.400 0.008 0.000 1.070 34 E CB 1.565 31.271 29.700 0.010 0.000 1.090 34 E HN 0.403 nan 8.360 nan 0.000 0.506 35 G N 2.221 111.025 108.800 0.006 0.000 2.148 35 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 35 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 35 G C 0.305 175.208 174.900 0.006 0.000 0.981 35 G CA 0.336 45.439 45.100 0.005 0.000 0.670 35 G HN 0.243 nan 8.290 nan 0.000 0.528 36 I N 1.713 122.287 120.570 0.007 0.000 2.304 36 I HA 0.310 4.480 4.170 0.000 0.000 0.291 36 I C -2.046 174.076 176.117 0.007 0.000 1.018 36 I CA -2.431 58.873 61.300 0.007 0.000 1.260 36 I CB 1.515 39.520 38.000 0.009 0.000 1.390 36 I HN -0.156 nan 8.210 nan 0.000 0.475 37 P HA 0.141 nan 4.420 nan 0.000 0.271 37 P C -2.058 175.246 177.300 0.007 0.000 1.216 37 P CA -1.260 61.843 63.100 0.006 0.000 0.776 37 P CB 0.229 31.932 31.700 0.006 0.000 0.881 38 P HA -0.223 nan 4.420 nan 0.000 0.217 38 P C 0.712 178.017 177.300 0.009 0.000 1.151 38 P CA 1.602 64.707 63.100 0.008 0.000 0.849 38 P CB -0.082 31.623 31.700 0.008 0.000 0.787 39 D N -1.454 118.951 120.400 0.009 0.000 2.263 39 D HA -0.124 4.516 4.640 0.000 0.000 0.208 39 D C 1.516 177.822 176.300 0.009 0.000 0.971 39 D CA 1.029 55.034 54.000 0.009 0.000 0.867 39 D CB -0.394 40.411 40.800 0.008 0.000 0.929 39 D HN 0.202 nan 8.370 nan 0.000 0.492 40 Q N -0.313 119.492 119.800 0.009 0.000 2.280 40 Q HA 0.212 4.552 4.340 0.000 0.000 0.201 40 Q C -0.170 175.837 176.000 0.011 0.000 0.890 40 Q CA 0.140 55.949 55.803 0.009 0.000 0.947 40 Q CB 0.587 29.330 28.738 0.008 0.000 1.081 40 Q HN 0.290 nan 8.270 nan 0.000 0.502 41 Q N 0.338 120.145 119.800 0.011 0.000 2.274 41 Q HA 0.498 4.838 4.340 0.000 0.000 0.260 41 Q C -0.574 175.433 176.000 0.013 0.000 0.974 41 Q CA -0.743 55.068 55.803 0.013 0.000 0.876 41 Q CB 1.464 30.209 28.738 0.012 0.000 1.297 41 Q HN -0.120 nan 8.270 nan 0.000 0.446 42 R N 2.265 122.774 120.500 0.015 0.000 2.476 42 R HA 0.506 4.846 4.340 0.000 0.000 0.305 42 R C -1.035 175.276 176.300 0.018 0.000 0.965 42 R CA -0.514 55.595 56.100 0.014 0.000 0.867 42 R CB 1.087 31.395 30.300 0.013 0.000 1.176 42 R HN 0.592 nan 8.270 nan 0.000 0.447 43 L N 3.966 125.193 121.223 0.007 0.000 2.334 43 L HA 0.632 4.972 4.340 0.000 0.000 0.275 43 L C -0.012 176.860 176.870 0.005 0.000 1.036 43 L CA -0.818 54.028 54.840 0.011 0.000 0.807 43 L CB 1.321 43.373 42.059 -0.011 0.000 1.231 43 L HN 0.433 nan 8.230 nan 0.000 0.438 44 I N 2.104 122.708 120.570 0.056 0.000 2.499 44 I HA 0.382 4.552 4.170 0.000 0.000 0.288 44 I C -1.251 174.976 176.117 0.183 0.000 1.048 44 I CA -0.313 61.032 61.300 0.075 0.000 1.062 44 I CB 2.265 40.314 38.000 0.082 0.000 1.238 44 I HN 0.296 nan 8.210 nan 0.000 0.426 45 F N 5.581 125.485 119.950 -0.077 0.000 2.561 45 F HA 0.679 5.206 4.527 0.001 0.000 0.313 45 F C 0.595 176.384 175.800 -0.019 0.000 1.126 45 F CA -0.514 57.466 58.000 -0.034 0.000 0.918 45 F CB 1.991 40.934 39.000 -0.095 0.000 1.199 45 F HN 0.656 nan 8.300 nan 0.000 0.444 46 A N 3.594 126.042 122.820 -0.621 0.000 2.783 46 A HA 0.142 4.463 4.320 0.000 0.000 0.292 46 A C 1.570 179.045 177.584 -0.182 0.000 1.495 46 A CA 1.590 53.361 52.037 -0.443 0.000 0.787 46 A CB -2.193 16.546 19.000 -0.435 0.000 1.017 46 A HN 2.709 nan 8.150 nan 0.000 0.516 47 G N -1.867 106.855 108.800 -0.130 0.000 2.179 47 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 47 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 47 G C 0.019 174.890 174.900 -0.048 0.000 0.977 47 G CA 1.389 46.437 45.100 -0.085 0.000 0.641 47 G HN 1.732 nan 8.290 nan 0.000 0.533 48 K N 0.509 120.889 120.400 -0.034 0.000 2.270 48 K HA 0.534 4.854 4.320 0.000 0.000 0.255 48 K C 0.239 176.824 176.600 -0.026 0.000 0.936 48 K CA -0.743 55.535 56.287 -0.014 0.000 0.809 48 K CB 1.117 33.624 32.500 0.012 0.000 1.131 48 K HN 0.184 nan 8.250 nan 0.000 0.427 49 Q N 4.457 124.247 119.800 -0.017 0.000 2.274 49 Q HA 0.093 4.433 4.340 0.000 0.000 0.280 49 Q C -0.746 175.223 176.000 -0.051 0.000 1.047 49 Q CA -0.073 55.716 55.803 -0.023 0.000 0.907 49 Q CB 0.528 29.265 28.738 -0.002 0.000 1.171 49 Q HN 0.522 nan 8.270 nan 0.000 0.381 50 L N 3.210 124.366 121.223 -0.111 0.000 2.421 50 L HA 0.342 4.682 4.340 0.000 0.000 0.263 50 L C 0.024 176.903 176.870 0.015 0.000 1.122 50 L CA -0.494 54.228 54.840 -0.196 0.000 0.804 50 L CB 0.981 42.792 42.059 -0.413 0.000 1.150 50 L HN 0.651 nan 8.230 nan 0.000 0.457 51 E N 0.532 120.836 120.200 0.174 0.000 2.197 51 E HA 0.063 4.413 4.350 0.000 0.000 0.281 51 E C -0.249 176.432 176.600 0.135 0.000 0.995 51 E CA -0.668 55.823 56.400 0.152 0.000 0.808 51 E CB 1.482 31.283 29.700 0.169 0.000 1.093 51 E HN 0.469 nan 8.360 nan 0.000 0.394 52 D N 2.770 123.217 120.400 0.078 0.000 2.170 52 D HA -0.183 4.457 4.640 0.000 0.000 0.193 52 D C 1.733 178.069 176.300 0.060 0.000 1.004 52 D CA 1.639 55.674 54.000 0.058 0.000 0.860 52 D CB -0.134 40.688 40.800 0.037 0.000 0.931 52 D HN 0.704 nan 8.370 nan 0.000 0.448 53 G N -0.383 108.451 108.800 0.057 0.000 2.777 53 G HA2 -0.062 3.898 3.960 0.000 0.000 0.211 53 G HA3 -0.062 3.898 3.960 0.000 0.000 0.211 53 G C 0.863 175.779 174.900 0.026 0.000 1.149 53 G CA -0.191 44.929 45.100 0.034 0.000 0.785 53 G HN 0.055 nan 8.290 nan 0.000 0.536 54 R N 0.530 121.062 120.500 0.053 0.000 2.543 54 R HA 0.422 4.762 4.340 0.000 0.000 0.268 54 R C 0.393 176.709 176.300 0.028 0.000 1.067 54 R CA -0.009 56.081 56.100 -0.016 0.000 1.142 54 R CB 0.497 30.717 30.300 -0.133 0.000 1.110 54 R HN 0.237 nan 8.270 nan 0.000 0.549 55 T N -2.608 111.914 114.554 -0.054 0.000 2.948 55 T HA 0.324 4.674 4.350 0.000 0.000 0.285 55 T C 1.737 176.463 174.700 0.043 0.000 1.019 55 T CA -0.908 61.188 62.100 -0.005 0.000 1.013 55 T CB 0.811 69.656 68.868 -0.039 0.000 1.117 55 T HN 0.420 nan 8.240 nan 0.000 0.533 56 L N 0.740 121.984 121.223 0.035 0.000 2.079 56 L HA -0.091 4.249 4.340 0.000 0.000 0.210 56 L C 3.124 179.987 176.870 -0.011 0.000 1.081 56 L CA 1.573 56.425 54.840 0.020 0.000 0.752 56 L CB -0.757 41.272 42.059 -0.051 0.000 0.896 56 L HN 0.893 nan 8.230 nan 0.000 0.433 57 S N -0.212 115.465 115.700 -0.038 0.000 2.368 57 S HA -0.219 4.251 4.470 0.000 0.000 0.225 57 S C 1.652 176.207 174.600 -0.074 0.000 1.030 57 S CA 1.576 59.747 58.200 -0.049 0.000 0.999 57 S CB -0.242 62.929 63.200 -0.048 0.000 0.844 57 S HN 0.401 nan 8.310 nan 0.000 0.459 58 D N -0.015 120.299 120.400 -0.144 0.000 2.172 58 D HA -0.128 4.512 4.640 0.000 0.000 0.196 58 D C 1.029 177.143 176.300 -0.311 0.000 0.999 58 D CA 1.361 55.193 54.000 -0.281 0.000 0.856 58 D CB -0.288 40.234 40.800 -0.462 0.000 0.934 58 D HN 0.652 nan 8.370 nan 0.000 0.453 59 Y N -0.600 119.689 120.300 -0.018 0.000 2.457 59 Y HA 0.088 4.637 4.550 -0.001 0.000 0.263 59 Y C 0.632 176.538 175.900 0.011 0.000 1.164 59 Y CA -0.436 57.673 58.100 0.014 0.000 1.274 59 Y CB 0.204 38.658 38.460 -0.010 0.000 1.097 59 Y HN -0.190 nan 8.280 nan 0.000 0.523 60 N N 1.146 119.890 118.700 0.074 0.000 2.740 60 N HA -0.226 4.514 4.740 0.000 0.000 0.248 60 N C -0.951 174.540 175.510 -0.032 0.000 1.062 60 N CA 0.334 53.412 53.050 0.048 0.000 0.704 60 N CB -1.452 37.099 38.487 0.108 0.000 0.968 60 N HN 0.384 nan 8.380 nan 0.000 0.547 61 I N 0.982 121.444 120.570 -0.180 0.000 2.352 61 I HA 0.119 4.290 4.170 0.000 0.000 0.290 61 I C 1.015 177.021 176.117 -0.186 0.000 1.036 61 I CA -0.043 61.020 61.300 -0.395 0.000 1.336 61 I CB 0.857 38.536 38.000 -0.535 0.000 1.407 61 I HN 0.177 nan 8.210 nan 0.000 0.497 62 Q N 4.787 124.511 119.800 -0.127 0.000 2.712 62 Q HA 0.369 4.709 4.340 0.000 0.000 0.267 62 Q C -0.344 175.607 176.000 -0.082 0.000 1.062 62 Q CA -1.219 54.541 55.803 -0.072 0.000 0.888 62 Q CB 1.605 30.332 28.738 -0.019 0.000 1.374 62 Q HN 0.408 nan 8.270 nan 0.000 0.498 63 K N 1.088 121.449 120.400 -0.066 0.000 2.511 63 K HA -0.155 4.165 4.320 0.000 0.000 0.280 63 K C -0.529 176.024 176.600 -0.078 0.000 1.008 63 K CA 0.948 57.182 56.287 -0.087 0.000 1.050 63 K CB 0.107 32.575 32.500 -0.054 0.000 0.889 63 K HN 0.613 nan 8.250 nan 0.000 0.484 64 E N 0.654 120.742 120.200 -0.186 0.000 3.170 64 E HA -0.218 4.132 4.350 0.000 0.000 0.284 64 E C -0.707 175.938 176.600 0.074 0.000 0.967 64 E CA 0.613 56.923 56.400 -0.149 0.000 0.919 64 E CB -1.072 28.701 29.700 0.121 0.000 1.469 64 E HN 0.601 nan 8.360 nan 0.000 0.444 65 S N 0.248 115.951 115.700 0.006 0.000 2.576 65 S HA 0.193 4.663 4.470 0.000 0.000 0.272 65 S C 0.309 175.010 174.600 0.168 0.000 1.352 65 S CA 0.149 58.418 58.200 0.116 0.000 1.021 65 S CB 1.104 64.297 63.200 -0.012 0.000 0.887 65 S HN 0.160 nan 8.310 nan 0.000 0.542 66 T N 3.411 118.127 114.554 0.270 0.000 2.786 66 T HA 0.471 4.821 4.350 0.000 0.000 0.283 66 T C -0.259 174.550 174.700 0.182 0.000 0.992 66 T CA -0.472 61.748 62.100 0.199 0.000 0.954 66 T CB 0.302 69.244 68.868 0.123 0.000 0.934 66 T HN 0.319 nan 8.240 nan 0.000 0.440 67 L N 2.871 124.137 121.223 0.072 0.000 2.375 67 L HA 0.591 4.931 4.340 0.000 0.000 0.268 67 L C -0.074 176.734 176.870 -0.103 0.000 1.058 67 L CA -1.052 53.848 54.840 0.100 0.000 0.803 67 L CB 0.942 43.025 42.059 0.040 0.000 1.212 67 L HN 0.655 nan 8.230 nan 0.000 0.451 68 H N 0.628 119.755 119.070 0.095 0.000 2.573 68 H HA 0.611 5.168 4.556 0.001 0.000 0.351 68 H C -1.001 174.348 175.328 0.035 0.000 1.163 68 H CA -0.544 55.537 56.048 0.055 0.000 1.205 68 H CB 2.189 31.972 29.762 0.035 0.000 1.605 68 H HN 0.252 nan 8.280 nan 0.000 0.525 69 L N 3.251 124.556 121.223 0.136 0.000 2.385 69 L HA 0.632 4.972 4.340 0.000 0.000 0.273 69 L C -1.263 175.650 176.870 0.071 0.000 0.990 69 L CA -0.834 54.052 54.840 0.077 0.000 0.821 69 L CB 1.479 43.566 42.059 0.046 0.000 1.279 69 L HN 0.547 nan 8.230 nan 0.000 0.412 70 V N 2.658 122.601 119.914 0.049 0.000 2.914 70 V HA 0.628 4.748 4.120 0.000 0.000 0.314 70 V C -0.386 175.723 176.094 0.024 0.000 1.084 70 V CA -0.968 61.353 62.300 0.035 0.000 0.963 70 V CB 1.775 33.614 31.823 0.026 0.000 1.025 70 V HN 0.749 nan 8.190 nan 0.000 0.432 71 L N 3.027 124.262 121.223 0.019 0.000 2.395 71 L HA 0.617 4.957 4.340 0.000 0.000 0.269 71 L C 0.444 177.322 176.870 0.012 0.000 1.133 71 L CA -0.468 54.380 54.840 0.015 0.000 0.812 71 L CB 0.869 42.935 42.059 0.013 0.000 1.125 71 L HN 0.679 nan 8.230 nan 0.000 0.452 72 R N 3.830 124.336 120.500 0.011 0.000 2.407 72 R HA 0.512 4.852 4.340 0.000 0.000 0.298 72 R C -1.258 175.047 176.300 0.008 0.000 1.166 72 R CA -0.371 55.735 56.100 0.009 0.000 1.006 72 R CB 0.502 30.807 30.300 0.009 0.000 1.145 72 R HN 0.586 nan 8.270 nan 0.000 0.538 73 L N 2.276 123.503 121.223 0.007 0.000 2.335 73 L HA 0.643 4.983 4.340 0.000 0.000 0.268 73 L C 0.595 177.468 176.870 0.005 0.000 1.016 73 L CA -1.222 53.622 54.840 0.006 0.000 0.805 73 L CB 1.168 43.230 42.059 0.006 0.000 1.311 73 L HN 0.191 nan 8.230 nan 0.000 0.456 74 R N 0.196 120.699 120.500 0.005 0.000 2.393 74 R HA 0.431 4.771 4.340 0.000 0.000 0.315 74 R C 0.355 176.657 176.300 0.004 0.000 0.952 74 R CA 0.280 56.382 56.100 0.004 0.000 0.842 74 R CB 1.524 31.826 30.300 0.004 0.000 1.163 74 R HN 0.956 nan 8.270 nan 0.000 0.450 75 G N 1.568 110.370 108.800 0.003 0.000 2.195 75 G HA2 -0.232 3.728 3.960 0.000 0.000 0.246 75 G HA3 -0.232 3.728 3.960 0.000 0.000 0.246 75 G C 0.244 175.145 174.900 0.003 0.000 0.984 75 G CA -0.061 45.041 45.100 0.003 0.000 0.633 75 G HN 0.919 nan 8.290 nan 0.000 0.525 76 G N 0.000 108.802 108.800 0.003 0.000 5.446 76 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 76 G CA 0.000 45.102 45.100 0.003 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925