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 2dwl_1_C DATA FIRST_RESID 1 DATA SEQUENCE MPVAHVALPV PLPRTFDYLL PEGMTVKAGC RVRVPFGKQQ ERIGIVVSVS DATA SEQUENCE DASELPLNEL KAVVEVLDSE PVFTHSVWRL LLWAADYYHH PIGDVLFHAL DATA SEQUENCE PILLR 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 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 P HA 0.530 nan 4.420 nan 0.000 0.310 2 P C -1.008 176.260 177.300 -0.054 0.000 1.351 2 P CA 0.082 63.166 63.100 -0.027 0.000 1.116 2 P CB 1.510 33.198 31.700 -0.020 0.000 1.589 3 V N 1.230 121.099 119.914 -0.075 0.000 2.376 3 V HA 0.683 4.803 4.120 -0.001 0.000 0.287 3 V C 0.008 175.961 176.094 -0.235 0.000 1.015 3 V CA -1.083 61.115 62.300 -0.170 0.000 0.834 3 V CB 1.228 32.926 31.823 -0.208 0.000 1.001 3 V HN 0.261 nan 8.190 nan 0.000 0.428 4 A N 4.257 126.956 122.820 -0.201 0.000 2.260 4 A HA 0.602 4.921 4.320 -0.001 0.000 0.308 4 A C -0.099 177.362 177.584 -0.205 0.000 1.254 4 A CA -0.451 51.504 52.037 -0.137 0.000 0.874 4 A CB 0.048 19.012 19.000 -0.059 0.000 1.153 4 A HN 0.856 nan 8.150 nan 0.000 0.527 5 H N 2.487 121.563 119.070 0.009 0.000 2.705 5 H HA 0.326 4.881 4.556 -0.002 0.000 0.291 5 H C -0.576 174.760 175.328 0.013 0.000 1.085 5 H CA 0.064 56.120 56.048 0.014 0.000 1.357 5 H CB 0.872 30.645 29.762 0.019 0.000 1.419 5 H HN 0.353 nan 8.280 nan 0.000 0.462 6 V N 2.676 122.645 119.914 0.091 0.000 2.435 6 V HA 0.446 4.565 4.120 -0.001 0.000 0.290 6 V C 0.586 176.716 176.094 0.059 0.000 1.030 6 V CA -0.999 61.336 62.300 0.058 0.000 0.881 6 V CB 1.460 33.296 31.823 0.022 0.000 0.983 6 V HN 0.833 nan 8.190 nan 0.000 0.445 7 A N 5.842 128.691 122.820 0.049 0.000 2.316 7 A HA 0.891 5.210 4.320 -0.001 0.000 0.284 7 A C -0.661 176.940 177.584 0.028 0.000 1.115 7 A CA -0.374 51.688 52.037 0.043 0.000 0.812 7 A CB 0.465 19.488 19.000 0.039 0.000 1.064 7 A HN 0.809 nan 8.150 nan 0.000 0.489 8 L N 1.764 123.002 121.223 0.024 0.000 2.409 8 L HA 0.441 4.780 4.340 -0.001 0.000 0.262 8 L C -2.183 174.695 176.870 0.012 0.000 0.992 8 L CA -1.732 53.116 54.840 0.013 0.000 0.817 8 L CB 2.391 44.454 42.059 0.006 0.000 1.350 8 L HN 0.485 nan 8.230 nan 0.000 0.411 9 P HA 0.076 nan 4.420 nan 0.000 0.226 9 P C -0.124 177.175 177.300 -0.002 0.000 1.758 9 P CA -0.273 62.831 63.100 0.006 0.000 0.896 9 P CB -0.390 31.313 31.700 0.005 0.000 1.784 10 V N -2.208 117.704 119.914 -0.004 0.000 3.230 10 V HA 0.043 4.162 4.120 -0.001 0.000 0.302 10 V C -1.823 174.261 176.094 -0.017 0.000 1.158 10 V CA -1.432 60.860 62.300 -0.013 0.000 1.279 10 V CB -1.185 30.627 31.823 -0.017 0.000 0.983 10 V HN 0.129 nan 8.190 nan 0.000 0.506 11 P HA 0.109 nan 4.420 nan 0.000 0.270 11 P C 1.166 178.446 177.300 -0.033 0.000 1.227 11 P CA -0.254 62.831 63.100 -0.027 0.000 0.788 11 P CB 0.331 32.018 31.700 -0.021 0.000 0.926 12 L N 1.542 122.734 121.223 -0.050 0.000 2.156 12 L HA -0.151 4.188 4.340 -0.001 0.000 0.248 12 L C -1.115 175.728 176.870 -0.045 0.000 1.108 12 L CA 1.859 56.656 54.840 -0.072 0.000 0.842 12 L CB -1.539 40.478 42.059 -0.069 0.000 0.950 12 L HN 0.466 nan 8.230 nan 0.000 0.441 13 P HA 0.179 nan 4.420 nan 0.000 0.291 13 P C -1.506 175.818 177.300 0.041 0.000 1.378 13 P CA -0.432 62.676 63.100 0.014 0.000 0.853 13 P CB 0.466 32.176 31.700 0.017 0.000 1.002 14 R N 1.402 121.936 120.500 0.058 0.000 2.288 14 R HA 0.478 4.817 4.340 -0.001 0.000 0.330 14 R C 0.042 176.433 176.300 0.152 0.000 1.069 14 R CA -0.383 55.750 56.100 0.055 0.000 0.941 14 R CB -0.058 30.275 30.300 0.055 0.000 0.998 14 R HN 0.261 nan 8.270 nan 0.000 0.452 15 T N 2.402 117.018 114.554 0.103 0.000 2.926 15 T HA 0.602 4.951 4.350 -0.001 0.000 0.289 15 T C -1.326 173.468 174.700 0.158 0.000 1.054 15 T CA -0.744 61.533 62.100 0.295 0.000 1.015 15 T CB 0.827 69.841 68.868 0.243 0.000 1.167 15 T HN 0.396 nan 8.240 nan 0.000 0.526 16 F N 2.165 122.245 119.950 0.217 0.000 2.402 16 F HA 0.421 4.947 4.527 -0.002 0.000 0.355 16 F C 0.107 176.090 175.800 0.305 0.000 1.123 16 F CA -1.419 56.734 58.000 0.255 0.000 1.021 16 F CB 1.004 40.253 39.000 0.415 0.000 1.160 16 F HN 0.428 nan 8.300 nan 0.000 0.451 17 D N 2.688 123.212 120.400 0.206 0.000 2.351 17 D HA 0.275 4.914 4.640 -0.001 0.000 0.251 17 D C -0.964 175.337 176.300 0.002 0.000 1.137 17 D CA 0.559 54.650 54.000 0.152 0.000 0.879 17 D CB 0.448 41.270 40.800 0.037 0.000 1.181 17 D HN 0.274 nan 8.370 nan 0.000 0.448 18 Y N 0.626 120.994 120.300 0.114 0.000 2.524 18 Y HA 0.386 4.935 4.550 -0.002 0.000 0.347 18 Y C -0.477 175.466 175.900 0.073 0.000 1.005 18 Y CA -1.244 56.915 58.100 0.099 0.000 1.025 18 Y CB 1.333 39.860 38.460 0.112 0.000 1.275 18 Y HN 0.204 nan 8.280 nan 0.000 0.460 19 L N 3.397 124.718 121.223 0.165 0.000 2.350 19 L HA 0.424 4.763 4.340 -0.001 0.000 0.275 19 L C -1.056 175.885 176.870 0.118 0.000 1.099 19 L CA -0.518 54.389 54.840 0.111 0.000 0.808 19 L CB 0.545 42.642 42.059 0.064 0.000 1.149 19 L HN 0.457 nan 8.230 nan 0.000 0.442 20 L N 6.481 127.757 121.223 0.089 0.000 2.281 20 L HA 0.402 4.741 4.340 -0.001 0.000 0.285 20 L C -1.811 175.092 176.870 0.056 0.000 1.074 20 L CA -1.400 53.484 54.840 0.073 0.000 0.817 20 L CB 0.431 42.526 42.059 0.059 0.000 1.168 20 L HN 0.579 nan 8.230 nan 0.000 0.434 21 P HA 0.046 nan 4.420 nan 0.000 0.271 21 P C -0.175 177.144 177.300 0.032 0.000 1.233 21 P CA -0.489 62.636 63.100 0.041 0.000 0.789 21 P CB 0.482 32.205 31.700 0.040 0.000 0.951 22 E N 1.101 121.316 120.200 0.026 0.000 2.417 22 E HA 0.079 4.428 4.350 -0.001 0.000 0.261 22 E C 0.981 177.592 176.600 0.018 0.000 1.000 22 E CA 1.073 57.485 56.400 0.020 0.000 0.919 22 E CB -0.472 29.238 29.700 0.017 0.000 0.955 22 E HN 0.765 nan 8.360 nan 0.000 0.455 23 G N 4.040 112.849 108.800 0.016 0.000 2.179 23 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.260 23 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.260 23 G C 0.338 175.246 174.900 0.013 0.000 0.977 23 G CA 0.520 45.628 45.100 0.013 0.000 0.641 23 G HN 0.574 nan 8.290 nan 0.000 0.533 24 M N 1.626 121.237 119.600 0.018 0.000 2.233 24 M HA 0.629 5.108 4.480 -0.001 0.000 0.355 24 M C -0.001 176.309 176.300 0.017 0.000 1.191 24 M CA -0.053 55.258 55.300 0.018 0.000 1.101 24 M CB 1.519 34.133 32.600 0.024 0.000 1.592 24 M HN 0.182 nan 8.290 nan 0.000 0.461 25 T N 4.991 119.552 114.554 0.011 0.000 2.841 25 T HA 0.759 5.108 4.350 -0.001 0.000 0.283 25 T C -1.455 173.247 174.700 0.003 0.000 1.000 25 T CA -0.559 61.545 62.100 0.008 0.000 0.977 25 T CB 0.975 69.843 68.868 0.001 0.000 0.979 25 T HN 0.729 nan 8.240 nan 0.000 0.446 26 V N 2.561 122.478 119.914 0.004 0.000 2.891 26 V HA 0.783 4.902 4.120 -0.001 0.000 0.304 26 V C -1.028 175.059 176.094 -0.011 0.000 1.171 26 V CA -1.259 61.039 62.300 -0.004 0.000 0.943 26 V CB 1.698 33.525 31.823 0.007 0.000 1.037 26 V HN 1.055 nan 8.190 nan 0.000 0.427 27 K N 3.154 123.532 120.400 -0.038 0.000 2.306 27 K HA 0.947 5.266 4.320 -0.001 0.000 0.236 27 K C 0.087 176.626 176.600 -0.103 0.000 1.013 27 K CA -0.411 55.842 56.287 -0.056 0.000 0.857 27 K CB 2.072 34.530 32.500 -0.070 0.000 1.214 27 K HN 1.364 nan 8.250 nan 0.000 0.449 28 A N 0.143 122.883 122.820 -0.132 0.000 2.567 28 A HA 0.372 4.691 4.320 -0.001 0.000 0.240 28 A C 1.182 178.412 177.584 -0.590 0.000 1.053 28 A CA 0.988 52.873 52.037 -0.254 0.000 0.755 28 A CB -1.247 17.632 19.000 -0.201 0.000 0.978 28 A HN 1.184 nan 8.150 nan 0.000 0.507 29 G N 0.573 108.936 108.800 -0.727 0.000 2.179 29 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.220 29 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.220 29 G C 0.175 174.955 174.900 -0.201 0.000 0.990 29 G CA 0.015 44.648 45.100 -0.777 0.000 0.646 29 G HN 1.227 nan 8.290 nan 0.000 0.517 30 C N 1.009 120.233 119.300 -0.127 0.000 2.358 30 C HA 0.796 5.255 4.460 -0.001 0.000 0.342 30 C C 0.880 175.875 174.990 0.008 0.000 1.234 30 C CA -1.057 57.931 59.018 -0.049 0.000 1.969 30 C CB 0.929 28.638 27.740 -0.051 0.000 2.346 30 C HN 0.531 nan 8.230 nan 0.000 0.525 31 R N 1.197 121.707 120.500 0.016 0.000 2.441 31 R HA 0.613 4.952 4.340 -0.001 0.000 0.284 31 R C -0.249 176.071 176.300 0.033 0.000 1.070 31 R CA -0.088 56.044 56.100 0.054 0.000 1.047 31 R CB 0.642 30.976 30.300 0.057 0.000 1.016 31 R HN 0.726 nan 8.270 nan 0.000 0.477 32 V N -0.853 119.081 119.914 0.034 0.000 3.078 32 V HA 0.596 4.715 4.120 -0.001 0.000 0.311 32 V C -0.550 175.522 176.094 -0.036 0.000 1.138 32 V CA -1.227 61.068 62.300 -0.008 0.000 1.007 32 V CB 2.109 33.917 31.823 -0.025 0.000 1.045 32 V HN 0.704 nan 8.190 nan 0.000 0.432 33 R N 1.399 121.871 120.500 -0.046 0.000 2.294 33 R HA 0.812 5.152 4.340 -0.001 0.000 0.319 33 R C -0.812 175.431 176.300 -0.095 0.000 0.984 33 R CA -0.244 55.820 56.100 -0.059 0.000 0.861 33 R CB 1.693 31.977 30.300 -0.027 0.000 1.104 33 R HN 1.104 nan 8.270 nan 0.000 0.451 34 V N 1.542 121.367 119.914 -0.147 0.000 3.160 34 V HA 0.718 4.837 4.120 -0.001 0.000 0.310 34 V C -2.849 173.269 176.094 0.040 0.000 1.181 34 V CA -2.821 59.369 62.300 -0.184 0.000 1.047 34 V CB 2.143 33.458 31.823 -0.846 0.000 1.068 34 V HN 0.639 nan 8.190 nan 0.000 0.441 35 P HA 0.575 nan 4.420 nan 0.000 0.277 35 P C -1.514 176.059 177.300 0.455 0.000 1.240 35 P CA -0.018 63.265 63.100 0.305 0.000 0.798 35 P CB 0.401 32.264 31.700 0.272 0.000 0.979 36 F N 1.273 121.296 119.950 0.121 0.000 2.722 36 F HA 0.513 5.039 4.527 -0.002 0.000 0.336 36 F C 0.079 175.913 175.800 0.056 0.000 1.216 36 F CA 0.435 58.493 58.000 0.096 0.000 1.065 36 F CB 1.106 40.121 39.000 0.025 0.000 1.325 36 F HN 0.682 nan 8.300 nan 0.000 0.524 37 G N 4.582 113.271 108.800 -0.184 0.000 2.781 37 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.683 37 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.683 37 G C 0.164 175.053 174.900 -0.019 0.000 1.390 37 G CA -0.239 44.808 45.100 -0.090 0.000 0.850 37 G HN 1.005 nan 8.290 nan 0.000 0.557 38 K N -0.214 120.178 120.400 -0.014 0.000 2.585 38 K HA -0.014 4.305 4.320 -0.001 0.000 0.194 38 K C 1.709 178.320 176.600 0.019 0.000 1.037 38 K CA 2.072 58.359 56.287 -0.000 0.000 0.964 38 K CB -0.176 32.322 32.500 -0.003 0.000 0.787 38 K HN 0.623 nan 8.250 nan 0.000 0.488 39 Q N -1.168 118.653 119.800 0.035 0.000 2.497 39 Q HA 0.004 4.343 4.340 -0.001 0.000 0.201 39 Q C -0.073 175.960 176.000 0.055 0.000 0.724 39 Q CA -0.254 55.573 55.803 0.041 0.000 0.923 39 Q CB 0.358 29.116 28.738 0.033 0.000 1.302 39 Q HN 0.294 nan 8.270 nan 0.000 0.484 40 Q N 1.176 121.020 119.800 0.073 0.000 2.185 40 Q HA 0.470 4.809 4.340 -0.001 0.000 0.225 40 Q C -0.554 175.507 176.000 0.103 0.000 0.983 40 Q CA -0.500 55.348 55.803 0.076 0.000 0.950 40 Q CB 1.204 29.980 28.738 0.062 0.000 1.176 40 Q HN -0.033 nan 8.270 nan 0.000 0.510 41 E N 0.008 120.246 120.200 0.064 0.000 2.264 41 E HA 0.619 4.968 4.350 -0.001 0.000 0.260 41 E C -0.736 175.858 176.600 -0.010 0.000 0.961 41 E CA -0.983 55.446 56.400 0.049 0.000 0.834 41 E CB 1.839 31.553 29.700 0.023 0.000 1.230 41 E HN 0.399 nan 8.360 nan 0.000 0.412 42 R N 0.331 120.791 120.500 -0.066 0.000 2.690 42 R HA 0.418 4.757 4.340 -0.001 0.000 0.269 42 R C -1.019 175.169 176.300 -0.186 0.000 1.037 42 R CA -0.730 55.266 56.100 -0.174 0.000 0.877 42 R CB 1.358 31.458 30.300 -0.333 0.000 1.255 42 R HN 0.446 nan 8.270 nan 0.000 0.467 43 I N 0.930 121.375 120.570 -0.208 0.000 2.396 43 I HA 0.461 4.630 4.170 -0.001 0.000 0.292 43 I C 0.767 176.792 176.117 -0.153 0.000 0.999 43 I CA -0.142 61.086 61.300 -0.120 0.000 1.310 43 I CB 1.628 39.617 38.000 -0.019 0.000 1.404 43 I HN 0.702 nan 8.210 nan 0.000 0.496 44 G N 5.929 114.750 108.800 0.035 0.000 2.818 44 G HA2 0.792 4.751 3.960 -0.001 0.000 0.286 44 G HA3 0.792 4.751 3.960 -0.001 0.000 0.286 44 G C -1.252 173.873 174.900 0.376 0.000 1.364 44 G CA -0.564 44.646 45.100 0.185 0.000 0.938 44 G HN 0.455 nan 8.290 nan 0.000 0.490 45 I N 0.793 121.586 120.570 0.372 0.000 2.439 45 I HA 0.230 4.399 4.170 -0.001 0.000 0.285 45 I C -0.146 176.106 176.117 0.224 0.000 1.021 45 I CA -0.841 60.596 61.300 0.227 0.000 1.091 45 I CB 2.224 40.294 38.000 0.115 0.000 1.242 45 I HN 0.104 nan 8.210 nan 0.000 0.439 46 V N 7.383 127.391 119.914 0.157 0.000 2.540 46 V HA -0.028 4.092 4.120 -0.001 0.000 0.297 46 V C 1.060 177.296 176.094 0.238 0.000 1.024 46 V CA 0.198 62.593 62.300 0.158 0.000 1.105 46 V CB 1.116 32.991 31.823 0.087 0.000 0.938 46 V HN 0.622 nan 8.190 nan 0.000 0.482 47 V N 3.208 123.295 119.914 0.287 0.000 2.992 47 V HA 0.136 4.255 4.120 -0.001 0.000 0.250 47 V C 0.741 177.036 176.094 0.335 0.000 1.090 47 V CA 1.188 63.736 62.300 0.412 0.000 1.101 47 V CB -0.026 31.963 31.823 0.277 0.000 0.743 47 V HN 1.021 nan 8.190 nan 0.000 0.468 48 S N -1.712 114.113 115.700 0.208 0.000 2.627 48 S HA 0.625 5.094 4.470 -0.001 0.000 0.268 48 S C -1.415 173.253 174.600 0.113 0.000 1.130 48 S CA -0.680 57.611 58.200 0.151 0.000 0.819 48 S CB 2.215 65.505 63.200 0.150 0.000 1.100 48 S HN -0.063 nan 8.310 nan 0.000 0.465 49 V N 2.155 122.121 119.914 0.086 0.000 2.447 49 V HA 0.803 4.922 4.120 -0.001 0.000 0.292 49 V C 0.174 176.305 176.094 0.061 0.000 1.021 49 V CA 0.142 62.486 62.300 0.072 0.000 0.850 49 V CB 0.908 32.763 31.823 0.054 0.000 1.005 49 V HN 1.258 nan 8.190 nan 0.000 0.426 50 S N 2.150 117.887 115.700 0.061 0.000 2.823 50 S HA 0.546 5.015 4.470 -0.001 0.000 0.316 50 S C -0.098 174.527 174.600 0.042 0.000 1.116 50 S CA -0.606 57.623 58.200 0.049 0.000 0.911 50 S CB 2.349 65.578 63.200 0.048 0.000 1.276 50 S HN 0.516 nan 8.310 nan 0.000 0.565 51 D N 0.772 121.192 120.400 0.034 0.000 2.424 51 D HA 0.560 5.199 4.640 -0.001 0.000 0.220 51 D C -0.182 176.132 176.300 0.024 0.000 1.150 51 D CA 0.331 54.347 54.000 0.028 0.000 0.831 51 D CB 0.885 41.698 40.800 0.023 0.000 0.981 51 D HN 0.709 nan 8.370 nan 0.000 0.500 52 A N -0.085 122.750 122.820 0.026 0.000 2.547 52 A HA 0.570 4.889 4.320 -0.001 0.000 0.297 52 A C -0.882 176.714 177.584 0.020 0.000 1.056 52 A CA -0.579 51.470 52.037 0.020 0.000 0.688 52 A CB 2.013 21.022 19.000 0.015 0.000 1.282 52 A HN -0.067 nan 8.150 nan 0.000 0.400 53 S N 0.410 116.117 115.700 0.012 0.000 2.526 53 S HA 0.507 4.976 4.470 -0.001 0.000 0.293 53 S C -0.135 174.460 174.600 -0.008 0.000 1.092 53 S CA -0.274 57.929 58.200 0.005 0.000 0.980 53 S CB 1.654 64.856 63.200 0.002 0.000 1.048 53 S HN 0.615 nan 8.310 nan 0.000 0.483 54 E N 2.073 122.263 120.200 -0.017 0.000 2.335 54 E HA 0.321 4.671 4.350 -0.001 0.000 0.191 54 E C -1.018 175.563 176.600 -0.030 0.000 1.150 54 E CA 0.381 56.767 56.400 -0.023 0.000 1.001 54 E CB -0.253 29.430 29.700 -0.027 0.000 1.127 54 E HN 0.423 nan 8.360 nan 0.000 0.462 55 L N -1.007 120.199 121.223 -0.029 0.000 2.469 55 L HA 0.424 4.763 4.340 -0.001 0.000 0.256 55 L C -2.464 174.391 176.870 -0.025 0.000 1.006 55 L CA -2.565 52.255 54.840 -0.034 0.000 0.832 55 L CB 0.969 42.998 42.059 -0.049 0.000 1.421 55 L HN -0.231 nan 8.230 nan 0.000 0.410 56 P HA 0.043 nan 4.420 nan 0.000 0.260 56 P C 0.275 177.566 177.300 -0.015 0.000 1.172 56 P CA -0.108 62.981 63.100 -0.017 0.000 0.760 56 P CB 0.268 31.957 31.700 -0.018 0.000 0.773 57 L N 2.483 123.702 121.223 -0.007 0.000 2.784 57 L HA -0.051 4.289 4.340 -0.001 0.000 0.247 57 L C 1.671 178.541 176.870 -0.000 0.000 1.162 57 L CA 1.375 56.215 54.840 -0.000 0.000 0.881 57 L CB -1.359 40.704 42.059 0.006 0.000 1.032 57 L HN 0.501 nan 8.230 nan 0.000 0.446 58 N N -0.386 118.310 118.700 -0.006 0.000 2.325 58 N HA -0.078 4.661 4.740 -0.001 0.000 0.220 58 N C 1.510 177.012 175.510 -0.013 0.000 1.176 58 N CA 0.351 53.397 53.050 -0.005 0.000 0.861 58 N CB 0.565 39.050 38.487 -0.004 0.000 1.230 58 N HN 0.478 nan 8.380 nan 0.000 0.479 59 E N 1.083 121.270 120.200 -0.022 0.000 2.481 59 E HA 0.037 4.386 4.350 -0.001 0.000 0.195 59 E C 0.462 177.032 176.600 -0.051 0.000 1.047 59 E CA -0.047 56.334 56.400 -0.032 0.000 0.867 59 E CB 0.066 29.746 29.700 -0.034 0.000 0.858 59 E HN 0.396 nan 8.360 nan 0.000 0.513 60 L N -0.445 120.745 121.223 -0.054 0.000 2.334 60 L HA 0.614 4.953 4.340 -0.001 0.000 0.275 60 L C -0.360 176.466 176.870 -0.073 0.000 1.036 60 L CA -1.365 53.418 54.840 -0.096 0.000 0.807 60 L CB 1.147 43.144 42.059 -0.104 0.000 1.231 60 L HN -0.300 nan 8.230 nan 0.000 0.438 61 K N 1.551 121.880 120.400 -0.118 0.000 2.149 61 K HA 0.591 4.910 4.320 -0.001 0.000 0.245 61 K C -0.105 176.546 176.600 0.085 0.000 1.024 61 K CA -0.011 56.269 56.287 -0.012 0.000 0.899 61 K CB 0.779 33.291 32.500 0.021 0.000 1.038 61 K HN 0.824 nan 8.250 nan 0.000 0.496 62 A N 0.600 123.505 122.820 0.142 0.000 2.312 62 A HA 0.464 4.783 4.320 -0.001 0.000 0.326 62 A C -0.528 177.190 177.584 0.222 0.000 1.172 62 A CA -0.845 51.292 52.037 0.166 0.000 0.821 62 A CB 0.617 19.677 19.000 0.100 0.000 1.166 62 A HN 0.385 nan 8.150 nan 0.000 0.493 63 V N 2.446 122.482 119.914 0.203 0.000 3.032 63 V HA -0.012 4.107 4.120 -0.001 0.000 0.307 63 V C 1.438 177.579 176.094 0.078 0.000 1.097 63 V CA 0.388 62.759 62.300 0.119 0.000 1.191 63 V CB 1.004 32.869 31.823 0.071 0.000 0.964 63 V HN 0.715 nan 8.190 nan 0.000 0.494 64 V N 2.215 122.155 119.914 0.043 0.000 2.672 64 V HA 0.132 4.252 4.120 -0.001 0.000 0.242 64 V C 0.483 176.590 176.094 0.022 0.000 1.059 64 V CA 1.389 63.711 62.300 0.036 0.000 1.081 64 V CB -0.264 31.577 31.823 0.030 0.000 0.752 64 V HN 1.137 nan 8.190 nan 0.000 0.472 65 E N -1.057 119.149 120.200 0.009 0.000 2.400 65 E HA 0.467 4.816 4.350 -0.001 0.000 0.285 65 E C -1.323 175.277 176.600 0.000 0.000 1.005 65 E CA -0.663 55.741 56.400 0.006 0.000 0.816 65 E CB 2.013 31.715 29.700 0.005 0.000 1.220 65 E HN -0.073 nan 8.360 nan 0.000 0.426 66 V N 4.151 124.066 119.914 0.001 0.000 2.509 66 V HA 0.330 4.449 4.120 -0.001 0.000 0.284 66 V C 0.012 176.103 176.094 -0.005 0.000 1.047 66 V CA -0.429 61.870 62.300 -0.002 0.000 0.952 66 V CB 0.915 32.737 31.823 -0.002 0.000 0.988 66 V HN 0.892 nan 8.190 nan 0.000 0.469 67 L N 3.923 125.143 121.223 -0.005 0.000 2.616 67 L HA 0.463 4.803 4.340 -0.001 0.000 0.229 67 L C -0.121 176.738 176.870 -0.017 0.000 1.110 67 L CA 0.166 55.001 54.840 -0.008 0.000 0.884 67 L CB 0.133 42.191 42.059 -0.001 0.000 1.115 67 L HN 0.622 nan 8.230 nan 0.000 0.481 68 D N -0.988 119.399 120.400 -0.021 0.000 2.757 68 D HA 0.215 4.854 4.640 -0.001 0.000 0.249 68 D C 0.505 176.785 176.300 -0.034 0.000 1.168 68 D CA -0.040 53.939 54.000 -0.034 0.000 0.870 68 D CB 2.288 43.061 40.800 -0.046 0.000 1.411 68 D HN -0.181 nan 8.370 nan 0.000 0.525 69 S N 1.529 117.208 115.700 -0.034 0.000 2.414 69 S HA -0.060 4.410 4.470 -0.001 0.000 0.227 69 S C 0.824 175.399 174.600 -0.041 0.000 1.022 69 S CA 0.474 58.655 58.200 -0.032 0.000 0.958 69 S CB 0.134 63.318 63.200 -0.028 0.000 0.797 69 S HN 0.675 nan 8.310 nan 0.000 0.493 70 E N 0.799 120.970 120.200 -0.049 0.000 2.367 70 E HA 0.451 4.800 4.350 -0.001 0.000 0.273 70 E C -3.466 173.090 176.600 -0.073 0.000 0.903 70 E CA -2.914 53.451 56.400 -0.059 0.000 0.764 70 E CB 1.152 30.821 29.700 -0.050 0.000 1.252 70 E HN -0.189 nan 8.360 nan 0.000 0.446 71 P HA -0.119 nan 4.420 nan 0.000 0.257 71 P C 0.612 177.869 177.300 -0.071 0.000 1.162 71 P CA 0.135 63.171 63.100 -0.107 0.000 0.762 71 P CB 0.664 32.276 31.700 -0.146 0.000 0.753 72 V N 4.357 124.213 119.914 -0.096 0.000 3.241 72 V HA -0.059 4.060 4.120 -0.001 0.000 0.269 72 V C 0.202 176.071 176.094 -0.375 0.000 1.151 72 V CA 1.341 63.499 62.300 -0.236 0.000 1.158 72 V CB -0.830 30.806 31.823 -0.312 0.000 0.764 72 V HN 0.305 nan 8.190 nan 0.000 0.508 73 F N -0.670 119.282 119.950 0.003 0.000 2.546 73 F HA 0.463 4.989 4.527 -0.001 0.000 0.320 73 F C 0.755 176.598 175.800 0.071 0.000 1.076 73 F CA -0.707 57.344 58.000 0.085 0.000 0.928 73 F CB 1.494 40.650 39.000 0.260 0.000 1.189 73 F HN -0.347 nan 8.300 nan 0.000 0.465 74 T N 0.387 115.112 114.554 0.284 0.000 2.900 74 T HA -0.031 4.318 4.350 -0.001 0.000 0.307 74 T C 1.060 175.916 174.700 0.259 0.000 1.065 74 T CA 0.212 62.436 62.100 0.206 0.000 1.105 74 T CB 0.399 69.364 68.868 0.161 0.000 0.979 74 T HN 0.644 nan 8.240 nan 0.000 0.544 75 H N 1.632 120.770 119.070 0.114 0.000 2.387 75 H HA -0.092 4.463 4.556 -0.001 0.000 0.299 75 H C 2.184 177.612 175.328 0.167 0.000 1.099 75 H CA 2.358 58.479 56.048 0.123 0.000 1.315 75 H CB -0.088 29.710 29.762 0.062 0.000 1.380 75 H HN 0.547 nan 8.280 nan 0.000 0.513 76 S N -0.917 114.846 115.700 0.105 0.000 2.335 76 S HA -0.120 4.349 4.470 -0.001 0.000 0.217 76 S C 2.397 177.027 174.600 0.049 0.000 1.032 76 S CA 1.031 59.248 58.200 0.029 0.000 0.985 76 S CB -0.887 62.341 63.200 0.048 0.000 0.896 76 S HN 0.207 nan 8.310 nan 0.000 0.445 77 V N 1.522 121.508 119.914 0.119 0.000 2.317 77 V HA -0.238 3.881 4.120 -0.001 0.000 0.251 77 V C 2.149 178.307 176.094 0.106 0.000 1.065 77 V CA 2.158 64.545 62.300 0.144 0.000 1.049 77 V CB -1.118 30.858 31.823 0.256 0.000 0.651 77 V HN 0.654 nan 8.190 nan 0.000 0.450 78 W N 1.153 122.421 121.300 -0.053 0.000 2.348 78 W HA -0.235 4.425 4.660 -0.001 0.000 0.324 78 W C 2.808 179.241 176.519 -0.143 0.000 1.209 78 W CA 2.159 59.412 57.345 -0.152 0.000 1.275 78 W CB -0.478 28.923 29.460 -0.097 0.000 1.175 78 W HN 0.119 nan 8.180 nan 0.000 0.461 79 R N 0.597 121.080 120.500 -0.028 0.000 2.153 79 R HA -0.257 4.082 4.340 -0.001 0.000 0.252 79 R C 2.391 178.620 176.300 -0.119 0.000 1.158 79 R CA 1.935 57.959 56.100 -0.126 0.000 0.975 79 R CB -0.943 29.275 30.300 -0.136 0.000 0.871 79 R HN 0.259 nan 8.270 nan 0.000 0.450 80 L N 1.237 122.411 121.223 -0.081 0.000 1.994 80 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 80 L C 2.179 179.099 176.870 0.082 0.000 1.071 80 L CA 1.734 56.573 54.840 -0.002 0.000 0.745 80 L CB -1.017 41.046 42.059 0.007 0.000 0.892 80 L HN 0.331 nan 8.230 nan 0.000 0.431 81 L N -0.567 120.600 121.223 -0.093 0.000 2.042 81 L HA -0.274 4.065 4.340 -0.001 0.000 0.210 81 L C 2.703 179.435 176.870 -0.230 0.000 1.076 81 L CA 1.064 55.800 54.840 -0.173 0.000 0.749 81 L CB -0.607 41.216 42.059 -0.394 0.000 0.893 81 L HN 0.307 nan 8.230 nan 0.000 0.432 82 L N -1.567 119.414 121.223 -0.403 0.000 2.131 82 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 82 L C 2.435 179.243 176.870 -0.104 0.000 1.092 82 L CA 1.472 56.103 54.840 -0.348 0.000 0.759 82 L CB -0.679 41.102 42.059 -0.463 0.000 0.903 82 L HN 0.481 nan 8.230 nan 0.000 0.435 83 W N 1.297 122.472 121.300 -0.208 0.000 2.380 83 W HA -0.156 4.504 4.660 -0.000 0.000 0.317 83 W C 2.628 179.092 176.519 -0.092 0.000 1.196 83 W CA 1.710 58.968 57.345 -0.145 0.000 1.307 83 W CB -0.379 28.989 29.460 -0.154 0.000 1.157 83 W HN 0.071 nan 8.180 nan 0.000 0.483 84 A N 1.525 124.347 122.820 0.004 0.000 1.881 84 A HA -0.275 4.045 4.320 -0.001 0.000 0.219 84 A C 2.203 179.657 177.584 -0.216 0.000 1.215 84 A CA 3.486 55.359 52.037 -0.274 0.000 0.648 84 A CB -1.815 17.289 19.000 0.173 0.000 0.832 84 A HN 0.695 nan 8.150 nan 0.000 0.455 85 A N -0.545 122.230 122.820 -0.076 0.000 1.958 85 A HA -0.279 4.040 4.320 -0.001 0.000 0.221 85 A C 1.833 179.331 177.584 -0.143 0.000 1.178 85 A CA 2.575 54.592 52.037 -0.034 0.000 0.642 85 A CB -0.837 18.130 19.000 -0.054 0.000 0.816 85 A HN 0.732 nan 8.150 nan 0.000 0.453 86 D N -2.823 117.438 120.400 -0.232 0.000 2.120 86 D HA -0.149 4.491 4.640 -0.001 0.000 0.202 86 D C 1.796 177.875 176.300 -0.369 0.000 0.972 86 D CA 1.049 54.885 54.000 -0.274 0.000 0.837 86 D CB -0.247 40.440 40.800 -0.188 0.000 0.989 86 D HN 0.419 nan 8.370 nan 0.000 0.469 87 Y N -0.005 119.883 120.300 -0.687 0.000 2.145 87 Y HA -0.141 4.409 4.550 -0.000 0.000 0.286 87 Y C 1.150 176.741 175.900 -0.515 0.000 1.145 87 Y CA 1.610 59.248 58.100 -0.769 0.000 1.148 87 Y CB -0.401 37.149 38.460 -1.516 0.000 0.981 87 Y HN 0.142 nan 8.280 nan 0.000 0.507 88 Y N -0.609 119.488 120.300 -0.337 0.000 2.462 88 Y HA 0.084 4.633 4.550 -0.002 0.000 0.293 88 Y C 0.027 175.642 175.900 -0.474 0.000 1.195 88 Y CA 0.133 57.990 58.100 -0.405 0.000 1.276 88 Y CB -0.522 37.741 38.460 -0.329 0.000 1.082 88 Y HN 0.197 nan 8.280 nan 0.000 0.514 89 H N -0.738 118.108 119.070 -0.373 0.000 2.677 89 H HA -0.218 4.338 4.556 -0.001 0.000 0.321 89 H C -0.765 174.393 175.328 -0.282 0.000 1.171 89 H CA 0.242 56.120 56.048 -0.283 0.000 1.139 89 H CB -2.281 27.338 29.762 -0.238 0.000 1.515 89 H HN 0.555 nan 8.280 nan 0.000 0.423 90 H N -1.139 117.961 119.070 0.050 0.000 2.573 90 H HA 0.399 4.954 4.556 -0.002 0.000 0.351 90 H C -2.093 173.247 175.328 0.020 0.000 1.163 90 H CA -2.459 53.614 56.048 0.042 0.000 1.205 90 H CB 1.334 31.121 29.762 0.042 0.000 1.605 90 H HN 0.034 nan 8.280 nan 0.000 0.525 91 P HA -0.068 nan 4.420 nan 0.000 0.266 91 P C 0.638 177.998 177.300 0.102 0.000 1.215 91 P CA 0.139 63.311 63.100 0.121 0.000 0.763 91 P CB 0.459 32.237 31.700 0.130 0.000 0.806 92 I N 4.649 125.258 120.570 0.065 0.000 2.248 92 I HA -0.187 3.982 4.170 -0.001 0.000 0.248 92 I C 1.937 178.086 176.117 0.054 0.000 1.107 92 I CA 2.140 63.450 61.300 0.017 0.000 1.373 92 I CB -1.051 36.946 38.000 -0.005 0.000 1.055 92 I HN 0.447 nan 8.210 nan 0.000 0.418 93 G N -0.356 108.518 108.800 0.124 0.000 2.422 93 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.218 93 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.218 93 G C 1.536 176.561 174.900 0.208 0.000 1.140 93 G CA 0.801 46.019 45.100 0.196 0.000 0.775 93 G HN 0.483 nan 8.290 nan 0.000 0.545 94 D N 0.492 120.982 120.400 0.150 0.000 2.084 94 D HA -0.107 4.532 4.640 -0.001 0.000 0.196 94 D C 2.721 179.159 176.300 0.230 0.000 0.985 94 D CA 1.062 55.176 54.000 0.189 0.000 0.826 94 D CB -0.157 40.755 40.800 0.187 0.000 0.978 94 D HN 0.162 nan 8.370 nan 0.000 0.456 95 V N 1.376 121.368 119.914 0.131 0.000 2.295 95 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 95 V C 2.833 178.952 176.094 0.042 0.000 1.049 95 V CA 1.116 63.459 62.300 0.072 0.000 1.024 95 V CB -0.477 31.349 31.823 0.005 0.000 0.648 95 V HN 0.261 nan 8.190 nan 0.000 0.447 96 L N -1.449 119.757 121.223 -0.028 0.000 2.017 96 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 96 L C 2.413 179.253 176.870 -0.049 0.000 1.073 96 L CA 1.846 56.603 54.840 -0.138 0.000 0.745 96 L CB -0.609 41.312 42.059 -0.231 0.000 0.894 96 L HN 0.259 nan 8.230 nan 0.000 0.432 97 F N -1.289 118.682 119.950 0.036 0.000 2.325 97 F HA -0.121 4.405 4.527 -0.001 0.000 0.299 97 F C 2.668 178.439 175.800 -0.048 0.000 1.090 97 F CA 0.835 58.827 58.000 -0.012 0.000 1.392 97 F CB -0.342 38.580 39.000 -0.130 0.000 1.053 97 F HN 0.120 nan 8.300 nan 0.000 0.521 98 H N -0.621 118.562 119.070 0.188 0.000 2.333 98 H HA 0.068 4.623 4.556 -0.001 0.000 0.302 98 H C 2.355 177.742 175.328 0.098 0.000 1.075 98 H CA 1.272 57.387 56.048 0.110 0.000 1.348 98 H CB -0.599 29.195 29.762 0.053 0.000 1.393 98 H HN 0.229 nan 8.280 nan 0.000 0.509 99 A N 1.200 124.156 122.820 0.228 0.000 2.019 99 A HA -0.118 4.202 4.320 -0.001 0.000 0.219 99 A C 2.479 180.200 177.584 0.229 0.000 1.164 99 A CA 0.869 53.024 52.037 0.197 0.000 0.644 99 A CB -0.714 18.386 19.000 0.166 0.000 0.805 99 A HN 0.251 nan 8.150 nan 0.000 0.449 100 L N 0.516 121.879 121.223 0.235 0.000 1.951 100 L HA -0.142 4.197 4.340 -0.001 0.000 0.222 100 L C -0.514 176.378 176.870 0.036 0.000 1.078 100 L CA 2.930 57.834 54.840 0.107 0.000 0.778 100 L CB -1.357 40.717 42.059 0.025 0.000 0.893 100 L HN 0.168 nan 8.230 nan 0.000 0.436 101 P HA -0.216 nan 4.420 nan 0.000 0.211 101 P C 2.088 179.411 177.300 0.039 0.000 1.181 101 P CA 1.894 65.017 63.100 0.039 0.000 0.929 101 P CB -0.099 31.638 31.700 0.061 0.000 0.789 102 I N -1.340 119.267 120.570 0.063 0.000 2.236 102 I HA -0.240 3.930 4.170 -0.001 0.000 0.249 102 I C 2.304 178.455 176.117 0.057 0.000 1.102 102 I CA 1.201 62.536 61.300 0.058 0.000 1.365 102 I CB -0.526 37.515 38.000 0.069 0.000 1.051 102 I HN 0.002 nan 8.210 nan 0.000 0.420 103 L N 0.435 121.702 121.223 0.073 0.000 2.068 103 L HA -0.013 4.326 4.340 -0.001 0.000 0.204 103 L C 1.317 178.198 176.870 0.017 0.000 1.076 103 L CA 1.568 56.452 54.840 0.073 0.000 0.753 103 L CB -0.654 41.490 42.059 0.142 0.000 0.910 103 L HN 0.120 nan 8.230 nan 0.000 0.439 104 L N 2.148 123.356 121.223 -0.025 0.000 2.400 104 L HA 0.039 4.378 4.340 -0.001 0.000 0.262 104 L C 0.185 177.042 176.870 -0.022 0.000 1.309 104 L CA -0.203 54.607 54.840 -0.049 0.000 1.186 104 L CB -0.635 41.372 42.059 -0.088 0.000 1.375 104 L HN 0.352 nan 8.230 nan 0.000 0.433 105 R N 0.000 120.495 120.500 -0.008 0.000 2.786 105 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 105 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 105 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 105 R HN 0.000 nan 8.270 nan 0.000 0.535