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 2qan_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KIRTLQGRVV SDKMEKSIVV AIERFVKHPI YGKFIKRTTK LHVHDENNEC DATA SEQUENCE GIGDVVEIRE CRPLSKTKSW TLVRVVEKAV L 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.599 176.600 -0.002 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 3 K CB 0.000 32.502 32.500 0.003 0.000 1.064 4 I N -1.160 119.410 120.570 0.001 0.000 2.802 4 I HA 0.525 4.695 4.170 0.000 0.000 0.298 4 I C -0.842 175.281 176.117 0.010 0.000 1.176 4 I CA -0.870 60.429 61.300 -0.003 0.000 1.025 4 I CB 1.772 39.765 38.000 -0.012 0.000 1.243 4 I HN 0.446 nan 8.210 nan 0.000 0.424 5 R N 2.244 122.751 120.500 0.012 0.000 2.442 5 R HA 0.663 5.003 4.340 0.000 0.000 0.291 5 R C -0.553 175.786 176.300 0.065 0.000 1.069 5 R CA -0.195 55.928 56.100 0.038 0.000 1.022 5 R CB 0.525 30.852 30.300 0.045 0.000 0.976 5 R HN 0.884 nan 8.270 nan 0.000 0.443 6 T N 0.324 114.931 114.554 0.088 0.000 3.071 6 T HA 0.377 4.727 4.350 0.000 0.000 0.311 6 T C -0.354 174.416 174.700 0.118 0.000 1.042 6 T CA -1.002 61.174 62.100 0.126 0.000 1.028 6 T CB 0.808 69.728 68.868 0.086 0.000 1.068 6 T HN 0.288 nan 8.240 nan 0.000 0.451 7 L N 3.547 124.866 121.223 0.160 0.000 2.292 7 L HA 0.562 4.902 4.340 0.000 0.000 0.284 7 L C 0.486 177.376 176.870 0.033 0.000 1.065 7 L CA -0.991 53.892 54.840 0.071 0.000 0.806 7 L CB 1.152 43.227 42.059 0.028 0.000 1.175 7 L HN 0.795 nan 8.230 nan 0.000 0.431 8 Q N 1.958 121.758 119.800 0.000 0.000 2.282 8 Q HA 0.811 5.151 4.340 0.000 0.000 0.260 8 Q C -0.563 175.413 176.000 -0.040 0.000 0.964 8 Q CA -0.737 55.058 55.803 -0.013 0.000 0.880 8 Q CB 2.392 31.124 28.738 -0.010 0.000 1.286 8 Q HN 0.750 nan 8.270 nan 0.000 0.445 9 G N 1.612 110.385 108.800 -0.045 0.000 2.684 9 G HA2 0.489 4.449 3.960 0.000 0.000 0.290 9 G HA3 0.489 4.449 3.960 0.000 0.000 0.290 9 G C -1.502 173.366 174.900 -0.053 0.000 1.425 9 G CA -1.388 43.676 45.100 -0.061 0.000 0.822 9 G HN 0.825 nan 8.290 nan 0.000 0.482 10 R N -0.223 120.244 120.500 -0.055 0.000 2.390 10 R HA 0.568 4.908 4.340 0.000 0.000 0.291 10 R C -0.536 175.731 176.300 -0.054 0.000 1.070 10 R CA -0.606 55.465 56.100 -0.047 0.000 1.014 10 R CB 1.343 31.618 30.300 -0.042 0.000 1.007 10 R HN 0.163 nan 8.270 nan 0.000 0.466 11 V N 4.305 124.191 119.914 -0.047 0.000 2.521 11 V HA -0.046 4.074 4.120 0.000 0.000 0.286 11 V C 0.990 177.054 176.094 -0.051 0.000 1.034 11 V CA 0.002 62.272 62.300 -0.051 0.000 1.045 11 V CB 1.313 33.112 31.823 -0.040 0.000 0.974 11 V HN 0.838 nan 8.190 nan 0.000 0.480 12 V N 3.999 123.875 119.914 -0.064 0.000 3.431 12 V HA 0.302 4.422 4.120 0.000 0.000 0.253 12 V C 0.776 176.840 176.094 -0.051 0.000 1.184 12 V CA 1.245 63.510 62.300 -0.058 0.000 1.104 12 V CB 1.085 32.865 31.823 -0.071 0.000 0.799 12 V HN 0.823 nan 8.190 nan 0.000 0.462 13 S N -0.129 115.537 115.700 -0.055 0.000 2.546 13 S HA 0.535 5.005 4.470 0.000 0.000 0.272 13 S C -1.714 172.867 174.600 -0.030 0.000 1.140 13 S CA -0.459 57.717 58.200 -0.040 0.000 0.920 13 S CB 1.735 64.909 63.200 -0.043 0.000 1.083 13 S HN 0.384 nan 8.310 nan 0.000 0.476 14 D N 2.685 123.074 120.400 -0.018 0.000 2.823 14 D HA 0.335 4.975 4.640 0.000 0.000 0.255 14 D C -0.290 176.008 176.300 -0.005 0.000 1.257 14 D CA -0.219 53.773 54.000 -0.012 0.000 0.803 14 D CB 0.234 41.025 40.800 -0.017 0.000 1.384 14 D HN 0.601 nan 8.370 nan 0.000 0.541 15 K N 0.965 121.368 120.400 0.004 0.000 2.520 15 K HA 0.314 4.634 4.320 0.000 0.000 0.206 15 K C 0.478 177.086 176.600 0.014 0.000 1.122 15 K CA -0.197 56.094 56.287 0.007 0.000 1.045 15 K CB 1.136 33.641 32.500 0.008 0.000 0.932 15 K HN 0.210 nan 8.250 nan 0.000 0.571 16 M N 1.107 120.719 119.600 0.020 0.000 2.598 16 M HA 0.246 4.726 4.480 0.000 0.000 0.317 16 M C -0.331 175.983 176.300 0.022 0.000 1.201 16 M CA -0.554 54.763 55.300 0.029 0.000 0.971 16 M CB 1.754 34.383 32.600 0.048 0.000 1.657 16 M HN -0.076 nan 8.290 nan 0.000 0.470 17 E N 1.721 121.936 120.200 0.026 0.000 2.265 17 E HA 0.070 4.420 4.350 0.000 0.000 0.272 17 E C -0.235 176.382 176.600 0.027 0.000 1.067 17 E CA 0.152 56.565 56.400 0.022 0.000 0.900 17 E CB 0.377 30.093 29.700 0.027 0.000 1.017 17 E HN 0.535 nan 8.360 nan 0.000 0.431 18 K N 0.326 120.722 120.400 -0.007 0.000 3.548 18 K HA -0.186 4.134 4.320 0.000 0.000 0.310 18 K C -0.224 176.344 176.600 -0.053 0.000 1.282 18 K CA 0.964 57.214 56.287 -0.062 0.000 1.008 18 K CB -0.916 31.588 32.500 0.007 0.000 1.265 18 K HN 0.343 nan 8.250 nan 0.000 0.430 19 S N 0.178 115.892 115.700 0.024 0.000 2.565 19 S HA 0.726 5.196 4.470 0.000 0.000 0.290 19 S C -0.211 174.410 174.600 0.035 0.000 1.150 19 S CA -0.650 57.589 58.200 0.066 0.000 1.058 19 S CB 1.800 65.061 63.200 0.101 0.000 1.032 19 S HN 0.240 nan 8.310 nan 0.000 0.510 20 I N 1.941 122.537 120.570 0.044 0.000 2.644 20 I HA 0.269 4.440 4.170 0.000 0.000 0.291 20 I C -1.255 174.850 176.117 -0.020 0.000 1.180 20 I CA -0.744 60.559 61.300 0.006 0.000 1.040 20 I CB 2.094 40.085 38.000 -0.014 0.000 1.255 20 I HN 0.309 nan 8.210 nan 0.000 0.422 21 V N 6.798 126.667 119.914 -0.075 0.000 2.407 21 V HA 0.482 4.602 4.120 0.000 0.000 0.278 21 V C -0.152 175.847 176.094 -0.158 0.000 1.037 21 V CA -0.512 61.670 62.300 -0.197 0.000 0.900 21 V CB 1.465 33.144 31.823 -0.240 0.000 0.983 21 V HN 0.379 nan 8.190 nan 0.000 0.459 22 V N 3.357 123.159 119.914 -0.186 0.000 2.735 22 V HA 0.854 4.974 4.120 0.000 0.000 0.310 22 V C 0.227 176.219 176.094 -0.170 0.000 1.061 22 V CA -0.643 61.569 62.300 -0.146 0.000 0.913 22 V CB 1.935 33.687 31.823 -0.119 0.000 1.005 22 V HN 1.006 nan 8.190 nan 0.000 0.428 23 A N 4.897 127.638 122.820 -0.131 0.000 2.306 23 A HA 0.975 5.295 4.320 0.000 0.000 0.330 23 A C -0.601 176.913 177.584 -0.117 0.000 1.146 23 A CA -0.616 51.347 52.037 -0.123 0.000 0.827 23 A CB 0.841 19.787 19.000 -0.091 0.000 1.178 23 A HN 0.934 nan 8.150 nan 0.000 0.490 24 I N 0.223 120.723 120.570 -0.117 0.000 2.529 24 I HA 0.354 4.524 4.170 0.000 0.000 0.284 24 I C -0.372 175.693 176.117 -0.086 0.000 1.088 24 I CA -0.512 60.722 61.300 -0.109 0.000 1.062 24 I CB 1.466 39.382 38.000 -0.140 0.000 1.218 24 I HN 0.634 nan 8.210 nan 0.000 0.442 25 E N 6.060 126.211 120.200 -0.081 0.000 2.392 25 E HA 0.563 4.913 4.350 0.000 0.000 0.256 25 E C -0.488 176.061 176.600 -0.084 0.000 1.145 25 E CA -0.719 55.639 56.400 -0.070 0.000 0.929 25 E CB 0.955 30.605 29.700 -0.084 0.000 0.998 25 E HN 0.673 nan 8.360 nan 0.000 0.442 26 R N 0.485 120.957 120.500 -0.047 0.000 2.868 26 R HA 0.247 4.587 4.340 0.000 0.000 0.262 26 R C -1.275 175.110 176.300 0.142 0.000 1.163 26 R CA -0.732 55.354 56.100 -0.022 0.000 1.105 26 R CB 0.027 30.330 30.300 0.005 0.000 1.270 26 R HN 0.176 nan 8.270 nan 0.000 0.437 27 F N 1.645 121.635 119.950 0.068 0.000 2.480 27 F HA 0.539 5.066 4.527 0.000 0.000 0.319 27 F C 0.762 176.646 175.800 0.140 0.000 1.230 27 F CA -0.688 57.389 58.000 0.128 0.000 1.285 27 F CB 1.284 40.379 39.000 0.158 0.000 1.208 27 F HN 0.364 nan 8.300 nan 0.000 0.579 28 V N 2.192 122.332 119.914 0.376 0.000 2.859 28 V HA 0.168 4.288 4.120 0.000 0.000 0.276 28 V C -0.886 175.173 176.094 -0.057 0.000 1.496 28 V CA -1.198 61.193 62.300 0.151 0.000 0.929 28 V CB 1.482 33.348 31.823 0.072 0.000 1.147 28 V HN 0.794 nan 8.190 nan 0.000 0.449 29 K N 5.923 126.143 120.400 -0.298 0.000 2.368 29 K HA 0.235 4.555 4.320 0.000 0.000 0.282 29 K C -0.038 176.396 176.600 -0.277 0.000 1.035 29 K CA -0.375 55.519 56.287 -0.655 0.000 0.973 29 K CB 0.370 32.423 32.500 -0.745 0.000 0.957 29 K HN 0.914 nan 8.250 nan 0.000 0.474 30 H N 6.334 125.242 119.070 -0.270 0.000 2.975 30 H HA 0.036 4.592 4.556 0.000 0.000 0.303 30 H C -1.788 173.435 175.328 -0.176 0.000 1.023 30 H CA -1.658 54.298 56.048 -0.153 0.000 1.473 30 H CB 1.213 30.948 29.762 -0.045 0.000 1.498 30 H HN 0.528 nan 8.280 nan 0.000 0.549 31 P HA -0.030 nan 4.420 nan 0.000 0.288 31 P C 0.733 178.024 177.300 -0.015 0.000 1.448 31 P CA 0.847 63.913 63.100 -0.057 0.000 0.764 31 P CB -0.088 31.540 31.700 -0.120 0.000 1.472 32 I N -4.408 116.180 120.570 0.030 0.000 4.529 32 I HA 0.040 4.210 4.170 0.000 0.000 0.408 32 I C 0.321 176.372 176.117 -0.109 0.000 0.875 32 I CA 0.012 61.233 61.300 -0.133 0.000 1.409 32 I CB 0.282 38.089 38.000 -0.322 0.000 2.931 32 I HN -0.250 nan 8.210 nan 0.000 0.872 33 Y N 0.125 120.351 120.300 -0.123 0.000 2.453 33 Y HA 0.334 4.884 4.550 0.000 0.000 0.247 33 Y C 1.918 177.748 175.900 -0.117 0.000 1.124 33 Y CA 0.200 58.163 58.100 -0.229 0.000 1.243 33 Y CB 1.330 39.463 38.460 -0.545 0.000 1.213 33 Y HN 0.286 nan 8.280 nan 0.000 0.523 34 G N 1.652 110.481 108.800 0.047 0.000 3.163 34 G HA2 -0.472 3.488 3.960 0.000 0.000 0.227 34 G HA3 -0.472 3.488 3.960 0.000 0.000 0.227 34 G C 0.516 175.305 174.900 -0.185 0.000 1.300 34 G CA 0.649 45.697 45.100 -0.086 0.000 0.867 34 G HN 0.303 nan 8.290 nan 0.000 0.533 35 K N 1.537 121.936 120.400 -0.003 0.000 2.513 35 K HA 0.163 4.483 4.320 0.000 0.000 0.275 35 K C -0.319 176.279 176.600 -0.004 0.000 1.025 35 K CA 0.218 56.541 56.287 0.060 0.000 1.125 35 K CB -0.462 32.082 32.500 0.074 0.000 0.843 35 K HN 0.184 nan 8.250 nan 0.000 0.486 36 F N 5.798 125.707 119.950 -0.069 0.000 2.438 36 F HA 0.311 4.838 4.527 0.000 0.000 0.356 36 F C 0.218 175.942 175.800 -0.127 0.000 1.099 36 F CA -0.560 57.359 58.000 -0.134 0.000 1.185 36 F CB 0.384 39.175 39.000 -0.349 0.000 1.115 36 F HN 0.269 nan 8.300 nan 0.000 0.526 37 I N 3.212 123.852 120.570 0.117 0.000 2.460 37 I HA 0.257 4.427 4.170 0.000 0.000 0.298 37 I C 0.004 176.253 176.117 0.220 0.000 0.989 37 I CA -0.934 60.442 61.300 0.128 0.000 1.173 37 I CB 1.478 39.542 38.000 0.107 0.000 1.338 37 I HN 0.390 nan 8.210 nan 0.000 0.456 38 K N 5.839 126.388 120.400 0.247 0.000 2.250 38 K HA 0.354 4.674 4.320 0.000 0.000 0.285 38 K C -0.423 176.270 176.600 0.155 0.000 1.097 38 K CA -0.462 56.009 56.287 0.307 0.000 0.913 38 K CB 0.270 32.952 32.500 0.303 0.000 1.179 38 K HN 0.455 nan 8.250 nan 0.000 0.462 39 R N 1.156 121.732 120.500 0.126 0.000 2.532 39 R HA 0.396 4.736 4.340 0.000 0.000 0.272 39 R C -0.502 175.814 176.300 0.027 0.000 1.032 39 R CA -0.082 56.055 56.100 0.060 0.000 1.089 39 R CB 1.545 31.872 30.300 0.045 0.000 1.098 39 R HN 0.482 nan 8.270 nan 0.000 0.526 40 T N 0.397 114.952 114.554 0.002 0.000 2.900 40 T HA 0.556 4.906 4.350 0.000 0.000 0.295 40 T C -0.978 173.696 174.700 -0.043 0.000 1.044 40 T CA -0.790 61.294 62.100 -0.026 0.000 0.995 40 T CB 1.954 70.806 68.868 -0.027 0.000 1.072 40 T HN 0.499 nan 8.240 nan 0.000 0.473 41 T N 2.567 117.077 114.554 -0.074 0.000 2.841 41 T HA 0.487 4.837 4.350 0.000 0.000 0.283 41 T C -0.612 174.008 174.700 -0.133 0.000 1.000 41 T CA -0.965 61.077 62.100 -0.096 0.000 0.977 41 T CB 1.435 70.232 68.868 -0.119 0.000 0.979 41 T HN 0.325 nan 8.240 nan 0.000 0.446 42 K N 2.835 123.159 120.400 -0.127 0.000 2.316 42 K HA 0.509 4.829 4.320 0.000 0.000 0.267 42 K C -1.172 175.300 176.600 -0.214 0.000 1.025 42 K CA -0.757 55.425 56.287 -0.176 0.000 0.896 42 K CB 0.933 33.344 32.500 -0.149 0.000 1.124 42 K HN 0.233 nan 8.250 nan 0.000 0.451 43 L N 2.224 123.274 121.223 -0.289 0.000 2.330 43 L HA 0.326 4.666 4.340 0.000 0.000 0.271 43 L C -0.265 176.440 176.870 -0.275 0.000 1.013 43 L CA -0.656 54.028 54.840 -0.260 0.000 0.816 43 L CB 1.188 42.949 42.059 -0.498 0.000 1.287 43 L HN 0.495 nan 8.230 nan 0.000 0.435 44 H N 0.629 119.662 119.070 -0.061 0.000 2.482 44 H HA 0.426 4.982 4.556 0.000 0.000 0.231 44 H C -0.244 175.124 175.328 0.067 0.000 1.612 44 H CA -0.639 55.413 56.048 0.006 0.000 1.279 44 H CB 0.058 29.837 29.762 0.029 0.000 1.562 44 H HN 0.196 nan 8.280 nan 0.000 0.553 45 V N 0.838 120.822 119.914 0.117 0.000 3.332 45 V HA -0.107 4.013 4.120 0.000 0.000 0.305 45 V C 0.697 176.911 176.094 0.200 0.000 1.114 45 V CA 0.118 62.526 62.300 0.181 0.000 1.194 45 V CB 0.231 32.121 31.823 0.112 0.000 1.027 45 V HN 0.707 nan 8.190 nan 0.000 0.492 46 H N 1.809 120.951 119.070 0.120 0.000 2.519 46 H HA 0.449 5.005 4.556 0.000 0.000 0.316 46 H C -0.769 174.597 175.328 0.062 0.000 1.065 46 H CA -0.616 55.482 56.048 0.085 0.000 1.264 46 H CB 0.955 30.764 29.762 0.079 0.000 1.413 46 H HN 0.662 nan 8.280 nan 0.000 0.465 47 D N 4.130 124.266 120.400 -0.440 0.000 2.441 47 D HA 0.055 4.696 4.640 0.000 0.000 0.287 47 D C 0.800 176.837 176.300 -0.438 0.000 1.198 47 D CA -0.293 53.504 54.000 -0.338 0.000 0.894 47 D CB 0.334 41.050 40.800 -0.139 0.000 1.070 47 D HN 0.737 nan 8.370 nan 0.000 0.499 48 E N 1.351 121.155 120.200 -0.660 0.000 2.209 48 E HA -0.185 4.165 4.350 0.000 0.000 0.196 48 E C 0.404 176.935 176.600 -0.114 0.000 0.993 48 E CA 0.846 57.061 56.400 -0.307 0.000 0.819 48 E CB 0.400 30.085 29.700 -0.024 0.000 0.745 48 E HN 0.346 nan 8.360 nan 0.000 0.477 49 N N 0.194 118.834 118.700 -0.100 0.000 2.299 49 N HA -0.013 4.727 4.740 0.000 0.000 0.187 49 N C -0.312 175.169 175.510 -0.047 0.000 1.099 49 N CA 0.384 53.404 53.050 -0.050 0.000 0.867 49 N CB 0.250 38.718 38.487 -0.031 0.000 0.974 49 N HN 0.142 nan 8.380 nan 0.000 0.477 50 N N 0.061 118.721 118.700 -0.067 0.000 2.778 50 N HA -0.259 4.481 4.740 0.000 0.000 0.249 50 N C 0.699 176.188 175.510 -0.034 0.000 1.069 50 N CA 1.150 54.171 53.050 -0.049 0.000 0.831 50 N CB -1.219 37.248 38.487 -0.033 0.000 1.142 50 N HN 0.609 nan 8.380 nan 0.000 0.573 51 E N -0.542 119.638 120.200 -0.034 0.000 2.086 51 E HA -0.256 4.094 4.350 0.000 0.000 0.200 51 E C 0.767 177.355 176.600 -0.020 0.000 1.012 51 E CA 1.542 57.929 56.400 -0.023 0.000 0.812 51 E CB -0.550 29.138 29.700 -0.019 0.000 0.743 51 E HN 0.655 nan 8.360 nan 0.000 0.453 52 C N 0.563 119.849 119.300 -0.023 0.000 2.459 52 C HA 0.817 5.277 4.460 0.000 0.000 0.374 52 C C 0.900 175.877 174.990 -0.021 0.000 1.241 52 C CA -0.441 58.565 59.018 -0.020 0.000 2.352 52 C CB 0.825 28.554 27.740 -0.019 0.000 2.490 52 C HN 0.390 nan 8.230 nan 0.000 0.583 53 G N 0.548 109.337 108.800 -0.019 0.000 3.107 53 G HA2 0.607 4.567 3.960 0.000 0.000 0.232 53 G HA3 0.607 4.567 3.960 0.000 0.000 0.232 53 G C -0.842 174.046 174.900 -0.020 0.000 1.339 53 G CA -0.982 44.107 45.100 -0.018 0.000 1.033 53 G HN 1.060 nan 8.290 nan 0.000 0.567 54 I N 0.049 120.607 120.570 -0.019 0.000 2.529 54 I HA 0.410 4.580 4.170 0.000 0.000 0.284 54 I C 1.410 177.514 176.117 -0.021 0.000 1.082 54 I CA 1.437 62.724 61.300 -0.022 0.000 1.406 54 I CB 1.006 38.995 38.000 -0.019 0.000 1.405 54 I HN 1.111 nan 8.210 nan 0.000 0.548 55 G N 4.777 113.562 108.800 -0.025 0.000 2.304 55 G HA2 -0.300 3.660 3.960 0.000 0.000 0.252 55 G HA3 -0.300 3.660 3.960 0.000 0.000 0.252 55 G C 0.028 174.914 174.900 -0.023 0.000 1.014 55 G CA 0.273 45.359 45.100 -0.024 0.000 0.619 55 G HN 0.692 nan 8.290 nan 0.000 0.525 56 D N 1.138 121.525 120.400 -0.022 0.000 2.389 56 D HA 0.379 5.019 4.640 0.000 0.000 0.263 56 D C 0.783 177.070 176.300 -0.022 0.000 1.255 56 D CA 0.065 54.053 54.000 -0.020 0.000 0.914 56 D CB 1.235 42.024 40.800 -0.017 0.000 1.116 56 D HN 0.217 nan 8.370 nan 0.000 0.502 57 V N 4.472 124.374 119.914 -0.021 0.000 2.382 57 V HA 0.018 4.138 4.120 0.000 0.000 0.250 57 V C 0.707 176.791 176.094 -0.018 0.000 1.069 57 V CA -0.146 62.140 62.300 -0.023 0.000 1.130 57 V CB -0.681 31.128 31.823 -0.023 0.000 1.165 57 V HN 0.343 nan 8.190 nan 0.000 0.483 58 V N 2.262 122.166 119.914 -0.018 0.000 3.096 58 V HA 0.718 4.838 4.120 0.000 0.000 0.319 58 V C -0.211 175.883 176.094 0.000 0.000 1.082 58 V CA -0.845 61.451 62.300 -0.007 0.000 1.022 58 V CB 2.008 33.827 31.823 -0.006 0.000 1.103 58 V HN 0.730 nan 8.190 nan 0.000 0.455 59 E N 1.328 121.539 120.200 0.018 0.000 2.266 59 E HA 0.663 5.013 4.350 0.000 0.000 0.268 59 E C -1.357 175.285 176.600 0.071 0.000 0.879 59 E CA -0.836 55.586 56.400 0.037 0.000 0.762 59 E CB 2.129 31.849 29.700 0.032 0.000 1.199 59 E HN 0.896 nan 8.360 nan 0.000 0.422 60 I N -0.029 120.613 120.570 0.120 0.000 3.354 60 I HA 0.695 4.865 4.170 0.000 0.000 0.316 60 I C -1.523 174.767 176.117 0.289 0.000 1.182 60 I CA -1.131 60.288 61.300 0.199 0.000 0.942 60 I CB 1.450 39.602 38.000 0.254 0.000 1.299 60 I HN 0.676 nan 8.210 nan 0.000 0.473 61 R N 0.562 121.232 120.500 0.284 0.000 2.799 61 R HA 0.607 4.947 4.340 0.000 0.000 0.270 61 R C -0.940 175.211 176.300 -0.248 0.000 1.010 61 R CA -0.788 55.378 56.100 0.110 0.000 0.916 61 R CB 0.816 31.118 30.300 0.003 0.000 1.228 61 R HN 0.729 nan 8.270 nan 0.000 0.469 62 E N 0.496 120.183 120.200 -0.854 0.000 2.366 62 E HA 0.418 4.768 4.350 0.000 0.000 0.266 62 E C -0.534 175.717 176.600 -0.581 0.000 1.051 62 E CA -0.328 55.284 56.400 -1.313 0.000 0.884 62 E CB 0.745 29.696 29.700 -1.248 0.000 1.006 62 E HN 0.796 nan 8.360 nan 0.000 0.417 63 C N 2.186 121.197 119.300 -0.481 0.000 3.251 63 C HA 0.545 5.005 4.460 0.000 0.000 0.376 63 C C -0.371 174.509 174.990 -0.184 0.000 1.791 63 C CA -1.132 57.739 59.018 -0.244 0.000 1.163 63 C CB 0.276 27.926 27.740 -0.150 0.000 2.128 63 C HN 1.027 nan 8.230 nan 0.000 0.429 64 R N 2.055 122.483 120.500 -0.119 0.000 2.623 64 R HA 0.306 4.646 4.340 0.000 0.000 0.271 64 R C -2.058 174.198 176.300 -0.074 0.000 1.043 64 R CA -0.204 55.843 56.100 -0.088 0.000 1.083 64 R CB 0.426 30.683 30.300 -0.071 0.000 0.974 64 R HN 0.675 nan 8.270 nan 0.000 0.436 65 P HA -0.014 nan 4.420 nan 0.000 0.263 65 P C 0.217 177.495 177.300 -0.038 0.000 1.345 65 P CA 0.302 63.386 63.100 -0.027 0.000 1.119 65 P CB 0.215 31.905 31.700 -0.016 0.000 1.363 66 L N 1.576 122.769 121.223 -0.050 0.000 2.265 66 L HA -0.029 4.311 4.340 0.000 0.000 0.215 66 L C 1.398 178.235 176.870 -0.055 0.000 1.117 66 L CA 1.201 55.986 54.840 -0.091 0.000 0.782 66 L CB -0.555 41.400 42.059 -0.174 0.000 0.914 66 L HN 0.443 nan 8.230 nan 0.000 0.441 67 S N -1.951 113.737 115.700 -0.021 0.000 2.688 67 S HA 0.186 4.656 4.470 0.000 0.000 0.266 67 S C -1.151 173.445 174.600 -0.007 0.000 1.061 67 S CA -1.031 57.162 58.200 -0.013 0.000 0.844 67 S CB 0.582 63.779 63.200 -0.005 0.000 1.103 67 S HN 0.084 nan 8.310 nan 0.000 0.471 68 K N 1.350 121.740 120.400 -0.018 0.000 2.494 68 K HA 0.153 4.474 4.320 0.000 0.000 0.273 68 K C 0.741 177.307 176.600 -0.057 0.000 0.970 68 K CA 1.364 57.633 56.287 -0.030 0.000 0.963 68 K CB -0.071 32.407 32.500 -0.037 0.000 0.913 68 K HN 1.309 nan 8.250 nan 0.000 0.502 69 T N -0.404 114.109 114.554 -0.068 0.000 3.799 69 T HA -0.280 4.070 4.350 0.000 0.000 0.358 69 T C -0.340 174.313 174.700 -0.078 0.000 0.759 69 T CA 1.711 63.728 62.100 -0.138 0.000 1.869 69 T CB -1.276 67.363 68.868 -0.382 0.000 1.837 69 T HN 0.756 nan 8.240 nan 0.000 0.762 70 K N -0.829 119.598 120.400 0.046 0.000 2.651 70 K HA 0.530 4.850 4.320 0.000 0.000 0.259 70 K C -0.274 176.418 176.600 0.154 0.000 1.017 70 K CA -0.260 56.108 56.287 0.134 0.000 0.897 70 K CB 1.460 34.017 32.500 0.094 0.000 1.262 70 K HN 0.015 nan 8.250 nan 0.000 0.460 71 S N 3.510 119.382 115.700 0.285 0.000 3.088 71 S HA 0.276 4.746 4.470 0.000 0.000 0.249 71 S C -1.806 172.845 174.600 0.085 0.000 0.877 71 S CA -0.514 57.782 58.200 0.159 0.000 1.184 71 S CB 0.216 63.476 63.200 0.100 0.000 1.170 71 S HN 0.533 nan 8.310 nan 0.000 0.603 72 W N 1.147 122.478 121.300 0.052 0.000 2.883 72 W HA 0.602 5.262 4.660 0.000 0.000 0.335 72 W C -0.380 176.191 176.519 0.087 0.000 1.083 72 W CA -0.458 56.921 57.345 0.056 0.000 1.233 72 W CB 1.367 30.858 29.460 0.052 0.000 1.412 72 W HN -0.113 nan 8.180 nan 0.000 0.490 73 T N 4.495 119.203 114.554 0.256 0.000 2.829 73 T HA 0.325 4.675 4.350 0.000 0.000 0.280 73 T C -0.610 174.196 174.700 0.176 0.000 0.999 73 T CA -0.707 61.528 62.100 0.224 0.000 0.983 73 T CB 1.104 70.076 68.868 0.173 0.000 0.968 73 T HN 0.376 nan 8.240 nan 0.000 0.446 74 L N 5.750 127.054 121.223 0.135 0.000 2.513 74 L HA 0.155 4.495 4.340 0.000 0.000 0.272 74 L C 1.244 178.155 176.870 0.068 0.000 1.187 74 L CA 0.381 55.272 54.840 0.086 0.000 0.895 74 L CB 0.411 42.493 42.059 0.038 0.000 1.147 74 L HN 0.689 nan 8.230 nan 0.000 0.483 75 V N 3.794 123.746 119.914 0.063 0.000 2.492 75 V HA 0.270 4.390 4.120 0.000 0.000 0.241 75 V C 0.734 176.846 176.094 0.030 0.000 1.041 75 V CA 0.704 63.032 62.300 0.046 0.000 1.057 75 V CB -0.379 31.472 31.823 0.047 0.000 0.711 75 V HN 1.012 nan 8.190 nan 0.000 0.468 76 R N -0.864 119.652 120.500 0.026 0.000 2.728 76 R HA 0.580 4.920 4.340 0.000 0.000 0.259 76 R C -1.858 174.449 176.300 0.011 0.000 1.057 76 R CA -0.649 55.461 56.100 0.015 0.000 0.908 76 R CB 1.481 31.789 30.300 0.013 0.000 1.259 76 R HN -0.000 nan 8.270 nan 0.000 0.472 77 V N 2.406 122.323 119.914 0.004 0.000 2.881 77 V HA 0.181 4.301 4.120 0.000 0.000 0.303 77 V C 0.721 176.814 176.094 -0.001 0.000 1.070 77 V CA -0.261 62.038 62.300 -0.001 0.000 1.074 77 V CB 1.592 33.412 31.823 -0.005 0.000 1.012 77 V HN 0.689 nan 8.190 nan 0.000 0.482 78 V N 1.004 120.916 119.914 -0.004 0.000 3.432 78 V HA 0.403 4.523 4.120 0.000 0.000 0.298 78 V C -0.072 176.017 176.094 -0.008 0.000 1.464 78 V CA 0.037 62.334 62.300 -0.005 0.000 1.046 78 V CB 0.163 31.982 31.823 -0.006 0.000 0.887 78 V HN 0.939 nan 8.190 nan 0.000 0.441 79 E N 1.301 121.495 120.200 -0.009 0.000 2.830 79 E HA 0.273 4.623 4.350 0.000 0.000 0.333 79 E C -0.879 175.715 176.600 -0.011 0.000 0.974 79 E CA -0.583 55.810 56.400 -0.010 0.000 0.819 79 E CB 0.870 30.562 29.700 -0.012 0.000 1.293 79 E HN 0.166 nan 8.360 nan 0.000 0.419 80 K N 3.348 123.742 120.400 -0.010 0.000 3.277 80 K HA 0.746 5.066 4.320 0.000 0.000 0.280 80 K C 0.201 176.794 176.600 -0.011 0.000 1.182 80 K CA 0.112 56.393 56.287 -0.010 0.000 1.219 80 K CB -0.350 32.145 32.500 -0.008 0.000 1.373 80 K HN 0.818 nan 8.250 nan 0.000 0.392 81 A N -0.609 122.204 122.820 -0.012 0.000 2.861 81 A HA -0.174 4.146 4.320 0.000 0.000 0.672 81 A C 0.056 177.634 177.584 -0.011 0.000 0.374 81 A CA 0.041 52.070 52.037 -0.013 0.000 0.264 81 A CB -0.800 18.192 19.000 -0.013 0.000 3.872 81 A HN 0.723 nan 8.150 nan 0.000 0.543 82 V N 3.400 123.308 119.914 -0.011 0.000 2.359 82 V HA 0.442 4.562 4.120 0.000 0.000 0.248 82 V C 0.241 176.330 176.094 -0.008 0.000 1.091 82 V CA 0.376 62.671 62.300 -0.009 0.000 1.103 82 V CB -0.819 30.999 31.823 -0.009 0.000 1.176 82 V HN 0.862 nan 8.190 nan 0.000 0.488 83 L N 0.000 121.219 121.223 -0.007 0.000 0.000 83 L HA 0.000 4.340 4.340 0.000 0.000 0.000 83 L CA 0.000 54.836 54.840 -0.006 0.000 0.000 83 L CB 0.000 42.055 42.059 -0.006 0.000 0.000 83 L HN 0.000 nan 8.230 nan 0.000 0.000