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 1fd7_1_F DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 P HA 0.343 nan 4.420 nan 0.000 0.269 2 P C -0.076 177.229 177.300 0.008 0.000 1.215 2 P CA 0.086 63.193 63.100 0.012 0.000 0.780 2 P CB 0.438 32.152 31.700 0.023 0.000 0.898 3 Q N -0.493 119.308 119.800 0.003 0.000 2.281 3 Q HA 0.120 4.461 4.340 0.000 0.000 0.215 3 Q C 0.329 176.327 176.000 -0.003 0.000 0.867 3 Q CA 0.365 56.169 55.803 0.000 0.000 0.940 3 Q CB 0.568 29.305 28.738 -0.001 0.000 1.111 3 Q HN 0.698 nan 8.270 nan 0.000 0.513 4 T N -3.700 110.852 114.554 -0.004 0.000 2.864 4 T HA 0.378 4.728 4.350 0.000 0.000 0.299 4 T C 0.565 175.257 174.700 -0.013 0.000 1.166 4 T CA -0.813 61.281 62.100 -0.010 0.000 1.007 4 T CB 1.147 70.007 68.868 -0.013 0.000 1.219 4 T HN 0.054 nan 8.240 nan 0.000 0.506 5 I N 0.586 121.141 120.570 -0.024 0.000 2.394 5 I HA -0.122 4.048 4.170 0.000 0.000 0.251 5 I C 2.104 178.199 176.117 -0.036 0.000 1.136 5 I CA 1.514 62.793 61.300 -0.036 0.000 1.425 5 I CB -0.170 37.798 38.000 -0.052 0.000 1.079 5 I HN 0.857 nan 8.210 nan 0.000 0.425 6 T N 0.132 114.667 114.554 -0.031 0.000 2.777 6 T HA -0.209 4.142 4.350 0.000 0.000 0.266 6 T C 1.700 176.391 174.700 -0.014 0.000 1.040 6 T CA 1.505 63.588 62.100 -0.030 0.000 1.141 6 T CB -0.177 68.673 68.868 -0.030 0.000 0.868 6 T HN 0.461 nan 8.240 nan 0.000 0.444 7 E N 0.683 120.878 120.200 -0.008 0.000 2.038 7 E HA -0.138 4.212 4.350 0.000 0.000 0.195 7 E C 2.209 178.821 176.600 0.019 0.000 1.000 7 E CA 1.027 57.428 56.400 0.001 0.000 0.803 7 E CB -0.237 29.464 29.700 0.001 0.000 0.750 7 E HN 0.392 nan 8.360 nan 0.000 0.448 8 L N 0.368 121.608 121.223 0.028 0.000 2.042 8 L HA -0.210 4.131 4.340 0.000 0.000 0.210 8 L C 2.657 179.607 176.870 0.133 0.000 1.076 8 L CA 1.602 56.488 54.840 0.077 0.000 0.749 8 L CB -0.335 41.756 42.059 0.054 0.000 0.893 8 L HN 0.377 nan 8.230 nan 0.000 0.432 9 c N -0.261 118.364 118.600 0.042 0.000 2.422 9 c HA -0.118 4.452 4.570 0.000 0.000 0.279 9 c C 3.206 177.348 174.090 0.086 0.000 1.305 9 c CA 1.153 57.490 56.329 0.014 0.000 1.757 9 c CB -1.018 41.447 42.510 -0.075 0.000 1.962 9 c HN 0.809 nan 8.230 nan 0.000 0.499 10 S N -0.073 115.658 115.700 0.051 0.000 2.555 10 S HA -0.040 4.430 4.470 0.000 0.000 0.230 10 S C 1.285 175.903 174.600 0.029 0.000 0.978 10 S CA 1.053 59.274 58.200 0.035 0.000 0.934 10 S CB -0.706 62.498 63.200 0.006 0.000 0.766 10 S HN 0.795 nan 8.310 nan 0.000 0.533 11 E N -0.299 119.917 120.200 0.026 0.000 2.435 11 E HA 0.082 4.432 4.350 0.000 0.000 0.195 11 E C -0.655 175.763 176.600 -0.303 0.000 1.029 11 E CA 0.352 56.655 56.400 -0.162 0.000 0.865 11 E CB 0.044 29.584 29.700 -0.265 0.000 0.833 11 E HN 0.672 nan 8.360 nan 0.000 0.510 12 Y N 0.357 120.672 120.300 0.025 0.000 2.446 12 Y HA 0.371 4.921 4.550 0.000 0.000 0.338 12 Y C 0.534 176.486 175.900 0.087 0.000 1.055 12 Y CA -1.046 57.103 58.100 0.083 0.000 1.101 12 Y CB 1.128 39.644 38.460 0.094 0.000 1.221 12 Y HN -0.279 nan 8.280 nan 0.000 0.460 13 R N 1.110 121.771 120.500 0.268 0.000 2.546 13 R HA 0.289 4.629 4.340 0.000 0.000 0.266 13 R C -0.066 176.395 176.300 0.268 0.000 1.086 13 R CA -0.561 55.656 56.100 0.195 0.000 1.160 13 R CB 0.248 30.630 30.300 0.136 0.000 1.138 13 R HN 0.781 nan 8.270 nan 0.000 0.567 14 N N -0.905 117.914 118.700 0.197 0.000 2.776 14 N HA -0.158 4.582 4.740 0.000 0.000 0.250 14 N C -0.875 174.782 175.510 0.245 0.000 1.112 14 N CA 1.668 54.856 53.050 0.231 0.000 0.733 14 N CB -1.533 37.120 38.487 0.278 0.000 1.097 14 N HN 0.838 nan 8.380 nan 0.000 0.558 15 T N -2.224 112.407 114.554 0.128 0.000 2.930 15 T HA 0.726 5.076 4.350 0.000 0.000 0.290 15 T C -0.171 174.529 174.700 0.001 0.000 1.052 15 T CA -0.731 61.368 62.100 -0.001 0.000 1.017 15 T CB 3.139 71.908 68.868 -0.164 0.000 1.137 15 T HN 0.313 nan 8.240 nan 0.000 0.511 16 Q N 0.454 120.238 119.800 -0.027 0.000 2.522 16 Q HA 0.534 4.874 4.340 0.000 0.000 0.285 16 Q C -1.768 174.187 176.000 -0.075 0.000 0.982 16 Q CA -1.203 54.565 55.803 -0.058 0.000 0.805 16 Q CB 1.500 30.187 28.738 -0.085 0.000 1.457 16 Q HN 0.582 nan 8.270 nan 0.000 0.394 17 I N 2.301 122.801 120.570 -0.117 0.000 2.331 17 I HA 0.311 4.481 4.170 0.000 0.000 0.292 17 I C -0.913 175.108 176.117 -0.159 0.000 0.998 17 I CA -0.516 60.723 61.300 -0.101 0.000 1.267 17 I CB 0.376 38.320 38.000 -0.093 0.000 1.386 17 I HN 0.646 nan 8.210 nan 0.000 0.476 18 Y N 3.787 124.023 120.300 -0.107 0.000 2.331 18 Y HA 0.242 4.792 4.550 0.000 0.000 0.338 18 Y C 0.784 176.612 175.900 -0.120 0.000 0.992 18 Y CA -0.317 57.736 58.100 -0.077 0.000 1.121 18 Y CB 1.665 40.096 38.460 -0.048 0.000 1.184 18 Y HN 0.402 nan 8.280 nan 0.000 0.469 19 T N 5.698 120.268 114.554 0.026 0.000 2.727 19 T HA 0.233 4.583 4.350 0.000 0.000 0.298 19 T C 1.090 175.765 174.700 -0.042 0.000 0.942 19 T CA -0.226 61.859 62.100 -0.025 0.000 0.997 19 T CB 0.304 69.152 68.868 -0.032 0.000 0.917 19 T HN 0.477 nan 8.240 nan 0.000 0.487 20 I N 2.554 123.050 120.570 -0.124 0.000 2.499 20 I HA 0.084 4.254 4.170 0.000 0.000 0.243 20 I C 1.579 177.601 176.117 -0.159 0.000 1.085 20 I CA 0.668 61.815 61.300 -0.254 0.000 1.422 20 I CB -0.953 36.758 38.000 -0.483 0.000 1.165 20 I HN 0.817 nan 8.210 nan 0.000 0.440 21 N N 2.434 121.071 118.700 -0.105 0.000 2.705 21 N HA -0.212 4.528 4.740 0.000 0.000 0.255 21 N C -0.793 174.704 175.510 -0.022 0.000 1.008 21 N CA 0.498 53.520 53.050 -0.047 0.000 0.742 21 N CB -0.460 38.009 38.487 -0.031 0.000 0.906 21 N HN 0.449 nan 8.380 nan 0.000 0.541 22 D N -0.181 120.215 120.400 -0.007 0.000 2.683 22 D HA 0.187 4.827 4.640 0.000 0.000 0.246 22 D C -0.973 175.437 176.300 0.184 0.000 1.238 22 D CA -0.530 53.516 54.000 0.077 0.000 0.759 22 D CB 1.090 41.956 40.800 0.109 0.000 1.349 22 D HN 0.364 nan 8.370 nan 0.000 0.426 23 K N 1.045 121.559 120.400 0.191 0.000 2.138 23 K HA 0.486 4.806 4.320 0.000 0.000 0.251 23 K C 0.216 177.029 176.600 0.355 0.000 1.015 23 K CA -0.573 55.843 56.287 0.214 0.000 0.917 23 K CB 0.782 33.339 32.500 0.096 0.000 1.021 23 K HN 0.366 nan 8.250 nan 0.000 0.485 24 I N 2.502 123.233 120.570 0.268 0.000 2.556 24 I HA -0.097 4.073 4.170 0.000 0.000 0.284 24 I C 1.163 177.348 176.117 0.114 0.000 1.114 24 I CA -0.283 61.053 61.300 0.060 0.000 1.418 24 I CB 0.810 38.892 38.000 0.136 0.000 1.394 24 I HN 0.672 nan 8.210 nan 0.000 0.552 25 L N 6.197 127.396 121.223 -0.040 0.000 2.127 25 L HA 0.079 4.419 4.340 0.000 0.000 0.203 25 L C 0.889 177.822 176.870 0.105 0.000 1.080 25 L CA 1.248 56.129 54.840 0.068 0.000 0.768 25 L CB -0.007 42.065 42.059 0.020 0.000 0.924 25 L HN 0.734 nan 8.230 nan 0.000 0.444 26 S N -1.946 113.722 115.700 -0.054 0.000 2.546 26 S HA 0.464 4.934 4.470 0.000 0.000 0.274 26 S C -1.271 173.164 174.600 -0.276 0.000 1.121 26 S CA -0.606 57.507 58.200 -0.146 0.000 0.887 26 S CB 1.311 64.436 63.200 -0.125 0.000 1.094 26 S HN 0.176 nan 8.310 nan 0.000 0.474 27 Y N 1.432 121.359 120.300 -0.622 0.000 2.338 27 Y HA 0.648 5.198 4.550 0.000 0.000 0.333 27 Y C -0.926 174.768 175.900 -0.343 0.000 0.968 27 Y CA -0.137 57.641 58.100 -0.537 0.000 1.123 27 Y CB 2.061 40.016 38.460 -0.843 0.000 1.165 27 Y HN 0.861 nan 8.280 nan 0.000 0.452 28 T N 6.470 120.578 114.554 -0.744 0.000 2.861 28 T HA 0.328 4.678 4.350 0.000 0.000 0.287 28 T C -1.521 172.769 174.700 -0.684 0.000 1.003 28 T CA -0.799 60.978 62.100 -0.538 0.000 0.977 28 T CB 1.444 70.129 68.868 -0.303 0.000 0.996 28 T HN 0.688 nan 8.240 nan 0.000 0.448 29 E N 1.713 121.641 120.200 -0.454 0.000 2.256 29 E HA 0.547 4.897 4.350 0.000 0.000 0.268 29 E C -1.397 175.119 176.600 -0.141 0.000 0.877 29 E CA -0.580 55.640 56.400 -0.300 0.000 0.757 29 E CB 1.558 31.156 29.700 -0.171 0.000 1.183 29 E HN 0.535 nan 8.360 nan 0.000 0.418 30 S N 4.254 119.891 115.700 -0.105 0.000 2.532 30 S HA 0.378 4.848 4.470 0.000 0.000 0.299 30 S C 0.207 174.783 174.600 -0.039 0.000 1.105 30 S CA -0.679 57.483 58.200 -0.064 0.000 1.018 30 S CB 0.905 64.067 63.200 -0.064 0.000 1.021 30 S HN 0.668 nan 8.310 nan 0.000 0.483 31 M N 3.651 123.236 119.600 -0.025 0.000 2.404 31 M HA 0.588 5.068 4.480 0.000 0.000 0.271 31 M C 0.407 176.698 176.300 -0.015 0.000 1.128 31 M CA -0.583 54.708 55.300 -0.015 0.000 0.982 31 M CB 0.216 32.812 32.600 -0.007 0.000 1.445 31 M HN 0.488 nan 8.290 nan 0.000 0.495 32 A N 1.546 124.355 122.820 -0.020 0.000 2.462 32 A HA 0.592 4.912 4.320 0.000 0.000 0.243 32 A C 0.799 178.374 177.584 -0.014 0.000 1.076 32 A CA 0.028 52.054 52.037 -0.017 0.000 0.773 32 A CB -0.173 18.814 19.000 -0.021 0.000 1.010 32 A HN 0.614 nan 8.150 nan 0.000 0.493 33 G N 0.881 109.675 108.800 -0.011 0.000 2.340 33 G HA2 0.409 4.369 3.960 0.000 0.000 0.245 33 G HA3 0.409 4.369 3.960 0.000 0.000 0.245 33 G C 0.514 175.409 174.900 -0.009 0.000 1.294 33 G CA 0.083 45.178 45.100 -0.008 0.000 0.896 33 G HN 0.899 nan 8.290 nan 0.000 0.522 34 K N 0.407 120.803 120.400 -0.007 0.000 3.587 34 K HA -0.143 4.177 4.320 0.000 0.000 0.294 34 K C 0.855 177.450 176.600 -0.008 0.000 1.279 34 K CA 1.268 57.551 56.287 -0.006 0.000 1.004 34 K CB -0.879 31.617 32.500 -0.007 0.000 1.276 34 K HN 0.623 nan 8.250 nan 0.000 0.459 35 R N 1.136 121.629 120.500 -0.012 0.000 2.776 35 R HA 0.142 4.482 4.340 0.000 0.000 0.391 35 R C -0.711 175.576 176.300 -0.022 0.000 1.116 35 R CA -0.262 55.828 56.100 -0.017 0.000 1.056 35 R CB 0.467 30.753 30.300 -0.024 0.000 1.369 35 R HN 0.132 nan 8.270 nan 0.000 0.590 36 E N 2.560 122.751 120.200 -0.015 0.000 1.791 36 E HA 0.144 4.494 4.350 0.000 0.000 0.263 36 E C 0.560 177.149 176.600 -0.019 0.000 1.213 36 E CA 0.192 56.582 56.400 -0.017 0.000 0.991 36 E CB 0.235 29.929 29.700 -0.010 0.000 1.068 36 E HN 0.308 nan 8.360 nan 0.000 0.417 37 M N -1.307 118.272 119.600 -0.035 0.000 2.813 37 M HA 0.664 5.144 4.480 0.000 0.000 0.270 37 M C -1.418 174.833 176.300 -0.081 0.000 1.267 37 M CA -1.209 54.067 55.300 -0.039 0.000 0.822 37 M CB 1.570 34.153 32.600 -0.029 0.000 1.671 37 M HN -0.057 nan 8.290 nan 0.000 0.468 38 V N 1.657 121.520 119.914 -0.085 0.000 2.735 38 V HA 0.657 4.777 4.120 0.000 0.000 0.310 38 V C -0.805 175.203 176.094 -0.144 0.000 1.061 38 V CA -0.530 61.663 62.300 -0.178 0.000 0.913 38 V CB 2.179 33.925 31.823 -0.129 0.000 1.005 38 V HN 0.736 nan 8.190 nan 0.000 0.428 39 I N 5.363 125.801 120.570 -0.221 0.000 2.509 39 I HA 0.617 4.787 4.170 0.000 0.000 0.293 39 I C -0.608 175.398 176.117 -0.186 0.000 1.020 39 I CA -0.619 60.592 61.300 -0.149 0.000 1.088 39 I CB 1.968 39.879 38.000 -0.148 0.000 1.267 39 I HN 0.591 nan 8.210 nan 0.000 0.430 40 I N 1.953 122.461 120.570 -0.103 0.000 2.785 40 I HA 0.816 4.986 4.170 0.000 0.000 0.302 40 I C -0.321 175.658 176.117 -0.229 0.000 1.069 40 I CA -0.403 60.799 61.300 -0.163 0.000 1.045 40 I CB 2.351 40.288 38.000 -0.105 0.000 1.236 40 I HN 0.579 nan 8.210 nan 0.000 0.429 41 T N 0.393 114.729 114.554 -0.363 0.000 2.916 41 T HA 0.756 5.106 4.350 0.000 0.000 0.292 41 T C -0.946 173.393 174.700 -0.603 0.000 1.064 41 T CA -0.551 61.345 62.100 -0.340 0.000 1.011 41 T CB 1.817 70.575 68.868 -0.182 0.000 1.152 41 T HN 0.475 nan 8.240 nan 0.000 0.510 42 F N -0.197 119.768 119.950 0.026 0.000 2.611 42 F HA 0.583 5.111 4.527 0.000 0.000 0.324 42 F C 1.510 177.329 175.800 0.032 0.000 1.061 42 F CA -1.326 56.709 58.000 0.059 0.000 0.954 42 F CB 2.148 41.203 39.000 0.091 0.000 1.301 42 F HN 0.570 nan 8.300 nan 0.000 0.482 43 K N -0.035 120.510 120.400 0.243 0.000 2.360 43 K HA -0.103 4.217 4.320 0.000 0.000 0.201 43 K C 1.847 178.519 176.600 0.120 0.000 1.046 43 K CA 1.275 57.645 56.287 0.138 0.000 0.945 43 K CB -0.095 32.475 32.500 0.117 0.000 0.750 43 K HN 0.661 nan 8.250 nan 0.000 0.464 44 S N -0.612 115.181 115.700 0.156 0.000 2.469 44 S HA -0.061 4.409 4.470 0.000 0.000 0.238 44 S C 1.541 176.190 174.600 0.082 0.000 0.998 44 S CA 0.970 59.237 58.200 0.112 0.000 0.957 44 S CB -0.164 63.108 63.200 0.120 0.000 0.764 44 S HN 0.450 nan 8.310 nan 0.000 0.514 45 G N 0.226 109.070 108.800 0.074 0.000 2.176 45 G HA2 -0.177 3.783 3.960 0.000 0.000 0.232 45 G HA3 -0.177 3.783 3.960 0.000 0.000 0.232 45 G C -0.244 174.636 174.900 -0.034 0.000 0.986 45 G CA 0.047 45.158 45.100 0.018 0.000 0.643 45 G HN 0.531 nan 8.290 nan 0.000 0.522 46 E N 0.921 121.112 120.200 -0.016 0.000 2.331 46 E HA 0.560 4.910 4.350 0.000 0.000 0.272 46 E C -0.241 176.146 176.600 -0.355 0.000 1.036 46 E CA 0.207 56.458 56.400 -0.248 0.000 0.864 46 E CB 1.369 30.874 29.700 -0.324 0.000 1.035 46 E HN 0.170 nan 8.360 nan 0.000 0.408 47 T N 2.680 116.830 114.554 -0.675 0.000 2.848 47 T HA 0.594 4.944 4.350 0.000 0.000 0.285 47 T C -0.822 173.393 174.700 -0.808 0.000 0.995 47 T CA -0.513 61.269 62.100 -0.529 0.000 0.970 47 T CB 0.348 69.044 68.868 -0.288 0.000 0.976 47 T HN 0.184 nan 8.240 nan 0.000 0.441 48 F N 1.695 121.630 119.950 -0.025 0.000 2.588 48 F HA 0.585 5.112 4.527 -0.000 0.000 0.314 48 F C 0.139 175.932 175.800 -0.013 0.000 1.069 48 F CA -1.085 56.911 58.000 -0.007 0.000 0.931 48 F CB 2.038 41.058 39.000 0.034 0.000 1.260 48 F HN 0.486 nan 8.300 nan 0.000 0.465 49 Q N 0.058 119.983 119.800 0.208 0.000 2.416 49 Q HA 0.842 5.182 4.340 0.000 0.000 0.279 49 Q C -1.911 174.167 176.000 0.131 0.000 1.101 49 Q CA -1.187 54.681 55.803 0.109 0.000 0.830 49 Q CB 2.542 31.318 28.738 0.063 0.000 1.402 49 Q HN 0.411 nan 8.270 nan 0.000 0.445 50 V N 2.016 121.979 119.914 0.080 0.000 2.333 50 V HA 0.188 4.308 4.120 0.000 0.000 0.274 50 V C -0.095 176.043 176.094 0.072 0.000 1.028 50 V CA -0.523 61.829 62.300 0.086 0.000 0.851 50 V CB 0.845 32.700 31.823 0.054 0.000 1.000 50 V HN 0.753 nan 8.190 nan 0.000 0.456 51 E N 2.585 122.854 120.200 0.115 0.000 2.422 51 E HA 0.174 4.524 4.350 0.000 0.000 0.260 51 E C -0.281 176.367 176.600 0.081 0.000 1.108 51 E CA -0.379 56.085 56.400 0.107 0.000 0.943 51 E CB 0.925 30.721 29.700 0.161 0.000 0.961 51 E HN 0.460 nan 8.360 nan 0.000 0.443 52 V N 3.485 123.439 119.914 0.068 0.000 2.763 52 V HA 0.021 4.141 4.120 0.000 0.000 0.306 52 V C -2.000 174.159 176.094 0.109 0.000 1.059 52 V CA -1.096 61.233 62.300 0.049 0.000 1.138 52 V CB 0.267 32.110 31.823 0.033 0.000 0.940 52 V HN 0.604 nan 8.190 nan 0.000 0.489 53 P HA 0.378 nan 4.420 nan 0.000 0.267 53 P C 0.141 177.557 177.300 0.194 0.000 1.205 53 P CA 0.517 63.670 63.100 0.088 0.000 0.765 53 P CB 0.727 32.416 31.700 -0.018 0.000 0.828 54 G N 0.385 109.393 108.800 0.347 0.000 2.782 54 G HA2 0.253 4.213 3.960 0.000 0.000 0.304 54 G HA3 0.253 4.213 3.960 0.000 0.000 0.304 54 G C 0.677 175.597 174.900 0.034 0.000 1.315 54 G CA -0.347 44.811 45.100 0.097 0.000 0.791 54 G HN 0.199 nan 8.290 nan 0.000 0.519 55 S N 0.236 115.917 115.700 -0.032 0.000 2.419 55 S HA -0.159 4.311 4.470 0.000 0.000 0.235 55 S C 2.399 176.936 174.600 -0.105 0.000 1.019 55 S CA 1.945 60.116 58.200 -0.049 0.000 0.982 55 S CB -0.156 63.014 63.200 -0.051 0.000 0.789 55 S HN 0.669 nan 8.310 nan 0.000 0.490 56 Q N 1.015 120.679 119.800 -0.227 0.000 2.437 56 Q HA -0.065 4.275 4.340 0.000 0.000 0.210 56 Q C -0.393 175.405 176.000 -0.336 0.000 0.972 56 Q CA 0.984 56.592 55.803 -0.326 0.000 0.903 56 Q CB -0.504 27.938 28.738 -0.493 0.000 0.967 56 Q HN 0.629 nan 8.270 nan 0.000 0.486 57 H N 1.178 120.208 119.070 -0.068 0.000 2.472 57 H HA 0.479 5.036 4.556 0.001 0.000 0.335 57 H C 0.336 175.655 175.328 -0.015 0.000 1.136 57 H CA -0.766 55.256 56.048 -0.043 0.000 1.264 57 H CB 1.290 31.033 29.762 -0.032 0.000 1.486 57 H HN 0.241 nan 8.280 nan 0.000 0.517 58 I N -1.331 119.321 120.570 0.136 0.000 2.918 58 I HA 0.268 4.438 4.170 0.000 0.000 0.316 58 I C 0.285 176.448 176.117 0.077 0.000 1.001 58 I CA -0.814 60.536 61.300 0.084 0.000 1.142 58 I CB 1.210 39.254 38.000 0.073 0.000 1.356 58 I HN 0.432 nan 8.210 nan 0.000 0.524 59 D N 1.371 121.803 120.400 0.053 0.000 2.144 59 D HA -0.168 4.472 4.640 0.000 0.000 0.199 59 D C 2.328 178.650 176.300 0.037 0.000 0.984 59 D CA 2.047 56.071 54.000 0.039 0.000 0.834 59 D CB -0.128 40.689 40.800 0.030 0.000 0.955 59 D HN 0.776 nan 8.370 nan 0.000 0.465 60 S N 0.045 115.772 115.700 0.044 0.000 2.440 60 S HA -0.189 4.282 4.470 0.000 0.000 0.238 60 S C 1.719 176.345 174.600 0.043 0.000 1.010 60 S CA 0.820 59.046 58.200 0.043 0.000 0.972 60 S CB -0.342 62.890 63.200 0.053 0.000 0.774 60 S HN 0.321 nan 8.310 nan 0.000 0.501 61 Q N 0.681 120.511 119.800 0.049 0.000 2.432 61 Q HA 0.129 4.469 4.340 0.000 0.000 0.205 61 Q C 1.873 177.858 176.000 -0.025 0.000 0.945 61 Q CA 0.418 56.240 55.803 0.031 0.000 0.924 61 Q CB -0.047 28.731 28.738 0.067 0.000 1.016 61 Q HN 0.632 nan 8.270 nan 0.000 0.503 62 K N 1.118 121.507 120.400 -0.018 0.000 2.020 62 K HA -0.176 4.144 4.320 0.000 0.000 0.212 62 K C 1.868 178.449 176.600 -0.030 0.000 1.050 62 K CA 1.353 57.617 56.287 -0.037 0.000 0.929 62 K CB -0.038 32.454 32.500 -0.014 0.000 0.714 62 K HN 0.046 nan 8.250 nan 0.000 0.443 63 K N 0.252 120.646 120.400 -0.010 0.000 2.148 63 K HA -0.053 4.267 4.320 0.000 0.000 0.204 63 K C 2.174 178.772 176.600 -0.003 0.000 1.050 63 K CA 1.039 57.324 56.287 -0.004 0.000 0.942 63 K CB -0.038 32.465 32.500 0.005 0.000 0.724 63 K HN 0.166 nan 8.250 nan 0.000 0.446 64 A N 1.243 124.062 122.820 -0.002 0.000 1.968 64 A HA -0.057 4.263 4.320 0.000 0.000 0.217 64 A C 2.032 179.614 177.584 -0.004 0.000 1.169 64 A CA 0.851 52.891 52.037 0.006 0.000 0.638 64 A CB -0.358 18.655 19.000 0.022 0.000 0.812 64 A HN 0.128 nan 8.150 nan 0.000 0.446 65 I N -0.171 120.378 120.570 -0.034 0.000 2.179 65 I HA -0.210 3.960 4.170 0.000 0.000 0.242 65 I C 2.346 178.449 176.117 -0.023 0.000 1.088 65 I CA 1.201 62.469 61.300 -0.053 0.000 1.357 65 I CB -0.219 37.691 38.000 -0.149 0.000 1.051 65 I HN 0.267 nan 8.210 nan 0.000 0.409 66 E N 0.431 120.619 120.200 -0.020 0.000 2.110 66 E HA -0.236 4.114 4.350 0.000 0.000 0.193 66 E C 2.119 178.726 176.600 0.012 0.000 0.988 66 E CA 0.927 57.326 56.400 -0.002 0.000 0.804 66 E CB -0.414 29.284 29.700 -0.003 0.000 0.745 66 E HN 0.444 nan 8.360 nan 0.000 0.458 67 R N 0.278 120.784 120.500 0.010 0.000 2.081 67 R HA -0.119 4.222 4.340 0.000 0.000 0.235 67 R C 2.326 178.641 176.300 0.025 0.000 1.131 67 R CA 1.583 57.693 56.100 0.016 0.000 0.960 67 R CB -0.200 30.108 30.300 0.013 0.000 0.856 67 R HN 0.074 nan 8.270 nan 0.000 0.436 68 M N 1.310 120.924 119.600 0.025 0.000 2.108 68 M HA -0.145 4.335 4.480 0.000 0.000 0.261 68 M C 1.615 177.948 176.300 0.056 0.000 1.066 68 M CA 1.844 57.165 55.300 0.036 0.000 1.107 68 M CB -0.012 32.608 32.600 0.034 0.000 1.356 68 M HN 0.023 nan 8.290 nan 0.000 0.406 69 K N -0.209 120.226 120.400 0.057 0.000 2.057 69 K HA -0.143 4.177 4.320 0.000 0.000 0.206 69 K C 1.644 178.306 176.600 0.104 0.000 1.050 69 K CA 1.501 57.843 56.287 0.092 0.000 0.935 69 K CB -0.382 32.161 32.500 0.072 0.000 0.715 69 K HN 0.373 nan 8.250 nan 0.000 0.439 70 D N 0.307 120.745 120.400 0.063 0.000 2.123 70 D HA -0.135 4.505 4.640 0.000 0.000 0.196 70 D C 1.869 178.191 176.300 0.038 0.000 0.992 70 D CA 1.406 55.432 54.000 0.044 0.000 0.833 70 D CB -0.481 40.335 40.800 0.026 0.000 0.954 70 D HN 0.130 nan 8.370 nan 0.000 0.455 71 T N 1.091 115.671 114.554 0.042 0.000 2.746 71 T HA -0.054 4.296 4.350 0.000 0.000 0.267 71 T C 2.179 176.915 174.700 0.059 0.000 1.039 71 T CA 0.535 62.659 62.100 0.039 0.000 1.142 71 T CB -0.226 68.664 68.868 0.036 0.000 0.866 71 T HN 0.135 nan 8.240 nan 0.000 0.444 72 L N 0.465 121.747 121.223 0.099 0.000 2.141 72 L HA -0.029 4.311 4.340 0.000 0.000 0.209 72 L C 2.807 179.741 176.870 0.108 0.000 1.094 72 L CA 1.172 56.102 54.840 0.150 0.000 0.763 72 L CB -0.502 41.689 42.059 0.220 0.000 0.908 72 L HN 0.175 nan 8.230 nan 0.000 0.437 73 R N 0.526 121.036 120.500 0.016 0.000 2.066 73 R HA -0.184 4.156 4.340 0.000 0.000 0.232 73 R C 2.292 178.494 176.300 -0.163 0.000 1.131 73 R CA 1.530 57.433 56.100 -0.330 0.000 0.955 73 R CB -0.206 29.930 30.300 -0.273 0.000 0.851 73 R HN 0.170 nan 8.270 nan 0.000 0.432 74 I N 0.934 121.465 120.570 -0.065 0.000 2.546 74 I HA -0.148 4.022 4.170 0.000 0.000 0.255 74 I C 1.556 177.656 176.117 -0.028 0.000 1.163 74 I CA 1.595 62.868 61.300 -0.045 0.000 1.457 74 I CB -0.231 37.753 38.000 -0.027 0.000 1.092 74 I HN 0.173 nan 8.210 nan 0.000 0.434 75 T N -0.244 114.314 114.554 0.006 0.000 2.708 75 T HA -0.243 4.107 4.350 0.000 0.000 0.266 75 T C 1.713 176.426 174.700 0.020 0.000 1.037 75 T CA 2.042 64.159 62.100 0.028 0.000 1.146 75 T CB -0.568 68.343 68.868 0.072 0.000 0.865 75 T HN 0.484 nan 8.240 nan 0.000 0.435 76 Y N 1.926 122.187 120.300 -0.065 0.000 2.089 76 Y HA -0.089 4.461 4.550 -0.000 0.000 0.282 76 Y C 2.046 177.896 175.900 -0.083 0.000 1.139 76 Y CA 1.183 59.239 58.100 -0.073 0.000 1.123 76 Y CB -0.704 37.676 38.460 -0.132 0.000 0.980 76 Y HN 0.094 nan 8.280 nan 0.000 0.493 77 L N -0.114 120.981 121.223 -0.214 0.000 2.129 77 L HA -0.237 4.103 4.340 0.000 0.000 0.212 77 L C 2.273 179.001 176.870 -0.236 0.000 1.087 77 L CA 2.096 56.787 54.840 -0.249 0.000 0.757 77 L CB -0.970 41.032 42.059 -0.095 0.000 0.896 77 L HN 0.482 nan 8.230 nan 0.000 0.434 78 T N -4.767 109.687 114.554 -0.166 0.000 3.107 78 T HA 0.074 4.424 4.350 0.000 0.000 0.249 78 T C 0.659 175.285 174.700 -0.123 0.000 1.096 78 T CA -0.166 61.863 62.100 -0.119 0.000 1.012 78 T CB 0.028 68.855 68.868 -0.068 0.000 0.977 78 T HN 0.379 nan 8.240 nan 0.000 0.527 79 E N 0.849 120.943 120.200 -0.176 0.000 2.476 79 E HA -0.141 4.209 4.350 0.000 0.000 0.251 79 E C -0.814 175.760 176.600 -0.044 0.000 1.130 79 E CA 0.447 56.774 56.400 -0.122 0.000 0.736 79 E CB -2.239 27.391 29.700 -0.116 0.000 1.298 79 E HN 0.536 nan 8.360 nan 0.000 0.400 80 T N 1.248 115.788 114.554 -0.024 0.000 2.851 80 T HA 0.148 4.499 4.350 0.000 0.000 0.298 80 T C 0.461 175.185 174.700 0.041 0.000 0.977 80 T CA -0.175 61.929 62.100 0.005 0.000 1.126 80 T CB 0.891 69.763 68.868 0.006 0.000 0.916 80 T HN 0.056 nan 8.240 nan 0.000 0.529 81 K N 3.282 123.703 120.400 0.036 0.000 2.379 81 K HA 0.254 4.574 4.320 0.000 0.000 0.284 81 K C 0.053 176.682 176.600 0.048 0.000 1.044 81 K CA -0.115 56.203 56.287 0.050 0.000 0.974 81 K CB 0.515 33.031 32.500 0.027 0.000 0.962 81 K HN 0.537 nan 8.250 nan 0.000 0.474 82 I N 2.709 123.320 120.570 0.070 0.000 2.428 82 I HA -0.065 4.105 4.170 0.000 0.000 0.289 82 I C 1.268 177.373 176.117 -0.021 0.000 1.019 82 I CA -0.062 61.261 61.300 0.038 0.000 1.351 82 I CB 1.118 39.169 38.000 0.085 0.000 1.412 82 I HN 0.745 nan 8.210 nan 0.000 0.513 83 D N 5.410 125.792 120.400 -0.030 0.000 2.297 83 D HA 0.070 4.710 4.640 0.000 0.000 0.233 83 D C 0.286 176.543 176.300 -0.071 0.000 1.056 83 D CA 1.405 55.378 54.000 -0.044 0.000 0.938 83 D CB 0.483 41.264 40.800 -0.032 0.000 1.048 83 D HN 0.395 nan 8.370 nan 0.000 0.442 84 K N -0.639 119.719 120.400 -0.071 0.000 2.350 84 K HA 0.635 4.955 4.320 0.000 0.000 0.241 84 K C -0.949 175.579 176.600 -0.120 0.000 0.994 84 K CA -0.750 55.483 56.287 -0.090 0.000 0.839 84 K CB 2.588 35.044 32.500 -0.072 0.000 1.244 84 K HN 0.028 nan 8.250 nan 0.000 0.443 85 L N 1.147 122.276 121.223 -0.157 0.000 2.381 85 L HA 0.411 4.751 4.340 0.000 0.000 0.274 85 L C -0.950 175.811 176.870 -0.183 0.000 0.988 85 L CA -0.976 53.726 54.840 -0.230 0.000 0.824 85 L CB 1.937 43.711 42.059 -0.475 0.000 1.263 85 L HN 0.683 nan 8.230 nan 0.000 0.410 86 c N 5.480 123.960 118.600 -0.199 0.000 2.325 86 c HA 0.742 5.312 4.570 0.000 0.000 0.347 86 c C 0.157 174.071 174.090 -0.293 0.000 1.263 86 c CA -0.421 55.775 56.329 -0.222 0.000 1.806 86 c CB -0.161 42.188 42.510 -0.268 0.000 2.405 86 c HN 0.593 nan 8.230 nan 0.000 0.537 87 V N 4.712 124.501 119.914 -0.208 0.000 2.876 87 V HA 0.682 4.802 4.120 0.000 0.000 0.312 87 V C -0.725 175.311 176.094 -0.097 0.000 1.085 87 V CA -0.939 61.283 62.300 -0.130 0.000 0.945 87 V CB 1.596 33.463 31.823 0.074 0.000 1.017 87 V HN 0.914 nan 8.190 nan 0.000 0.428 88 W N 3.408 124.743 121.300 0.059 0.000 2.311 88 W HA 0.330 4.990 4.660 -0.000 0.000 0.310 88 W C 0.439 177.022 176.519 0.107 0.000 1.274 88 W CA -0.074 57.310 57.345 0.065 0.000 1.215 88 W CB 1.336 30.818 29.460 0.036 0.000 1.227 88 W HN 1.009 nan 8.180 nan 0.000 0.523 89 N N 1.180 120.068 118.700 0.313 0.000 2.279 89 N HA -0.116 4.624 4.740 0.000 0.000 0.226 89 N C 0.127 175.747 175.510 0.184 0.000 1.126 89 N CA -0.084 53.110 53.050 0.240 0.000 0.846 89 N CB -0.520 38.091 38.487 0.207 0.000 1.050 89 N HN 0.246 nan 8.380 nan 0.000 0.502 90 N N -0.095 118.715 118.700 0.183 0.000 2.273 90 N HA 0.108 4.848 4.740 0.000 0.000 0.231 90 N C -0.575 174.979 175.510 0.073 0.000 1.134 90 N CA -0.108 53.007 53.050 0.108 0.000 0.856 90 N CB 0.459 38.994 38.487 0.080 0.000 1.068 90 N HN -0.037 nan 8.380 nan 0.000 0.510 91 K N -0.316 120.144 120.400 0.100 0.000 2.512 91 K HA 0.516 4.836 4.320 0.000 0.000 0.263 91 K C -1.031 175.615 176.600 0.078 0.000 0.966 91 K CA -0.350 55.980 56.287 0.072 0.000 0.851 91 K CB 1.891 34.439 32.500 0.079 0.000 1.395 91 K HN -0.051 nan 8.250 nan 0.000 0.440 92 T N 2.615 117.196 114.554 0.046 0.000 2.879 92 T HA 0.448 4.798 4.350 0.000 0.000 0.290 92 T C -2.446 172.261 174.700 0.013 0.000 0.993 92 T CA -1.277 60.839 62.100 0.027 0.000 0.975 92 T CB 1.735 70.609 68.868 0.010 0.000 0.981 92 T HN 0.247 nan 8.240 nan 0.000 0.439 93 P HA 0.169 nan 4.420 nan 0.000 0.271 93 P C 0.051 177.393 177.300 0.070 0.000 1.233 93 P CA -0.482 62.611 63.100 -0.013 0.000 0.789 93 P CB 0.372 32.041 31.700 -0.052 0.000 0.951 94 N N -0.559 118.200 118.700 0.098 0.000 2.395 94 N HA 0.114 4.854 4.740 0.000 0.000 0.246 94 N C -0.067 175.639 175.510 0.326 0.000 1.246 94 N CA 0.232 53.433 53.050 0.252 0.000 0.879 94 N CB 0.190 38.892 38.487 0.359 0.000 1.098 94 N HN 0.288 nan 8.380 nan 0.000 0.444 95 S N 1.926 117.825 115.700 0.331 0.000 2.437 95 S HA 0.349 4.820 4.470 0.000 0.000 0.305 95 S C -0.163 174.636 174.600 0.331 0.000 1.109 95 S CA -0.848 57.557 58.200 0.343 0.000 1.099 95 S CB 0.247 63.670 63.200 0.371 0.000 1.004 95 S HN 0.326 nan 8.310 nan 0.000 0.475 96 I N 4.834 125.532 120.570 0.213 0.000 2.533 96 I HA 0.158 4.328 4.170 0.000 0.000 0.284 96 I C 1.216 177.347 176.117 0.024 0.000 1.109 96 I CA -0.157 61.171 61.300 0.048 0.000 1.412 96 I CB 0.965 38.981 38.000 0.026 0.000 1.396 96 I HN 0.854 nan 8.210 nan 0.000 0.543 97 A N 5.470 128.109 122.820 -0.301 0.000 2.035 97 A HA 0.700 5.020 4.320 0.000 0.000 0.208 97 A C 0.833 178.243 177.584 -0.290 0.000 1.206 97 A CA 0.742 52.461 52.037 -0.530 0.000 0.773 97 A CB 0.289 18.480 19.000 -1.347 0.000 0.878 97 A HN 0.763 nan 8.150 nan 0.000 0.469 98 A N -1.129 121.542 122.820 -0.248 0.000 2.612 98 A HA 0.690 5.010 4.320 0.000 0.000 0.293 98 A C -1.281 176.227 177.584 -0.126 0.000 1.075 98 A CA -0.247 51.697 52.037 -0.154 0.000 0.680 98 A CB 0.640 19.546 19.000 -0.157 0.000 1.279 98 A HN 0.692 nan 8.150 nan 0.000 0.411 99 I N 0.590 121.113 120.570 -0.079 0.000 2.828 99 I HA 0.770 4.940 4.170 0.000 0.000 0.302 99 I C -0.389 175.701 176.117 -0.045 0.000 1.101 99 I CA -0.331 60.931 61.300 -0.064 0.000 1.031 99 I CB 2.353 40.337 38.000 -0.027 0.000 1.231 99 I HN 1.011 nan 8.210 nan 0.000 0.427 100 S N 7.099 122.774 115.700 -0.041 0.000 2.569 100 S HA 0.815 5.285 4.470 0.000 0.000 0.280 100 S C -0.811 173.778 174.600 -0.019 0.000 1.111 100 S CA -0.844 57.338 58.200 -0.029 0.000 0.887 100 S CB 1.933 65.113 63.200 -0.033 0.000 1.095 100 S HN 0.748 nan 8.310 nan 0.000 0.476 101 M N 0.862 120.456 119.600 -0.010 0.000 2.433 101 M HA 0.703 5.183 4.480 0.000 0.000 0.290 101 M C -1.713 174.584 176.300 -0.005 0.000 1.173 101 M CA -0.750 54.548 55.300 -0.003 0.000 0.905 101 M CB 2.338 34.944 32.600 0.009 0.000 1.692 101 M HN 0.879 nan 8.290 nan 0.000 0.462 102 K N 1.364 121.761 120.400 -0.005 0.000 2.469 102 K HA 0.728 5.048 4.320 0.000 0.000 0.254 102 K C -1.871 174.727 176.600 -0.004 0.000 0.939 102 K CA -0.734 55.550 56.287 -0.006 0.000 0.812 102 K CB 2.519 35.013 32.500 -0.009 0.000 1.301 102 K HN 0.746 nan 8.250 nan 0.000 0.433 103 N N 0.000 118.698 118.700 -0.004 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667