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 1s6v_1_D DATA FIRST_RESID -5 DATA SEQUENCE AEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGRHSGQAE DATA SEQUENCE GYSYTDANIK KNVLWDENNM SEYLTNPKKY IPGTKMCFGG LKKEKDRNDL DATA SEQUENCE ITYLKKATE 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 -5 A HA 0.000 nan 4.320 nan 0.000 0.244 -5 A C 0.000 177.644 177.584 0.101 0.000 1.274 -5 A CA 0.000 52.089 52.037 0.086 0.000 0.836 -5 A CB 0.000 19.047 19.000 0.079 0.000 0.831 -4 E N 0.369 120.628 120.200 0.098 0.000 2.593 -4 E HA 0.451 4.801 4.350 -0.000 0.000 0.232 -4 E C -0.807 175.866 176.600 0.122 0.000 1.026 -4 E CA -0.850 55.612 56.400 0.103 0.000 0.772 -4 E CB 0.382 30.117 29.700 0.058 0.000 1.310 -4 E HN 0.317 nan 8.360 nan 0.000 0.413 -3 F N 3.287 123.245 119.950 0.014 0.000 2.642 -3 F HA 0.022 4.549 4.527 -0.000 0.000 0.371 -3 F C -0.271 175.525 175.800 -0.007 0.000 1.120 -3 F CA 0.770 58.772 58.000 0.003 0.000 1.331 -3 F CB 0.486 39.480 39.000 -0.010 0.000 1.044 -3 F HN 0.210 nan 8.300 nan 0.000 0.594 -2 K N 5.512 125.315 120.400 -0.995 0.000 2.565 -2 K HA 0.631 4.950 4.320 -0.000 0.000 0.249 -2 K C -0.493 175.379 176.600 -1.214 0.000 0.958 -2 K CA -0.744 55.040 56.287 -0.839 0.000 0.806 -2 K CB 1.406 33.688 32.500 -0.363 0.000 1.194 -2 K HN 0.897 nan 8.250 nan 0.000 0.434 2 S N 0.249 115.974 115.700 0.042 0.000 2.422 2 S HA 0.561 5.031 4.470 -0.000 0.000 0.298 2 S C 1.389 176.041 174.600 0.085 0.000 1.118 2 S CA 0.720 58.950 58.200 0.050 0.000 1.083 2 S CB 0.967 64.187 63.200 0.032 0.000 0.971 2 S HN 1.652 nan 8.310 nan 0.000 0.478 3 A N 5.813 128.693 122.820 0.101 0.000 1.969 3 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 3 A C 2.156 179.832 177.584 0.152 0.000 1.169 3 A CA 1.300 53.435 52.037 0.165 0.000 0.635 3 A CB -0.471 18.616 19.000 0.145 0.000 0.810 3 A HN 0.839 nan 8.150 nan 0.000 0.445 4 K N 0.050 120.499 120.400 0.083 0.000 2.026 4 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 4 K C 2.087 178.687 176.600 0.000 0.000 1.048 4 K CA 1.916 58.227 56.287 0.040 0.000 0.929 4 K CB -0.193 32.323 32.500 0.027 0.000 0.713 4 K HN 0.248 nan 8.250 nan 0.000 0.439 5 K N 0.537 120.946 120.400 0.015 0.000 2.097 5 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 5 K C 1.980 178.571 176.600 -0.014 0.000 1.049 5 K CA 1.822 58.111 56.287 0.002 0.000 0.933 5 K CB -0.943 31.567 32.500 0.018 0.000 0.717 5 K HN 0.316 nan 8.250 nan 0.000 0.442 6 G N 0.049 108.860 108.800 0.019 0.000 2.440 6 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 6 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 6 G C 1.656 176.397 174.900 -0.264 0.000 1.154 6 G CA 1.148 46.265 45.100 0.027 0.000 0.767 6 G HN 0.458 nan 8.290 nan 0.000 0.552 7 A N 0.280 122.795 122.820 -0.508 0.000 1.883 7 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 7 A C 2.540 179.886 177.584 -0.397 0.000 1.186 7 A CA 2.533 53.981 52.037 -0.981 0.000 0.624 7 A CB -1.029 17.671 19.000 -0.500 0.000 0.822 7 A HN 0.304 nan 8.150 nan 0.000 0.444 8 T N 0.444 114.885 114.554 -0.187 0.000 2.746 8 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 8 T C 1.817 176.478 174.700 -0.065 0.000 1.039 8 T CA 1.481 63.528 62.100 -0.088 0.000 1.142 8 T CB -0.394 68.445 68.868 -0.048 0.000 0.866 8 T HN 0.358 nan 8.240 nan 0.000 0.444 9 L N -0.241 120.948 121.223 -0.058 0.000 2.017 9 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 9 L C 2.245 179.091 176.870 -0.041 0.000 1.073 9 L CA 1.438 56.265 54.840 -0.022 0.000 0.745 9 L CB -0.532 41.536 42.059 0.014 0.000 0.894 9 L HN 0.205 nan 8.230 nan 0.000 0.432 10 F N 1.225 121.058 119.950 -0.195 0.000 2.102 10 F HA -0.299 4.227 4.527 -0.000 0.000 0.298 10 F C 2.715 178.443 175.800 -0.121 0.000 1.105 10 F CA 2.129 60.030 58.000 -0.165 0.000 1.239 10 F CB -0.176 38.691 39.000 -0.222 0.000 0.991 10 F HN -0.032 nan 8.300 nan 0.000 0.474 11 K N -0.223 120.209 120.400 0.055 0.000 2.063 11 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 11 K C 1.800 178.361 176.600 -0.066 0.000 1.048 11 K CA 2.167 58.469 56.287 0.026 0.000 0.928 11 K CB -0.724 31.794 32.500 0.031 0.000 0.713 11 K HN 0.452 nan 8.250 nan 0.000 0.442 12 T N -2.218 112.294 114.554 -0.069 0.000 3.054 12 T HA 0.167 4.516 4.350 -0.000 0.000 0.259 12 T C 1.686 176.346 174.700 -0.067 0.000 1.092 12 T CA -0.151 61.917 62.100 -0.053 0.000 1.121 12 T CB 0.198 69.053 68.868 -0.023 0.000 0.912 12 T HN 0.141 nan 8.240 nan 0.000 0.489 13 R N -0.256 120.170 120.500 -0.123 0.000 2.344 13 R HA 0.424 4.764 4.340 -0.000 0.000 0.209 13 R C 1.601 177.703 176.300 -0.331 0.000 0.886 13 R CA 0.337 56.370 56.100 -0.111 0.000 1.040 13 R CB -0.558 29.741 30.300 -0.002 0.000 1.114 13 R HN 0.484 nan 8.270 nan 0.000 0.547 14 C N -0.428 118.543 119.300 -0.548 0.000 3.095 14 C HA 0.243 4.702 4.460 -0.000 0.000 0.472 14 C C 2.180 176.773 174.990 -0.662 0.000 1.348 14 C CA -0.507 58.072 59.018 -0.731 0.000 2.206 14 C CB -0.609 26.402 27.740 -1.215 0.000 3.088 14 C HN 0.221 nan 8.230 nan 0.000 0.599 15 L N 2.796 123.602 121.223 -0.696 0.000 2.127 15 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 15 L C 2.807 179.616 176.870 -0.102 0.000 1.089 15 L CA 2.111 56.805 54.840 -0.245 0.000 0.757 15 L CB -0.674 41.369 42.059 -0.026 0.000 0.899 15 L HN 0.466 nan 8.230 nan 0.000 0.434 16 Q N -1.713 118.011 119.800 -0.126 0.000 2.234 16 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 16 Q C 1.785 177.732 176.000 -0.088 0.000 0.980 16 Q CA 2.031 57.789 55.803 -0.075 0.000 0.869 16 Q CB -1.043 27.658 28.738 -0.063 0.000 0.912 16 Q HN 0.608 nan 8.270 nan 0.000 0.436 17 C N -0.289 118.921 119.300 -0.150 0.000 3.559 17 C HA 0.369 4.829 4.460 -0.000 0.000 0.314 17 C C 0.358 175.115 174.990 -0.389 0.000 1.419 17 C CA -0.521 58.342 59.018 -0.259 0.000 1.775 17 C CB -0.182 27.344 27.740 -0.355 0.000 2.430 17 C HN 0.432 nan 8.230 nan 0.000 0.686 18 H N 0.520 119.555 119.070 -0.058 0.000 2.851 18 H HA 0.453 5.009 4.556 -0.000 0.000 0.372 18 H C -0.497 174.953 175.328 0.202 0.000 1.158 18 H CA 0.222 56.297 56.048 0.044 0.000 1.159 18 H CB 2.096 31.889 29.762 0.052 0.000 1.757 18 H HN 0.225 nan 8.280 nan 0.000 0.546 19 T N -1.529 113.220 114.554 0.325 0.000 2.932 19 T HA 0.430 4.779 4.350 -0.000 0.000 0.289 19 T C 1.047 175.871 174.700 0.207 0.000 1.039 19 T CA -0.558 61.698 62.100 0.260 0.000 1.024 19 T CB 1.572 70.529 68.868 0.148 0.000 1.090 19 T HN 0.376 nan 8.240 nan 0.000 0.496 20 V N -2.468 117.500 119.914 0.091 0.000 3.612 20 V HA 0.283 4.403 4.120 -0.000 0.000 0.268 20 V C 0.808 176.915 176.094 0.021 0.000 1.365 20 V CA -0.195 62.097 62.300 -0.013 0.000 1.044 20 V CB -0.510 31.168 31.823 -0.242 0.000 0.820 20 V HN 0.985 nan 8.190 nan 0.000 0.444 21 E N 2.476 122.683 120.200 0.011 0.000 2.413 21 E HA 0.033 4.383 4.350 -0.000 0.000 0.263 21 E C -0.112 176.441 176.600 -0.077 0.000 1.015 21 E CA -0.455 55.932 56.400 -0.021 0.000 0.916 21 E CB 1.075 30.757 29.700 -0.030 0.000 0.947 21 E HN 0.548 nan 8.360 nan 0.000 0.440 22 K N 1.179 121.420 120.400 -0.264 0.000 2.484 22 K HA 0.057 4.377 4.320 -0.000 0.000 0.280 22 K C 0.841 177.270 176.600 -0.286 0.000 1.013 22 K CA 1.114 57.004 56.287 -0.662 0.000 1.029 22 K CB -0.251 31.753 32.500 -0.827 0.000 0.902 22 K HN 0.815 nan 8.250 nan 0.000 0.481 23 G N 2.606 111.285 108.800 -0.201 0.000 2.184 23 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.264 23 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.264 23 G C 0.436 175.284 174.900 -0.087 0.000 0.975 23 G CA 0.073 45.104 45.100 -0.115 0.000 0.642 23 G HN 0.977 nan 8.290 nan 0.000 0.536 24 G N 0.730 109.492 108.800 -0.064 0.000 2.554 24 G HA2 0.505 4.465 3.960 -0.000 0.000 0.238 24 G HA3 0.505 4.465 3.960 -0.000 0.000 0.238 24 G C -1.307 173.558 174.900 -0.058 0.000 1.259 24 G CA 0.034 45.115 45.100 -0.031 0.000 0.843 24 G HN 0.382 nan 8.290 nan 0.000 0.582 25 P HA 0.148 nan 4.420 nan 0.000 0.278 25 P C -0.553 176.754 177.300 0.011 0.000 1.238 25 P CA -0.349 62.713 63.100 -0.064 0.000 0.794 25 P CB 0.985 32.678 31.700 -0.012 0.000 0.955 26 H N 1.697 120.809 119.070 0.070 0.000 2.615 26 H HA 0.313 4.868 4.556 -0.000 0.000 0.363 26 H C 0.899 176.267 175.328 0.067 0.000 1.148 26 H CA 0.255 56.355 56.048 0.087 0.000 1.401 26 H CB 0.954 30.829 29.762 0.189 0.000 1.461 26 H HN 0.420 nan 8.280 nan 0.000 0.588 27 K N 0.513 121.019 120.400 0.176 0.000 2.015 27 K HA 0.222 4.541 4.320 -0.000 0.000 0.300 27 K C 1.577 178.223 176.600 0.075 0.000 0.949 27 K CA -0.665 55.672 56.287 0.084 0.000 0.836 27 K CB 0.221 32.734 32.500 0.023 0.000 3.402 27 K HN 0.084 nan 8.250 nan 0.000 1.179 28 V N 1.427 121.335 119.914 -0.009 0.000 2.332 28 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 28 V C 1.170 177.268 176.094 0.006 0.000 1.055 28 V CA 2.048 64.342 62.300 -0.010 0.000 1.038 28 V CB -0.470 31.313 31.823 -0.067 0.000 0.651 28 V HN 0.707 nan 8.190 nan 0.000 0.450 29 G N -1.235 107.417 108.800 -0.248 0.000 2.537 29 G HA2 0.596 4.556 3.960 -0.000 0.000 0.323 29 G HA3 0.596 4.556 3.960 -0.000 0.000 0.323 29 G C -3.075 171.454 174.900 -0.618 0.000 1.207 29 G CA -1.496 43.277 45.100 -0.546 0.000 0.976 29 G HN 0.125 nan 8.290 nan 0.000 0.487 30 P HA 0.020 nan 4.420 nan 0.000 0.268 30 P C -0.110 177.208 177.300 0.030 0.000 1.208 30 P CA -0.494 62.150 63.100 -0.761 0.000 0.777 30 P CB 0.557 31.786 31.700 -0.785 0.000 0.875 31 N N 2.171 121.055 118.700 0.307 0.000 2.518 31 N HA 0.039 4.779 4.740 -0.000 0.000 0.266 31 N C 0.280 175.891 175.510 0.170 0.000 1.196 31 N CA 0.035 53.249 53.050 0.273 0.000 0.947 31 N CB 0.373 39.007 38.487 0.245 0.000 1.098 31 N HN 0.323 nan 8.380 nan 0.000 0.450 32 L N 1.803 123.091 121.223 0.109 0.000 2.607 32 L HA 0.068 4.408 4.340 -0.000 0.000 0.228 32 L C 0.627 177.476 176.870 -0.035 0.000 1.123 32 L CA -0.362 54.468 54.840 -0.018 0.000 0.890 32 L CB -0.751 41.245 42.059 -0.106 0.000 1.103 32 L HN 0.639 nan 8.230 nan 0.000 0.468 33 H N 1.000 120.058 119.070 -0.020 0.000 3.094 33 H HA 0.139 4.695 4.556 -0.000 0.000 0.320 33 H C 1.316 176.637 175.328 -0.012 0.000 1.000 33 H CA 0.664 56.696 56.048 -0.027 0.000 1.413 33 H CB 0.569 30.326 29.762 -0.007 0.000 1.405 33 H HN 0.280 nan 8.280 nan 0.000 0.586 34 G N 4.228 112.551 108.800 -0.794 0.000 2.187 34 G HA2 -0.375 3.584 3.960 -0.000 0.000 0.261 34 G HA3 -0.375 3.584 3.960 -0.000 0.000 0.261 34 G C 1.168 175.942 174.900 -0.211 0.000 1.000 34 G CA 0.651 45.450 45.100 -0.503 0.000 0.718 34 G HN 0.740 nan 8.290 nan 0.000 0.519 35 I N -0.271 120.160 120.570 -0.232 0.000 2.208 35 I HA 0.122 4.291 4.170 -0.000 0.000 0.245 35 I C 1.350 177.321 176.117 -0.243 0.000 1.097 35 I CA 0.648 61.786 61.300 -0.269 0.000 1.363 35 I CB -0.201 37.488 38.000 -0.517 0.000 1.051 35 I HN 0.214 nan 8.210 nan 0.000 0.413 36 F N 1.257 121.156 119.950 -0.085 0.000 2.504 36 F HA 0.404 4.931 4.527 -0.000 0.000 0.369 36 F C 1.563 177.348 175.800 -0.026 0.000 1.082 36 F CA 0.727 58.702 58.000 -0.041 0.000 1.216 36 F CB 0.451 39.387 39.000 -0.106 0.000 1.108 36 F HN 0.246 nan 8.300 nan 0.000 0.554 37 G N 2.572 111.476 108.800 0.173 0.000 2.194 37 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.236 37 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.236 37 G C 0.227 175.148 174.900 0.036 0.000 0.987 37 G CA -0.654 44.491 45.100 0.075 0.000 0.635 37 G HN 0.553 nan 8.290 nan 0.000 0.520 38 R N 0.274 120.806 120.500 0.053 0.000 2.668 38 R HA 0.539 4.879 4.340 -0.000 0.000 0.279 38 R C 0.054 176.364 176.300 0.017 0.000 0.976 38 R CA -0.877 55.264 56.100 0.068 0.000 0.978 38 R CB 0.938 31.285 30.300 0.079 0.000 1.133 38 R HN 0.391 nan 8.270 nan 0.000 0.484 39 H N 0.264 119.295 119.070 -0.066 0.000 2.597 39 H HA 0.051 4.607 4.556 -0.000 0.000 0.370 39 H C 0.343 175.540 175.328 -0.218 0.000 1.281 39 H CA 0.182 56.115 56.048 -0.192 0.000 1.422 39 H CB 1.141 30.798 29.762 -0.175 0.000 1.524 39 H HN 0.597 nan 8.280 nan 0.000 0.607 40 S N -0.329 115.184 115.700 -0.312 0.000 2.572 40 S HA 0.237 4.706 4.470 -0.000 0.000 0.279 40 S C 1.029 175.467 174.600 -0.270 0.000 1.341 40 S CA -0.187 57.871 58.200 -0.237 0.000 1.043 40 S CB 0.810 63.759 63.200 -0.418 0.000 0.887 40 S HN 0.989 nan 8.310 nan 0.000 0.516 41 G N 1.629 110.141 108.800 -0.479 0.000 2.314 41 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.292 41 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.292 41 G C 0.233 174.558 174.900 -0.959 0.000 1.059 41 G CA 0.125 44.285 45.100 -1.565 0.000 0.982 41 G HN 0.665 nan 8.290 nan 0.000 0.505 42 Q N -1.476 118.102 119.800 -0.371 0.000 2.127 42 Q HA 0.433 4.773 4.340 -0.000 0.000 0.222 42 Q C 1.204 177.307 176.000 0.172 0.000 0.794 42 Q CA 0.459 56.235 55.803 -0.044 0.000 1.010 42 Q CB 0.790 29.523 28.738 -0.009 0.000 1.170 42 Q HN 1.172 nan 8.270 nan 0.000 0.479 43 A N 2.065 125.100 122.820 0.359 0.000 2.545 43 A HA -0.018 4.302 4.320 -0.000 0.000 0.253 43 A C 0.427 178.234 177.584 0.373 0.000 1.074 43 A CA 0.095 52.352 52.037 0.367 0.000 0.760 43 A CB -0.213 18.983 19.000 0.328 0.000 1.005 43 A HN 0.255 nan 8.150 nan 0.000 0.506 44 E N 2.461 122.853 120.200 0.320 0.000 2.606 44 E HA 0.208 4.558 4.350 -0.000 0.000 0.248 44 E C 1.207 178.057 176.600 0.417 0.000 1.005 44 E CA 0.917 57.489 56.400 0.288 0.000 0.946 44 E CB -0.266 29.557 29.700 0.205 0.000 0.928 44 E HN 1.561 nan 8.360 nan 0.000 0.494 45 G N 3.690 112.674 108.800 0.306 0.000 2.148 45 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.254 45 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.254 45 G C -0.479 174.571 174.900 0.250 0.000 0.981 45 G CA 0.485 45.757 45.100 0.287 0.000 0.670 45 G HN 0.640 nan 8.290 nan 0.000 0.528 46 Y N 1.481 121.751 120.300 -0.051 0.000 2.387 46 Y HA 0.618 5.167 4.550 -0.000 0.000 0.336 46 Y C 0.280 176.062 175.900 -0.196 0.000 1.067 46 Y CA -0.605 57.266 58.100 -0.383 0.000 1.114 46 Y CB 1.808 39.718 38.460 -0.917 0.000 1.208 46 Y HN 0.103 nan 8.280 nan 0.000 0.458 47 S N 6.216 121.342 115.700 -0.956 0.000 2.409 47 S HA 0.286 4.756 4.470 -0.000 0.000 0.308 47 S C -1.109 173.191 174.600 -0.501 0.000 1.080 47 S CA -0.406 57.487 58.200 -0.513 0.000 1.081 47 S CB -0.590 62.372 63.200 -0.396 0.000 1.009 47 S HN 0.516 nan 8.310 nan 0.000 0.502 48 Y N 1.600 121.881 120.300 -0.032 0.000 2.334 48 Y HA 0.379 4.929 4.550 0.000 0.000 0.325 48 Y C 1.683 177.620 175.900 0.062 0.000 1.308 48 Y CA -0.867 57.318 58.100 0.142 0.000 1.389 48 Y CB 0.384 38.958 38.460 0.190 0.000 1.328 48 Y HN 0.492 nan 8.280 nan 0.000 0.532 49 T N -2.631 112.099 114.554 0.292 0.000 2.849 49 T HA 0.114 4.464 4.350 -0.000 0.000 0.284 49 T C 0.347 175.132 174.700 0.141 0.000 1.004 49 T CA -0.684 61.516 62.100 0.165 0.000 1.021 49 T CB 0.791 69.751 68.868 0.153 0.000 1.013 49 T HN 0.495 nan 8.240 nan 0.000 0.527 50 D N 0.760 121.209 120.400 0.081 0.000 2.144 50 D HA 0.015 4.655 4.640 -0.000 0.000 0.200 50 D C 2.344 178.664 176.300 0.033 0.000 0.978 50 D CA 1.431 55.459 54.000 0.045 0.000 0.833 50 D CB -0.777 40.038 40.800 0.025 0.000 0.961 50 D HN 0.718 nan 8.370 nan 0.000 0.470 51 A N 1.159 124.010 122.820 0.051 0.000 1.865 51 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 51 A C 2.053 179.656 177.584 0.033 0.000 1.191 51 A CA 2.185 54.245 52.037 0.039 0.000 0.623 51 A CB -1.070 17.969 19.000 0.065 0.000 0.826 51 A HN 0.333 nan 8.150 nan 0.000 0.444 52 N N -0.385 118.368 118.700 0.089 0.000 2.120 52 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 52 N C 1.546 177.029 175.510 -0.045 0.000 1.024 52 N CA 1.762 54.862 53.050 0.083 0.000 0.852 52 N CB -0.315 38.318 38.487 0.243 0.000 1.003 52 N HN 0.535 nan 8.380 nan 0.000 0.424 53 I N 0.354 120.889 120.570 -0.059 0.000 2.233 53 I HA -0.186 3.984 4.170 -0.000 0.000 0.243 53 I C 1.950 177.998 176.117 -0.115 0.000 1.093 53 I CA 0.957 62.173 61.300 -0.140 0.000 1.380 53 I CB -0.173 37.766 38.000 -0.101 0.000 1.067 53 I HN 0.168 nan 8.210 nan 0.000 0.413 54 K N 0.621 120.976 120.400 -0.076 0.000 2.362 54 K HA -0.182 4.138 4.320 -0.000 0.000 0.200 54 K C 1.965 178.499 176.600 -0.110 0.000 1.046 54 K CA 0.649 56.888 56.287 -0.080 0.000 0.952 54 K CB -0.102 32.367 32.500 -0.052 0.000 0.753 54 K HN 0.038 nan 8.250 nan 0.000 0.466 55 K N 1.719 122.037 120.400 -0.137 0.000 2.103 55 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 55 K C 0.579 177.046 176.600 -0.222 0.000 1.048 55 K CA 0.949 57.113 56.287 -0.206 0.000 0.930 55 K CB -0.228 32.118 32.500 -0.258 0.000 0.716 55 K HN 0.054 nan 8.250 nan 0.000 0.444 56 N N -0.237 118.342 118.700 -0.201 0.000 2.740 56 N HA -0.151 4.589 4.740 -0.000 0.000 0.248 56 N C -1.199 174.219 175.510 -0.154 0.000 1.062 56 N CA 0.981 53.951 53.050 -0.133 0.000 0.704 56 N CB -1.392 37.042 38.487 -0.088 0.000 0.968 56 N HN 0.187 nan 8.380 nan 0.000 0.547 57 V N -1.947 117.732 119.914 -0.391 0.000 2.630 57 V HA 0.584 4.703 4.120 -0.000 0.000 0.305 57 V C 0.945 176.611 176.094 -0.714 0.000 1.046 57 V CA -1.076 60.923 62.300 -0.502 0.000 0.934 57 V CB 2.420 33.898 31.823 -0.575 0.000 1.003 57 V HN 0.150 nan 8.190 nan 0.000 0.451 58 L N 4.288 125.137 121.223 -0.624 0.000 2.295 58 L HA 0.379 4.719 4.340 -0.000 0.000 0.288 58 L C -0.412 176.290 176.870 -0.280 0.000 1.079 58 L CA -0.341 54.116 54.840 -0.638 0.000 0.830 58 L CB 0.322 42.072 42.059 -0.514 0.000 1.200 58 L HN 0.818 nan 8.230 nan 0.000 0.438 59 W N 5.058 126.252 121.300 -0.176 0.000 2.322 59 W HA 0.068 4.728 4.660 0.000 0.000 0.328 59 W C 0.301 176.854 176.519 0.056 0.000 1.395 59 W CA -0.541 56.743 57.345 -0.102 0.000 1.267 59 W CB 0.445 29.759 29.460 -0.242 0.000 1.259 59 W HN 0.546 nan 8.180 nan 0.000 0.560 60 D N -0.180 120.481 120.400 0.435 0.000 2.592 60 D HA 0.166 4.805 4.640 -0.000 0.000 0.263 60 D C 0.434 176.916 176.300 0.303 0.000 1.132 60 D CA -0.767 53.436 54.000 0.337 0.000 0.996 60 D CB 0.696 41.577 40.800 0.134 0.000 1.442 60 D HN 0.446 nan 8.370 nan 0.000 0.486 61 E N -0.310 119.865 120.200 -0.041 0.000 2.130 61 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 61 E C 1.129 177.725 176.600 -0.007 0.000 0.998 61 E CA 1.286 57.514 56.400 -0.286 0.000 0.806 61 E CB -0.209 29.047 29.700 -0.741 0.000 0.738 61 E HN 0.371 nan 8.360 nan 0.000 0.459 62 N N 0.807 119.563 118.700 0.092 0.000 2.173 62 N HA -0.067 4.673 4.740 -0.000 0.000 0.184 62 N C 1.508 177.103 175.510 0.142 0.000 1.025 62 N CA 0.839 53.970 53.050 0.136 0.000 0.852 62 N CB -0.432 38.128 38.487 0.122 0.000 0.998 62 N HN 0.281 nan 8.380 nan 0.000 0.427 63 N N 1.089 119.899 118.700 0.184 0.000 2.036 63 N HA -0.202 4.538 4.740 -0.000 0.000 0.195 63 N C 1.803 177.456 175.510 0.238 0.000 1.037 63 N CA 1.230 54.419 53.050 0.232 0.000 0.855 63 N CB -0.199 38.503 38.487 0.358 0.000 1.033 63 N HN 0.072 nan 8.380 nan 0.000 0.423 64 M N 1.220 120.993 119.600 0.288 0.000 2.106 64 M HA -0.133 4.347 4.480 -0.000 0.000 0.259 64 M C 2.250 178.595 176.300 0.075 0.000 1.068 64 M CA 1.409 56.769 55.300 0.100 0.000 1.100 64 M CB -0.542 32.115 32.600 0.095 0.000 1.351 64 M HN -0.018 nan 8.290 nan 0.000 0.404 65 S N -0.644 115.113 115.700 0.096 0.000 2.368 65 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 65 S C 1.976 176.596 174.600 0.033 0.000 1.029 65 S CA 1.642 59.894 58.200 0.086 0.000 0.988 65 S CB -0.404 62.878 63.200 0.137 0.000 0.838 65 S HN 0.677 nan 8.310 nan 0.000 0.462 66 E N -0.947 119.249 120.200 -0.007 0.000 2.077 66 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 66 E C 1.895 178.390 176.600 -0.174 0.000 0.989 66 E CA 1.363 57.712 56.400 -0.085 0.000 0.800 66 E CB -0.312 29.308 29.700 -0.134 0.000 0.746 66 E HN 0.728 nan 8.360 nan 0.000 0.452 67 Y N 1.153 121.186 120.300 -0.445 0.000 2.114 67 Y HA -0.147 4.403 4.550 -0.000 0.000 0.284 67 Y C 1.856 177.730 175.900 -0.042 0.000 1.143 67 Y CA 1.512 59.428 58.100 -0.307 0.000 1.135 67 Y CB -0.374 38.007 38.460 -0.131 0.000 0.980 67 Y HN 0.006 nan 8.280 nan 0.000 0.499 68 L N -0.385 120.752 121.223 -0.144 0.000 2.456 68 L HA -0.169 4.170 4.340 -0.000 0.000 0.224 68 L C 2.010 178.859 176.870 -0.035 0.000 1.148 68 L CA 1.305 56.055 54.840 -0.150 0.000 0.825 68 L CB -0.719 41.315 42.059 -0.042 0.000 0.937 68 L HN 0.257 nan 8.230 nan 0.000 0.450 69 T N -0.877 113.658 114.554 -0.032 0.000 2.857 69 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 69 T C 0.953 175.641 174.700 -0.021 0.000 1.048 69 T CA 0.972 63.070 62.100 -0.003 0.000 1.139 69 T CB -0.048 68.828 68.868 0.014 0.000 0.874 69 T HN 0.161 nan 8.240 nan 0.000 0.455 70 N N -0.099 118.581 118.700 -0.032 0.000 3.153 70 N HA 0.164 4.904 4.740 -0.000 0.000 0.208 70 N C -2.809 172.705 175.510 0.007 0.000 1.462 70 N CA -1.091 51.949 53.050 -0.017 0.000 0.754 70 N CB 1.330 39.833 38.487 0.027 0.000 1.558 70 N HN -0.136 nan 8.380 nan 0.000 0.605 71 P HA -0.163 nan 4.420 nan 0.000 0.217 71 P C 0.963 178.400 177.300 0.228 0.000 1.162 71 P CA 1.680 64.691 63.100 -0.148 0.000 0.901 71 P CB 0.443 32.002 31.700 -0.235 0.000 0.793 72 K N -0.614 119.876 120.400 0.150 0.000 2.283 72 K HA -0.128 4.192 4.320 -0.000 0.000 0.202 72 K C 2.126 178.824 176.600 0.164 0.000 1.048 72 K CA 0.919 57.304 56.287 0.163 0.000 0.948 72 K CB -0.166 32.395 32.500 0.101 0.000 0.742 72 K HN 0.095 nan 8.250 nan 0.000 0.458 73 K N -0.201 120.299 120.400 0.167 0.000 2.167 73 K HA -0.126 4.194 4.320 -0.000 0.000 0.203 73 K C 1.813 178.555 176.600 0.237 0.000 1.052 73 K CA 0.866 57.249 56.287 0.161 0.000 0.956 73 K CB 0.034 32.616 32.500 0.136 0.000 0.735 73 K HN 0.064 nan 8.250 nan 0.000 0.451 74 Y N 0.701 121.109 120.300 0.180 0.000 2.243 74 Y HA 0.116 4.666 4.550 -0.000 0.000 0.293 74 Y C 0.548 176.566 175.900 0.197 0.000 1.124 74 Y CA 0.960 59.194 58.100 0.223 0.000 1.159 74 Y CB 0.519 39.215 38.460 0.393 0.000 1.008 74 Y HN -0.114 nan 8.280 nan 0.000 0.527 75 I N 2.146 122.910 120.570 0.322 0.000 2.778 75 I HA 0.266 4.436 4.170 -0.000 0.000 0.285 75 I C -2.556 173.657 176.117 0.161 0.000 1.236 75 I CA -2.074 59.327 61.300 0.168 0.000 1.089 75 I CB 0.846 38.997 38.000 0.252 0.000 1.601 75 I HN -0.072 nan 8.210 nan 0.000 0.573 76 P HA -0.011 nan 4.420 nan 0.000 0.263 76 P C 1.085 178.436 177.300 0.086 0.000 1.175 76 P CA 1.050 64.203 63.100 0.088 0.000 0.761 76 P CB 0.572 32.304 31.700 0.053 0.000 0.794 77 G N 1.144 109.998 108.800 0.090 0.000 2.179 77 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 77 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 77 G C 0.542 175.509 174.900 0.112 0.000 0.977 77 G CA 0.299 45.450 45.100 0.084 0.000 0.641 77 G HN 0.807 nan 8.290 nan 0.000 0.533 78 T N -0.157 114.489 114.554 0.154 0.000 2.903 78 T HA 0.344 4.694 4.350 -0.000 0.000 0.314 78 T C 1.637 176.438 174.700 0.169 0.000 1.078 78 T CA 1.042 63.260 62.100 0.196 0.000 1.114 78 T CB 0.500 69.544 68.868 0.294 0.000 0.987 78 T HN 0.313 nan 8.240 nan 0.000 0.548 79 K N 2.490 122.992 120.400 0.170 0.000 2.418 79 K HA 0.133 4.453 4.320 -0.000 0.000 0.195 79 K C 1.021 177.703 176.600 0.138 0.000 1.035 79 K CA 0.080 56.447 56.287 0.132 0.000 1.003 79 K CB 0.002 32.574 32.500 0.119 0.000 0.793 79 K HN 0.621 nan 8.250 nan 0.000 0.494 80 M N 1.663 121.373 119.600 0.184 0.000 2.356 80 M HA -0.046 4.433 4.480 -0.000 0.000 0.348 80 M C -0.533 175.864 176.300 0.162 0.000 1.595 80 M CA 0.235 55.644 55.300 0.182 0.000 1.095 80 M CB 0.474 33.231 32.600 0.261 0.000 1.963 80 M HN 0.064 nan 8.290 nan 0.000 0.459 81 C N 8.377 127.757 119.300 0.134 0.000 2.192 81 C HA 0.576 5.035 4.460 -0.000 0.000 0.337 81 C C -1.169 173.941 174.990 0.200 0.000 1.103 81 C CA -0.365 58.725 59.018 0.120 0.000 1.581 81 C CB -1.643 26.143 27.740 0.077 0.000 2.070 81 C HN 0.809 nan 8.230 nan 0.000 0.485 82 F N 4.017 123.959 119.950 -0.014 0.000 2.670 82 F HA 0.496 5.023 4.527 -0.000 0.000 0.332 82 F C 0.663 176.430 175.800 -0.055 0.000 1.179 82 F CA 0.043 58.019 58.000 -0.041 0.000 1.076 82 F CB 0.837 39.802 39.000 -0.059 0.000 1.322 82 F HN 0.499 nan 8.300 nan 0.000 0.515 83 G N 2.642 111.014 108.800 -0.715 0.000 2.432 83 G HA2 0.348 4.308 3.960 -0.000 0.000 0.219 83 G HA3 0.348 4.308 3.960 -0.000 0.000 0.219 83 G C 0.689 175.292 174.900 -0.494 0.000 1.135 83 G CA 0.734 45.529 45.100 -0.510 0.000 0.767 83 G HN 1.785 nan 8.290 nan 0.000 0.550 84 G N -1.605 106.660 108.800 -0.892 0.000 2.515 84 G HA2 0.035 3.995 3.960 -0.000 0.000 0.686 84 G HA3 0.035 3.995 3.960 -0.000 0.000 0.686 84 G C -0.834 173.976 174.900 -0.149 0.000 1.274 84 G CA -0.720 44.239 45.100 -0.236 0.000 0.874 84 G HN 0.557 nan 8.290 nan 0.000 0.631 85 L N 1.591 122.871 121.223 0.094 0.000 2.264 85 L HA 0.358 4.698 4.340 -0.000 0.000 0.287 85 L C 1.359 178.245 176.870 0.026 0.000 1.039 85 L CA -1.066 53.820 54.840 0.077 0.000 0.829 85 L CB 1.354 43.498 42.059 0.142 0.000 1.211 85 L HN 0.505 nan 8.230 nan 0.000 0.427 86 K N 1.523 121.918 120.400 -0.008 0.000 2.365 86 K HA 0.032 4.352 4.320 -0.000 0.000 0.199 86 K C 0.347 176.952 176.600 0.009 0.000 1.045 86 K CA 0.619 56.902 56.287 -0.006 0.000 0.962 86 K CB -0.004 32.482 32.500 -0.023 0.000 0.759 86 K HN 0.420 nan 8.250 nan 0.000 0.469 87 K N 1.459 121.868 120.400 0.017 0.000 2.248 87 K HA 0.026 4.346 4.320 -0.000 0.000 0.281 87 K C 0.919 177.537 176.600 0.031 0.000 1.054 87 K CA -0.104 56.195 56.287 0.019 0.000 0.903 87 K CB 1.350 33.860 32.500 0.017 0.000 1.077 87 K HN -0.041 nan 8.250 nan 0.000 0.474 88 E N 3.991 124.207 120.200 0.027 0.000 2.070 88 E HA -0.303 4.047 4.350 -0.000 0.000 0.197 88 E C 1.677 178.298 176.600 0.036 0.000 1.004 88 E CA 1.831 58.251 56.400 0.033 0.000 0.805 88 E CB 0.163 29.875 29.700 0.021 0.000 0.744 88 E HN 0.518 nan 8.360 nan 0.000 0.451 89 K N 0.074 120.486 120.400 0.021 0.000 2.074 89 K HA -0.244 4.076 4.320 -0.000 0.000 0.209 89 K C 1.485 178.108 176.600 0.039 0.000 1.048 89 K CA 1.965 58.263 56.287 0.018 0.000 0.926 89 K CB -0.206 32.299 32.500 0.009 0.000 0.713 89 K HN 0.184 nan 8.250 nan 0.000 0.444 90 D N 0.461 120.887 120.400 0.044 0.000 2.097 90 D HA -0.126 4.513 4.640 -0.000 0.000 0.195 90 D C 2.154 178.505 176.300 0.085 0.000 0.989 90 D CA 1.053 55.088 54.000 0.059 0.000 0.827 90 D CB -0.136 40.698 40.800 0.056 0.000 0.966 90 D HN 0.279 nan 8.370 nan 0.000 0.456 91 R N 0.476 121.030 120.500 0.090 0.000 2.083 91 R HA -0.093 4.247 4.340 -0.000 0.000 0.237 91 R C 1.983 178.388 176.300 0.175 0.000 1.137 91 R CA 0.987 57.158 56.100 0.118 0.000 0.951 91 R CB -0.238 30.126 30.300 0.107 0.000 0.851 91 R HN 0.175 nan 8.270 nan 0.000 0.434 92 N N 0.764 119.563 118.700 0.165 0.000 2.120 92 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 92 N C 1.272 176.922 175.510 0.234 0.000 1.024 92 N CA 1.339 54.521 53.050 0.220 0.000 0.852 92 N CB -0.388 38.105 38.487 0.010 0.000 1.003 92 N HN 0.189 nan 8.380 nan 0.000 0.424 93 D N 0.645 121.129 120.400 0.141 0.000 2.117 93 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 93 D C 2.076 178.486 176.300 0.184 0.000 0.987 93 D CA 0.368 54.449 54.000 0.136 0.000 0.829 93 D CB -0.387 40.464 40.800 0.084 0.000 0.961 93 D HN 0.118 nan 8.370 nan 0.000 0.460 94 L N 0.925 122.251 121.223 0.173 0.000 2.012 94 L HA -0.121 4.218 4.340 -0.000 0.000 0.210 94 L C 2.159 179.175 176.870 0.243 0.000 1.073 94 L CA 1.447 56.407 54.840 0.201 0.000 0.748 94 L CB -0.504 41.645 42.059 0.151 0.000 0.891 94 L HN -0.010 nan 8.230 nan 0.000 0.431 95 I N -1.235 119.459 120.570 0.207 0.000 2.315 95 I HA -0.275 3.894 4.170 -0.000 0.000 0.248 95 I C 2.201 178.340 176.117 0.037 0.000 1.117 95 I CA 1.464 62.835 61.300 0.118 0.000 1.404 95 I CB -0.651 37.354 38.000 0.009 0.000 1.071 95 I HN 0.281 nan 8.210 nan 0.000 0.419 96 T N 0.082 114.764 114.554 0.214 0.000 2.720 96 T HA -0.272 4.078 4.350 -0.000 0.000 0.268 96 T C 1.761 176.520 174.700 0.098 0.000 1.037 96 T CA 1.792 64.010 62.100 0.196 0.000 1.144 96 T CB -0.431 68.586 68.868 0.248 0.000 0.864 96 T HN 0.436 nan 8.240 nan 0.000 0.444 97 Y N 1.051 121.372 120.300 0.035 0.000 2.163 97 Y HA -0.040 4.509 4.550 -0.000 0.000 0.288 97 Y C 2.120 177.993 175.900 -0.045 0.000 1.136 97 Y CA 0.813 58.909 58.100 -0.006 0.000 1.147 97 Y CB -0.457 38.006 38.460 0.005 0.000 0.987 97 Y HN 0.038 nan 8.280 nan 0.000 0.509 98 L N 1.840 123.019 121.223 -0.074 0.000 1.989 98 L HA -0.236 4.104 4.340 -0.000 0.000 0.211 98 L C 2.650 179.472 176.870 -0.079 0.000 1.071 98 L CA 2.584 57.346 54.840 -0.130 0.000 0.749 98 L CB -1.108 41.047 42.059 0.160 0.000 0.890 98 L HN 0.457 nan 8.230 nan 0.000 0.431 99 K N -0.519 119.839 120.400 -0.070 0.000 2.127 99 K HA -0.308 4.011 4.320 -0.000 0.000 0.208 99 K C 2.198 178.689 176.600 -0.183 0.000 1.047 99 K CA 2.224 58.361 56.287 -0.250 0.000 0.927 99 K CB -0.395 31.771 32.500 -0.557 0.000 0.716 99 K HN 0.252 nan 8.250 nan 0.000 0.450 100 K N 0.653 120.918 120.400 -0.225 0.000 2.044 100 K HA 0.033 4.353 4.320 -0.000 0.000 0.204 100 K C 2.073 178.513 176.600 -0.266 0.000 1.049 100 K CA 1.149 57.308 56.287 -0.213 0.000 0.945 100 K CB -0.257 32.132 32.500 -0.186 0.000 0.724 100 K HN 0.260 nan 8.250 nan 0.000 0.440 101 A N 0.015 122.541 122.820 -0.489 0.000 2.119 101 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 101 A C 1.863 179.292 177.584 -0.258 0.000 1.153 101 A CA 1.665 53.410 52.037 -0.487 0.000 0.692 101 A CB -0.679 17.728 19.000 -0.988 0.000 0.799 101 A HN 0.586 nan 8.150 nan 0.000 0.458 102 T N -3.190 111.247 114.554 -0.194 0.000 3.054 102 T HA 0.228 4.578 4.350 -0.000 0.000 0.255 102 T C 0.685 175.339 174.700 -0.077 0.000 1.035 102 T CA 0.323 62.368 62.100 -0.092 0.000 0.941 102 T CB -0.030 68.761 68.868 -0.127 0.000 1.026 102 T HN 0.315 nan 8.240 nan 0.000 0.533 103 E N 0.000 120.168 120.200 -0.053 0.000 2.725 103 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 103 E CA 0.000 56.382 56.400 -0.031 0.000 0.976 103 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440