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 2z3r_1_H DATA FIRST_RESID -4 DATA SEQUENCE AMAISITcPP PMSVEHADIW VKSYSLYSRE RYIcNSGFKR KAGTSSLTEc DATA SEQUENCE VLNKATNVAH WTTPSLKcIR DPALVHQ 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 -4 A HA 0.000 nan 4.320 nan 0.000 0.000 -4 A C 0.000 177.580 177.584 -0.007 0.000 0.000 -4 A CA 0.000 52.035 52.037 -0.004 0.000 0.000 -4 A CB 0.000 18.997 19.000 -0.005 0.000 0.000 -3 M N 2.130 121.726 119.600 -0.007 0.000 2.240 -3 M HA 0.488 4.968 4.480 0.000 0.000 0.317 -3 M C 0.858 177.147 176.300 -0.018 0.000 1.087 -3 M CA 0.695 55.988 55.300 -0.013 0.000 1.176 -3 M CB 0.649 33.242 32.600 -0.012 0.000 1.439 -3 M HN 1.463 nan 8.290 nan 0.000 0.452 -2 A N 4.227 127.032 122.820 -0.026 0.000 2.445 -2 A HA 0.179 4.499 4.320 0.000 0.000 0.242 -2 A C 0.865 178.430 177.584 -0.033 0.000 1.075 -2 A CA -0.180 51.840 52.037 -0.030 0.000 0.777 -2 A CB -0.232 18.745 19.000 -0.037 0.000 1.013 -2 A HN 1.043 nan 8.150 nan 0.000 0.493 -1 I N 0.848 121.402 120.570 -0.027 0.000 2.494 -1 I HA 0.029 4.199 4.170 0.000 0.000 0.250 -1 I C 0.849 176.946 176.117 -0.035 0.000 1.112 -1 I CA 1.316 62.601 61.300 -0.025 0.000 1.438 -1 I CB -0.194 37.797 38.000 -0.015 0.000 1.111 -1 I HN 0.569 nan 8.210 nan 0.000 0.431 0 S N 2.029 117.707 115.700 -0.036 0.000 2.438 0 S HA 0.666 5.136 4.470 0.000 0.000 0.293 0 S C -0.577 173.986 174.600 -0.062 0.000 1.141 0 S CA -0.644 57.530 58.200 -0.043 0.000 1.080 0 S CB 1.280 64.463 63.200 -0.029 0.000 0.978 0 S HN 0.315 nan 8.310 nan 0.000 0.479 1 I N 3.077 123.594 120.570 -0.089 0.000 2.498 1 I HA 0.536 4.706 4.170 0.000 0.000 0.290 1 I C -0.115 175.924 176.117 -0.129 0.000 1.032 1 I CA -0.412 60.817 61.300 -0.118 0.000 1.073 1 I CB 2.624 40.526 38.000 -0.165 0.000 1.251 1 I HN 0.918 nan 8.210 nan 0.000 0.426 2 T N 1.371 115.858 114.554 -0.112 0.000 2.896 2 T HA 0.540 4.890 4.350 0.000 0.000 0.297 2 T C -0.647 173.983 174.700 -0.116 0.000 1.108 2 T CA -0.651 61.394 62.100 -0.091 0.000 1.004 2 T CB 1.497 70.356 68.868 -0.015 0.000 1.159 2 T HN 0.505 nan 8.240 nan 0.000 0.499 3 c N 3.189 121.716 118.600 -0.121 0.000 2.362 3 c HA 0.780 5.350 4.570 0.000 0.000 0.363 3 c C -1.602 172.575 174.090 0.146 0.000 1.220 3 c CA -0.989 55.227 56.329 -0.188 0.000 2.379 3 c CB 0.827 42.779 42.510 -0.929 0.000 2.351 3 c HN 0.841 nan 8.230 nan 0.000 0.582 4 P HA 0.332 nan 4.420 nan 0.000 0.282 4 P C -2.861 174.708 177.300 0.449 0.000 1.287 4 P CA -1.245 61.981 63.100 0.211 0.000 0.792 4 P CB -0.604 31.194 31.700 0.163 0.000 1.163 5 P HA 0.155 nan 4.420 nan 0.000 0.265 5 P C -2.053 175.398 177.300 0.252 0.000 1.193 5 P CA -0.624 62.645 63.100 0.282 0.000 0.765 5 P CB -1.230 30.534 31.700 0.108 0.000 0.823 6 P HA 0.148 nan 4.420 nan 0.000 0.274 6 P C -0.017 177.290 177.300 0.012 0.000 1.231 6 P CA -0.326 62.705 63.100 -0.115 0.000 0.790 6 P CB 0.418 31.681 31.700 -0.727 0.000 0.951 7 M N 0.311 119.972 119.600 0.102 0.000 2.240 7 M HA 0.232 4.712 4.480 0.000 0.000 0.317 7 M C 0.378 176.741 176.300 0.104 0.000 1.087 7 M CA -0.025 55.326 55.300 0.085 0.000 1.176 7 M CB -0.215 32.433 32.600 0.079 0.000 1.439 7 M HN 0.330 nan 8.290 nan 0.000 0.452 8 S N 1.518 117.238 115.700 0.034 0.000 2.565 8 S HA 0.557 5.027 4.470 0.000 0.000 0.274 8 S C -0.370 174.191 174.600 -0.065 0.000 1.309 8 S CA -0.918 57.292 58.200 0.017 0.000 1.043 8 S CB 1.153 64.329 63.200 -0.040 0.000 0.939 8 S HN 0.609 nan 8.310 nan 0.000 0.504 9 V N 2.850 122.696 119.914 -0.112 0.000 2.513 9 V HA 0.370 4.490 4.120 0.000 0.000 0.299 9 V C 0.462 176.435 176.094 -0.201 0.000 1.035 9 V CA -0.865 61.282 62.300 -0.255 0.000 0.889 9 V CB 1.618 33.129 31.823 -0.520 0.000 0.988 9 V HN 0.981 nan 8.190 nan 0.000 0.440 10 E N 2.808 122.865 120.200 -0.238 0.000 2.480 10 E HA 0.045 4.395 4.350 0.000 0.000 0.258 10 E C 0.269 176.651 176.600 -0.363 0.000 0.984 10 E CA 0.546 56.728 56.400 -0.363 0.000 0.930 10 E CB -0.036 29.435 29.700 -0.382 0.000 0.936 10 E HN 0.841 nan 8.360 nan 0.000 0.466 11 H N -1.028 117.860 119.070 -0.303 0.000 2.958 11 H HA -0.233 4.323 4.556 0.000 0.000 0.274 11 H C -0.431 174.704 175.328 -0.322 0.000 1.184 11 H CA 0.289 56.030 56.048 -0.512 0.000 1.143 11 H CB -0.997 28.129 29.762 -1.061 0.000 1.297 11 H HN 0.474 nan 8.280 nan 0.000 0.356 12 A N -0.253 122.519 122.820 -0.080 0.000 2.485 12 A HA 0.689 5.009 4.320 0.000 0.000 0.292 12 A C -0.789 176.798 177.584 0.005 0.000 1.147 12 A CA -0.486 51.558 52.037 0.012 0.000 0.750 12 A CB 2.350 21.386 19.000 0.061 0.000 1.331 12 A HN 0.174 nan 8.150 nan 0.000 0.419 13 D N -0.681 119.716 120.400 -0.005 0.000 2.610 13 D HA 0.681 5.321 4.640 0.000 0.000 0.271 13 D C -1.630 174.445 176.300 -0.375 0.000 1.174 13 D CA -0.084 53.765 54.000 -0.252 0.000 0.949 13 D CB 2.221 42.718 40.800 -0.505 0.000 1.430 13 D HN 0.559 nan 8.370 nan 0.000 0.467 14 I N 0.140 120.271 120.570 -0.731 0.000 2.722 14 I HA 0.358 4.528 4.170 0.000 0.000 0.292 14 I C -1.549 174.180 176.117 -0.647 0.000 1.267 14 I CA -0.650 60.268 61.300 -0.637 0.000 1.036 14 I CB 1.624 39.021 38.000 -1.005 0.000 1.281 14 I HN 0.304 nan 8.210 nan 0.000 0.423 15 W N 7.866 129.018 121.300 -0.247 0.000 2.338 15 W HA 0.393 5.053 4.660 0.000 0.000 0.315 15 W C -0.802 175.582 176.519 -0.224 0.000 1.005 15 W CA -0.746 56.493 57.345 -0.176 0.000 1.380 15 W CB 1.724 31.120 29.460 -0.107 0.000 1.235 15 W HN 0.131 nan 8.180 nan 0.000 0.409 16 V N 4.853 124.687 119.914 -0.134 0.000 2.479 16 V HA -0.065 4.055 4.120 0.000 0.000 0.281 16 V C 1.136 177.139 176.094 -0.151 0.000 1.031 16 V CA 0.666 62.782 62.300 -0.306 0.000 1.038 16 V CB 1.016 32.410 31.823 -0.714 0.000 0.981 16 V HN 0.514 nan 8.190 nan 0.000 0.478 17 K N 2.672 123.017 120.400 -0.091 0.000 2.076 17 K HA 0.042 4.362 4.320 0.000 0.000 0.204 17 K C 0.811 177.405 176.600 -0.010 0.000 1.051 17 K CA 0.879 57.154 56.287 -0.019 0.000 0.949 17 K CB 0.148 32.648 32.500 -0.001 0.000 0.726 17 K HN 0.586 nan 8.250 nan 0.000 0.443 18 S N -0.791 114.882 115.700 -0.046 0.000 2.575 18 S HA 0.282 4.752 4.470 0.000 0.000 0.278 18 S C -0.624 173.977 174.600 0.003 0.000 1.139 18 S CA -0.812 57.402 58.200 0.023 0.000 0.954 18 S CB 0.584 63.817 63.200 0.056 0.000 1.054 18 S HN 0.200 nan 8.310 nan 0.000 0.483 19 Y N 2.354 122.751 120.300 0.162 0.000 2.461 19 Y HA 0.331 4.881 4.550 0.000 0.000 0.277 19 Y C 1.430 177.294 175.900 -0.060 0.000 1.182 19 Y CA -0.100 58.085 58.100 0.142 0.000 1.276 19 Y CB 0.456 38.993 38.460 0.128 0.000 1.087 19 Y HN 0.469 nan 8.280 nan 0.000 0.519 20 S N 0.705 116.435 115.700 0.051 0.000 2.592 20 S HA 0.162 4.632 4.470 0.000 0.000 0.271 20 S C -0.275 174.221 174.600 -0.175 0.000 1.326 20 S CA -0.700 57.471 58.200 -0.047 0.000 1.024 20 S CB 0.469 63.663 63.200 -0.010 0.000 0.921 20 S HN 0.189 nan 8.310 nan 0.000 0.527 21 L N 4.072 125.132 121.223 -0.271 0.000 2.615 21 L HA -0.039 4.301 4.340 0.000 0.000 0.284 21 L C -0.133 176.496 176.870 -0.401 0.000 1.237 21 L CA 1.277 55.812 54.840 -0.508 0.000 0.905 21 L CB -0.915 40.740 42.059 -0.673 0.000 1.149 21 L HN 0.795 nan 8.230 nan 0.000 0.499 22 Y N 0.897 121.114 120.300 -0.138 0.000 4.929 22 Y HA -0.268 4.282 4.550 0.000 0.000 0.253 22 Y C 1.273 177.151 175.900 -0.036 0.000 0.946 22 Y CA 0.762 58.815 58.100 -0.080 0.000 1.905 22 Y CB -2.401 36.029 38.460 -0.050 0.000 1.400 22 Y HN 0.748 nan 8.280 nan 0.000 0.531 23 S N 1.501 117.239 115.700 0.064 0.000 2.558 23 S HA 0.310 4.780 4.470 0.000 0.000 0.291 23 S C 0.495 175.209 174.600 0.190 0.000 1.306 23 S CA -0.168 58.095 58.200 0.105 0.000 1.056 23 S CB 0.496 63.751 63.200 0.091 0.000 0.836 23 S HN 0.331 nan 8.310 nan 0.000 0.504 24 R N 2.459 123.059 120.500 0.166 0.000 2.514 24 R HA 0.571 4.911 4.340 0.000 0.000 0.301 24 R C -0.630 175.746 176.300 0.126 0.000 0.962 24 R CA -0.801 55.398 56.100 0.166 0.000 0.882 24 R CB 1.340 31.702 30.300 0.103 0.000 1.143 24 R HN 0.662 nan 8.270 nan 0.000 0.452 25 E N 1.987 122.246 120.200 0.097 0.000 2.446 25 E HA 0.479 4.829 4.350 0.000 0.000 0.276 25 E C -0.881 175.683 176.600 -0.060 0.000 0.969 25 E CA -0.892 55.478 56.400 -0.050 0.000 0.800 25 E CB 2.589 32.123 29.700 -0.276 0.000 1.341 25 E HN 0.388 nan 8.360 nan 0.000 0.460 26 R N 0.738 121.175 120.500 -0.104 0.000 2.604 26 R HA 0.402 4.743 4.340 0.000 0.000 0.281 26 R C -0.898 175.367 176.300 -0.058 0.000 1.020 26 R CA -0.695 55.402 56.100 -0.006 0.000 0.899 26 R CB 1.595 31.922 30.300 0.045 0.000 1.205 26 R HN 0.441 nan 8.270 nan 0.000 0.450 27 Y N 1.937 122.221 120.300 -0.026 0.000 2.300 27 Y HA 0.401 4.951 4.550 0.000 0.000 0.328 27 Y C 0.772 176.702 175.900 0.049 0.000 1.270 27 Y CA -0.206 57.882 58.100 -0.020 0.000 1.352 27 Y CB 1.022 39.449 38.460 -0.055 0.000 1.286 27 Y HN 0.253 nan 8.280 nan 0.000 0.536 28 I N 1.894 122.610 120.570 0.243 0.000 2.478 28 I HA 0.209 4.379 4.170 0.000 0.000 0.287 28 I C -0.895 175.340 176.117 0.196 0.000 1.042 28 I CA -0.737 60.699 61.300 0.226 0.000 1.067 28 I CB 1.361 39.550 38.000 0.316 0.000 1.233 28 I HN 0.558 nan 8.210 nan 0.000 0.431 29 c N 4.938 123.633 118.600 0.158 0.000 2.642 29 c HA 0.039 4.610 4.570 0.000 0.000 0.420 29 c C 1.112 175.301 174.090 0.165 0.000 1.349 29 c CA -0.324 56.089 56.329 0.140 0.000 1.821 29 c CB -1.212 41.394 42.510 0.160 0.000 2.637 29 c HN 0.742 nan 8.230 nan 0.000 0.605 30 N N 1.060 119.839 118.700 0.131 0.000 2.307 30 N HA 0.039 4.779 4.740 0.000 0.000 0.230 30 N C 0.111 175.784 175.510 0.271 0.000 1.297 30 N CA -0.097 53.058 53.050 0.176 0.000 0.884 30 N CB 0.320 38.870 38.487 0.105 0.000 1.115 30 N HN 0.722 nan 8.380 nan 0.000 0.436 31 S N -0.185 115.645 115.700 0.217 0.000 2.546 31 S HA 0.219 4.689 4.470 0.000 0.000 0.290 31 S C 1.232 175.949 174.600 0.196 0.000 1.290 31 S CA 0.824 59.126 58.200 0.169 0.000 1.069 31 S CB -0.445 62.826 63.200 0.119 0.000 0.846 31 S HN 0.796 nan 8.310 nan 0.000 0.495 32 G N 3.550 112.397 108.800 0.078 0.000 2.213 32 G HA2 -0.220 3.740 3.960 0.000 0.000 0.236 32 G HA3 -0.220 3.740 3.960 0.000 0.000 0.236 32 G C -0.011 174.689 174.900 -0.333 0.000 0.991 32 G CA 0.111 45.136 45.100 -0.124 0.000 0.629 32 G HN 0.622 nan 8.290 nan 0.000 0.517 33 F N 0.321 120.256 119.950 -0.025 0.000 2.575 33 F HA 0.829 5.356 4.527 0.000 0.000 0.330 33 F C 0.383 176.188 175.800 0.007 0.000 1.056 33 F CA -1.004 56.982 58.000 -0.023 0.000 0.964 33 F CB 1.828 40.809 39.000 -0.032 0.000 1.258 33 F HN -0.262 nan 8.300 nan 0.000 0.484 34 K N 0.946 121.467 120.400 0.202 0.000 2.468 34 K HA 0.284 4.604 4.320 0.000 0.000 0.252 34 K C -0.911 175.757 176.600 0.113 0.000 0.932 34 K CA -0.969 55.389 56.287 0.117 0.000 0.794 34 K CB 2.532 35.065 32.500 0.056 0.000 1.241 34 K HN 0.646 nan 8.250 nan 0.000 0.428 35 R N 2.441 122.994 120.500 0.089 0.000 2.486 35 R HA -0.063 4.277 4.340 0.000 0.000 0.303 35 R C -0.013 176.319 176.300 0.055 0.000 0.958 35 R CA 0.402 56.544 56.100 0.070 0.000 1.077 35 R CB 0.373 30.708 30.300 0.059 0.000 0.921 35 R HN 0.446 nan 8.270 nan 0.000 0.406 36 K N 3.691 124.123 120.400 0.053 0.000 2.447 36 K HA 0.027 4.347 4.320 0.000 0.000 0.281 36 K C -0.431 176.186 176.600 0.028 0.000 1.031 36 K CA 0.149 56.460 56.287 0.040 0.000 1.019 36 K CB 0.531 33.055 32.500 0.040 0.000 0.918 36 K HN 0.712 nan 8.250 nan 0.000 0.476 37 A N 3.459 126.291 122.820 0.020 0.000 2.587 37 A HA 0.260 4.580 4.320 0.000 0.000 0.235 37 A C 1.275 178.869 177.584 0.016 0.000 1.044 37 A CA 0.854 52.900 52.037 0.015 0.000 0.754 37 A CB -0.587 18.418 19.000 0.008 0.000 0.968 37 A HN 1.189 nan 8.150 nan 0.000 0.509 38 G N 1.370 110.179 108.800 0.015 0.000 2.179 38 G HA2 -0.159 3.801 3.960 0.000 0.000 0.260 38 G HA3 -0.159 3.801 3.960 0.000 0.000 0.260 38 G C 0.553 175.462 174.900 0.016 0.000 0.977 38 G CA 1.359 46.467 45.100 0.015 0.000 0.641 38 G HN 2.337 nan 8.290 nan 0.000 0.533 39 T N -2.122 112.443 114.554 0.018 0.000 2.940 39 T HA 0.735 5.085 4.350 0.000 0.000 0.288 39 T C -0.126 174.587 174.700 0.023 0.000 1.033 39 T CA 0.367 62.477 62.100 0.017 0.000 1.033 39 T CB 2.242 71.118 68.868 0.012 0.000 1.079 39 T HN 1.189 nan 8.240 nan 0.000 0.496 40 S N 0.426 116.140 115.700 0.023 0.000 2.473 40 S HA 0.439 4.909 4.470 0.000 0.000 0.307 40 S C 1.074 175.700 174.600 0.043 0.000 1.094 40 S CA -0.293 57.929 58.200 0.036 0.000 1.070 40 S CB 1.157 64.380 63.200 0.038 0.000 1.019 40 S HN 0.960 nan 8.310 nan 0.000 0.480 41 S N 4.240 119.981 115.700 0.068 0.000 2.603 41 S HA 0.120 4.590 4.470 0.000 0.000 0.220 41 S C 0.535 175.234 174.600 0.165 0.000 0.967 41 S CA -0.289 57.978 58.200 0.113 0.000 0.920 41 S CB -0.563 62.713 63.200 0.127 0.000 0.773 41 S HN 0.685 nan 8.310 nan 0.000 0.529 42 L N 2.664 123.959 121.223 0.121 0.000 2.453 42 L HA 0.491 4.831 4.340 0.000 0.000 0.272 42 L C -0.017 176.959 176.870 0.178 0.000 1.182 42 L CA 0.778 55.696 54.840 0.131 0.000 0.858 42 L CB 0.979 43.096 42.059 0.097 0.000 1.120 42 L HN 0.148 nan 8.230 nan 0.000 0.474 43 T N 4.341 119.016 114.554 0.202 0.000 2.863 43 T HA 0.598 4.948 4.350 0.000 0.000 0.285 43 T C -0.880 174.036 174.700 0.360 0.000 1.009 43 T CA -0.536 61.734 62.100 0.283 0.000 0.989 43 T CB 0.748 69.803 68.868 0.311 0.000 1.004 43 T HN 0.804 nan 8.240 nan 0.000 0.455 44 E N 1.527 121.964 120.200 0.394 0.000 2.288 44 E HA 0.407 4.757 4.350 0.000 0.000 0.268 44 E C -1.073 175.634 176.600 0.179 0.000 0.885 44 E CA -0.866 55.729 56.400 0.325 0.000 0.767 44 E CB 1.962 31.770 29.700 0.180 0.000 1.220 44 E HN 0.609 nan 8.360 nan 0.000 0.427 45 c N 3.529 122.024 118.600 -0.175 0.000 2.442 45 c HA 0.448 5.018 4.570 0.000 0.000 0.362 45 c C 0.192 174.056 174.090 -0.376 0.000 1.242 45 c CA -0.227 55.704 56.329 -0.664 0.000 1.741 45 c CB -1.809 40.106 42.510 -0.991 0.000 2.378 45 c HN 0.489 nan 8.230 nan 0.000 0.549 46 V N 5.565 125.221 119.914 -0.431 0.000 3.158 46 V HA 0.647 4.767 4.120 0.000 0.000 0.315 46 V C -0.715 175.153 176.094 -0.375 0.000 1.148 46 V CA -1.053 61.084 62.300 -0.273 0.000 1.042 46 V CB 1.766 33.506 31.823 -0.138 0.000 1.101 46 V HN 0.737 nan 8.190 nan 0.000 0.448 47 L N 2.264 123.380 121.223 -0.178 0.000 2.307 47 L HA 0.512 4.852 4.340 0.000 0.000 0.284 47 L C -0.284 176.602 176.870 0.027 0.000 1.023 47 L CA -0.425 54.352 54.840 -0.105 0.000 0.810 47 L CB 1.612 43.625 42.059 -0.078 0.000 1.231 47 L HN 0.943 nan 8.230 nan 0.000 0.423 48 N N 3.979 122.751 118.700 0.119 0.000 2.402 48 N HA 0.056 4.796 4.740 0.000 0.000 0.252 48 N C 0.411 175.958 175.510 0.062 0.000 1.118 48 N CA 0.166 53.298 53.050 0.137 0.000 0.945 48 N CB 0.980 39.553 38.487 0.144 0.000 1.147 48 N HN 0.573 nan 8.380 nan 0.000 0.495 49 K N 2.384 122.815 120.400 0.051 0.000 2.365 49 K HA 0.083 4.403 4.320 0.000 0.000 0.197 49 K C 1.597 178.210 176.600 0.023 0.000 1.042 49 K CA 0.600 56.905 56.287 0.031 0.000 0.987 49 K CB 0.266 32.785 32.500 0.032 0.000 0.779 49 K HN 0.529 nan 8.250 nan 0.000 0.484 50 A N 0.925 123.760 122.820 0.025 0.000 1.930 50 A HA -0.099 4.221 4.320 0.000 0.000 0.217 50 A C 1.904 179.495 177.584 0.011 0.000 1.175 50 A CA 1.711 53.758 52.037 0.016 0.000 0.627 50 A CB -0.383 18.626 19.000 0.015 0.000 0.815 50 A HN 0.202 nan 8.150 nan 0.000 0.443 51 T N -1.665 112.898 114.554 0.014 0.000 2.990 51 T HA 0.143 4.493 4.350 0.000 0.000 0.250 51 T C 0.812 175.516 174.700 0.007 0.000 1.041 51 T CA 0.256 62.361 62.100 0.008 0.000 1.010 51 T CB -0.004 68.867 68.868 0.006 0.000 1.003 51 T HN 0.576 nan 8.240 nan 0.000 0.499 52 N N 0.747 119.453 118.700 0.010 0.000 2.828 52 N HA -0.146 4.594 4.740 0.000 0.000 0.248 52 N C -0.531 174.977 175.510 -0.003 0.000 1.044 52 N CA 0.246 53.296 53.050 0.000 0.000 0.851 52 N CB -1.040 37.443 38.487 -0.007 0.000 1.136 52 N HN 0.239 nan 8.380 nan 0.000 0.572 53 V N 1.465 121.390 119.914 0.017 0.000 2.432 53 V HA 0.530 4.650 4.120 0.000 0.000 0.271 53 V C 0.976 177.097 176.094 0.045 0.000 1.046 53 V CA -0.159 62.156 62.300 0.025 0.000 0.945 53 V CB 1.250 33.096 31.823 0.037 0.000 0.992 53 V HN 0.300 nan 8.190 nan 0.000 0.471 54 A N 6.081 128.881 122.820 -0.033 0.000 2.401 54 A HA 0.616 4.936 4.320 0.000 0.000 0.259 54 A C 0.151 177.694 177.584 -0.067 0.000 1.103 54 A CA -0.183 51.779 52.037 -0.125 0.000 0.789 54 A CB 0.043 18.903 19.000 -0.234 0.000 1.035 54 A HN 1.121 nan 8.150 nan 0.000 0.491 55 H N -0.794 118.168 119.070 -0.180 0.000 2.990 55 H HA 0.458 5.014 4.556 0.000 0.000 0.343 55 H C -1.717 173.492 175.328 -0.199 0.000 1.270 55 H CA -1.149 54.816 56.048 -0.137 0.000 1.118 55 H CB 0.494 30.253 29.762 -0.004 0.000 1.861 55 H HN 0.640 nan 8.280 nan 0.000 0.544 56 W N 1.913 123.290 121.300 0.128 0.000 2.316 56 W HA 0.332 4.992 4.660 0.000 0.000 0.321 56 W C 0.670 177.299 176.519 0.184 0.000 1.203 56 W CA -0.216 57.179 57.345 0.083 0.000 1.214 56 W CB 1.249 30.784 29.460 0.126 0.000 1.169 56 W HN 0.651 nan 8.180 nan 0.000 0.561 57 T N -0.693 114.070 114.554 0.347 0.000 2.900 57 T HA 0.181 4.531 4.350 0.000 0.000 0.307 57 T C 0.221 175.084 174.700 0.271 0.000 1.065 57 T CA -0.681 61.593 62.100 0.291 0.000 1.105 57 T CB 0.637 69.622 68.868 0.196 0.000 0.979 57 T HN 0.321 nan 8.240 nan 0.000 0.544 58 T N 5.144 119.809 114.554 0.185 0.000 2.761 58 T HA 0.372 4.722 4.350 0.000 0.000 0.296 58 T C -1.833 172.898 174.700 0.051 0.000 0.934 58 T CA -0.753 61.404 62.100 0.094 0.000 1.091 58 T CB 0.397 69.297 68.868 0.054 0.000 0.896 58 T HN 0.620 nan 8.240 nan 0.000 0.515 59 P HA 0.187 nan 4.420 nan 0.000 0.274 59 P C 0.596 177.868 177.300 -0.047 0.000 1.231 59 P CA -0.497 62.592 63.100 -0.017 0.000 0.790 59 P CB 0.911 32.560 31.700 -0.085 0.000 0.951 60 S N 1.370 117.060 115.700 -0.016 0.000 2.603 60 S HA -0.007 4.463 4.470 0.000 0.000 0.220 60 S C 0.926 175.505 174.600 -0.035 0.000 0.967 60 S CA -0.397 57.791 58.200 -0.020 0.000 0.920 60 S CB -0.786 62.414 63.200 0.001 0.000 0.773 60 S HN 0.380 nan 8.310 nan 0.000 0.529 61 L N 2.578 123.768 121.223 -0.056 0.000 2.615 61 L HA 0.263 4.603 4.340 0.000 0.000 0.284 61 L C -0.068 176.767 176.870 -0.058 0.000 1.237 61 L CA 0.831 55.638 54.840 -0.054 0.000 0.905 61 L CB 0.105 42.109 42.059 -0.091 0.000 1.149 61 L HN 0.220 nan 8.230 nan 0.000 0.499 62 K N 4.433 124.824 120.400 -0.015 0.000 2.463 62 K HA 0.424 4.744 4.320 0.000 0.000 0.255 62 K C -1.412 175.214 176.600 0.043 0.000 0.942 62 K CA -0.259 56.030 56.287 0.003 0.000 0.814 62 K CB 1.073 33.583 32.500 0.017 0.000 1.122 62 K HN 0.665 nan 8.250 nan 0.000 0.425 63 c N 6.772 125.407 118.600 0.059 0.000 2.303 63 c HA 0.495 5.065 4.570 0.000 0.000 0.341 63 c C 0.467 174.705 174.090 0.248 0.000 1.244 63 c CA -1.052 55.357 56.329 0.132 0.000 1.765 63 c CB -1.643 40.916 42.510 0.081 0.000 2.379 63 c HN 0.817 nan 8.230 nan 0.000 0.530 64 I N 1.205 121.920 120.570 0.240 0.000 2.577 64 I HA 0.589 4.759 4.170 0.000 0.000 0.305 64 I C 0.315 176.568 176.117 0.227 0.000 0.986 64 I CA -0.684 60.758 61.300 0.237 0.000 1.189 64 I CB 0.596 38.666 38.000 0.115 0.000 1.355 64 I HN 0.369 nan 8.210 nan 0.000 0.476 65 R N 2.772 123.304 120.500 0.054 0.000 2.537 65 R HA -0.027 4.313 4.340 0.000 0.000 0.281 65 R C -0.371 175.828 176.300 -0.168 0.000 0.988 65 R CA 0.092 56.004 56.100 -0.312 0.000 1.077 65 R CB -0.252 29.904 30.300 -0.240 0.000 0.932 65 R HN 0.696 nan 8.270 nan 0.000 0.409 66 D N 4.753 125.017 120.400 -0.226 0.000 2.487 66 D HA -0.026 4.614 4.640 0.000 0.000 0.243 66 D C -1.234 175.022 176.300 -0.072 0.000 1.154 66 D CA -1.440 52.496 54.000 -0.107 0.000 0.876 66 D CB 1.003 41.740 40.800 -0.105 0.000 1.161 66 D HN 0.239 nan 8.370 nan 0.000 0.478 67 P HA -0.092 nan 4.420 nan 0.000 0.217 67 P C 0.985 178.224 177.300 -0.102 0.000 1.151 67 P CA 0.902 63.925 63.100 -0.129 0.000 0.828 67 P CB 0.061 31.601 31.700 -0.266 0.000 0.788 68 A N -0.284 122.489 122.820 -0.078 0.000 2.076 68 A HA -0.102 4.218 4.320 0.000 0.000 0.220 68 A C 2.275 179.850 177.584 -0.014 0.000 1.160 68 A CA 1.277 53.289 52.037 -0.042 0.000 0.653 68 A CB -1.252 17.725 19.000 -0.039 0.000 0.801 68 A HN 0.181 nan 8.150 nan 0.000 0.455 69 L N -2.058 119.153 121.223 -0.021 0.000 2.500 69 L HA 0.086 4.426 4.340 0.000 0.000 0.219 69 L C 1.926 178.791 176.870 -0.010 0.000 1.057 69 L CA 0.299 55.122 54.840 -0.028 0.000 0.854 69 L CB 0.139 42.157 42.059 -0.069 0.000 1.078 69 L HN 0.164 nan 8.230 nan 0.000 0.480 70 V N -1.089 118.839 119.914 0.023 0.000 3.541 70 V HA 0.019 4.139 4.120 0.000 0.000 0.267 70 V C 0.711 176.856 176.094 0.086 0.000 1.213 70 V CA 0.445 62.769 62.300 0.040 0.000 1.149 70 V CB -0.531 31.307 31.823 0.026 0.000 0.822 70 V HN 0.309 nan 8.190 nan 0.000 0.462 71 H N 0.970 120.016 119.070 -0.041 0.000 2.499 71 H HA 0.619 5.175 4.556 0.000 0.000 0.340 71 H C -0.475 174.838 175.328 -0.025 0.000 1.148 71 H CA -0.471 55.559 56.048 -0.029 0.000 1.215 71 H CB 1.787 31.535 29.762 -0.024 0.000 1.529 71 H HN 0.343 nan 8.280 nan 0.000 0.510 72 Q N 0.000 119.832 119.800 0.053 0.000 0.000 72 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 72 Q CA 0.000 55.818 55.803 0.025 0.000 0.000 72 Q CB 0.000 28.737 28.738 -0.001 0.000 0.000 72 Q HN 0.000 nan 8.270 nan 0.000 0.000