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 3gv3_1_A DATA FIRST_RESID 5 DATA SEQUENCE LSYRcPcRFF ESHIARANVK HLKILNTPNc ALQIVARLKN NNRQVcIDPK DATA SEQUENCE LKWIQEYLEK ALN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.856 176.870 -0.023 0.000 1.165 5 L CA 0.000 54.870 54.840 0.050 0.000 0.813 5 L CB 0.000 nan 42.059 nan 0.000 0.961 6 S N -2.042 113.578 115.700 -0.135 0.000 2.595 6 S HA 0.093 4.562 4.470 -0.002 0.000 0.235 6 S C 1.182 175.556 174.600 -0.376 0.000 0.974 6 S CA 1.841 59.878 58.200 -0.271 0.000 0.942 6 S CB -0.800 62.212 63.200 -0.312 0.000 0.766 6 S HN 0.943 nan 8.310 nan 0.000 0.536 7 Y N 1.154 121.451 120.300 -0.005 0.000 2.466 7 Y HA 0.190 4.738 4.550 -0.002 0.000 0.272 7 Y C 1.005 176.899 175.900 -0.011 0.000 1.169 7 Y CA -0.449 57.647 58.100 -0.007 0.000 1.285 7 Y CB 0.417 38.873 38.460 -0.007 0.000 1.078 7 Y HN 0.105 nan 8.280 nan 0.000 0.523 8 R N 0.143 120.685 120.500 0.070 0.000 2.438 8 R HA 0.144 4.483 4.340 -0.002 0.000 0.287 8 R C -0.162 176.148 176.300 0.016 0.000 1.077 8 R CA -0.364 55.760 56.100 0.039 0.000 1.034 8 R CB 0.558 30.864 30.300 0.010 0.000 0.993 8 R HN 0.123 nan 8.270 nan 0.000 0.459 9 c N 4.395 123.003 118.600 0.014 0.000 2.597 9 c HA 0.006 4.575 4.570 -0.002 0.000 0.412 9 c C -0.200 173.886 174.090 -0.007 0.000 1.348 9 c CA -1.025 55.307 56.329 0.004 0.000 1.769 9 c CB 0.053 42.563 42.510 -0.000 0.000 2.641 9 c HN 0.658 nan 8.230 nan 0.000 0.612 10 P HA -0.013 nan 4.420 nan 0.000 0.221 10 P C 0.086 177.390 177.300 0.006 0.000 1.150 10 P CA 0.996 64.097 63.100 0.001 0.000 0.800 10 P CB -0.010 31.695 31.700 0.008 0.000 0.787 11 c N 1.878 120.483 118.600 0.009 0.000 2.203 11 c HA 0.361 4.930 4.570 -0.002 0.000 0.325 11 c C 1.934 176.008 174.090 -0.026 0.000 1.156 11 c CA -0.594 55.748 56.329 0.023 0.000 1.597 11 c CB -0.170 42.373 42.510 0.055 0.000 2.148 11 c HN 0.127 nan 8.230 nan 0.000 0.472 12 R N 1.510 121.944 120.500 -0.110 0.000 2.100 12 R HA 0.271 4.610 4.340 -0.002 0.000 0.220 12 R C -0.240 175.740 176.300 -0.534 0.000 1.091 12 R CA 1.100 56.976 56.100 -0.373 0.000 0.986 12 R CB 0.030 30.008 30.300 -0.537 0.000 0.888 12 R HN 0.601 nan 8.270 nan 0.000 0.444 13 F N -1.047 118.910 119.950 0.011 0.000 2.613 13 F HA 0.403 4.929 4.527 -0.002 0.000 0.314 13 F C -0.357 175.458 175.800 0.024 0.000 1.075 13 F CA -1.555 56.398 58.000 -0.078 0.000 0.945 13 F CB 1.463 40.401 39.000 -0.104 0.000 1.310 13 F HN -0.108 nan 8.300 nan 0.000 0.467 14 F N -1.329 118.757 119.950 0.226 0.000 2.629 14 F HA 0.764 5.291 4.527 0.001 0.000 0.316 14 F C -0.836 175.012 175.800 0.082 0.000 1.081 14 F CA -1.092 56.974 58.000 0.109 0.000 0.954 14 F CB 1.243 40.271 39.000 0.046 0.000 1.337 14 F HN 0.215 nan 8.300 nan 0.000 0.474 15 E N 0.576 120.988 120.200 0.353 0.000 2.231 15 E HA 0.338 4.686 4.350 -0.002 0.000 0.277 15 E C -0.540 176.221 176.600 0.269 0.000 0.999 15 E CA -0.357 56.186 56.400 0.238 0.000 0.827 15 E CB 1.881 31.675 29.700 0.157 0.000 1.101 15 E HN 0.773 nan 8.360 nan 0.000 0.393 16 S N 0.994 116.814 115.700 0.201 0.000 2.603 16 S HA 0.071 4.540 4.470 -0.002 0.000 0.232 16 S C 0.288 174.655 174.600 -0.389 0.000 1.016 16 S CA -0.134 58.035 58.200 -0.051 0.000 0.976 16 S CB 0.075 63.235 63.200 -0.068 0.000 0.921 16 S HN 0.397 nan 8.310 nan 0.000 0.516 17 H N 0.372 119.501 119.070 0.099 0.000 2.567 17 H HA 0.371 4.927 4.556 -0.001 0.000 0.267 17 H C -0.170 175.234 175.328 0.127 0.000 1.148 17 H CA -0.544 55.563 56.048 0.099 0.000 1.031 17 H CB 0.266 30.069 29.762 0.068 0.000 1.691 17 H HN 0.203 nan 8.280 nan 0.000 0.588 18 I N 1.825 122.517 120.570 0.203 0.000 2.588 18 I HA 0.171 4.340 4.170 -0.002 0.000 0.283 18 I C 0.973 177.283 176.117 0.322 0.000 1.119 18 I CA -0.221 61.216 61.300 0.229 0.000 1.419 18 I CB 0.238 38.371 38.000 0.222 0.000 1.394 18 I HN 0.211 nan 8.210 nan 0.000 0.562 19 A N 6.501 129.400 122.820 0.132 0.000 2.331 19 A HA 0.297 4.616 4.320 -0.002 0.000 0.283 19 A C 1.445 178.828 177.584 -0.335 0.000 1.142 19 A CA -0.530 51.473 52.037 -0.055 0.000 0.812 19 A CB 0.354 19.308 19.000 -0.077 0.000 1.074 19 A HN 0.849 nan 8.150 nan 0.000 0.497 20 R N 2.189 122.068 120.500 -1.035 0.000 2.103 20 R HA -0.209 4.130 4.340 -0.002 0.000 0.242 20 R C 1.868 177.785 176.300 -0.638 0.000 1.142 20 R CA 2.162 57.389 56.100 -1.457 0.000 0.960 20 R CB -0.346 28.895 30.300 -1.764 0.000 0.858 20 R HN 0.828 nan 8.270 nan 0.000 0.439 21 A N 0.222 122.800 122.820 -0.403 0.000 2.125 21 A HA -0.150 4.169 4.320 -0.002 0.000 0.219 21 A C 1.625 179.117 177.584 -0.153 0.000 1.156 21 A CA 1.609 53.514 52.037 -0.219 0.000 0.671 21 A CB -0.433 18.476 19.000 -0.152 0.000 0.794 21 A HN 0.475 nan 8.150 nan 0.000 0.459 22 N N -0.817 117.790 118.700 -0.155 0.000 2.235 22 N HA 0.137 4.876 4.740 -0.002 0.000 0.209 22 N C -0.784 174.682 175.510 -0.073 0.000 1.122 22 N CA 0.088 53.087 53.050 -0.084 0.000 0.845 22 N CB 0.319 38.779 38.487 -0.045 0.000 1.004 22 N HN 0.051 nan 8.380 nan 0.000 0.499 23 V N 1.442 121.290 119.914 -0.111 0.000 2.398 23 V HA 0.238 4.357 4.120 -0.002 0.000 0.286 23 V C 1.028 177.088 176.094 -0.057 0.000 1.026 23 V CA -0.528 61.726 62.300 -0.078 0.000 0.868 23 V CB 1.736 33.519 31.823 -0.067 0.000 0.982 23 V HN 0.146 nan 8.190 nan 0.000 0.443 24 K N 3.417 123.767 120.400 -0.083 0.000 2.116 24 K HA 0.112 4.430 4.320 -0.002 0.000 0.203 24 K C 0.503 177.157 176.600 0.090 0.000 1.052 24 K CA 0.921 57.191 56.287 -0.028 0.000 0.952 24 K CB 0.095 32.545 32.500 -0.083 0.000 0.729 24 K HN 0.936 nan 8.250 nan 0.000 0.446 25 H N -2.188 116.945 119.070 0.106 0.000 2.987 25 H HA 0.293 4.848 4.556 -0.002 0.000 0.316 25 H C -1.363 174.051 175.328 0.143 0.000 1.380 25 H CA -0.943 55.203 56.048 0.163 0.000 1.160 25 H CB 0.717 30.555 29.762 0.126 0.000 1.865 25 H HN -0.163 nan 8.280 nan 0.000 0.521 26 L N 1.618 123.077 121.223 0.395 0.000 2.309 26 L HA 0.431 4.769 4.340 -0.002 0.000 0.282 26 L C 0.068 177.112 176.870 0.290 0.000 1.036 26 L CA -0.750 54.252 54.840 0.271 0.000 0.806 26 L CB 1.880 44.059 42.059 0.200 0.000 1.220 26 L HN 0.529 nan 8.230 nan 0.000 0.429 27 K N 3.824 124.360 120.400 0.226 0.000 2.235 27 K HA 0.514 4.832 4.320 -0.002 0.000 0.266 27 K C -1.131 175.518 176.600 0.082 0.000 0.980 27 K CA -0.597 55.775 56.287 0.142 0.000 0.849 27 K CB 1.167 33.755 32.500 0.146 0.000 1.098 27 K HN 0.407 nan 8.250 nan 0.000 0.445 28 I N 6.666 127.269 120.570 0.056 0.000 2.359 28 I HA 0.220 4.389 4.170 -0.002 0.000 0.284 28 I C -0.101 176.029 176.117 0.021 0.000 1.018 28 I CA -0.674 60.644 61.300 0.031 0.000 1.173 28 I CB 0.803 38.819 38.000 0.027 0.000 1.326 28 I HN 0.624 nan 8.210 nan 0.000 0.462 29 L N 5.419 126.652 121.223 0.017 0.000 2.397 29 L HA 0.206 4.545 4.340 -0.002 0.000 0.271 29 L C 0.952 177.826 176.870 0.007 0.000 1.148 29 L CA -0.237 54.611 54.840 0.014 0.000 0.825 29 L CB 0.315 42.383 42.059 0.014 0.000 1.117 29 L HN 0.491 nan 8.230 nan 0.000 0.456 30 N N 2.112 120.815 118.700 0.006 0.000 3.124 30 N HA 0.040 4.779 4.740 -0.002 0.000 0.284 30 N C -0.519 174.994 175.510 0.005 0.000 1.209 30 N CA -0.207 52.845 53.050 0.004 0.000 1.149 30 N CB 0.021 38.510 38.487 0.004 0.000 1.434 30 N HN 0.646 nan 8.380 nan 0.000 0.529 31 T N -0.371 114.185 114.554 0.005 0.000 3.327 31 T HA 0.323 4.672 4.350 -0.002 0.000 0.373 31 T C -1.836 172.867 174.700 0.005 0.000 1.589 31 T CA -1.395 60.709 62.100 0.007 0.000 1.497 31 T CB 1.506 70.379 68.868 0.008 0.000 1.032 31 T HN 0.106 nan 8.240 nan 0.000 0.640 32 P HA -0.031 nan 4.420 nan 0.000 0.225 32 P C 0.865 178.167 177.300 0.004 0.000 1.148 32 P CA 0.607 63.708 63.100 0.002 0.000 0.779 32 P CB 0.167 31.868 31.700 0.002 0.000 0.780 33 N N -0.755 117.950 118.700 0.009 0.000 2.512 33 N HA -0.027 4.711 4.740 -0.002 0.000 0.183 33 N C 0.510 176.025 175.510 0.008 0.000 1.073 33 N CA 0.464 53.520 53.050 0.011 0.000 0.911 33 N CB -0.360 38.140 38.487 0.022 0.000 0.964 33 N HN 0.231 nan 8.380 nan 0.000 0.447 34 c N -0.734 117.869 118.600 0.006 0.000 2.529 34 c HA 0.648 5.217 4.570 -0.002 0.000 0.329 34 c C 1.745 175.835 174.090 -0.001 0.000 1.194 34 c CA -1.015 55.316 56.329 0.004 0.000 1.779 34 c CB 1.441 43.954 42.510 0.006 0.000 2.322 34 c HN 0.321 nan 8.230 nan 0.000 0.500 35 A N 1.526 124.347 122.820 0.001 0.000 2.021 35 A HA 0.280 4.599 4.320 -0.002 0.000 0.216 35 A C 0.456 178.033 177.584 -0.012 0.000 1.163 35 A CA 1.026 53.061 52.037 -0.002 0.000 0.676 35 A CB -0.105 18.900 19.000 0.009 0.000 0.818 35 A HN 0.773 nan 8.150 nan 0.000 0.453 36 L N -0.212 121.010 121.223 -0.001 0.000 2.343 36 L HA 0.351 4.690 4.340 -0.002 0.000 0.278 36 L C 0.314 177.179 176.870 -0.009 0.000 0.996 36 L CA -0.192 54.641 54.840 -0.012 0.000 0.831 36 L CB 1.839 43.923 42.059 0.042 0.000 1.232 36 L HN 0.259 nan 8.230 nan 0.000 0.413 37 Q N 3.031 122.814 119.800 -0.028 0.000 2.189 37 Q HA 0.401 4.739 4.340 -0.002 0.000 0.223 37 Q C -0.247 175.745 176.000 -0.014 0.000 0.828 37 Q CA 0.074 55.868 55.803 -0.016 0.000 0.967 37 Q CB 1.402 30.128 28.738 -0.019 0.000 1.139 37 Q HN 0.571 nan 8.270 nan 0.000 0.497 38 I N 1.289 121.839 120.570 -0.032 0.000 2.354 38 I HA 0.352 4.521 4.170 -0.002 0.000 0.292 38 I C -0.568 175.546 176.117 -0.005 0.000 0.989 38 I CA -0.882 60.400 61.300 -0.031 0.000 1.188 38 I CB 1.708 39.654 38.000 -0.091 0.000 1.342 38 I HN -0.242 nan 8.210 nan 0.000 0.457 39 V N 4.870 124.800 119.914 0.028 0.000 2.823 39 V HA 0.781 4.900 4.120 -0.002 0.000 0.312 39 V C -0.093 176.036 176.094 0.059 0.000 1.072 39 V CA -0.573 61.757 62.300 0.049 0.000 0.937 39 V CB 1.974 33.839 31.823 0.069 0.000 1.013 39 V HN 0.844 nan 8.190 nan 0.000 0.430 40 A N 3.332 126.175 122.820 0.038 0.000 2.365 40 A HA 0.902 5.220 4.320 -0.002 0.000 0.318 40 A C -0.629 176.920 177.584 -0.057 0.000 1.091 40 A CA -0.799 51.242 52.037 0.008 0.000 0.763 40 A CB 1.482 20.502 19.000 0.032 0.000 1.248 40 A HN 0.819 nan 8.150 nan 0.000 0.442 41 R N 2.153 122.510 120.500 -0.238 0.000 2.255 41 R HA 0.603 4.942 4.340 -0.002 0.000 0.326 41 R C -1.272 174.909 176.300 -0.199 0.000 0.986 41 R CA -0.215 55.716 56.100 -0.282 0.000 0.847 41 R CB 0.176 30.102 30.300 -0.624 0.000 1.111 41 R HN 0.652 nan 8.270 nan 0.000 0.452 42 L N 5.139 126.306 121.223 -0.093 0.000 2.375 42 L HA 0.323 4.662 4.340 -0.002 0.000 0.271 42 L C 1.248 178.087 176.870 -0.052 0.000 1.107 42 L CA -0.536 54.270 54.840 -0.056 0.000 0.806 42 L CB 1.394 43.441 42.059 -0.020 0.000 1.146 42 L HN 0.738 nan 8.230 nan 0.000 0.447 43 K N 1.475 121.849 120.400 -0.044 0.000 2.057 43 K HA -0.123 4.195 4.320 -0.002 0.000 0.206 43 K C 1.683 178.271 176.600 -0.020 0.000 1.050 43 K CA 1.438 57.706 56.287 -0.032 0.000 0.935 43 K CB -0.078 32.403 32.500 -0.033 0.000 0.715 43 K HN 0.714 nan 8.250 nan 0.000 0.439 44 N N 1.355 120.044 118.700 -0.018 0.000 2.396 44 N HA -0.149 4.590 4.740 -0.002 0.000 0.180 44 N C 0.616 176.122 175.510 -0.007 0.000 1.028 44 N CA 1.529 54.572 53.050 -0.011 0.000 0.893 44 N CB -0.103 38.379 38.487 -0.010 0.000 0.967 44 N HN 0.268 nan 8.380 nan 0.000 0.440 45 N N -2.121 116.574 118.700 -0.008 0.000 1.997 45 N HA 0.006 4.745 4.740 -0.002 0.000 0.225 45 N C -0.278 175.230 175.510 -0.003 0.000 1.383 45 N CA -0.213 52.835 53.050 -0.003 0.000 0.770 45 N CB -0.736 37.750 38.487 -0.001 0.000 1.178 45 N HN -0.002 nan 8.380 nan 0.000 0.515 46 N N 0.366 119.061 118.700 -0.009 0.000 2.741 46 N HA -0.215 4.524 4.740 -0.002 0.000 0.251 46 N C -1.090 174.417 175.510 -0.005 0.000 1.112 46 N CA 0.668 53.713 53.050 -0.009 0.000 0.750 46 N CB -0.825 37.665 38.487 0.005 0.000 1.119 46 N HN 0.463 nan 8.380 nan 0.000 0.561 47 R N 0.427 120.924 120.500 -0.005 0.000 2.582 47 R HA 0.237 4.576 4.340 -0.002 0.000 0.271 47 R C 0.043 176.343 176.300 0.000 0.000 1.078 47 R CA -0.077 56.026 56.100 0.004 0.000 1.127 47 R CB 0.557 30.862 30.300 0.009 0.000 1.038 47 R HN 0.323 nan 8.270 nan 0.000 0.500 48 Q N 1.516 121.325 119.800 0.016 0.000 2.271 48 Q HA 0.403 4.742 4.340 -0.002 0.000 0.258 48 Q C -0.665 175.357 176.000 0.037 0.000 0.936 48 Q CA -0.689 55.128 55.803 0.023 0.000 0.909 48 Q CB 2.077 30.841 28.738 0.043 0.000 1.253 48 Q HN 0.412 nan 8.270 nan 0.000 0.440 49 V N -1.552 118.387 119.914 0.042 0.000 2.962 49 V HA 0.610 4.728 4.120 -0.002 0.000 0.313 49 V C -0.476 175.664 176.094 0.076 0.000 1.099 49 V CA -1.077 61.262 62.300 0.065 0.000 0.971 49 V CB 1.646 33.509 31.823 0.066 0.000 1.028 49 V HN 0.861 nan 8.190 nan 0.000 0.430 50 c N 3.084 121.748 118.600 0.106 0.000 2.463 50 c HA 0.753 5.322 4.570 -0.002 0.000 0.380 50 c C 0.218 174.392 174.090 0.140 0.000 1.264 50 c CA -0.163 56.233 56.329 0.112 0.000 2.161 50 c CB 0.041 42.643 42.510 0.153 0.000 2.515 50 c HN 0.785 nan 8.230 nan 0.000 0.565 51 I N 1.890 122.490 120.570 0.050 0.000 2.530 51 I HA 0.216 4.385 4.170 -0.002 0.000 0.297 51 I C 0.058 176.051 176.117 -0.207 0.000 1.011 51 I CA -0.024 61.261 61.300 -0.025 0.000 1.107 51 I CB 1.165 39.109 38.000 -0.094 0.000 1.285 51 I HN 0.593 nan 8.210 nan 0.000 0.436 52 D N 8.254 128.470 120.400 -0.306 0.000 2.451 52 D HA 0.003 4.642 4.640 -0.002 0.000 0.254 52 D C -1.489 174.514 176.300 -0.494 0.000 1.204 52 D CA -1.424 52.154 54.000 -0.704 0.000 0.896 52 D CB 1.038 41.599 40.800 -0.399 0.000 1.136 52 D HN 0.231 nan 8.370 nan 0.000 0.499 53 P HA -0.117 nan 4.420 nan 0.000 0.228 53 P C 0.288 177.421 177.300 -0.278 0.000 1.151 53 P CA 0.825 63.732 63.100 -0.321 0.000 0.770 53 P CB 0.202 31.746 31.700 -0.259 0.000 0.786 54 K N -0.613 119.614 120.400 -0.288 0.000 2.444 54 K HA 0.165 4.484 4.320 -0.002 0.000 0.193 54 K C 0.978 177.439 176.600 -0.232 0.000 1.024 54 K CA -0.302 55.857 56.287 -0.214 0.000 1.077 54 K CB -0.081 32.324 32.500 -0.159 0.000 0.833 54 K HN 0.181 nan 8.250 nan 0.000 0.517 55 L N 1.875 122.904 121.223 -0.323 0.000 2.559 55 L HA -0.128 4.211 4.340 -0.002 0.000 0.274 55 L C 1.824 178.466 176.870 -0.382 0.000 1.205 55 L CA 0.247 54.852 54.840 -0.390 0.000 0.907 55 L CB 0.503 42.211 42.059 -0.586 0.000 1.153 55 L HN 0.284 nan 8.230 nan 0.000 0.490 56 K N 6.570 126.845 120.400 -0.208 0.000 2.059 56 K HA -0.199 4.119 4.320 -0.002 0.000 0.212 56 K C 1.405 178.004 176.600 -0.001 0.000 1.050 56 K CA 2.418 58.668 56.287 -0.062 0.000 0.927 56 K CB -1.006 31.526 32.500 0.054 0.000 0.714 56 K HN 0.976 nan 8.250 nan 0.000 0.447 57 W N -0.589 120.695 121.300 -0.027 0.000 3.139 57 W HA 0.162 4.821 4.660 -0.002 0.000 0.260 57 W C 1.018 177.547 176.519 0.017 0.000 1.312 57 W CA -0.113 57.230 57.345 -0.004 0.000 1.606 57 W CB -0.359 29.090 29.460 -0.017 0.000 1.118 57 W HN 0.034 nan 8.180 nan 0.000 0.675 58 I N 2.030 122.362 120.570 -0.396 0.000 2.202 58 I HA -0.284 3.885 4.170 -0.002 0.000 0.242 58 I C 2.799 178.922 176.117 0.011 0.000 1.091 58 I CA 1.510 62.599 61.300 -0.352 0.000 1.368 58 I CB -1.646 36.033 38.000 -0.534 0.000 1.058 58 I HN 0.150 nan 8.210 nan 0.000 0.410 59 Q N 0.865 120.655 119.800 -0.016 0.000 2.045 59 Q HA -0.283 4.056 4.340 -0.002 0.000 0.206 59 Q C 2.295 178.350 176.000 0.093 0.000 0.991 59 Q CA 2.348 58.167 55.803 0.027 0.000 0.851 59 Q CB -0.104 28.634 28.738 0.000 0.000 0.911 59 Q HN 0.556 nan 8.270 nan 0.000 0.418 60 E N -0.913 119.365 120.200 0.131 0.000 2.077 60 E HA -0.244 4.105 4.350 -0.002 0.000 0.193 60 E C 1.851 178.569 176.600 0.196 0.000 0.989 60 E CA 1.203 57.689 56.400 0.143 0.000 0.800 60 E CB -0.293 29.496 29.700 0.148 0.000 0.746 60 E HN 0.517 nan 8.360 nan 0.000 0.452 61 Y N 1.057 121.453 120.300 0.161 0.000 2.181 61 Y HA -0.197 4.351 4.550 -0.003 0.000 0.288 61 Y C 1.896 177.866 175.900 0.116 0.000 1.146 61 Y CA 1.748 59.960 58.100 0.187 0.000 1.164 61 Y CB -0.121 38.564 38.460 0.374 0.000 0.982 61 Y HN 0.028 nan 8.280 nan 0.000 0.515 62 L N -0.169 121.195 121.223 0.234 0.000 2.093 62 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 62 L C 2.336 179.207 176.870 0.002 0.000 1.085 62 L CA 1.548 56.437 54.840 0.083 0.000 0.755 62 L CB -0.576 41.553 42.059 0.118 0.000 0.904 62 L HN 0.253 nan 8.230 nan 0.000 0.435 63 E N 0.481 120.696 120.200 0.025 0.000 2.051 63 E HA -0.221 4.128 4.350 -0.002 0.000 0.192 63 E C 2.161 178.751 176.600 -0.017 0.000 0.991 63 E CA 1.146 57.550 56.400 0.007 0.000 0.799 63 E CB 0.003 29.716 29.700 0.022 0.000 0.748 63 E HN 0.413 nan 8.360 nan 0.000 0.449 64 K N 0.346 120.730 120.400 -0.027 0.000 2.209 64 K HA -0.069 4.250 4.320 -0.002 0.000 0.204 64 K C 2.054 178.599 176.600 -0.091 0.000 1.048 64 K CA 0.878 57.135 56.287 -0.051 0.000 0.940 64 K CB -0.029 32.445 32.500 -0.043 0.000 0.729 64 K HN 0.044 nan 8.250 nan 0.000 0.451 65 A N 0.755 123.492 122.820 -0.139 0.000 2.067 65 A HA -0.082 4.237 4.320 -0.002 0.000 0.219 65 A C 1.747 179.285 177.584 -0.076 0.000 1.158 65 A CA 0.997 52.949 52.037 -0.142 0.000 0.661 65 A CB -0.113 18.772 19.000 -0.192 0.000 0.801 65 A HN 0.078 nan 8.150 nan 0.000 0.452 66 L N -1.333 119.859 121.223 -0.052 0.000 2.509 66 L HA 0.227 4.566 4.340 -0.002 0.000 0.222 66 L C 1.099 177.953 176.870 -0.026 0.000 1.123 66 L CA 1.037 55.858 54.840 -0.032 0.000 0.856 66 L CB -1.935 40.111 42.059 -0.021 0.000 0.985 66 L HN 0.709 nan 8.230 nan 0.000 0.456 67 N N 0.000 118.682 118.700 -0.029 0.000 1.763 67 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 67 N CA 0.000 nan 53.050 nan 0.000 0.885 67 N CB 0.000 nan 38.487 nan 0.000 1.341 67 N HN 0.000 nan 8.380 nan 0.000 0.667