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 3hp3_1_G DATA FIRST_RESID 3 DATA SEQUENCE VSLSYRcPcR FFESHVARAN VKHLKILNTP NcALQIVARL KNNNRQVcID DATA SEQUENCE PKLKWIQEYL EKALN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.138 176.094 0.073 0.000 1.182 3 V CA 0.000 62.337 62.300 0.061 0.000 1.235 3 V CB 0.000 31.847 31.823 0.040 0.000 1.184 4 S N 2.704 118.448 115.700 0.074 0.000 2.586 4 S HA 0.673 5.143 4.470 -0.000 0.000 0.277 4 S C -0.562 174.074 174.600 0.059 0.000 1.131 4 S CA -0.321 57.929 58.200 0.083 0.000 0.848 4 S CB 1.838 65.135 63.200 0.160 0.000 1.091 4 S HN 0.482 nan 8.310 nan 0.000 0.453 5 L N 3.023 124.276 121.223 0.050 0.000 2.416 5 L HA 0.264 4.604 4.340 -0.000 0.000 0.216 5 L C 2.260 179.152 176.870 0.038 0.000 1.098 5 L CA 1.916 56.776 54.840 0.034 0.000 0.840 5 L CB -0.240 41.835 42.059 0.026 0.000 0.981 5 L HN 0.808 nan 8.230 nan 0.000 0.462 6 S N -2.445 113.293 115.700 0.063 0.000 2.545 6 S HA 0.054 4.524 4.470 -0.000 0.000 0.232 6 S C 0.562 175.222 174.600 0.099 0.000 1.070 6 S CA -0.141 58.100 58.200 0.069 0.000 0.923 6 S CB -0.399 62.845 63.200 0.073 0.000 0.806 6 S HN 0.155 nan 8.310 nan 0.000 0.506 7 Y N 4.784 125.083 120.300 -0.001 0.000 2.323 7 Y HA 0.634 5.184 4.550 0.000 0.000 0.331 7 Y C 0.027 175.927 175.900 -0.001 0.000 1.092 7 Y CA -1.156 56.943 58.100 -0.001 0.000 1.150 7 Y CB 0.851 39.310 38.460 -0.000 0.000 1.200 7 Y HN 0.386 nan 8.280 nan 0.000 0.472 8 R N 3.884 123.950 120.500 -0.723 0.000 2.781 8 R HA 0.667 5.007 4.340 -0.000 0.000 0.269 8 R C -1.537 174.359 176.300 -0.673 0.000 1.025 8 R CA -0.832 54.940 56.100 -0.547 0.000 0.914 8 R CB 0.357 30.507 30.300 -0.250 0.000 1.236 8 R HN 0.669 nan 8.270 nan 0.000 0.465 9 c N 1.976 120.351 118.600 -0.376 0.000 2.652 9 c HA 0.247 4.817 4.570 -0.000 0.000 0.412 9 c C -0.799 173.175 174.090 -0.193 0.000 1.294 9 c CA -1.027 55.157 56.329 -0.242 0.000 2.127 9 c CB 0.693 43.138 42.510 -0.109 0.000 2.691 9 c HN 0.669 nan 8.230 nan 0.000 0.615 10 P HA 0.006 nan 4.420 nan 0.000 0.226 10 P C -0.086 177.108 177.300 -0.176 0.000 1.153 10 P CA 0.833 63.852 63.100 -0.135 0.000 0.777 10 P CB -0.037 31.612 31.700 -0.085 0.000 0.794 11 c N 1.080 119.552 118.600 -0.213 0.000 2.264 11 c HA 0.366 4.936 4.570 -0.000 0.000 0.324 11 c C 2.102 175.959 174.090 -0.390 0.000 1.267 11 c CA -0.625 55.471 56.329 -0.388 0.000 1.618 11 c CB 0.440 42.603 42.510 -0.578 0.000 2.278 11 c HN 0.234 nan 8.230 nan 0.000 0.499 12 R N 1.794 122.080 120.500 -0.356 0.000 2.119 12 R HA 0.098 4.438 4.340 -0.000 0.000 0.222 12 R C 0.217 176.476 176.300 -0.068 0.000 1.088 12 R CA 1.325 57.334 56.100 -0.152 0.000 0.984 12 R CB 0.273 30.560 30.300 -0.022 0.000 0.884 12 R HN 0.816 nan 8.270 nan 0.000 0.447 13 F N -4.276 115.410 119.950 -0.440 0.000 3.122 13 F HA 0.458 4.984 4.527 -0.000 0.000 0.325 13 F C -1.836 173.563 175.800 -0.669 0.000 1.162 13 F CA -1.873 55.863 58.000 -0.439 0.000 0.876 13 F CB 0.746 39.660 39.000 -0.143 0.000 1.429 13 F HN -0.328 nan 8.300 nan 0.000 0.484 14 F N 0.879 120.928 119.950 0.165 0.000 2.540 14 F HA 0.468 4.995 4.527 -0.000 0.000 0.317 14 F C -0.295 175.570 175.800 0.109 0.000 1.104 14 F CA -0.799 57.208 58.000 0.012 0.000 0.913 14 F CB 1.972 40.971 39.000 -0.001 0.000 1.170 14 F HN 0.313 nan 8.300 nan 0.000 0.450 15 E N 1.233 121.542 120.200 0.182 0.000 2.152 15 E HA 0.153 4.503 4.350 -0.000 0.000 0.285 15 E C 0.233 176.890 176.600 0.095 0.000 1.043 15 E CA -0.009 56.492 56.400 0.168 0.000 0.839 15 E CB 1.423 31.201 29.700 0.129 0.000 1.069 15 E HN 0.669 nan 8.360 nan 0.000 0.399 16 S N 1.541 117.216 115.700 -0.042 0.000 2.540 16 S HA 0.065 4.535 4.470 -0.000 0.000 0.218 16 S C 0.654 175.091 174.600 -0.271 0.000 0.977 16 S CA -0.136 57.955 58.200 -0.182 0.000 0.918 16 S CB -0.159 62.889 63.200 -0.253 0.000 0.806 16 S HN 0.489 nan 8.310 nan 0.000 0.496 17 H N 0.440 119.587 119.070 0.128 0.000 2.505 17 H HA 0.451 5.006 4.556 -0.000 0.000 0.286 17 H C -0.404 175.002 175.328 0.130 0.000 1.072 17 H CA -0.329 55.788 56.048 0.115 0.000 1.141 17 H CB 0.530 30.343 29.762 0.087 0.000 1.550 17 H HN 0.201 nan 8.280 nan 0.000 0.547 18 V N 1.729 121.786 119.914 0.238 0.000 2.461 18 V HA 0.418 4.538 4.120 -0.000 0.000 0.275 18 V C 0.587 176.846 176.094 0.275 0.000 1.047 18 V CA -0.668 61.775 62.300 0.238 0.000 0.955 18 V CB 0.875 32.855 31.823 0.261 0.000 0.988 18 V HN 0.408 nan 8.190 nan 0.000 0.471 19 A N 4.778 127.620 122.820 0.036 0.000 2.304 19 A HA 0.483 4.803 4.320 -0.000 0.000 0.301 19 A C 1.292 178.447 177.584 -0.715 0.000 1.132 19 A CA -0.544 51.359 52.037 -0.222 0.000 0.819 19 A CB 0.441 19.355 19.000 -0.143 0.000 1.094 19 A HN 0.894 nan 8.150 nan 0.000 0.492 20 R N 1.426 121.035 120.500 -1.485 0.000 2.154 20 R HA -0.223 4.117 4.340 -0.000 0.000 0.248 20 R C 1.715 177.633 176.300 -0.637 0.000 1.155 20 R CA 1.925 57.093 56.100 -1.554 0.000 0.979 20 R CB -0.265 29.361 30.300 -1.124 0.000 0.869 20 R HN 0.820 nan 8.270 nan 0.000 0.452 21 A N 0.465 123.044 122.820 -0.401 0.000 2.168 21 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 21 A C 1.244 178.733 177.584 -0.159 0.000 1.152 21 A CA 0.934 52.846 52.037 -0.209 0.000 0.716 21 A CB -0.149 18.767 19.000 -0.140 0.000 0.794 21 A HN 0.386 nan 8.150 nan 0.000 0.465 22 N N -0.123 118.465 118.700 -0.187 0.000 2.373 22 N HA 0.038 4.777 4.740 -0.000 0.000 0.181 22 N C 0.517 175.981 175.510 -0.077 0.000 1.082 22 N CA 0.896 53.886 53.050 -0.100 0.000 0.885 22 N CB 0.296 38.745 38.487 -0.063 0.000 0.977 22 N HN 0.443 nan 8.380 nan 0.000 0.462 23 V N -0.809 119.031 119.914 -0.124 0.000 2.465 23 V HA 0.361 4.481 4.120 -0.000 0.000 0.279 23 V C 1.107 177.201 176.094 -0.000 0.000 1.045 23 V CA -0.596 61.672 62.300 -0.054 0.000 0.938 23 V CB 2.130 33.908 31.823 -0.075 0.000 0.986 23 V HN -0.126 nan 8.190 nan 0.000 0.467 24 K N 2.663 123.092 120.400 0.048 0.000 2.172 24 K HA 0.201 4.520 4.320 -0.000 0.000 0.203 24 K C 0.703 177.385 176.600 0.138 0.000 1.040 24 K CA 0.217 56.552 56.287 0.080 0.000 0.974 24 K CB 0.123 32.671 32.500 0.081 0.000 0.857 24 K HN 0.919 nan 8.250 nan 0.000 0.464 25 H N -0.044 119.054 119.070 0.048 0.000 2.821 25 H HA 0.379 4.935 4.556 -0.000 0.000 0.373 25 H C -1.915 173.444 175.328 0.052 0.000 1.165 25 H CA -0.854 55.235 56.048 0.068 0.000 1.154 25 H CB 1.719 31.509 29.762 0.046 0.000 1.765 25 H HN 0.047 nan 8.280 nan 0.000 0.549 26 L N 2.989 124.251 121.223 0.065 0.000 2.505 26 L HA 0.357 4.697 4.340 -0.000 0.000 0.266 26 L C -1.349 175.584 176.870 0.105 0.000 0.954 26 L CA -0.470 54.403 54.840 0.056 0.000 0.852 26 L CB 1.375 43.325 42.059 -0.181 0.000 1.282 26 L HN 0.497 nan 8.230 nan 0.000 0.403 27 K N 4.903 125.378 120.400 0.126 0.000 2.385 27 K HA 0.713 5.033 4.320 -0.000 0.000 0.248 27 K C -0.543 176.098 176.600 0.068 0.000 0.955 27 K CA -0.480 55.878 56.287 0.119 0.000 0.816 27 K CB 2.665 35.258 32.500 0.154 0.000 1.250 27 K HN 0.642 nan 8.250 nan 0.000 0.434 28 I N 2.405 123.013 120.570 0.063 0.000 2.315 28 I HA 0.324 4.493 4.170 -0.000 0.000 0.291 28 I C -0.116 176.028 176.117 0.045 0.000 1.006 28 I CA -0.586 60.741 61.300 0.044 0.000 1.265 28 I CB 0.748 38.772 38.000 0.041 0.000 1.387 28 I HN 0.300 nan 8.210 nan 0.000 0.475 29 L N 6.544 127.791 121.223 0.040 0.000 2.276 29 L HA 0.304 4.644 4.340 -0.000 0.000 0.286 29 L C 0.083 176.978 176.870 0.042 0.000 1.061 29 L CA -0.144 54.720 54.840 0.039 0.000 0.807 29 L CB 0.712 42.789 42.059 0.030 0.000 1.177 29 L HN 0.591 nan 8.230 nan 0.000 0.429 30 N N 2.067 120.794 118.700 0.045 0.000 2.733 30 N HA 0.115 4.855 4.740 -0.000 0.000 0.271 30 N C -0.595 174.950 175.510 0.058 0.000 1.720 30 N CA -0.334 52.744 53.050 0.046 0.000 0.803 30 N CB 0.777 39.286 38.487 0.037 0.000 1.208 30 N HN 0.635 nan 8.380 nan 0.000 0.498 31 T N -1.010 113.592 114.554 0.080 0.000 2.928 31 T HA 0.618 4.968 4.350 -0.000 0.000 0.284 31 T C -2.585 172.200 174.700 0.142 0.000 1.008 31 T CA -1.897 60.277 62.100 0.123 0.000 1.057 31 T CB 1.273 70.248 68.868 0.179 0.000 1.018 31 T HN 0.041 nan 8.240 nan 0.000 0.493 32 P HA 0.077 nan 4.420 nan 0.000 0.260 32 P C 0.359 177.750 177.300 0.152 0.000 1.172 32 P CA 0.502 63.642 63.100 0.067 0.000 0.760 32 P CB -0.029 31.626 31.700 -0.075 0.000 0.773 33 N N -0.991 117.768 118.700 0.099 0.000 2.800 33 N HA -0.160 4.580 4.740 -0.000 0.000 0.250 33 N C -0.743 174.838 175.510 0.119 0.000 1.078 33 N CA 0.818 53.934 53.050 0.109 0.000 0.804 33 N CB -1.715 36.848 38.487 0.127 0.000 1.135 33 N HN 0.382 nan 8.380 nan 0.000 0.565 34 c N 0.374 119.039 118.600 0.108 0.000 2.634 34 c HA 0.793 5.362 4.570 -0.000 0.000 0.313 34 c C 1.111 175.238 174.090 0.061 0.000 1.198 34 c CA -0.874 55.502 56.329 0.079 0.000 1.605 34 c CB 1.518 44.071 42.510 0.072 0.000 2.196 34 c HN 0.474 nan 8.230 nan 0.000 0.486 35 A N 1.962 124.814 122.820 0.054 0.000 2.466 35 A HA 0.445 4.765 4.320 -0.000 0.000 0.238 35 A C -0.150 177.461 177.584 0.044 0.000 1.074 35 A CA -0.129 51.932 52.037 0.041 0.000 0.774 35 A CB -0.014 19.007 19.000 0.035 0.000 1.015 35 A HN 0.787 nan 8.150 nan 0.000 0.498 36 L N 1.659 122.896 121.223 0.024 0.000 2.559 36 L HA 0.097 4.437 4.340 -0.000 0.000 0.274 36 L C 0.636 177.524 176.870 0.029 0.000 1.205 36 L CA 1.373 56.226 54.840 0.021 0.000 0.907 36 L CB -0.386 41.674 42.059 0.001 0.000 1.153 36 L HN 0.792 nan 8.230 nan 0.000 0.490 37 Q N 3.103 122.937 119.800 0.057 0.000 2.413 37 Q HA 0.631 4.970 4.340 -0.000 0.000 0.276 37 Q C -1.097 174.941 176.000 0.065 0.000 1.099 37 Q CA -0.792 55.075 55.803 0.107 0.000 0.814 37 Q CB 2.907 31.760 28.738 0.192 0.000 1.379 37 Q HN 0.326 nan 8.270 nan 0.000 0.436 38 I N 1.914 122.524 120.570 0.067 0.000 2.354 38 I HA 0.453 4.623 4.170 -0.000 0.000 0.292 38 I C -0.585 175.554 176.117 0.038 0.000 0.989 38 I CA -0.667 60.645 61.300 0.020 0.000 1.188 38 I CB 1.321 39.292 38.000 -0.048 0.000 1.342 38 I HN 0.361 nan 8.210 nan 0.000 0.457 39 V N 4.999 124.929 119.914 0.027 0.000 2.680 39 V HA 0.900 5.020 4.120 -0.000 0.000 0.309 39 V C 0.041 176.160 176.094 0.042 0.000 1.052 39 V CA -0.559 61.752 62.300 0.018 0.000 0.908 39 V CB 1.960 33.784 31.823 0.002 0.000 1.001 39 V HN 0.931 nan 8.190 nan 0.000 0.431 40 A N 3.839 126.683 122.820 0.039 0.000 2.556 40 A HA 0.943 5.263 4.320 -0.000 0.000 0.294 40 A C -1.000 176.614 177.584 0.050 0.000 1.091 40 A CA -0.878 51.199 52.037 0.066 0.000 0.704 40 A CB 1.975 21.020 19.000 0.074 0.000 1.300 40 A HN 0.725 nan 8.150 nan 0.000 0.406 41 R N 0.335 120.876 120.500 0.069 0.000 2.460 41 R HA 0.680 5.020 4.340 -0.000 0.000 0.303 41 R C -1.096 175.231 176.300 0.045 0.000 0.968 41 R CA -0.373 55.753 56.100 0.043 0.000 0.889 41 R CB 0.789 31.114 30.300 0.041 0.000 1.123 41 R HN 0.663 nan 8.270 nan 0.000 0.455 42 L N 4.260 125.500 121.223 0.029 0.000 2.357 42 L HA 0.337 4.677 4.340 -0.000 0.000 0.273 42 L C 1.346 178.226 176.870 0.017 0.000 1.080 42 L CA -0.496 54.357 54.840 0.022 0.000 0.803 42 L CB 1.342 43.414 42.059 0.022 0.000 1.174 42 L HN 0.657 nan 8.230 nan 0.000 0.443 43 K N 1.098 121.503 120.400 0.008 0.000 2.147 43 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 43 K C 0.979 177.583 176.600 0.006 0.000 1.049 43 K CA 1.236 57.527 56.287 0.007 0.000 0.936 43 K CB 0.181 32.677 32.500 -0.006 0.000 0.722 43 K HN 0.614 nan 8.250 nan 0.000 0.446 44 N N 0.001 118.704 118.700 0.004 0.000 2.503 44 N HA -0.054 4.686 4.740 -0.000 0.000 0.210 44 N C 1.071 176.585 175.510 0.006 0.000 1.077 44 N CA 0.696 53.748 53.050 0.004 0.000 0.855 44 N CB 0.049 38.537 38.487 0.001 0.000 1.323 44 N HN 0.288 nan 8.380 nan 0.000 0.452 45 N N 0.612 119.317 118.700 0.008 0.000 2.373 45 N HA 0.014 4.754 4.740 -0.000 0.000 0.181 45 N C 0.358 175.873 175.510 0.008 0.000 1.082 45 N CA 0.271 53.326 53.050 0.008 0.000 0.885 45 N CB -0.055 38.440 38.487 0.012 0.000 0.977 45 N HN -0.084 nan 8.380 nan 0.000 0.462 46 N N -0.232 118.473 118.700 0.008 0.000 2.753 46 N HA -0.240 4.500 4.740 -0.000 0.000 0.251 46 N C -1.173 174.339 175.510 0.003 0.000 1.097 46 N CA 0.500 53.553 53.050 0.006 0.000 0.786 46 N CB -0.976 37.513 38.487 0.003 0.000 1.137 46 N HN 0.438 nan 8.380 nan 0.000 0.566 47 R N 0.500 121.004 120.500 0.007 0.000 2.643 47 R HA 0.110 4.450 4.340 -0.000 0.000 0.270 47 R C 0.345 176.644 176.300 -0.001 0.000 1.061 47 R CA 0.035 56.137 56.100 0.003 0.000 1.107 47 R CB 0.484 30.791 30.300 0.012 0.000 0.999 47 R HN 0.339 nan 8.270 nan 0.000 0.460 48 Q N 2.331 122.121 119.800 -0.016 0.000 2.307 48 Q HA 0.422 4.762 4.340 -0.000 0.000 0.262 48 Q C -1.119 174.851 176.000 -0.049 0.000 0.961 48 Q CA -0.692 55.095 55.803 -0.026 0.000 0.882 48 Q CB 1.522 30.238 28.738 -0.037 0.000 1.264 48 Q HN 0.506 nan 8.270 nan 0.000 0.446 49 V N 0.093 119.980 119.914 -0.045 0.000 3.007 49 V HA 0.646 4.766 4.120 -0.000 0.000 0.311 49 V C -0.646 175.395 176.094 -0.088 0.000 1.120 49 V CA -1.138 61.111 62.300 -0.086 0.000 0.980 49 V CB 1.542 33.341 31.823 -0.039 0.000 1.033 49 V HN 0.879 nan 8.190 nan 0.000 0.429 50 c N 3.415 121.910 118.600 -0.175 0.000 2.452 50 c HA 0.644 5.214 4.570 -0.000 0.000 0.379 50 c C 0.359 174.476 174.090 0.045 0.000 1.275 50 c CA -0.310 55.956 56.329 -0.106 0.000 2.056 50 c CB -0.425 41.880 42.510 -0.341 0.000 2.506 50 c HN 0.744 nan 8.230 nan 0.000 0.560 51 I N 2.767 123.429 120.570 0.153 0.000 2.354 51 I HA 0.153 4.323 4.170 -0.000 0.000 0.292 51 I C 0.212 176.404 176.117 0.125 0.000 0.989 51 I CA -0.150 61.223 61.300 0.122 0.000 1.188 51 I CB 0.916 38.936 38.000 0.034 0.000 1.342 51 I HN 0.612 nan 8.210 nan 0.000 0.457 52 D N 9.604 130.049 120.400 0.076 0.000 2.502 52 D HA -0.016 4.624 4.640 -0.000 0.000 0.249 52 D C -1.376 174.766 176.300 -0.264 0.000 1.188 52 D CA -1.247 52.686 54.000 -0.112 0.000 0.890 52 D CB 1.234 41.996 40.800 -0.064 0.000 1.140 52 D HN 0.292 nan 8.370 nan 0.000 0.505 53 P HA -0.156 nan 4.420 nan 0.000 0.225 53 P C 1.024 178.147 177.300 -0.296 0.000 1.148 53 P CA 0.948 63.845 63.100 -0.339 0.000 0.779 53 P CB 0.019 31.501 31.700 -0.363 0.000 0.780 54 K N -0.097 120.144 120.400 -0.265 0.000 2.365 54 K HA -0.000 4.320 4.320 -0.000 0.000 0.199 54 K C 0.942 177.414 176.600 -0.214 0.000 1.045 54 K CA 0.184 56.349 56.287 -0.204 0.000 0.962 54 K CB -0.697 31.709 32.500 -0.156 0.000 0.759 54 K HN 0.115 nan 8.250 nan 0.000 0.469 55 L N 2.734 123.782 121.223 -0.292 0.000 2.513 55 L HA -0.001 4.339 4.340 -0.000 0.000 0.272 55 L C 1.115 177.730 176.870 -0.424 0.000 1.187 55 L CA -0.477 54.155 54.840 -0.347 0.000 0.895 55 L CB 0.529 42.301 42.059 -0.479 0.000 1.147 55 L HN 0.078 nan 8.230 nan 0.000 0.483 56 K N 4.257 124.541 120.400 -0.193 0.000 2.063 56 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 56 K C 1.710 178.273 176.600 -0.062 0.000 1.048 56 K CA 1.624 57.857 56.287 -0.089 0.000 0.928 56 K CB -0.171 32.342 32.500 0.021 0.000 0.713 56 K HN 0.808 nan 8.250 nan 0.000 0.442 57 W N 0.351 121.659 121.300 0.014 0.000 2.424 57 W HA -0.126 4.534 4.660 -0.000 0.000 0.264 57 W C 1.214 177.764 176.519 0.053 0.000 1.229 57 W CA 0.508 57.874 57.345 0.035 0.000 1.208 57 W CB -0.902 28.581 29.460 0.038 0.000 1.127 57 W HN -0.016 nan 8.180 nan 0.000 0.588 58 I N 1.396 121.690 120.570 -0.460 0.000 2.179 58 I HA -0.354 3.816 4.170 -0.000 0.000 0.242 58 I C 3.063 179.144 176.117 -0.061 0.000 1.088 58 I CA 2.092 63.139 61.300 -0.422 0.000 1.357 58 I CB -0.712 36.915 38.000 -0.621 0.000 1.051 58 I HN 0.043 nan 8.210 nan 0.000 0.409 59 Q N 0.635 120.398 119.800 -0.062 0.000 2.045 59 Q HA -0.316 4.024 4.340 -0.000 0.000 0.206 59 Q C 2.336 178.374 176.000 0.065 0.000 0.991 59 Q CA 2.719 58.520 55.803 -0.004 0.000 0.851 59 Q CB -0.117 28.611 28.738 -0.018 0.000 0.911 59 Q HN 0.393 nan 8.270 nan 0.000 0.418 60 E N -0.740 119.522 120.200 0.104 0.000 2.077 60 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 60 E C 1.667 178.360 176.600 0.155 0.000 0.989 60 E CA 1.514 57.985 56.400 0.118 0.000 0.800 60 E CB -0.740 29.038 29.700 0.130 0.000 0.746 60 E HN 0.671 nan 8.360 nan 0.000 0.452 61 Y N 0.080 120.453 120.300 0.121 0.000 2.097 61 Y HA -0.213 4.337 4.550 -0.000 0.000 0.282 61 Y C 2.141 178.081 175.900 0.067 0.000 1.152 61 Y CA 2.052 60.230 58.100 0.130 0.000 1.136 61 Y CB -0.335 38.277 38.460 0.253 0.000 0.975 61 Y HN 0.207 nan 8.280 nan 0.000 0.498 62 L N 0.932 122.353 121.223 0.329 0.000 2.017 62 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 62 L C 2.879 179.794 176.870 0.075 0.000 1.073 62 L CA 2.367 57.324 54.840 0.195 0.000 0.745 62 L CB -1.901 40.230 42.059 0.120 0.000 0.894 62 L HN 0.478 nan 8.230 nan 0.000 0.432 63 E N -0.011 120.222 120.200 0.055 0.000 2.085 63 E HA -0.325 4.025 4.350 -0.000 0.000 0.194 63 E C 2.314 178.911 176.600 -0.005 0.000 0.994 63 E CA 1.871 58.284 56.400 0.021 0.000 0.801 63 E CB -0.729 28.984 29.700 0.021 0.000 0.743 63 E HN 0.549 nan 8.360 nan 0.000 0.453 64 K N -0.340 120.045 120.400 -0.026 0.000 2.009 64 K HA 0.000 4.320 4.320 -0.000 0.000 0.210 64 K C 2.502 179.046 176.600 -0.093 0.000 1.049 64 K CA 1.348 57.591 56.287 -0.073 0.000 0.929 64 K CB -0.379 32.047 32.500 -0.124 0.000 0.714 64 K HN 0.340 nan 8.250 nan 0.000 0.440 65 A N 0.365 123.115 122.820 -0.116 0.000 2.019 65 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 65 A C 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