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 2uwr_1_A DATA FIRST_RESID 0 DATA SEQUENCE MLQcYNcPNP TADcKTAVNc SSDFDAcLIT KAGLQVYNKc WKFEHcNFND DATA SEQUENCE VTTRLRENEL TYYccKKDLc NFNEQLENC 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.318 176.300 0.029 0.000 1.140 0 M CA 0.000 55.319 55.300 0.031 0.000 0.988 0 M CB 0.000 32.615 32.600 0.025 0.000 1.302 1 L N 3.050 124.298 121.223 0.042 0.000 2.322 1 L HA 0.541 4.926 4.340 0.075 0.000 0.279 1 L C -0.857 176.014 176.870 0.002 0.000 1.036 1 L CA 0.223 55.079 54.840 0.027 0.000 0.807 1 L CB 1.830 43.918 42.059 0.048 0.000 1.226 1 L HN 0.646 nan 8.230 nan 0.000 0.433 2 Q N 3.876 123.654 119.800 -0.037 0.000 2.257 2 Q HA 0.554 4.939 4.340 0.075 0.000 0.255 2 Q C -1.227 174.692 176.000 -0.136 0.000 0.920 2 Q CA -0.523 55.228 55.803 -0.087 0.000 0.927 2 Q CB 1.615 30.285 28.738 -0.114 0.000 1.229 2 Q HN 0.697 nan 8.270 nan 0.000 0.433 3 c N 1.522 120.026 118.600 -0.160 0.000 3.171 3 c HA 0.432 5.047 4.570 0.075 0.000 0.308 3 c C -1.036 172.912 174.090 -0.236 0.000 1.334 3 c CA -1.095 55.129 56.329 -0.175 0.000 1.473 3 c CB 1.039 43.506 42.510 -0.072 0.000 1.866 3 c HN 0.729 nan 8.230 nan 0.000 0.465 4 Y N 1.827 122.133 120.300 0.010 0.000 2.377 4 Y HA 0.309 4.904 4.550 0.075 0.000 0.330 4 Y C 0.611 176.511 175.900 -0.001 0.000 1.108 4 Y CA 0.467 58.577 58.100 0.016 0.000 1.308 4 Y CB 0.261 38.747 38.460 0.043 0.000 1.216 4 Y HN 0.651 nan 8.280 nan 0.000 0.518 5 N N 2.369 121.143 118.700 0.123 0.000 2.607 5 N HA 0.362 5.147 4.740 0.075 0.000 0.271 5 N C -1.991 173.560 175.510 0.068 0.000 1.142 5 N CA -0.200 52.887 53.050 0.061 0.000 0.810 5 N CB 0.346 38.832 38.487 -0.002 0.000 1.306 5 N HN 0.529 nan 8.380 nan 0.000 0.536 6 c N 4.190 122.832 118.600 0.070 0.000 2.330 6 c HA 0.444 5.059 4.570 0.075 0.000 0.344 6 c C -0.686 173.434 174.090 0.050 0.000 1.273 6 c CA -1.262 55.097 56.329 0.049 0.000 1.879 6 c CB 1.514 44.039 42.510 0.025 0.000 2.376 6 c HN 0.645 nan 8.230 nan 0.000 0.534 7 P HA -0.110 nan 4.420 nan 0.000 0.219 7 P C 0.001 177.339 177.300 0.063 0.000 1.146 7 P CA 1.549 64.683 63.100 0.057 0.000 0.808 7 P CB 0.262 31.988 31.700 0.044 0.000 0.779 8 N N -0.653 118.063 118.700 0.026 0.000 2.312 8 N HA 0.308 5.093 4.740 0.075 0.000 0.296 8 N C -2.804 172.641 175.510 -0.108 0.000 1.193 8 N CA -1.907 51.138 53.050 -0.008 0.000 0.773 8 N CB 1.648 40.121 38.487 -0.022 0.000 1.435 8 N HN -0.052 nan 8.380 nan 0.000 0.484 9 P HA 0.111 nan 4.420 nan 0.000 0.271 9 P C -0.391 176.739 177.300 -0.283 0.000 1.216 9 P CA 0.262 63.036 63.100 -0.545 0.000 0.776 9 P CB 0.839 31.933 31.700 -1.010 0.000 0.881 10 T N 0.217 114.635 114.554 -0.227 0.000 2.840 10 T HA 0.474 4.869 4.350 0.075 0.000 0.317 10 T C 1.059 175.684 174.700 -0.125 0.000 1.401 10 T CA 0.127 62.142 62.100 -0.141 0.000 1.028 10 T CB 0.961 69.772 68.868 -0.093 0.000 1.317 10 T HN 0.202 nan 8.240 nan 0.000 0.495 11 A N 1.669 124.430 122.820 -0.098 0.000 1.908 11 A HA 0.088 4.453 4.320 0.075 0.000 0.218 11 A C 0.949 178.478 177.584 -0.091 0.000 1.181 11 A CA 2.338 54.322 52.037 -0.089 0.000 0.627 11 A CB -0.504 18.453 19.000 -0.072 0.000 0.818 11 A HN 0.804 nan 8.150 nan 0.000 0.445 12 D N -1.927 118.421 120.400 -0.087 0.000 2.621 12 D HA 0.198 4.883 4.640 0.075 0.000 0.274 12 D C -0.798 175.441 176.300 -0.101 0.000 1.215 12 D CA -0.507 53.434 54.000 -0.099 0.000 0.810 12 D CB 0.156 40.906 40.800 -0.083 0.000 1.248 12 D HN 0.241 nan 8.370 nan 0.000 0.517 13 c N 3.448 121.982 118.600 -0.110 0.000 2.648 13 c HA 0.194 4.809 4.570 0.075 0.000 0.406 13 c C 1.250 175.260 174.090 -0.133 0.000 1.406 13 c CA 0.171 56.453 56.329 -0.078 0.000 1.610 13 c CB -0.884 41.606 42.510 -0.034 0.000 2.451 13 c HN 0.573 nan 8.230 nan 0.000 0.608 14 K N 2.787 123.173 120.400 -0.024 0.000 2.374 14 K HA 0.063 4.428 4.320 0.075 0.000 0.202 14 K C 0.569 177.314 176.600 0.242 0.000 1.040 14 K CA 0.078 56.390 56.287 0.042 0.000 1.085 14 K CB 0.370 32.889 32.500 0.032 0.000 0.873 14 K HN 0.625 nan 8.250 nan 0.000 0.539 15 T N 2.576 117.254 114.554 0.207 0.000 2.840 15 T HA 0.200 4.595 4.350 0.075 0.000 0.276 15 T C -0.041 174.783 174.700 0.207 0.000 0.912 15 T CA -0.215 61.989 62.100 0.174 0.000 1.116 15 T CB 0.390 69.318 68.868 0.100 0.000 0.895 15 T HN 0.130 nan 8.240 nan 0.000 0.570 16 A N 3.548 126.441 122.820 0.121 0.000 2.327 16 A HA 0.744 5.109 4.320 0.075 0.000 0.283 16 A C 0.293 177.843 177.584 -0.056 0.000 1.127 16 A CA -0.670 51.310 52.037 -0.094 0.000 0.810 16 A CB 0.491 19.377 19.000 -0.189 0.000 1.066 16 A HN 0.901 nan 8.150 nan 0.000 0.492 17 V N 0.419 120.283 119.914 -0.084 0.000 3.049 17 V HA 0.532 4.697 4.120 0.075 0.000 0.309 17 V C -0.811 175.259 176.094 -0.041 0.000 1.148 17 V CA -1.271 61.007 62.300 -0.037 0.000 0.990 17 V CB 2.167 33.986 31.823 -0.006 0.000 1.039 17 V HN 0.756 nan 8.190 nan 0.000 0.430 18 N N 2.192 120.885 118.700 -0.012 0.000 2.415 18 N HA 0.314 5.099 4.740 0.075 0.000 0.246 18 N C -0.124 175.409 175.510 0.038 0.000 1.078 18 N CA -0.111 52.940 53.050 0.002 0.000 0.942 18 N CB 1.051 39.542 38.487 0.007 0.000 1.140 18 N HN 0.862 nan 8.380 nan 0.000 0.501 19 c N 1.159 119.793 118.600 0.057 0.000 2.689 19 c HA 0.081 4.696 4.570 0.075 0.000 0.409 19 c C 1.710 175.913 174.090 0.188 0.000 1.293 19 c CA -0.609 55.808 56.329 0.148 0.000 2.136 19 c CB 0.303 42.912 42.510 0.165 0.000 2.719 19 c HN 0.655 nan 8.230 nan 0.000 0.644 20 S N 1.666 117.539 115.700 0.288 0.000 2.558 20 S HA 0.001 4.516 4.470 0.075 0.000 0.288 20 S C 1.410 176.051 174.600 0.068 0.000 1.318 20 S CA 0.235 58.508 58.200 0.121 0.000 1.056 20 S CB 0.569 63.774 63.200 0.008 0.000 0.853 20 S HN 1.027 nan 8.310 nan 0.000 0.505 21 S N 2.504 118.206 115.700 0.003 0.000 2.440 21 S HA -0.188 4.327 4.470 0.075 0.000 0.240 21 S C 1.265 175.838 174.600 -0.046 0.000 1.014 21 S CA 1.544 59.740 58.200 -0.006 0.000 0.980 21 S CB -0.614 62.575 63.200 -0.018 0.000 0.775 21 S HN 0.877 nan 8.310 nan 0.000 0.499 22 D N 0.216 120.522 120.400 -0.156 0.000 2.317 22 D HA 0.081 4.766 4.640 0.075 0.000 0.211 22 D C -0.463 175.699 176.300 -0.230 0.000 0.966 22 D CA 0.226 54.082 54.000 -0.240 0.000 0.876 22 D CB -0.159 40.419 40.800 -0.370 0.000 0.927 22 D HN 0.356 nan 8.370 nan 0.000 0.519 23 F N 1.015 120.945 119.950 -0.033 0.000 2.421 23 F HA 0.188 4.762 4.527 0.078 0.000 0.358 23 F C 0.954 176.742 175.800 -0.019 0.000 1.115 23 F CA -0.902 57.076 58.000 -0.036 0.000 1.160 23 F CB 1.052 40.045 39.000 -0.011 0.000 1.123 23 F HN -0.077 nan 8.300 nan 0.000 0.508 24 D N 1.020 121.516 120.400 0.160 0.000 2.402 24 D HA 0.426 5.112 4.640 0.075 0.000 0.216 24 D C -0.039 176.296 176.300 0.059 0.000 1.128 24 D CA -0.002 54.080 54.000 0.136 0.000 0.833 24 D CB 0.190 41.104 40.800 0.190 0.000 0.971 24 D HN 0.358 nan 8.370 nan 0.000 0.503 25 A N -0.734 122.031 122.820 -0.092 0.000 2.609 25 A HA 0.619 4.984 4.320 0.075 0.000 0.291 25 A C -1.302 176.204 177.584 -0.130 0.000 1.096 25 A CA -0.831 51.015 52.037 -0.318 0.000 0.684 25 A CB 1.266 19.562 19.000 -1.173 0.000 1.282 25 A HN 0.241 nan 8.150 nan 0.000 0.412 26 c N 0.546 119.074 118.600 -0.119 0.000 2.355 26 c HA 0.769 5.384 4.570 0.075 0.000 0.332 26 c C -0.234 173.806 174.090 -0.083 0.000 1.255 26 c CA -0.403 55.896 56.329 -0.050 0.000 1.792 26 c CB 0.513 43.026 42.510 0.006 0.000 2.300 26 c HN 0.854 nan 8.230 nan 0.000 0.515 27 L N 4.128 125.294 121.223 -0.095 0.000 2.346 27 L HA 0.808 5.193 4.340 0.075 0.000 0.274 27 L C -0.784 176.034 176.870 -0.086 0.000 1.007 27 L CA -0.340 54.378 54.840 -0.203 0.000 0.818 27 L CB 1.116 42.792 42.059 -0.638 0.000 1.284 27 L HN 0.776 nan 8.230 nan 0.000 0.424 28 I N 3.456 124.029 120.570 0.005 0.000 2.533 28 I HA 0.632 4.847 4.170 0.075 0.000 0.290 28 I C -1.313 174.839 176.117 0.058 0.000 1.056 28 I CA 0.077 61.413 61.300 0.061 0.000 1.057 28 I CB 2.048 40.131 38.000 0.137 0.000 1.240 28 I HN 0.747 nan 8.210 nan 0.000 0.423 29 T N 6.265 120.849 114.554 0.050 0.000 2.933 29 T HA 0.372 4.767 4.350 0.075 0.000 0.305 29 T C -1.537 173.237 174.700 0.125 0.000 1.092 29 T CA -0.676 61.471 62.100 0.077 0.000 1.008 29 T CB 1.338 70.194 68.868 -0.021 0.000 1.102 29 T HN 0.705 nan 8.240 nan 0.000 0.469 30 K N 3.017 123.479 120.400 0.103 0.000 2.358 30 K HA 0.769 5.134 4.320 0.075 0.000 0.260 30 K C -0.940 175.723 176.600 0.105 0.000 0.956 30 K CA -0.766 55.574 56.287 0.088 0.000 0.834 30 K CB 1.136 33.658 32.500 0.038 0.000 1.102 30 K HN 0.591 nan 8.250 nan 0.000 0.431 31 A N 4.262 127.161 122.820 0.131 0.000 2.938 31 A HA 0.576 4.941 4.320 0.075 0.000 0.344 31 A C 0.589 178.223 177.584 0.084 0.000 1.142 31 A CA 0.039 52.149 52.037 0.121 0.000 0.841 31 A CB -0.008 19.097 19.000 0.176 0.000 1.083 31 A HN 1.095 nan 8.150 nan 0.000 0.479 32 G N 0.706 109.539 108.800 0.055 0.000 2.565 32 G HA2 -0.325 3.680 3.960 0.075 0.000 0.295 32 G HA3 -0.325 3.680 3.960 0.075 0.000 0.295 32 G C 1.000 175.905 174.900 0.009 0.000 1.165 32 G CA 0.531 45.650 45.100 0.030 0.000 0.977 32 G HN 0.914 nan 8.290 nan 0.000 0.546 33 L N 1.145 122.366 121.223 -0.002 0.000 2.465 33 L HA 0.140 4.525 4.340 0.075 0.000 0.224 33 L C 1.335 178.169 176.870 -0.059 0.000 1.145 33 L CA 0.761 55.585 54.840 -0.027 0.000 0.834 33 L CB -0.186 41.857 42.059 -0.026 0.000 0.944 33 L HN 0.401 nan 8.230 nan 0.000 0.451 34 Q N -0.024 119.745 119.800 -0.051 0.000 2.296 34 Q HA 0.361 4.746 4.340 0.075 0.000 0.257 34 Q C -0.867 175.040 176.000 -0.155 0.000 0.942 34 Q CA 0.078 55.786 55.803 -0.159 0.000 0.939 34 Q CB 2.020 30.696 28.738 -0.103 0.000 1.198 34 Q HN -0.134 nan 8.270 nan 0.000 0.429 35 V N 4.371 124.124 119.914 -0.268 0.000 2.448 35 V HA 0.446 4.612 4.120 0.075 0.000 0.295 35 V C -1.055 174.874 176.094 -0.274 0.000 1.025 35 V CA -0.793 61.418 62.300 -0.150 0.000 0.859 35 V CB 0.743 32.508 31.823 -0.097 0.000 0.988 35 V HN 0.666 nan 8.190 nan 0.000 0.431 36 Y N 2.919 123.180 120.300 -0.066 0.000 2.409 36 Y HA 0.595 5.158 4.550 0.023 0.000 0.339 36 Y C 0.165 176.017 175.900 -0.081 0.000 1.033 36 Y CA -0.793 57.258 58.100 -0.081 0.000 1.094 36 Y CB 1.912 40.294 38.460 -0.131 0.000 1.210 36 Y HN 0.643 nan 8.280 nan 0.000 0.456 37 N N 2.794 121.547 118.700 0.088 0.000 2.519 37 N HA 0.407 5.192 4.740 0.075 0.000 0.286 37 N C -1.522 174.022 175.510 0.058 0.000 1.079 37 N CA -0.982 52.110 53.050 0.069 0.000 0.878 37 N CB 1.565 40.114 38.487 0.104 0.000 1.375 37 N HN 0.330 nan 8.380 nan 0.000 0.514 38 K N 0.609 121.008 120.400 -0.001 0.000 2.482 38 K HA 0.534 4.899 4.320 0.075 0.000 0.257 38 K C -0.869 175.697 176.600 -0.056 0.000 0.969 38 K CA -0.565 55.717 56.287 -0.009 0.000 0.842 38 K CB 1.869 34.398 32.500 0.048 0.000 1.359 38 K HN 0.427 nan 8.250 nan 0.000 0.441 39 c N 1.674 120.148 118.600 -0.209 0.000 2.637 39 c HA 0.391 5.007 4.570 0.075 0.000 0.418 39 c C 0.293 174.103 174.090 -0.468 0.000 1.319 39 c CA -0.378 55.694 56.329 -0.430 0.000 1.949 39 c CB -0.708 41.295 42.510 -0.844 0.000 2.639 39 c HN 0.665 nan 8.230 nan 0.000 0.594 40 W N 1.206 122.251 121.300 -0.426 0.000 3.069 40 W HA 0.486 5.199 4.660 0.089 0.000 0.390 40 W C -1.307 175.249 176.519 0.061 0.000 1.130 40 W CA -0.765 56.484 57.345 -0.160 0.000 1.138 40 W CB 1.585 30.946 29.460 -0.165 0.000 1.497 40 W HN 0.484 nan 8.180 nan 0.000 0.600 41 K N 1.050 121.432 120.400 -0.029 0.000 2.422 41 K HA 0.307 4.672 4.320 0.075 0.000 0.251 41 K C 0.178 176.732 176.600 -0.076 0.000 0.933 41 K CA -0.769 55.463 56.287 -0.092 0.000 0.798 41 K CB 2.377 34.747 32.500 -0.217 0.000 1.238 41 K HN 0.150 nan 8.250 nan 0.000 0.428 42 F N 1.350 121.340 119.950 0.067 0.000 2.269 42 F HA -0.123 4.450 4.527 0.077 0.000 0.301 42 F C 1.942 177.761 175.800 0.032 0.000 1.082 42 F CA 1.162 59.211 58.000 0.082 0.000 1.360 42 F CB 0.130 39.160 39.000 0.051 0.000 1.041 42 F HN 0.603 nan 8.300 nan 0.000 0.512 43 E N -0.841 119.392 120.200 0.056 0.000 2.401 43 E HA -0.145 4.251 4.350 0.075 0.000 0.199 43 E C 1.033 177.602 176.600 -0.051 0.000 1.023 43 E CA 1.066 57.424 56.400 -0.069 0.000 0.859 43 E CB -0.550 29.009 29.700 -0.236 0.000 0.780 43 E HN 0.598 nan 8.360 nan 0.000 0.523 44 H N -2.582 116.506 119.070 0.030 0.000 2.784 44 H HA 0.227 4.830 4.556 0.077 0.000 0.273 44 H C 0.030 175.521 175.328 0.271 0.000 1.112 44 H CA -0.480 55.593 56.048 0.040 0.000 1.162 44 H CB 0.534 30.138 29.762 -0.265 0.000 1.586 44 H HN -0.038 nan 8.280 nan 0.000 0.548 45 c N 3.335 122.142 118.600 0.346 0.000 2.861 45 c HA 0.172 4.787 4.570 0.075 0.000 0.542 45 c C 0.279 174.449 174.090 0.134 0.000 1.074 45 c CA -0.581 55.901 56.329 0.256 0.000 1.232 45 c CB -2.663 40.058 42.510 0.350 0.000 1.433 45 c HN 0.627 nan 8.230 nan 0.000 0.606 46 N N -1.418 117.211 118.700 -0.119 0.000 2.494 46 N HA 0.361 5.146 4.740 0.075 0.000 0.270 46 N C 0.138 175.466 175.510 -0.304 0.000 1.285 46 N CA -0.934 52.081 53.050 -0.059 0.000 0.812 46 N CB 0.491 39.052 38.487 0.123 0.000 1.557 46 N HN -0.019 nan 8.380 nan 0.000 0.487 47 F N 1.266 121.116 119.950 -0.167 0.000 2.091 47 F HA -0.183 4.378 4.527 0.056 0.000 0.299 47 F C 1.569 177.321 175.800 -0.079 0.000 1.103 47 F CA 1.817 59.769 58.000 -0.080 0.000 1.228 47 F CB -0.164 38.926 39.000 0.150 0.000 0.984 47 F HN 0.536 nan 8.300 nan 0.000 0.477 48 N N 0.462 119.231 118.700 0.114 0.000 2.120 48 N HA -0.177 4.608 4.740 0.075 0.000 0.188 48 N C 1.403 176.856 175.510 -0.095 0.000 1.024 48 N CA 1.737 54.800 53.050 0.022 0.000 0.852 48 N CB -0.616 37.930 38.487 0.098 0.000 1.003 48 N HN 0.365 nan 8.380 nan 0.000 0.424 49 D N 0.402 120.760 120.400 -0.070 0.000 2.183 49 D HA -0.031 4.654 4.640 0.075 0.000 0.203 49 D C 2.126 178.383 176.300 -0.072 0.000 0.969 49 D CA 0.348 54.301 54.000 -0.078 0.000 0.842 49 D CB -0.122 40.687 40.800 0.014 0.000 0.957 49 D HN 0.015 nan 8.370 nan 0.000 0.484 50 V N 1.232 121.048 119.914 -0.163 0.000 2.323 50 V HA -0.207 3.958 4.120 0.075 0.000 0.244 50 V C 2.703 178.616 176.094 -0.302 0.000 1.041 50 V CA 2.103 64.272 62.300 -0.219 0.000 1.025 50 V CB -1.016 30.518 31.823 -0.482 0.000 0.656 50 V HN 0.346 nan 8.190 nan 0.000 0.451 51 T N -0.496 113.798 114.554 -0.433 0.000 2.652 51 T HA -0.264 4.131 4.350 0.075 0.000 0.267 51 T C 1.986 176.543 174.700 -0.238 0.000 1.039 51 T CA 2.356 64.211 62.100 -0.410 0.000 1.153 51 T CB -1.153 67.362 68.868 -0.588 0.000 0.863 51 T HN 0.625 nan 8.240 nan 0.000 0.428 52 T N 0.378 114.820 114.554 -0.187 0.000 2.708 52 T HA -0.108 4.287 4.350 0.075 0.000 0.266 52 T C 2.147 176.782 174.700 -0.107 0.000 1.037 52 T CA 1.115 63.142 62.100 -0.122 0.000 1.146 52 T CB -0.489 68.317 68.868 -0.102 0.000 0.865 52 T HN 0.372 nan 8.240 nan 0.000 0.435 53 R N 0.619 121.058 120.500 -0.102 0.000 2.148 53 R HA 0.176 4.561 4.340 0.075 0.000 0.223 53 R C 2.067 178.343 176.300 -0.040 0.000 1.088 53 R CA 0.761 56.826 56.100 -0.059 0.000 0.985 53 R CB -0.227 30.053 30.300 -0.033 0.000 0.880 53 R HN 0.464 nan 8.270 nan 0.000 0.451 54 L N -0.288 120.858 121.223 -0.129 0.000 2.607 54 L HA 0.188 4.573 4.340 0.075 0.000 0.228 54 L C 0.671 177.445 176.870 -0.160 0.000 1.123 54 L CA -0.083 54.607 54.840 -0.250 0.000 0.890 54 L CB 0.086 41.752 42.059 -0.654 0.000 1.103 54 L HN 0.179 nan 8.230 nan 0.000 0.468 55 R N 1.901 122.331 120.500 -0.116 0.000 3.267 55 R HA -0.149 4.236 4.340 0.075 0.000 0.254 55 R C -0.823 175.440 176.300 -0.062 0.000 0.993 55 R CA 0.348 56.406 56.100 -0.069 0.000 0.670 55 R CB -0.867 29.417 30.300 -0.027 0.000 1.125 55 R HN 0.253 nan 8.270 nan 0.000 0.434 56 E N 0.016 120.150 120.200 -0.109 0.000 2.199 56 E HA 0.174 4.570 4.350 0.075 0.000 0.265 56 E C 0.183 176.734 176.600 -0.081 0.000 0.882 56 E CA -0.805 55.551 56.400 -0.073 0.000 0.759 56 E CB 1.352 30.995 29.700 -0.095 0.000 1.148 56 E HN 0.194 nan 8.360 nan 0.000 0.412 57 N N 1.192 119.882 118.700 -0.017 0.000 2.188 57 N HA -0.116 4.669 4.740 0.075 0.000 0.184 57 N C 0.164 175.715 175.510 0.067 0.000 1.018 57 N CA 1.124 54.184 53.050 0.017 0.000 0.858 57 N CB 0.311 38.822 38.487 0.040 0.000 0.989 57 N HN 0.403 nan 8.380 nan 0.000 0.426 58 E N -0.420 119.824 120.200 0.073 0.000 2.331 58 E HA 0.599 4.994 4.350 0.075 0.000 0.275 58 E C -1.572 175.105 176.600 0.129 0.000 0.895 58 E CA -0.768 55.730 56.400 0.164 0.000 0.753 58 E CB 1.392 31.180 29.700 0.148 0.000 1.216 58 E HN 0.033 nan 8.360 nan 0.000 0.434 59 L N -0.380 120.976 121.223 0.223 0.000 3.079 59 L HA 0.803 5.188 4.340 0.075 0.000 0.278 59 L C -0.961 176.081 176.870 0.286 0.000 1.026 59 L CA -0.745 54.200 54.840 0.175 0.000 0.963 59 L CB 1.237 43.331 42.059 0.060 0.000 1.526 59 L HN 0.480 nan 8.230 nan 0.000 0.397 60 T N -1.473 113.205 114.554 0.208 0.000 2.893 60 T HA 0.885 5.280 4.350 0.075 0.000 0.291 60 T C -0.941 173.882 174.700 0.206 0.000 1.028 60 T CA -0.365 61.852 62.100 0.195 0.000 0.995 60 T CB 1.686 70.599 68.868 0.074 0.000 1.051 60 T HN 1.447 nan 8.240 nan 0.000 0.470 61 Y N -0.049 120.309 120.300 0.097 0.000 2.615 61 Y HA 0.834 5.417 4.550 0.057 0.000 0.341 61 Y C -1.811 174.182 175.900 0.155 0.000 1.089 61 Y CA -1.990 56.144 58.100 0.057 0.000 1.049 61 Y CB 1.635 40.077 38.460 -0.030 0.000 1.296 61 Y HN 0.923 nan 8.280 nan 0.000 0.470 62 Y N 0.872 121.200 120.300 0.046 0.000 2.441 62 Y HA 0.680 5.271 4.550 0.069 0.000 0.334 62 Y C -1.745 174.217 175.900 0.103 0.000 1.061 62 Y CA -1.440 56.670 58.100 0.015 0.000 1.032 62 Y CB 1.627 40.083 38.460 -0.007 0.000 1.266 62 Y HN 1.125 nan 8.280 nan 0.000 0.441 63 c N 4.959 123.291 118.600 -0.446 0.000 2.456 63 c HA 0.889 5.504 4.570 0.075 0.000 0.325 63 c C -0.396 173.368 174.090 -0.543 0.000 1.217 63 c CA -0.731 55.383 56.329 -0.358 0.000 1.687 63 c CB -0.165 42.282 42.510 -0.105 0.000 2.270 63 c HN 1.021 nan 8.230 nan 0.000 0.499 64 c N 1.405 119.835 118.600 -0.282 0.000 3.236 64 c HA 0.675 5.290 4.570 0.075 0.000 0.312 64 c C -0.056 174.088 174.090 0.091 0.000 1.374 64 c CA -0.790 55.499 56.329 -0.066 0.000 1.455 64 c CB 1.311 43.822 42.510 0.001 0.000 1.834 64 c HN 0.965 nan 8.230 nan 0.000 0.460 65 K N -0.039 120.468 120.400 0.179 0.000 2.438 65 K HA 0.251 4.616 4.320 0.075 0.000 0.205 65 K C -0.066 176.599 176.600 0.108 0.000 1.033 65 K CA -0.119 56.283 56.287 0.191 0.000 1.089 65 K CB 0.329 32.995 32.500 0.276 0.000 0.857 65 K HN 0.503 nan 8.250 nan 0.000 0.522 66 K N 1.307 121.754 120.400 0.079 0.000 2.156 66 K HA 0.208 4.573 4.320 0.075 0.000 0.250 66 K C -0.704 175.900 176.600 0.007 0.000 0.955 66 K CA -0.744 55.568 56.287 0.043 0.000 0.855 66 K CB 1.251 33.776 32.500 0.041 0.000 1.101 66 K HN -0.039 nan 8.250 nan 0.000 0.434 67 D N 2.226 122.614 120.400 -0.020 0.000 2.533 67 D HA -0.052 4.634 4.640 0.075 0.000 0.236 67 D C 0.997 177.231 176.300 -0.110 0.000 1.137 67 D CA 0.591 54.551 54.000 -0.065 0.000 0.867 67 D CB 0.259 41.020 40.800 -0.067 0.000 1.170 67 D HN 0.488 nan 8.370 nan 0.000 0.474 68 L N 0.970 122.082 121.223 -0.185 0.000 4.179 68 L HA -0.358 4.027 4.340 0.075 0.000 0.418 68 L C 1.900 178.738 176.870 -0.053 0.000 1.168 68 L CA 0.373 55.050 54.840 -0.271 0.000 0.972 68 L CB -2.449 39.430 42.059 -0.299 0.000 2.005 68 L HN 0.628 nan 8.230 nan 0.000 0.935 69 c N -1.507 117.100 118.600 0.012 0.000 2.448 69 c HA 0.056 4.671 4.570 0.075 0.000 0.280 69 c C 1.937 176.223 174.090 0.327 0.000 1.398 69 c CA 0.534 56.924 56.329 0.101 0.000 1.774 69 c CB -1.013 41.577 42.510 0.134 0.000 1.888 69 c HN 0.806 nan 8.230 nan 0.000 0.519 70 N N 2.229 121.140 118.700 0.352 0.000 2.623 70 N HA 0.089 4.874 4.740 0.075 0.000 0.263 70 N C -0.155 175.655 175.510 0.500 0.000 1.218 70 N CA -0.421 52.877 53.050 0.413 0.000 0.949 70 N CB -0.725 37.918 38.487 0.260 0.000 1.270 70 N HN 0.665 nan 8.380 nan 0.000 0.507 71 F N -0.015 120.044 119.950 0.182 0.000 2.348 71 F HA 0.508 5.081 4.527 0.077 0.000 0.308 71 F C 0.675 176.435 175.800 -0.066 0.000 1.175 71 F CA -1.829 56.122 58.000 -0.081 0.000 1.080 71 F CB -0.299 38.630 39.000 -0.119 0.000 1.341 71 F HN -0.221 nan 8.300 nan 0.000 0.518 72 N N 0.161 118.680 118.700 -0.301 0.000 2.362 72 N HA -0.010 4.776 4.740 0.075 0.000 0.204 72 N C 1.229 176.439 175.510 -0.500 0.000 1.166 72 N CA 0.694 53.541 53.050 -0.339 0.000 0.831 72 N CB -0.665 37.688 38.487 -0.223 0.000 1.008 72 N HN 0.769 nan 8.380 nan 0.000 0.472 73 E N 1.012 120.634 120.200 -0.964 0.000 2.086 73 E HA -0.328 4.068 4.350 0.075 0.000 0.200 73 E C 1.371 177.739 176.600 -0.386 0.000 1.012 73 E CA 1.558 57.503 56.400 -0.759 0.000 0.812 73 E CB -0.496 28.604 29.700 -0.999 0.000 0.743 73 E HN 0.377 nan 8.360 nan 0.000 0.453 74 Q N 0.134 119.739 119.800 -0.326 0.000 2.181 74 Q HA -0.089 4.296 4.340 0.075 0.000 0.205 74 Q C 2.400 178.294 176.000 -0.176 0.000 0.980 74 Q CA 1.559 57.226 55.803 -0.227 0.000 0.862 74 Q CB -0.159 28.433 28.738 -0.242 0.000 0.905 74 Q HN 0.432 nan 8.270 nan 0.000 0.429 75 L N -0.000 121.117 121.223 -0.177 0.000 2.127 75 L HA -0.089 4.297 4.340 0.075 0.000 0.203 75 L C 1.899 178.693 176.870 -0.127 0.000 1.080 75 L CA 0.875 55.636 54.840 -0.130 0.000 0.768 75 L CB -0.195 41.795 42.059 -0.116 0.000 0.924 75 L HN 0.184 nan 8.230 nan 0.000 0.444 76 E N 0.026 120.129 120.200 -0.161 0.000 2.358 76 E HA -0.090 4.305 4.350 0.075 0.000 0.195 76 E C 1.164 177.693 176.600 -0.118 0.000 1.010 76 E CA 0.295 56.612 56.400 -0.138 0.000 0.856 76 E CB 0.039 29.644 29.700 -0.158 0.000 0.795 76 E HN 0.393 nan 8.360 nan 0.000 0.504 77 N N -0.145 118.479 118.700 -0.128 0.000 2.398 77 N HA 0.021 4.806 4.740 0.075 0.000 0.188 77 N C -0.058 175.405 175.510 -0.078 0.000 1.122 77 N CA 0.262 53.253 53.050 -0.098 0.000 0.866 77 N CB 0.209 38.634 38.487 -0.104 0.000 0.970 77 N HN 0.068 nan 8.380 nan 0.000 0.462 78 C N 0.000 119.252 119.300 -0.080 0.000 2.653 78 C HA 0.000 4.505 4.460 0.075 0.000 0.325 78 C CA 0.000 58.980 59.018 -0.064 0.000 1.963 78 C CB 0.000 27.701 27.740 -0.065 0.000 2.134 78 C HN 0.000 nan 8.230 nan 0.000 0.568