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 3lvj_1_D DATA FIRST_RESID 4 DATA SEQUENCE LFSSPDHTLD ALGLRCPEPV MMVRKTVRNM QPGETLLIIA DDPATTRDIP DATA SEQUENCE GFCTFMEHEL VAKETDGLPY RYLIRKG 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 L HA 0.000 nan 4.340 nan 0.000 0.000 4 L C 0.000 176.689 176.870 -0.302 0.000 0.000 4 L CA 0.000 54.727 54.840 -0.189 0.000 0.000 4 L CB 0.000 41.886 42.059 -0.288 0.000 0.000 5 F N 0.787 120.743 119.950 0.009 0.000 2.639 5 F HA 0.290 4.816 4.527 -0.002 0.000 0.302 5 F C 2.316 178.122 175.800 0.010 0.000 1.097 5 F CA 0.941 58.948 58.000 0.012 0.000 1.294 5 F CB 0.914 39.918 39.000 0.007 0.000 1.027 5 F HN 0.314 nan 8.300 nan 0.000 0.550 6 S N -1.527 114.251 115.700 0.129 0.000 2.414 6 S HA -0.019 4.449 4.470 -0.002 0.000 0.227 6 S C 1.123 175.757 174.600 0.057 0.000 1.022 6 S CA 0.693 58.944 58.200 0.085 0.000 0.958 6 S CB -0.300 62.931 63.200 0.052 0.000 0.797 6 S HN 0.058 nan 8.310 nan 0.000 0.493 7 S N 3.565 119.289 115.700 0.040 0.000 2.312 7 S HA 0.417 4.886 4.470 -0.002 0.000 0.211 7 S C -2.685 171.928 174.600 0.022 0.000 1.315 7 S CA -1.049 57.164 58.200 0.021 0.000 1.267 7 S CB 0.775 63.978 63.200 0.006 0.000 1.072 7 S HN 0.547 nan 8.310 nan 0.000 0.490 8 P HA 0.404 nan 4.420 nan 0.000 0.292 8 P C -0.054 177.240 177.300 -0.011 0.000 1.287 8 P CA -0.377 62.751 63.100 0.046 0.000 0.800 8 P CB 1.240 32.998 31.700 0.096 0.000 0.945 9 D N 0.509 120.878 120.400 -0.051 0.000 2.097 9 D HA -0.073 4.566 4.640 -0.002 0.000 0.197 9 D C 0.410 176.461 176.300 -0.414 0.000 0.984 9 D CA 1.556 55.411 54.000 -0.241 0.000 0.826 9 D CB 0.160 40.802 40.800 -0.264 0.000 0.973 9 D HN 0.545 nan 8.370 nan 0.000 0.460 10 H N -1.109 117.990 119.070 0.048 0.000 2.679 10 H HA 0.384 4.939 4.556 -0.002 0.000 0.367 10 H C -0.358 174.999 175.328 0.049 0.000 1.162 10 H CA -0.287 55.786 56.048 0.043 0.000 1.181 10 H CB 2.125 31.911 29.762 0.039 0.000 1.693 10 H HN -0.142 nan 8.280 nan 0.000 0.538 11 T N 1.287 115.938 114.554 0.161 0.000 2.942 11 T HA 0.516 4.864 4.350 -0.002 0.000 0.289 11 T C -1.286 173.466 174.700 0.086 0.000 1.044 11 T CA -0.687 61.476 62.100 0.106 0.000 1.023 11 T CB 0.837 69.747 68.868 0.069 0.000 1.123 11 T HN 0.302 nan 8.240 nan 0.000 0.512 12 L N 3.422 124.683 121.223 0.064 0.000 2.611 12 L HA 0.472 4.811 4.340 -0.002 0.000 0.263 12 L C -1.452 175.437 176.870 0.031 0.000 0.969 12 L CA -0.555 54.308 54.840 0.038 0.000 0.894 12 L CB 1.747 43.820 42.059 0.023 0.000 1.229 12 L HN 0.613 nan 8.230 nan 0.000 0.416 13 D N 4.104 124.516 120.400 0.019 0.000 2.374 13 D HA 0.486 5.125 4.640 -0.002 0.000 0.240 13 D C 0.614 176.918 176.300 0.007 0.000 1.229 13 D CA 0.607 54.614 54.000 0.012 0.000 0.895 13 D CB 1.440 42.243 40.800 0.004 0.000 1.046 13 D HN 0.636 nan 8.370 nan 0.000 0.498 14 A N 4.721 127.550 122.820 0.015 0.000 2.460 14 A HA 0.220 4.539 4.320 -0.002 0.000 0.258 14 A C 0.711 178.302 177.584 0.012 0.000 1.300 14 A CA -0.415 51.629 52.037 0.011 0.000 0.913 14 A CB -0.302 18.708 19.000 0.017 0.000 1.031 14 A HN 0.585 nan 8.150 nan 0.000 0.512 15 L N -0.195 121.029 121.223 0.002 0.000 2.499 15 L HA 0.347 4.686 4.340 -0.002 0.000 0.273 15 L C 1.579 178.442 176.870 -0.012 0.000 1.195 15 L CA 1.199 56.033 54.840 -0.011 0.000 0.882 15 L CB 0.503 42.548 42.059 -0.024 0.000 1.133 15 L HN 0.590 nan 8.230 nan 0.000 0.483 16 G N 2.837 111.629 108.800 -0.013 0.000 2.217 16 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.246 16 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.246 16 G C 0.180 175.077 174.900 -0.005 0.000 0.990 16 G CA -0.386 44.707 45.100 -0.011 0.000 0.627 16 G HN 0.398 nan 8.290 nan 0.000 0.522 17 L N 0.942 122.165 121.223 -0.001 0.000 2.395 17 L HA 0.632 4.971 4.340 -0.002 0.000 0.269 17 L C 0.608 177.482 176.870 0.007 0.000 1.133 17 L CA -0.564 54.276 54.840 -0.001 0.000 0.812 17 L CB 0.797 42.852 42.059 -0.006 0.000 1.125 17 L HN 0.064 nan 8.230 nan 0.000 0.452 18 R N 1.024 121.526 120.500 0.003 0.000 2.686 18 R HA 0.243 4.582 4.340 -0.002 0.000 0.286 18 R C -0.882 175.418 176.300 -0.000 0.000 0.969 18 R CA -0.746 55.359 56.100 0.008 0.000 0.898 18 R CB 1.701 32.005 30.300 0.008 0.000 1.183 18 R HN 0.774 nan 8.270 nan 0.000 0.456 19 C N 4.934 124.235 119.300 0.002 0.000 2.348 19 C HA 0.010 4.469 4.460 -0.002 0.000 0.391 19 C C -0.547 174.437 174.990 -0.010 0.000 1.463 19 C CA -0.676 58.337 59.018 -0.008 0.000 1.550 19 C CB -0.157 27.581 27.740 -0.004 0.000 2.539 19 C HN 0.620 nan 8.230 nan 0.000 0.588 20 P HA 0.117 nan 4.420 nan 0.000 0.261 20 P C 0.887 178.166 177.300 -0.035 0.000 1.352 20 P CA 0.498 63.583 63.100 -0.025 0.000 0.891 20 P CB 0.020 31.706 31.700 -0.023 0.000 1.383 21 E N 1.593 121.776 120.200 -0.030 0.000 2.023 21 E HA -0.131 4.218 4.350 -0.002 0.000 0.196 21 E C -0.590 175.978 176.600 -0.053 0.000 1.003 21 E CA 1.510 57.889 56.400 -0.035 0.000 0.809 21 E CB -1.551 28.134 29.700 -0.024 0.000 0.755 21 E HN 0.354 nan 8.360 nan 0.000 0.449 22 P HA -0.188 nan 4.420 nan 0.000 0.215 22 P C 1.673 178.892 177.300 -0.134 0.000 1.163 22 P CA 1.315 64.372 63.100 -0.072 0.000 0.894 22 P CB -0.100 31.570 31.700 -0.051 0.000 0.791 23 V N -0.736 119.092 119.914 -0.143 0.000 2.515 23 V HA -0.208 3.911 4.120 -0.002 0.000 0.250 23 V C 2.799 178.775 176.094 -0.196 0.000 1.058 23 V CA 1.590 63.762 62.300 -0.213 0.000 1.064 23 V CB -1.089 30.650 31.823 -0.140 0.000 0.675 23 V HN 0.038 nan 8.190 nan 0.000 0.461 24 M N -1.302 118.228 119.600 -0.116 0.000 2.080 24 M HA -0.225 4.254 4.480 -0.002 0.000 0.260 24 M C 2.276 178.513 176.300 -0.106 0.000 1.068 24 M CA 1.847 57.095 55.300 -0.087 0.000 1.109 24 M CB -0.334 32.233 32.600 -0.055 0.000 1.342 24 M HN 0.266 nan 8.290 nan 0.000 0.405 25 M N -0.673 118.861 119.600 -0.110 0.000 2.229 25 M HA -0.105 4.373 4.480 -0.002 0.000 0.264 25 M C 2.134 178.342 176.300 -0.153 0.000 1.063 25 M CA 1.213 56.451 55.300 -0.104 0.000 1.114 25 M CB -1.143 31.410 32.600 -0.078 0.000 1.387 25 M HN 0.149 nan 8.290 nan 0.000 0.420 26 V N 0.151 119.916 119.914 -0.248 0.000 2.307 26 V HA -0.240 3.879 4.120 -0.002 0.000 0.245 26 V C 2.491 178.346 176.094 -0.398 0.000 1.045 26 V CA 1.509 63.577 62.300 -0.388 0.000 1.024 26 V CB -0.629 30.796 31.823 -0.663 0.000 0.651 26 V HN 0.426 nan 8.190 nan 0.000 0.449 27 R N 0.200 120.486 120.500 -0.357 0.000 2.094 27 R HA -0.255 4.084 4.340 -0.002 0.000 0.239 27 R C 2.464 178.736 176.300 -0.047 0.000 1.137 27 R CA 2.126 58.158 56.100 -0.113 0.000 0.943 27 R CB -0.452 29.837 30.300 -0.017 0.000 0.850 27 R HN 0.467 nan 8.270 nan 0.000 0.433 28 K N 0.126 120.485 120.400 -0.068 0.000 2.026 28 K HA -0.115 4.204 4.320 -0.002 0.000 0.208 28 K C 1.900 178.468 176.600 -0.053 0.000 1.048 28 K CA 1.874 58.134 56.287 -0.044 0.000 0.929 28 K CB 0.001 32.473 32.500 -0.046 0.000 0.713 28 K HN 0.094 nan 8.250 nan 0.000 0.439 29 T N 0.755 115.260 114.554 -0.082 0.000 2.777 29 T HA -0.093 4.256 4.350 -0.002 0.000 0.266 29 T C 1.814 176.459 174.700 -0.090 0.000 1.040 29 T CA 1.301 63.344 62.100 -0.095 0.000 1.141 29 T CB -0.096 68.715 68.868 -0.096 0.000 0.868 29 T HN 0.006 nan 8.240 nan 0.000 0.444 30 V N 1.263 121.144 119.914 -0.055 0.000 2.720 30 V HA -0.117 4.002 4.120 -0.002 0.000 0.256 30 V C 2.535 178.661 176.094 0.053 0.000 1.082 30 V CA 1.413 63.725 62.300 0.021 0.000 1.101 30 V CB -0.629 31.237 31.823 0.072 0.000 0.693 30 V HN 0.335 nan 8.190 nan 0.000 0.479 31 R N 1.102 121.618 120.500 0.027 0.000 2.073 31 R HA -0.060 4.278 4.340 -0.002 0.000 0.229 31 R C 1.433 177.741 176.300 0.012 0.000 1.120 31 R CA 1.430 57.552 56.100 0.036 0.000 0.967 31 R CB -0.052 30.263 30.300 0.026 0.000 0.862 31 R HN 0.638 nan 8.270 nan 0.000 0.436 32 N N 0.156 118.841 118.700 -0.025 0.000 2.346 32 N HA 0.030 4.769 4.740 -0.002 0.000 0.225 32 N C -0.293 175.172 175.510 -0.075 0.000 1.144 32 N CA 0.301 53.328 53.050 -0.039 0.000 0.837 32 N CB 0.485 38.944 38.487 -0.048 0.000 1.069 32 N HN 0.209 nan 8.380 nan 0.000 0.487 33 M N 0.794 120.362 119.600 -0.055 0.000 2.423 33 M HA 0.192 4.671 4.480 -0.002 0.000 0.335 33 M C 0.061 176.391 176.300 0.050 0.000 1.177 33 M CA -0.641 54.635 55.300 -0.040 0.000 1.038 33 M CB 1.581 34.163 32.600 -0.030 0.000 1.641 33 M HN -0.128 nan 8.290 nan 0.000 0.455 34 Q N 2.150 122.004 119.800 0.089 0.000 2.327 34 Q HA 0.285 4.624 4.340 -0.002 0.000 0.254 34 Q C -2.306 173.743 176.000 0.083 0.000 0.952 34 Q CA -1.722 54.129 55.803 0.081 0.000 0.884 34 Q CB -0.032 28.757 28.738 0.085 0.000 1.224 34 Q HN 0.284 nan 8.270 nan 0.000 0.422 35 P HA 0.034 nan 4.420 nan 0.000 0.264 35 P C 0.560 177.885 177.300 0.042 0.000 1.236 35 P CA 0.851 63.977 63.100 0.043 0.000 0.811 35 P CB 0.096 31.805 31.700 0.015 0.000 0.840 36 G N 2.478 111.312 108.800 0.057 0.000 2.545 36 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.195 36 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.195 36 G C 0.115 175.058 174.900 0.071 0.000 1.009 36 G CA -0.488 44.642 45.100 0.050 0.000 0.703 36 G HN 0.479 nan 8.290 nan 0.000 0.479 37 E N 1.400 121.662 120.200 0.103 0.000 2.409 37 E HA 0.470 4.819 4.350 -0.002 0.000 0.257 37 E C 0.508 177.198 176.600 0.150 0.000 1.150 37 E CA 0.754 57.233 56.400 0.132 0.000 0.942 37 E CB 0.578 30.410 29.700 0.221 0.000 0.979 37 E HN 0.419 nan 8.360 nan 0.000 0.447 38 T N -0.564 114.076 114.554 0.143 0.000 2.912 38 T HA 0.599 4.948 4.350 -0.002 0.000 0.288 38 T C -0.832 173.978 174.700 0.184 0.000 1.030 38 T CA -0.972 61.211 62.100 0.139 0.000 1.020 38 T CB 1.166 70.085 68.868 0.086 0.000 1.056 38 T HN 0.203 nan 8.240 nan 0.000 0.480 39 L N 2.387 123.715 121.223 0.174 0.000 2.381 39 L HA 0.676 5.015 4.340 -0.002 0.000 0.274 39 L C -1.348 175.626 176.870 0.172 0.000 0.988 39 L CA -1.152 53.795 54.840 0.178 0.000 0.824 39 L CB 1.736 43.879 42.059 0.140 0.000 1.263 39 L HN 0.787 nan 8.230 nan 0.000 0.410 40 L N 6.416 127.741 121.223 0.170 0.000 2.261 40 L HA 0.562 4.901 4.340 -0.002 0.000 0.289 40 L C -0.972 175.990 176.870 0.153 0.000 1.059 40 L CA 0.310 55.265 54.840 0.192 0.000 0.816 40 L CB 0.451 42.613 42.059 0.173 0.000 1.191 40 L HN 0.553 nan 8.230 nan 0.000 0.431 41 I N 6.782 127.467 120.570 0.192 0.000 2.312 41 I HA 0.348 4.517 4.170 -0.002 0.000 0.290 41 I C -0.277 175.951 176.117 0.185 0.000 1.008 41 I CA -0.151 61.252 61.300 0.172 0.000 1.226 41 I CB 1.047 39.155 38.000 0.180 0.000 1.371 41 I HN 0.378 nan 8.210 nan 0.000 0.468 42 I N 5.704 126.337 120.570 0.106 0.000 2.336 42 I HA 0.798 4.967 4.170 -0.002 0.000 0.292 42 I C 0.196 176.370 176.117 0.096 0.000 0.991 42 I CA -0.378 60.963 61.300 0.068 0.000 1.227 42 I CB 0.936 38.939 38.000 0.004 0.000 1.366 42 I HN 0.643 nan 8.210 nan 0.000 0.466 43 A N 5.075 127.979 122.820 0.141 0.000 2.606 43 A HA 0.693 5.012 4.320 -0.002 0.000 0.293 43 A C -0.553 177.064 177.584 0.054 0.000 1.082 43 A CA -0.531 51.596 52.037 0.149 0.000 0.685 43 A CB 1.734 20.891 19.000 0.261 0.000 1.284 43 A HN 0.742 nan 8.150 nan 0.000 0.408 44 D N -0.140 120.255 120.400 -0.007 0.000 2.540 44 D HA 0.122 4.761 4.640 -0.002 0.000 0.229 44 D C -0.513 175.797 176.300 0.016 0.000 1.250 44 D CA 0.035 53.916 54.000 -0.199 0.000 0.817 44 D CB 0.176 40.862 40.800 -0.190 0.000 1.060 44 D HN 0.344 nan 8.370 nan 0.000 0.508 45 D N 1.719 122.225 120.400 0.178 0.000 2.336 45 D HA 0.171 4.810 4.640 -0.002 0.000 0.249 45 D C -1.495 175.005 176.300 0.334 0.000 1.213 45 D CA -2.007 52.105 54.000 0.187 0.000 0.870 45 D CB 1.935 42.802 40.800 0.111 0.000 1.076 45 D HN -0.176 nan 8.370 nan 0.000 0.483 46 P HA -0.169 nan 4.420 nan 0.000 0.217 46 P C 0.901 178.263 177.300 0.104 0.000 1.148 46 P CA 1.294 64.553 63.100 0.266 0.000 0.828 46 P CB 0.139 31.939 31.700 0.167 0.000 0.783 47 A N -0.504 122.364 122.820 0.079 0.000 2.070 47 A HA -0.162 4.157 4.320 -0.002 0.000 0.220 47 A C 2.128 179.707 177.584 -0.008 0.000 1.159 47 A CA 2.087 54.140 52.037 0.027 0.000 0.656 47 A CB -1.857 17.155 19.000 0.020 0.000 0.800 47 A HN 0.361 nan 8.150 nan 0.000 0.453 48 T N -2.013 112.541 114.554 -0.001 0.000 2.962 48 T HA -0.171 4.178 4.350 -0.002 0.000 0.270 48 T C 1.821 176.427 174.700 -0.157 0.000 1.088 48 T CA 1.969 64.006 62.100 -0.106 0.000 1.127 48 T CB -1.289 67.549 68.868 -0.051 0.000 0.883 48 T HN 0.652 nan 8.240 nan 0.000 0.493 49 T N 0.373 114.879 114.554 -0.080 0.000 2.881 49 T HA -0.051 4.297 4.350 -0.002 0.000 0.270 49 T C 2.057 176.750 174.700 -0.012 0.000 1.068 49 T CA 0.761 62.839 62.100 -0.038 0.000 1.131 49 T CB -0.296 68.490 68.868 -0.137 0.000 0.871 49 T HN 0.512 nan 8.240 nan 0.000 0.479 50 R N 0.650 121.136 120.500 -0.022 0.000 2.103 50 R HA 0.164 4.503 4.340 -0.002 0.000 0.212 50 R C 2.202 178.506 176.300 0.007 0.000 1.107 50 R CA 0.896 57.000 56.100 0.006 0.000 1.025 50 R CB -0.099 30.210 30.300 0.015 0.000 0.929 50 R HN 0.312 nan 8.270 nan 0.000 0.456 51 D N 1.131 121.515 120.400 -0.026 0.000 2.144 51 D HA -0.081 4.558 4.640 -0.002 0.000 0.200 51 D C 1.922 178.212 176.300 -0.015 0.000 0.978 51 D CA 1.048 55.039 54.000 -0.015 0.000 0.833 51 D CB 0.049 40.824 40.800 -0.042 0.000 0.961 51 D HN 0.182 nan 8.370 nan 0.000 0.470 52 I N 1.487 121.970 120.570 -0.145 0.000 2.233 52 I HA -0.126 4.043 4.170 -0.002 0.000 0.243 52 I C -0.642 175.485 176.117 0.017 0.000 1.093 52 I CA 0.900 62.092 61.300 -0.181 0.000 1.380 52 I CB -1.342 36.270 38.000 -0.648 0.000 1.067 52 I HN -0.003 nan 8.210 nan 0.000 0.413 53 P HA -0.088 nan 4.420 nan 0.000 0.221 53 P C 1.604 178.963 177.300 0.099 0.000 1.150 53 P CA 1.584 64.730 63.100 0.076 0.000 0.800 53 P CB -0.194 31.548 31.700 0.069 0.000 0.787 54 G N -0.148 108.734 108.800 0.136 0.000 2.418 54 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.217 54 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.217 54 G C 1.367 176.451 174.900 0.308 0.000 1.158 54 G CA 0.268 45.519 45.100 0.253 0.000 0.771 54 G HN 0.200 nan 8.290 nan 0.000 0.545 55 F N 1.280 121.279 119.950 0.082 0.000 2.171 55 F HA -0.127 4.399 4.527 -0.003 0.000 0.300 55 F C 2.518 178.360 175.800 0.070 0.000 1.090 55 F CA 1.306 59.337 58.000 0.050 0.000 1.293 55 F CB -0.313 38.659 39.000 -0.047 0.000 1.013 55 F HN 0.196 nan 8.300 nan 0.000 0.486 56 C N -0.176 119.148 119.300 0.040 0.000 2.475 56 C HA -0.088 4.371 4.460 -0.002 0.000 0.279 56 C C 2.651 177.600 174.990 -0.069 0.000 1.322 56 C CA 1.488 60.493 59.018 -0.021 0.000 1.734 56 C CB -1.322 26.470 27.740 0.088 0.000 2.005 56 C HN 0.542 nan 8.230 nan 0.000 0.495 57 T N 1.114 115.621 114.554 -0.079 0.000 2.701 57 T HA -0.072 4.277 4.350 -0.002 0.000 0.263 57 T C 1.295 175.815 174.700 -0.301 0.000 1.040 57 T CA 1.521 63.479 62.100 -0.237 0.000 1.147 57 T CB -0.388 68.237 68.868 -0.404 0.000 0.865 57 T HN 0.422 nan 8.240 nan 0.000 0.426 58 F N 0.399 120.309 119.950 -0.068 0.000 2.615 58 F HA 0.263 4.790 4.527 0.000 0.000 0.297 58 F C 1.829 177.568 175.800 -0.101 0.000 1.124 58 F CA 0.379 58.340 58.000 -0.066 0.000 1.451 58 F CB -0.168 38.808 39.000 -0.040 0.000 1.103 58 F HN 0.040 nan 8.300 nan 0.000 0.569 59 M N -0.232 119.345 119.600 -0.039 0.000 2.404 59 M HA 0.144 4.622 4.480 -0.002 0.000 0.271 59 M C -0.020 176.259 176.300 -0.035 0.000 1.128 59 M CA 0.237 55.470 55.300 -0.111 0.000 0.982 59 M CB -0.512 31.815 32.600 -0.456 0.000 1.445 59 M HN -0.037 nan 8.290 nan 0.000 0.495 60 E N 0.170 120.324 120.200 -0.076 0.000 2.320 60 E HA -0.215 4.134 4.350 -0.002 0.000 0.234 60 E C -0.635 175.836 176.600 -0.215 0.000 1.183 60 E CA 0.864 57.191 56.400 -0.123 0.000 0.713 60 E CB -2.396 27.226 29.700 -0.130 0.000 1.226 60 E HN 0.551 nan 8.360 nan 0.000 0.382 61 H N -0.740 118.227 119.070 -0.171 0.000 2.710 61 H HA 0.621 5.176 4.556 -0.002 0.000 0.361 61 H C 0.627 175.926 175.328 -0.048 0.000 1.175 61 H CA 0.343 56.328 56.048 -0.105 0.000 1.206 61 H CB 1.087 30.771 29.762 -0.130 0.000 1.750 61 H HN 0.251 nan 8.280 nan 0.000 0.553 62 E N 1.513 121.783 120.200 0.117 0.000 2.145 62 E HA 0.422 4.771 4.350 -0.002 0.000 0.270 62 E C -1.104 175.559 176.600 0.105 0.000 0.906 62 E CA -0.972 55.471 56.400 0.071 0.000 0.761 62 E CB 1.033 30.752 29.700 0.032 0.000 1.116 62 E HN 0.473 nan 8.360 nan 0.000 0.408 63 L N 4.745 126.023 121.223 0.091 0.000 2.363 63 L HA 0.250 4.589 4.340 -0.002 0.000 0.286 63 L C 1.012 177.924 176.870 0.069 0.000 1.106 63 L CA 0.137 55.042 54.840 0.109 0.000 0.859 63 L CB 0.585 42.715 42.059 0.119 0.000 1.223 63 L HN 0.483 nan 8.230 nan 0.000 0.446 64 V N 4.553 124.501 119.914 0.057 0.000 2.244 64 V HA 0.125 4.244 4.120 -0.002 0.000 0.244 64 V C 1.030 177.099 176.094 -0.042 0.000 1.042 64 V CA 1.384 63.681 62.300 -0.004 0.000 1.006 64 V CB -0.845 30.959 31.823 -0.031 0.000 0.641 64 V HN 0.922 nan 8.190 nan 0.000 0.446 65 A N 0.107 122.901 122.820 -0.044 0.000 2.513 65 A HA 0.631 4.950 4.320 -0.002 0.000 0.296 65 A C -0.667 176.964 177.584 0.079 0.000 1.052 65 A CA -0.788 51.204 52.037 -0.075 0.000 0.714 65 A CB 1.293 20.096 19.000 -0.330 0.000 1.279 65 A HN 0.374 nan 8.150 nan 0.000 0.397 66 K N 1.190 121.656 120.400 0.111 0.000 2.238 66 K HA 0.843 5.162 4.320 -0.002 0.000 0.239 66 K C -0.787 175.846 176.600 0.055 0.000 0.987 66 K CA -0.637 55.690 56.287 0.067 0.000 0.857 66 K CB 2.375 34.924 32.500 0.081 0.000 1.154 66 K HN 0.555 nan 8.250 nan 0.000 0.439 67 E N 1.119 121.242 120.200 -0.128 0.000 2.432 67 E HA 0.099 4.448 4.350 -0.002 0.000 0.272 67 E C -1.114 175.427 176.600 -0.098 0.000 0.937 67 E CA -0.368 55.997 56.400 -0.059 0.000 0.812 67 E CB 1.405 31.075 29.700 -0.050 0.000 1.377 67 E HN 0.842 nan 8.360 nan 0.000 0.399 68 T N -0.317 114.215 114.554 -0.036 0.000 3.170 68 T HA 0.131 4.479 4.350 -0.002 0.000 0.288 68 T C 0.046 174.818 174.700 0.119 0.000 0.992 68 T CA -0.471 61.632 62.100 0.005 0.000 0.909 68 T CB 0.013 68.767 68.868 -0.190 0.000 1.133 68 T HN 0.228 nan 8.240 nan 0.000 0.530 69 D N 1.908 122.361 120.400 0.088 0.000 2.413 69 D HA 0.443 5.081 4.640 -0.002 0.000 0.237 69 D C 1.055 177.401 176.300 0.077 0.000 1.171 69 D CA 0.158 54.202 54.000 0.073 0.000 0.839 69 D CB 0.262 41.086 40.800 0.040 0.000 0.950 69 D HN 0.724 nan 8.370 nan 0.000 0.499 70 G N -0.304 108.570 108.800 0.123 0.000 2.337 70 G HA2 0.277 4.236 3.960 -0.002 0.000 0.298 70 G HA3 0.277 4.236 3.960 -0.002 0.000 0.298 70 G C -1.866 172.994 174.900 -0.067 0.000 1.335 70 G CA -1.060 44.062 45.100 0.036 0.000 0.875 70 G HN 0.092 nan 8.290 nan 0.000 0.579 71 L N 1.849 122.977 121.223 -0.158 0.000 2.317 71 L HA 0.609 4.948 4.340 -0.002 0.000 0.281 71 L C -1.412 175.347 176.870 -0.184 0.000 1.024 71 L CA -1.531 53.138 54.840 -0.285 0.000 0.810 71 L CB 1.795 43.690 42.059 -0.273 0.000 1.240 71 L HN 0.548 nan 8.230 nan 0.000 0.427 72 P HA 0.331 nan 4.420 nan 0.000 0.281 72 P C -1.271 175.892 177.300 -0.228 0.000 1.264 72 P CA -0.569 62.365 63.100 -0.277 0.000 0.824 72 P CB 0.676 32.274 31.700 -0.170 0.000 1.092 73 Y N 0.084 120.338 120.300 -0.076 0.000 2.299 73 Y HA 0.396 4.945 4.550 -0.003 0.000 0.335 73 Y C 1.270 177.021 175.900 -0.247 0.000 1.287 73 Y CA -0.026 57.972 58.100 -0.170 0.000 1.424 73 Y CB 0.540 38.955 38.460 -0.075 0.000 1.326 73 Y HN 0.232 nan 8.280 nan 0.000 0.567 74 R N 0.956 121.281 120.500 -0.292 0.000 2.533 74 R HA 0.440 4.779 4.340 -0.002 0.000 0.288 74 R C -2.134 173.991 176.300 -0.292 0.000 1.039 74 R CA -0.761 55.164 56.100 -0.292 0.000 0.909 74 R CB 1.431 31.376 30.300 -0.591 0.000 1.195 74 R HN 0.560 nan 8.270 nan 0.000 0.438 75 Y N 2.483 122.912 120.300 0.215 0.000 2.361 75 Y HA 0.428 4.978 4.550 -0.001 0.000 0.337 75 Y C -0.664 175.401 175.900 0.276 0.000 0.965 75 Y CA -1.001 57.245 58.100 0.243 0.000 1.091 75 Y CB 1.848 40.389 38.460 0.135 0.000 1.182 75 Y HN 0.326 nan 8.280 nan 0.000 0.450 76 L N 5.728 127.177 121.223 0.376 0.000 2.276 76 L HA 0.620 4.959 4.340 -0.002 0.000 0.286 76 L C -0.996 175.975 176.870 0.167 0.000 1.024 76 L CA -0.390 54.583 54.840 0.223 0.000 0.826 76 L CB 0.088 42.163 42.059 0.026 0.000 1.211 76 L HN 0.498 nan 8.230 nan 0.000 0.422 77 I N 3.660 124.337 120.570 0.178 0.000 2.607 77 I HA 0.750 4.919 4.170 -0.002 0.000 0.305 77 I C 0.345 176.558 176.117 0.160 0.000 0.995 77 I CA -0.830 60.575 61.300 0.175 0.000 1.148 77 I CB 1.468 39.593 38.000 0.207 0.000 1.323 77 I HN 0.569 nan 8.210 nan 0.000 0.461 78 R N 3.023 123.619 120.500 0.159 0.000 2.409 78 R HA 0.671 5.009 4.340 -0.002 0.000 0.313 78 R C -0.105 176.310 176.300 0.192 0.000 0.953 78 R CA -0.820 55.366 56.100 0.142 0.000 0.849 78 R CB 0.558 30.907 30.300 0.082 0.000 1.171 78 R HN 0.770 nan 8.270 nan 0.000 0.458 79 K N 1.071 121.604 120.400 0.221 0.000 2.437 79 K HA 0.412 4.731 4.320 -0.002 0.000 0.277 79 K C 0.852 177.483 176.600 0.052 0.000 1.073 79 K CA 0.501 56.950 56.287 0.269 0.000 1.105 79 K CB -0.161 32.466 32.500 0.212 0.000 0.881 79 K HN 1.412 nan 8.250 nan 0.000 0.475 80 G N 0.000 108.673 108.800 -0.212 0.000 0.000 80 G HA2 0.000 3.959 3.960 -0.002 0.000 0.000 80 G HA3 0.000 3.959 3.960 -0.002 0.000 0.000 80 G CA 0.000 44.926 45.100 -0.289 0.000 0.000 80 G HN 0.000 nan 8.290 nan 0.000 0.000