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 1wm3_1_A DATA FIRST_RESID 17 DATA SEQUENCE HINLKVAGQD GSVVQFKIKR HTPLSKLMKA YCERQGLSMR QIRFRFDGQP DATA SEQUENCE INETDTPAQL EMEDEDTIDV FQ 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 17 H HA 0.000 nan 4.556 nan 0.000 0.000 17 H C 0.000 175.315 175.328 -0.022 0.000 0.000 17 H CA 0.000 56.039 56.048 -0.016 0.000 0.000 17 H CB 0.000 29.760 29.762 -0.003 0.000 0.000 18 I N -0.906 119.721 120.570 0.095 0.000 2.750 18 I HA 0.599 4.772 4.170 0.006 0.000 0.308 18 I C -0.612 175.543 176.117 0.063 0.000 1.016 18 I CA -0.965 60.364 61.300 0.048 0.000 1.098 18 I CB 1.979 39.973 38.000 -0.010 0.000 1.279 18 I HN 0.337 nan 8.210 nan 0.000 0.454 19 N N 5.045 123.770 118.700 0.042 0.000 2.455 19 N HA 0.576 5.320 4.740 0.006 0.000 0.280 19 N C -1.097 174.440 175.510 0.045 0.000 1.055 19 N CA -0.268 52.809 53.050 0.044 0.000 0.961 19 N CB 2.100 40.603 38.487 0.026 0.000 1.121 19 N HN 0.519 nan 8.380 nan 0.000 0.476 20 L N 1.510 122.780 121.223 0.078 0.000 2.370 20 L HA 0.487 4.831 4.340 0.006 0.000 0.266 20 L C 0.058 177.015 176.870 0.145 0.000 1.002 20 L CA -0.836 54.053 54.840 0.083 0.000 0.818 20 L CB 2.222 44.311 42.059 0.049 0.000 1.325 20 L HN 0.207 nan 8.230 nan 0.000 0.418 21 K N 1.415 121.890 120.400 0.125 0.000 2.138 21 K HA 0.632 4.955 4.320 0.006 0.000 0.263 21 K C -1.239 175.455 176.600 0.157 0.000 0.965 21 K CA -0.717 55.654 56.287 0.141 0.000 0.868 21 K CB 2.488 35.044 32.500 0.093 0.000 1.083 21 K HN 0.194 nan 8.250 nan 0.000 0.443 22 V N 2.208 122.245 119.914 0.204 0.000 2.350 22 V HA 0.412 4.536 4.120 0.006 0.000 0.285 22 V C -0.534 175.604 176.094 0.074 0.000 1.014 22 V CA -0.879 61.486 62.300 0.109 0.000 0.831 22 V CB 1.222 33.092 31.823 0.077 0.000 1.000 22 V HN 0.882 nan 8.190 nan 0.000 0.433 23 A N 3.975 126.786 122.820 -0.015 0.000 2.271 23 A HA 0.840 5.164 4.320 0.006 0.000 0.317 23 A C 0.504 178.011 177.584 -0.128 0.000 1.245 23 A CA -0.049 51.969 52.037 -0.032 0.000 0.857 23 A CB 0.965 19.947 19.000 -0.029 0.000 1.175 23 A HN 0.946 nan 8.150 nan 0.000 0.512 24 G N 0.203 108.961 108.800 -0.069 0.000 2.528 24 G HA2 0.416 4.380 3.960 0.006 0.000 0.289 24 G HA3 0.416 4.380 3.960 0.006 0.000 0.289 24 G C 0.371 175.196 174.900 -0.124 0.000 1.192 24 G CA -0.391 44.638 45.100 -0.119 0.000 0.921 24 G HN 0.782 nan 8.290 nan 0.000 0.512 25 Q N -0.446 119.269 119.800 -0.141 0.000 2.364 25 Q HA -0.097 4.246 4.340 0.006 0.000 0.207 25 Q C 1.472 177.457 176.000 -0.024 0.000 0.970 25 Q CA 1.228 56.987 55.803 -0.073 0.000 0.888 25 Q CB 0.144 28.866 28.738 -0.027 0.000 0.951 25 Q HN 0.762 nan 8.270 nan 0.000 0.469 26 D N -1.135 119.254 120.400 -0.019 0.000 2.363 26 D HA -0.010 4.634 4.640 0.006 0.000 0.226 26 D C 1.186 177.486 176.300 -0.001 0.000 1.020 26 D CA 0.916 54.914 54.000 -0.003 0.000 0.892 26 D CB 0.003 40.804 40.800 0.002 0.000 0.900 26 D HN 0.266 nan 8.370 nan 0.000 0.531 27 G N 0.262 109.058 108.800 -0.006 0.000 2.195 27 G HA2 -0.296 3.668 3.960 0.006 0.000 0.246 27 G HA3 -0.296 3.668 3.960 0.006 0.000 0.246 27 G C 0.397 175.303 174.900 0.011 0.000 0.984 27 G CA 0.361 45.462 45.100 0.001 0.000 0.633 27 G HN 0.855 nan 8.290 nan 0.000 0.525 28 S N -0.524 115.187 115.700 0.019 0.000 2.560 28 S HA 0.537 5.011 4.470 0.006 0.000 0.284 28 S C 0.013 174.647 174.600 0.056 0.000 1.327 28 S CA 0.167 58.390 58.200 0.038 0.000 1.055 28 S CB 2.228 65.460 63.200 0.053 0.000 0.868 28 S HN 1.183 nan 8.310 nan 0.000 0.506 29 V N 3.909 123.859 119.914 0.060 0.000 2.482 29 V HA 0.455 4.579 4.120 0.006 0.000 0.295 29 V C -0.451 175.695 176.094 0.087 0.000 1.026 29 V CA -0.698 61.648 62.300 0.075 0.000 0.856 29 V CB 1.548 33.399 31.823 0.047 0.000 1.001 29 V HN 0.882 nan 8.190 nan 0.000 0.424 30 V N 4.743 124.752 119.914 0.158 0.000 2.628 30 V HA 0.518 4.641 4.120 0.006 0.000 0.306 30 V C -0.280 175.858 176.094 0.072 0.000 1.045 30 V CA -0.672 61.699 62.300 0.117 0.000 0.905 30 V CB 2.034 34.032 31.823 0.291 0.000 0.997 30 V HN 0.824 nan 8.190 nan 0.000 0.436 31 Q N 2.529 122.219 119.800 -0.183 0.000 2.274 31 Q HA 0.667 5.011 4.340 0.006 0.000 0.260 31 Q C -1.665 173.957 176.000 -0.630 0.000 0.974 31 Q CA -0.319 55.374 55.803 -0.183 0.000 0.876 31 Q CB 2.626 31.286 28.738 -0.131 0.000 1.297 31 Q HN 0.621 nan 8.270 nan 0.000 0.446 32 F N 0.630 120.596 119.950 0.025 0.000 2.629 32 F HA 0.431 4.962 4.527 0.006 0.000 0.316 32 F C -0.263 175.531 175.800 -0.011 0.000 1.081 32 F CA -0.970 57.035 58.000 0.009 0.000 0.954 32 F CB 1.737 40.748 39.000 0.018 0.000 1.337 32 F HN 0.298 nan 8.300 nan 0.000 0.474 33 K N 1.905 122.393 120.400 0.147 0.000 2.371 33 K HA 0.871 5.195 4.320 0.006 0.000 0.251 33 K C -1.741 174.962 176.600 0.171 0.000 0.934 33 K CA -0.698 55.640 56.287 0.085 0.000 0.798 33 K CB 3.121 35.571 32.500 -0.084 0.000 1.204 33 K HN 0.790 nan 8.250 nan 0.000 0.427 34 I N 1.342 122.050 120.570 0.231 0.000 2.775 34 I HA 0.271 4.445 4.170 0.006 0.000 0.295 34 I C -1.343 174.843 176.117 0.115 0.000 1.287 34 I CA -0.889 60.536 61.300 0.209 0.000 1.029 34 I CB 2.335 40.371 38.000 0.061 0.000 1.282 34 I HN 0.691 nan 8.210 nan 0.000 0.426 35 K N 5.495 125.885 120.400 -0.017 0.000 2.258 35 K HA 0.319 4.643 4.320 0.006 0.000 0.264 35 K C 0.663 177.174 176.600 -0.149 0.000 1.007 35 K CA -0.415 55.763 56.287 -0.180 0.000 0.941 35 K CB 0.846 33.205 32.500 -0.236 0.000 0.966 35 K HN 0.570 nan 8.250 nan 0.000 0.480 36 R N 0.876 121.238 120.500 -0.231 0.000 2.148 36 R HA -0.091 4.253 4.340 0.006 0.000 0.227 36 R C 0.995 177.018 176.300 -0.462 0.000 1.103 36 R CA 0.987 56.864 56.100 -0.370 0.000 0.983 36 R CB -0.053 29.941 30.300 -0.509 0.000 0.874 36 R HN 0.540 nan 8.270 nan 0.000 0.451 37 H N -0.606 118.427 119.070 -0.061 0.000 2.505 37 H HA 0.211 4.773 4.556 0.009 0.000 0.286 37 H C -0.080 175.218 175.328 -0.050 0.000 1.072 37 H CA 0.041 56.058 56.048 -0.051 0.000 1.141 37 H CB 0.670 30.405 29.762 -0.045 0.000 1.550 37 H HN -0.059 nan 8.280 nan 0.000 0.547 38 T N 3.813 118.369 114.554 0.004 0.000 2.845 38 T HA 0.231 4.584 4.350 0.006 0.000 0.288 38 T C -2.385 172.297 174.700 -0.031 0.000 0.980 38 T CA -1.452 60.644 62.100 -0.008 0.000 1.071 38 T CB 1.905 70.764 68.868 -0.015 0.000 0.941 38 T HN 0.056 nan 8.240 nan 0.000 0.487 39 P HA 0.167 nan 4.420 nan 0.000 0.268 39 P C 0.659 177.908 177.300 -0.085 0.000 1.204 39 P CA -0.137 62.933 63.100 -0.051 0.000 0.768 39 P CB 0.471 32.146 31.700 -0.041 0.000 0.842 40 L N 1.948 123.102 121.223 -0.116 0.000 2.353 40 L HA -0.187 4.156 4.340 0.006 0.000 0.220 40 L C 2.240 178.972 176.870 -0.229 0.000 1.133 40 L CA 1.494 56.226 54.840 -0.180 0.000 0.798 40 L CB -0.755 41.187 42.059 -0.194 0.000 0.922 40 L HN 0.429 nan 8.230 nan 0.000 0.445 41 S N -0.458 115.140 115.700 -0.170 0.000 2.419 41 S HA -0.277 4.196 4.470 0.006 0.000 0.235 41 S C 1.937 176.445 174.600 -0.155 0.000 1.019 41 S CA 1.245 59.344 58.200 -0.168 0.000 0.982 41 S CB -0.321 62.820 63.200 -0.098 0.000 0.789 41 S HN 0.442 nan 8.310 nan 0.000 0.490 42 K N 1.254 121.581 120.400 -0.121 0.000 2.032 42 K HA -0.094 4.230 4.320 0.006 0.000 0.209 42 K C 2.239 178.753 176.600 -0.143 0.000 1.048 42 K CA 1.628 57.861 56.287 -0.090 0.000 0.927 42 K CB -0.401 32.070 32.500 -0.048 0.000 0.712 42 K HN 0.504 nan 8.250 nan 0.000 0.441 43 L N 0.590 121.668 121.223 -0.242 0.000 2.056 43 L HA -0.160 4.183 4.340 0.006 0.000 0.207 43 L C 2.404 178.935 176.870 -0.565 0.000 1.078 43 L CA 1.272 55.840 54.840 -0.454 0.000 0.749 43 L CB -0.140 41.628 42.059 -0.485 0.000 0.901 43 L HN 0.306 nan 8.230 nan 0.000 0.433 44 M N -0.441 118.813 119.600 -0.576 0.000 2.117 44 M HA -0.241 4.243 4.480 0.006 0.000 0.262 44 M C 2.261 178.434 176.300 -0.211 0.000 1.065 44 M CA 1.902 56.772 55.300 -0.716 0.000 1.114 44 M CB -0.357 31.698 32.600 -0.908 0.000 1.361 44 M HN 0.156 nan 8.290 nan 0.000 0.408 45 K N 0.394 120.712 120.400 -0.137 0.000 2.057 45 K HA -0.064 4.260 4.320 0.006 0.000 0.206 45 K C 2.130 178.748 176.600 0.030 0.000 1.050 45 K CA 1.413 57.690 56.287 -0.017 0.000 0.935 45 K CB -0.260 32.226 32.500 -0.024 0.000 0.715 45 K HN 0.288 nan 8.250 nan 0.000 0.439 46 A N 0.581 123.406 122.820 0.008 0.000 1.933 46 A HA -0.203 4.120 4.320 0.006 0.000 0.218 46 A C 2.042 179.758 177.584 0.221 0.000 1.175 46 A CA 1.238 53.346 52.037 0.117 0.000 0.628 46 A CB -0.738 18.371 19.000 0.182 0.000 0.814 46 A HN 0.430 nan 8.150 nan 0.000 0.444 47 Y N 0.097 120.401 120.300 0.008 0.000 2.145 47 Y HA -0.305 4.247 4.550 0.004 0.000 0.286 47 Y C 2.595 178.604 175.900 0.182 0.000 1.145 47 Y CA 1.812 60.017 58.100 0.175 0.000 1.148 47 Y CB -0.668 37.834 38.460 0.070 0.000 0.981 47 Y HN 0.380 nan 8.280 nan 0.000 0.507 48 C N 0.268 119.728 119.300 0.267 0.000 2.432 48 C HA -0.175 4.289 4.460 0.006 0.000 0.277 48 C C 2.657 177.674 174.990 0.044 0.000 1.249 48 C CA 1.551 60.663 59.018 0.157 0.000 1.725 48 C CB -1.118 26.740 27.740 0.197 0.000 2.028 48 C HN 0.679 nan 8.230 nan 0.000 0.477 49 E N 0.402 120.636 120.200 0.056 0.000 2.051 49 E HA -0.180 4.173 4.350 0.006 0.000 0.192 49 E C 2.423 179.027 176.600 0.007 0.000 0.991 49 E CA 1.027 57.447 56.400 0.033 0.000 0.799 49 E CB -0.015 29.712 29.700 0.045 0.000 0.748 49 E HN 0.449 nan 8.360 nan 0.000 0.449 50 R N -0.098 120.409 120.500 0.012 0.000 2.115 50 R HA -0.042 4.301 4.340 0.006 0.000 0.230 50 R C 1.837 178.084 176.300 -0.087 0.000 1.111 50 R CA 0.795 56.885 56.100 -0.017 0.000 0.976 50 R CB -0.036 30.280 30.300 0.027 0.000 0.870 50 R HN 0.299 nan 8.270 nan 0.000 0.445 51 Q N -0.671 119.027 119.800 -0.170 0.000 2.319 51 Q HA 0.139 4.483 4.340 0.006 0.000 0.202 51 Q C 0.573 176.500 176.000 -0.122 0.000 0.896 51 Q CA 0.443 56.112 55.803 -0.223 0.000 0.942 51 Q CB 0.870 29.302 28.738 -0.510 0.000 1.083 51 Q HN 0.479 nan 8.270 nan 0.000 0.510 52 G N 1.580 110.338 108.800 -0.070 0.000 2.273 52 G HA2 -0.263 3.701 3.960 0.006 0.000 0.280 52 G HA3 -0.263 3.701 3.960 0.006 0.000 0.280 52 G C -0.119 174.770 174.900 -0.018 0.000 1.047 52 G CA 0.327 45.408 45.100 -0.032 0.000 0.869 52 G HN 0.248 nan 8.290 nan 0.000 0.502 53 L N -0.633 120.585 121.223 -0.009 0.000 2.303 53 L HA 0.821 5.165 4.340 0.006 0.000 0.266 53 L C 0.517 177.422 176.870 0.059 0.000 1.011 53 L CA -0.971 53.885 54.840 0.028 0.000 0.818 53 L CB 2.183 44.272 42.059 0.050 0.000 1.326 53 L HN 0.189 nan 8.230 nan 0.000 0.435 54 S N 0.286 116.024 115.700 0.064 0.000 2.472 54 S HA 0.338 4.811 4.470 0.006 0.000 0.303 54 S C 0.879 175.536 174.600 0.094 0.000 1.099 54 S CA -0.688 57.554 58.200 0.070 0.000 1.077 54 S CB 1.192 64.421 63.200 0.047 0.000 1.031 54 S HN 0.565 nan 8.310 nan 0.000 0.487 55 M N 3.680 123.346 119.600 0.110 0.000 2.358 55 M HA -0.019 4.465 4.480 0.006 0.000 0.264 55 M C 1.758 178.110 176.300 0.088 0.000 1.064 55 M CA 1.336 56.714 55.300 0.129 0.000 1.093 55 M CB -1.116 31.557 32.600 0.121 0.000 1.401 55 M HN 0.681 nan 8.290 nan 0.000 0.440 56 R N 0.385 120.923 120.500 0.064 0.000 2.152 56 R HA -0.176 4.167 4.340 0.006 0.000 0.232 56 R C 1.880 178.205 176.300 0.042 0.000 1.117 56 R CA 1.385 57.514 56.100 0.048 0.000 0.981 56 R CB -0.180 30.142 30.300 0.037 0.000 0.870 56 R HN 0.651 nan 8.270 nan 0.000 0.451 57 Q N 0.035 119.860 119.800 0.043 0.000 2.280 57 Q HA 0.225 4.569 4.340 0.006 0.000 0.228 57 Q C 0.721 176.734 176.000 0.021 0.000 0.857 57 Q CA -0.018 55.804 55.803 0.031 0.000 0.939 57 Q CB 0.413 29.168 28.738 0.028 0.000 1.114 57 Q HN 0.319 nan 8.270 nan 0.000 0.514 58 I N -1.706 118.874 120.570 0.016 0.000 2.892 58 I HA 0.712 4.886 4.170 0.006 0.000 0.306 58 I C -1.113 174.971 176.117 -0.056 0.000 1.078 58 I CA -1.577 59.688 61.300 -0.057 0.000 1.032 58 I CB 2.051 39.964 38.000 -0.145 0.000 1.229 58 I HN -0.197 nan 8.210 nan 0.000 0.435 59 R N 3.033 123.460 120.500 -0.122 0.000 2.744 59 R HA 0.591 4.934 4.340 0.006 0.000 0.279 59 R C -1.862 174.352 176.300 -0.143 0.000 0.977 59 R CA -0.778 55.317 56.100 -0.009 0.000 0.906 59 R CB 1.658 32.013 30.300 0.092 0.000 1.197 59 R HN 0.620 nan 8.270 nan 0.000 0.463 60 F N 1.116 121.108 119.950 0.069 0.000 2.495 60 F HA 0.601 5.130 4.527 0.004 0.000 0.327 60 F C 0.684 176.550 175.800 0.110 0.000 1.103 60 F CA -0.660 57.363 58.000 0.038 0.000 0.949 60 F CB 1.772 40.740 39.000 -0.052 0.000 1.142 60 F HN 0.093 nan 8.300 nan 0.000 0.457 61 R N 2.134 122.831 120.500 0.329 0.000 2.795 61 R HA 0.561 4.904 4.340 0.006 0.000 0.275 61 R C -1.936 174.546 176.300 0.303 0.000 0.981 61 R CA -1.010 55.262 56.100 0.286 0.000 0.917 61 R CB 2.912 33.383 30.300 0.284 0.000 1.202 61 R HN 0.676 nan 8.270 nan 0.000 0.469 62 F N 2.183 122.190 119.950 0.095 0.000 2.499 62 F HA 0.157 4.686 4.527 0.002 0.000 0.333 62 F C -0.237 175.595 175.800 0.053 0.000 1.138 62 F CA -0.441 57.597 58.000 0.064 0.000 0.945 62 F CB 1.199 40.221 39.000 0.036 0.000 1.181 62 F HN 0.675 nan 8.300 nan 0.000 0.435 63 D N 4.791 124.786 120.400 -0.676 0.000 2.686 63 D HA -0.202 4.442 4.640 0.006 0.000 0.235 63 D C 1.024 177.193 176.300 -0.218 0.000 1.160 63 D CA 1.936 55.619 54.000 -0.530 0.000 0.645 63 D CB -0.976 39.331 40.800 -0.821 0.000 1.039 63 D HN 1.318 nan 8.370 nan 0.000 0.423 64 G N -0.498 108.244 108.800 -0.096 0.000 2.179 64 G HA2 -0.321 3.643 3.960 0.006 0.000 0.260 64 G HA3 -0.321 3.643 3.960 0.006 0.000 0.260 64 G C 0.073 174.963 174.900 -0.017 0.000 0.977 64 G CA 0.672 45.745 45.100 -0.046 0.000 0.641 64 G HN 0.857 nan 8.290 nan 0.000 0.533 65 Q N 0.254 120.063 119.800 0.015 0.000 2.282 65 Q HA 0.671 5.014 4.340 0.006 0.000 0.260 65 Q C -3.046 173.006 176.000 0.088 0.000 0.964 65 Q CA -2.414 53.416 55.803 0.045 0.000 0.880 65 Q CB 2.411 31.181 28.738 0.054 0.000 1.286 65 Q HN 0.180 nan 8.270 nan 0.000 0.445 66 P HA 0.107 nan 4.420 nan 0.000 0.269 66 P C -0.727 176.634 177.300 0.101 0.000 1.209 66 P CA 0.103 63.260 63.100 0.094 0.000 0.776 66 P CB 0.532 32.270 31.700 0.063 0.000 0.876 67 I N 3.047 123.689 120.570 0.120 0.000 2.315 67 I HA 0.223 4.397 4.170 0.006 0.000 0.291 67 I C 0.665 176.808 176.117 0.043 0.000 1.006 67 I CA -0.526 60.818 61.300 0.074 0.000 1.265 67 I CB 0.667 38.700 38.000 0.056 0.000 1.387 67 I HN 0.271 nan 8.210 nan 0.000 0.475 68 N N 4.606 123.319 118.700 0.022 0.000 2.458 68 N HA 0.157 4.900 4.740 0.006 0.000 0.271 68 N C 0.826 176.327 175.510 -0.015 0.000 1.210 68 N CA -0.474 52.583 53.050 0.011 0.000 0.978 68 N CB 0.981 39.477 38.487 0.014 0.000 1.206 68 N HN 0.518 nan 8.380 nan 0.000 0.536 69 E N -0.436 119.755 120.200 -0.013 0.000 2.160 69 E HA -0.160 4.194 4.350 0.006 0.000 0.195 69 E C 0.850 177.430 176.600 -0.033 0.000 0.991 69 E CA 1.488 57.871 56.400 -0.028 0.000 0.810 69 E CB 0.146 29.838 29.700 -0.014 0.000 0.742 69 E HN 0.708 nan 8.360 nan 0.000 0.466 70 T N -1.945 112.596 114.554 -0.022 0.000 3.054 70 T HA 0.069 4.422 4.350 0.006 0.000 0.255 70 T C 0.174 174.862 174.700 -0.019 0.000 1.035 70 T CA -0.496 61.593 62.100 -0.019 0.000 0.941 70 T CB 0.209 69.072 68.868 -0.009 0.000 1.026 70 T HN -0.191 nan 8.240 nan 0.000 0.533 71 D N 3.896 124.282 120.400 -0.023 0.000 2.455 71 D HA 0.248 4.892 4.640 0.006 0.000 0.241 71 D C 0.707 176.981 176.300 -0.043 0.000 1.138 71 D CA 0.606 54.593 54.000 -0.022 0.000 0.877 71 D CB 1.398 42.188 40.800 -0.017 0.000 1.187 71 D HN 0.565 nan 8.370 nan 0.000 0.451 72 T N -0.903 113.629 114.554 -0.037 0.000 2.952 72 T HA 0.442 4.796 4.350 0.006 0.000 0.286 72 T C -2.041 172.599 174.700 -0.100 0.000 1.024 72 T CA -1.966 60.099 62.100 -0.058 0.000 1.029 72 T CB 2.058 70.916 68.868 -0.016 0.000 1.094 72 T HN -0.091 nan 8.240 nan 0.000 0.515 73 P HA -0.048 nan 4.420 nan 0.000 0.215 73 P C 1.625 178.824 177.300 -0.169 0.000 1.153 73 P CA 1.570 64.554 63.100 -0.194 0.000 0.853 73 P CB -0.252 31.332 31.700 -0.194 0.000 0.788 74 A N -0.421 122.297 122.820 -0.171 0.000 1.902 74 A HA -0.256 4.067 4.320 0.006 0.000 0.217 74 A C 2.252 179.815 177.584 -0.035 0.000 1.181 74 A CA 1.590 53.550 52.037 -0.128 0.000 0.623 74 A CB -1.347 17.530 19.000 -0.205 0.000 0.818 74 A HN 0.184 nan 8.150 nan 0.000 0.443 75 Q N -0.515 119.278 119.800 -0.012 0.000 2.124 75 Q HA -0.035 4.308 4.340 0.006 0.000 0.202 75 Q C 1.512 177.522 176.000 0.018 0.000 0.977 75 Q CA 1.233 57.045 55.803 0.015 0.000 0.850 75 Q CB -0.253 28.495 28.738 0.018 0.000 0.901 75 Q HN 0.650 nan 8.270 nan 0.000 0.429 76 L N 0.451 121.668 121.223 -0.009 0.000 2.612 76 L HA 0.057 4.401 4.340 0.006 0.000 0.230 76 L C -0.211 176.695 176.870 0.060 0.000 1.140 76 L CA 0.091 54.954 54.840 0.038 0.000 0.896 76 L CB -0.119 41.944 42.059 0.007 0.000 1.065 76 L HN 0.247 nan 8.230 nan 0.000 0.447 77 E N -0.088 120.119 120.200 0.011 0.000 2.476 77 E HA -0.224 4.129 4.350 0.006 0.000 0.251 77 E C 0.023 176.634 176.600 0.019 0.000 1.130 77 E CA 0.262 56.683 56.400 0.036 0.000 0.736 77 E CB -1.146 28.610 29.700 0.094 0.000 1.298 77 E HN 0.494 nan 8.360 nan 0.000 0.400 78 M N 0.545 120.054 119.600 -0.152 0.000 2.250 78 M HA 0.262 4.746 4.480 0.006 0.000 0.344 78 M C 0.508 176.738 176.300 -0.116 0.000 1.150 78 M CA 0.641 55.785 55.300 -0.260 0.000 1.147 78 M CB 0.891 33.199 32.600 -0.487 0.000 1.498 78 M HN 0.019 nan 8.290 nan 0.000 0.461 79 E N 0.308 120.472 120.200 -0.059 0.000 2.359 79 E HA 0.226 4.580 4.350 0.006 0.000 0.266 79 E C -1.527 175.064 176.600 -0.015 0.000 0.920 79 E CA -1.005 55.381 56.400 -0.023 0.000 0.788 79 E CB 1.584 31.294 29.700 0.017 0.000 1.279 79 E HN 0.506 nan 8.360 nan 0.000 0.438 80 D N 1.669 122.065 120.400 -0.007 0.000 2.583 80 D HA -0.115 4.528 4.640 0.006 0.000 0.232 80 D C -0.116 176.196 176.300 0.020 0.000 1.128 80 D CA 1.251 55.255 54.000 0.006 0.000 0.859 80 D CB 0.323 41.129 40.800 0.010 0.000 1.169 80 D HN 0.426 nan 8.370 nan 0.000 0.481 81 E N 0.408 120.624 120.200 0.026 0.000 3.763 81 E HA -0.191 4.163 4.350 0.006 0.000 0.319 81 E C -0.478 176.157 176.600 0.057 0.000 0.804 81 E CA 0.661 57.083 56.400 0.038 0.000 1.196 81 E CB -1.433 28.287 29.700 0.033 0.000 1.607 81 E HN 0.602 nan 8.360 nan 0.000 0.431 82 D N 0.712 121.148 120.400 0.060 0.000 2.361 82 D HA 0.212 4.855 4.640 0.006 0.000 0.239 82 D C 0.288 176.663 176.300 0.125 0.000 1.200 82 D CA 0.600 54.671 54.000 0.119 0.000 0.915 82 D CB 0.584 41.462 40.800 0.129 0.000 1.170 82 D HN -0.158 nan 8.370 nan 0.000 0.444 83 T N 1.021 115.700 114.554 0.207 0.000 2.807 83 T HA 0.502 4.856 4.350 0.006 0.000 0.279 83 T C 0.297 175.158 174.700 0.268 0.000 0.993 83 T CA -0.525 61.681 62.100 0.176 0.000 0.970 83 T CB 0.709 69.650 68.868 0.122 0.000 0.950 83 T HN 0.120 nan 8.240 nan 0.000 0.441 84 I N 3.051 123.730 120.570 0.181 0.000 2.353 84 I HA 0.282 4.455 4.170 0.006 0.000 0.293 84 I C -0.052 176.108 176.117 0.072 0.000 0.992 84 I CA -0.714 60.699 61.300 0.187 0.000 1.268 84 I CB 1.023 39.090 38.000 0.111 0.000 1.387 84 I HN 0.480 nan 8.210 nan 0.000 0.478 85 D N 5.889 126.320 120.400 0.051 0.000 2.198 85 D HA 0.279 4.923 4.640 0.006 0.000 0.245 85 D C -0.604 175.458 176.300 -0.397 0.000 1.079 85 D CA -0.134 53.749 54.000 -0.195 0.000 0.854 85 D CB 2.801 43.543 40.800 -0.097 0.000 1.148 85 D HN 0.119 nan 8.370 nan 0.000 0.456 86 V N 3.385 122.889 119.914 -0.683 0.000 2.513 86 V HA 0.587 4.711 4.120 0.006 0.000 0.299 86 V C -1.318 174.215 176.094 -0.936 0.000 1.035 86 V CA -0.370 61.474 62.300 -0.760 0.000 0.889 86 V CB 0.798 32.139 31.823 -0.805 0.000 0.988 86 V HN 0.363 nan 8.190 nan 0.000 0.440 87 F N 3.612 123.427 119.950 -0.226 0.000 2.593 87 F HA 0.536 5.067 4.527 0.008 0.000 0.320 87 F C 0.302 176.028 175.800 -0.123 0.000 1.060 87 F CA -0.653 57.270 58.000 -0.128 0.000 0.940 87 F CB 1.698 40.645 39.000 -0.089 0.000 1.268 87 F HN 0.399 nan 8.300 nan 0.000 0.475 88 Q N 0.000 119.874 119.800 0.124 0.000 2.315 88 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 88 Q CA 0.000 55.840 55.803 0.061 0.000 1.022 88 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 88 Q HN 0.000 nan 8.270 nan 0.000 0.481