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 2wg5_1_E DATA FIRST_RESID 34 DATA SEQUENCE MKQLEDKVEE LLSKNYHLEN EVARLRSPPL LVGVVSDILE DGRVVVKSST DATA SEQUENCE GPKFVVNTSQ YINEEELKPG ARVALNQQTL AIVNVLP 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 34 M HA 0.000 nan 4.480 nan 0.000 0.227 34 M C 0.000 176.301 176.300 0.001 0.000 1.140 34 M CA 0.000 55.300 55.300 0.001 0.000 0.988 34 M CB 0.000 32.600 32.600 0.000 0.000 1.302 35 K N 0.919 121.320 120.400 0.001 0.000 2.296 35 K HA -0.061 4.258 4.320 -0.001 0.000 0.200 35 K C 1.551 178.152 176.600 0.001 0.000 1.048 35 K CA 1.335 57.623 56.287 0.001 0.000 0.966 35 K CB 0.174 32.674 32.500 0.000 0.000 0.754 35 K HN 0.476 nan 8.250 nan 0.000 0.466 36 Q N 0.673 120.474 119.800 0.002 0.000 2.020 36 Q HA -0.108 4.231 4.340 -0.001 0.000 0.202 36 Q C 2.192 178.194 176.000 0.003 0.000 0.982 36 Q CA 1.468 57.273 55.803 0.003 0.000 0.838 36 Q CB -0.017 28.722 28.738 0.003 0.000 0.899 36 Q HN 0.289 nan 8.270 nan 0.000 0.423 37 L N 0.401 121.626 121.223 0.003 0.000 1.990 37 L HA -0.260 4.079 4.340 -0.001 0.000 0.213 37 L C 2.269 179.141 176.870 0.003 0.000 1.072 37 L CA 1.617 56.459 54.840 0.003 0.000 0.755 37 L CB -0.449 41.612 42.059 0.003 0.000 0.889 37 L HN 0.316 nan 8.230 nan 0.000 0.432 38 E N -0.237 119.964 120.200 0.002 0.000 2.160 38 E HA -0.232 4.117 4.350 -0.001 0.000 0.195 38 E C 1.686 178.288 176.600 0.002 0.000 0.991 38 E CA 1.311 57.712 56.400 0.001 0.000 0.810 38 E CB -0.049 29.650 29.700 -0.000 0.000 0.742 38 E HN 0.483 nan 8.360 nan 0.000 0.466 39 D N 0.289 120.690 120.400 0.003 0.000 2.149 39 D HA -0.103 4.536 4.640 -0.001 0.000 0.201 39 D C 1.752 178.056 176.300 0.007 0.000 0.972 39 D CA 0.880 54.883 54.000 0.004 0.000 0.835 39 D CB -0.035 40.768 40.800 0.005 0.000 0.966 39 D HN -0.009 nan 8.370 nan 0.000 0.476 40 K N 0.453 120.858 120.400 0.008 0.000 2.057 40 K HA -0.079 4.240 4.320 -0.001 0.000 0.207 40 K C 1.899 178.506 176.600 0.012 0.000 1.049 40 K CA 0.657 56.950 56.287 0.010 0.000 0.931 40 K CB -0.074 32.432 32.500 0.009 0.000 0.714 40 K HN -0.108 nan 8.250 nan 0.000 0.440 41 V N 1.243 121.162 119.914 0.008 0.000 2.332 41 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 41 V C 2.194 178.292 176.094 0.008 0.000 1.055 41 V CA 2.146 64.450 62.300 0.008 0.000 1.038 41 V CB -0.446 31.379 31.823 0.004 0.000 0.651 41 V HN 0.441 nan 8.190 nan 0.000 0.450 42 E N 0.132 120.335 120.200 0.005 0.000 2.038 42 E HA -0.295 4.054 4.350 -0.001 0.000 0.195 42 E C 2.249 178.857 176.600 0.013 0.000 1.000 42 E CA 1.818 58.219 56.400 0.003 0.000 0.803 42 E CB -0.076 29.625 29.700 0.001 0.000 0.750 42 E HN 0.896 nan 8.360 nan 0.000 0.448 43 E N 0.354 120.567 120.200 0.020 0.000 2.106 43 E HA -0.187 4.162 4.350 -0.001 0.000 0.192 43 E C 2.170 178.798 176.600 0.045 0.000 0.984 43 E CA 0.963 57.384 56.400 0.035 0.000 0.806 43 E CB -0.422 29.297 29.700 0.031 0.000 0.750 43 E HN 0.252 nan 8.360 nan 0.000 0.458 44 L N 0.599 121.843 121.223 0.035 0.000 2.017 44 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 44 L C 2.700 179.597 176.870 0.044 0.000 1.073 44 L CA 1.134 55.997 54.840 0.038 0.000 0.745 44 L CB -0.433 41.642 42.059 0.026 0.000 0.894 44 L HN 0.221 nan 8.230 nan 0.000 0.432 45 L N -0.938 120.304 121.223 0.031 0.000 2.081 45 L HA -0.279 4.060 4.340 -0.001 0.000 0.212 45 L C 2.845 179.741 176.870 0.043 0.000 1.080 45 L CA 1.494 56.352 54.840 0.029 0.000 0.754 45 L CB -0.513 41.549 42.059 0.005 0.000 0.893 45 L HN 0.294 nan 8.230 nan 0.000 0.433 46 S N -0.224 115.502 115.700 0.044 0.000 2.355 46 S HA -0.181 4.288 4.470 -0.001 0.000 0.222 46 S C 2.017 176.719 174.600 0.169 0.000 1.031 46 S CA 1.213 59.451 58.200 0.065 0.000 0.993 46 S CB 0.003 63.259 63.200 0.093 0.000 0.859 46 S HN 0.310 nan 8.310 nan 0.000 0.453 47 K N 0.784 121.285 120.400 0.167 0.000 2.063 47 K HA -0.066 4.253 4.320 -0.001 0.000 0.208 47 K C 2.017 178.702 176.600 0.142 0.000 1.048 47 K CA 1.618 58.014 56.287 0.181 0.000 0.928 47 K CB -0.298 32.265 32.500 0.106 0.000 0.713 47 K HN 0.326 nan 8.250 nan 0.000 0.442 48 N N 0.374 119.132 118.700 0.098 0.000 2.142 48 N HA -0.176 4.563 4.740 -0.001 0.000 0.186 48 N C 1.603 177.148 175.510 0.059 0.000 1.023 48 N CA 1.009 54.099 53.050 0.066 0.000 0.852 48 N CB -0.442 38.076 38.487 0.052 0.000 0.998 48 N HN 0.262 nan 8.380 nan 0.000 0.424 49 Y N 1.007 121.269 120.300 -0.064 0.000 2.165 49 Y HA -0.229 4.320 4.550 -0.001 0.000 0.286 49 Y C 2.138 177.960 175.900 -0.129 0.000 1.155 49 Y CA 1.916 59.939 58.100 -0.127 0.000 1.164 49 Y CB -0.501 37.831 38.460 -0.214 0.000 0.978 49 Y HN 0.244 nan 8.280 nan 0.000 0.513 50 H N -0.486 118.575 119.070 -0.015 0.000 2.357 50 H HA -0.108 4.447 4.556 -0.002 0.000 0.301 50 H C 2.215 177.467 175.328 -0.127 0.000 1.082 50 H CA 1.763 57.752 56.048 -0.098 0.000 1.342 50 H CB -0.203 29.586 29.762 0.045 0.000 1.389 50 H HN 0.308 nan 8.280 nan 0.000 0.511 51 L N 0.486 121.740 121.223 0.051 0.000 2.012 51 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 51 L C 2.224 179.058 176.870 -0.060 0.000 1.073 51 L CA 1.516 56.356 54.840 -0.000 0.000 0.748 51 L CB -0.364 41.704 42.059 0.015 0.000 0.891 51 L HN 0.373 nan 8.230 nan 0.000 0.431 52 E N -0.171 119.966 120.200 -0.105 0.000 2.160 52 E HA -0.243 4.106 4.350 -0.001 0.000 0.195 52 E C 1.857 178.357 176.600 -0.168 0.000 0.991 52 E CA 1.341 57.666 56.400 -0.126 0.000 0.810 52 E CB -0.122 29.498 29.700 -0.132 0.000 0.742 52 E HN 0.425 nan 8.360 nan 0.000 0.466 53 N N 0.373 118.916 118.700 -0.261 0.000 2.171 53 N HA -0.170 4.569 4.740 -0.001 0.000 0.184 53 N C 1.702 177.143 175.510 -0.114 0.000 1.021 53 N CA 1.040 53.947 53.050 -0.239 0.000 0.854 53 N CB 0.124 38.412 38.487 -0.330 0.000 0.994 53 N HN 0.014 nan 8.380 nan 0.000 0.426 54 E N -0.155 119.997 120.200 -0.079 0.000 2.072 54 E HA -0.081 4.268 4.350 -0.001 0.000 0.191 54 E C 1.714 178.291 176.600 -0.039 0.000 0.985 54 E CA 0.817 57.192 56.400 -0.041 0.000 0.801 54 E CB -0.202 29.485 29.700 -0.022 0.000 0.750 54 E HN 0.111 nan 8.360 nan 0.000 0.452 55 V N 0.828 120.715 119.914 -0.044 0.000 2.295 55 V HA -0.288 3.831 4.120 -0.001 0.000 0.246 55 V C 2.372 178.445 176.094 -0.036 0.000 1.049 55 V CA 1.923 64.202 62.300 -0.035 0.000 1.024 55 V CB -0.965 30.838 31.823 -0.034 0.000 0.648 55 V HN 0.480 nan 8.190 nan 0.000 0.447 56 A N -0.118 122.672 122.820 -0.049 0.000 1.902 56 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 56 A C 2.348 179.913 177.584 -0.031 0.000 1.181 56 A CA 1.864 53.876 52.037 -0.041 0.000 0.623 56 A CB -0.481 18.486 19.000 -0.054 0.000 0.818 56 A HN 0.525 nan 8.150 nan 0.000 0.443 57 R N -0.606 119.874 120.500 -0.034 0.000 2.092 57 R HA 0.038 4.377 4.340 -0.001 0.000 0.231 57 R C 1.775 178.064 176.300 -0.017 0.000 1.119 57 R CA 1.340 57.426 56.100 -0.023 0.000 0.970 57 R CB -0.360 29.927 30.300 -0.022 0.000 0.864 57 R HN 0.491 nan 8.270 nan 0.000 0.440 58 L N -0.196 121.016 121.223 -0.018 0.000 2.418 58 L HA 0.041 4.380 4.340 -0.001 0.000 0.218 58 L C 1.948 178.811 176.870 -0.013 0.000 1.125 58 L CA 0.626 55.458 54.840 -0.014 0.000 0.835 58 L CB -0.036 42.014 42.059 -0.014 0.000 0.953 58 L HN 0.096 nan 8.230 nan 0.000 0.454 59 R N -0.099 120.392 120.500 -0.015 0.000 2.312 59 R HA 0.082 4.421 4.340 -0.001 0.000 0.205 59 R C 0.822 177.115 176.300 -0.012 0.000 0.904 59 R CA -0.013 56.079 56.100 -0.013 0.000 1.052 59 R CB 0.277 30.569 30.300 -0.014 0.000 1.014 59 R HN 0.273 nan 8.270 nan 0.000 0.503 60 S N 2.139 117.832 115.700 -0.012 0.000 2.533 60 S HA 0.217 4.686 4.470 -0.001 0.000 0.282 60 S C -2.241 172.354 174.600 -0.009 0.000 1.304 60 S CA -1.346 56.848 58.200 -0.010 0.000 1.063 60 S CB 0.667 63.862 63.200 -0.009 0.000 0.881 60 S HN -0.074 nan 8.310 nan 0.000 0.493 61 P HA 0.323 nan 4.420 nan 0.000 0.271 61 P C -2.052 175.243 177.300 -0.009 0.000 1.218 61 P CA -1.076 62.018 63.100 -0.010 0.000 0.780 61 P CB -0.311 31.381 31.700 -0.012 0.000 0.901 62 P HA 0.299 nan 4.420 nan 0.000 0.278 62 P C -0.940 176.352 177.300 -0.012 0.000 1.266 62 P CA -0.290 62.804 63.100 -0.009 0.000 0.807 62 P CB 0.914 32.609 31.700 -0.008 0.000 1.094 63 L N 0.327 121.545 121.223 -0.009 0.000 2.331 63 L HA 0.434 4.773 4.340 -0.001 0.000 0.275 63 L C 0.270 177.133 176.870 -0.012 0.000 1.022 63 L CA -1.269 53.563 54.840 -0.012 0.000 0.812 63 L CB 1.341 43.397 42.059 -0.006 0.000 1.257 63 L HN 0.247 nan 8.230 nan 0.000 0.435 64 L N 2.583 123.794 121.223 -0.019 0.000 2.312 64 L HA 0.457 4.796 4.340 -0.001 0.000 0.281 64 L C -0.355 176.512 176.870 -0.004 0.000 1.070 64 L CA -0.083 54.748 54.840 -0.014 0.000 0.805 64 L CB 1.662 43.703 42.059 -0.029 0.000 1.174 64 L HN 0.235 nan 8.230 nan 0.000 0.434 65 V N 5.009 124.927 119.914 0.006 0.000 2.546 65 V HA 0.832 4.951 4.120 -0.001 0.000 0.284 65 V C 0.708 176.815 176.094 0.023 0.000 1.050 65 V CA 0.263 62.570 62.300 0.012 0.000 0.981 65 V CB 0.687 32.518 31.823 0.012 0.000 0.990 65 V HN 0.995 nan 8.190 nan 0.000 0.474 66 G N 2.816 111.632 108.800 0.026 0.000 2.827 66 G HA2 0.690 4.649 3.960 -0.001 0.000 0.296 66 G HA3 0.690 4.649 3.960 -0.001 0.000 0.296 66 G C -1.751 173.168 174.900 0.032 0.000 1.362 66 G CA -0.538 44.585 45.100 0.039 0.000 0.809 66 G HN 0.543 nan 8.290 nan 0.000 0.522 67 V N 0.012 119.948 119.914 0.036 0.000 2.709 67 V HA 0.427 4.546 4.120 -0.001 0.000 0.308 67 V C 0.098 176.210 176.094 0.030 0.000 1.062 67 V CA -0.739 61.578 62.300 0.028 0.000 0.901 67 V CB 1.786 33.623 31.823 0.023 0.000 1.003 67 V HN 0.611 nan 8.190 nan 0.000 0.425 68 V N 3.380 123.309 119.914 0.025 0.000 2.599 68 V HA 0.073 4.192 4.120 -0.001 0.000 0.300 68 V C 1.346 177.452 176.094 0.021 0.000 1.034 68 V CA 1.245 63.560 62.300 0.024 0.000 1.115 68 V CB 1.243 33.078 31.823 0.020 0.000 0.934 68 V HN 1.096 nan 8.190 nan 0.000 0.485 69 S N 2.594 118.307 115.700 0.022 0.000 2.452 69 S HA 0.102 4.571 4.470 -0.001 0.000 0.225 69 S C 0.383 174.990 174.600 0.011 0.000 1.057 69 S CA 0.691 58.900 58.200 0.015 0.000 0.949 69 S CB 0.119 63.327 63.200 0.013 0.000 0.836 69 S HN 1.031 nan 8.310 nan 0.000 0.518 70 D N -0.286 120.122 120.400 0.013 0.000 2.683 70 D HA 0.204 4.843 4.640 -0.001 0.000 0.246 70 D C -1.378 174.930 176.300 0.012 0.000 1.238 70 D CA -0.609 53.397 54.000 0.010 0.000 0.759 70 D CB 0.552 41.356 40.800 0.007 0.000 1.349 70 D HN 0.153 nan 8.370 nan 0.000 0.426 71 I N 1.089 121.665 120.570 0.010 0.000 2.404 71 I HA 0.376 4.545 4.170 -0.001 0.000 0.293 71 I C 0.268 176.390 176.117 0.008 0.000 0.992 71 I CA -0.712 60.594 61.300 0.010 0.000 1.149 71 I CB 1.503 39.508 38.000 0.009 0.000 1.315 71 I HN 0.368 nan 8.210 nan 0.000 0.446 72 L N 3.671 124.900 121.223 0.009 0.000 2.360 72 L HA 0.394 4.733 4.340 -0.001 0.000 0.271 72 L C 1.785 178.658 176.870 0.005 0.000 1.057 72 L CA -0.332 54.513 54.840 0.007 0.000 0.803 72 L CB 1.005 43.069 42.059 0.008 0.000 1.207 72 L HN 0.804 nan 8.230 nan 0.000 0.445 73 E N 0.972 121.175 120.200 0.004 0.000 2.273 73 E HA -0.248 4.101 4.350 -0.001 0.000 0.198 73 E C 1.078 177.679 176.600 0.003 0.000 1.002 73 E CA 1.683 58.085 56.400 0.003 0.000 0.828 73 E CB -0.693 29.009 29.700 0.002 0.000 0.747 73 E HN 0.851 nan 8.360 nan 0.000 0.491 74 D N -2.442 117.960 120.400 0.003 0.000 2.340 74 D HA 0.286 4.925 4.640 -0.001 0.000 0.217 74 D C 1.355 177.656 176.300 0.001 0.000 1.081 74 D CA 0.698 54.699 54.000 0.002 0.000 0.842 74 D CB -0.014 40.787 40.800 0.002 0.000 0.934 74 D HN 0.797 nan 8.370 nan 0.000 0.511 75 G N 0.585 109.386 108.800 0.002 0.000 2.176 75 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.253 75 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.253 75 G C 0.263 175.164 174.900 0.002 0.000 0.979 75 G CA -0.076 45.025 45.100 0.001 0.000 0.641 75 G HN 0.462 nan 8.290 nan 0.000 0.530 76 R N -0.599 119.904 120.500 0.005 0.000 2.528 76 R HA 0.644 4.983 4.340 -0.001 0.000 0.271 76 R C -0.071 176.238 176.300 0.014 0.000 1.056 76 R CA -0.445 55.661 56.100 0.009 0.000 1.117 76 R CB 1.605 31.913 30.300 0.013 0.000 1.085 76 R HN 0.103 nan 8.270 nan 0.000 0.530 77 V N 1.993 121.919 119.914 0.020 0.000 2.680 77 V HA 0.302 4.421 4.120 -0.001 0.000 0.309 77 V C -0.373 175.743 176.094 0.038 0.000 1.052 77 V CA -0.934 61.381 62.300 0.024 0.000 0.908 77 V CB 2.126 33.962 31.823 0.021 0.000 1.001 77 V HN 0.423 nan 8.190 nan 0.000 0.431 78 V N 4.841 124.776 119.914 0.035 0.000 2.383 78 V HA 0.433 4.552 4.120 -0.001 0.000 0.275 78 V C -0.070 176.055 176.094 0.052 0.000 1.036 78 V CA -0.299 62.028 62.300 0.045 0.000 0.889 78 V CB 1.491 33.329 31.823 0.025 0.000 0.985 78 V HN 0.613 nan 8.190 nan 0.000 0.459 79 V N 4.967 124.932 119.914 0.086 0.000 2.628 79 V HA 0.444 4.563 4.120 -0.001 0.000 0.306 79 V C 0.038 176.195 176.094 0.106 0.000 1.045 79 V CA -1.032 61.322 62.300 0.090 0.000 0.905 79 V CB 2.042 33.924 31.823 0.098 0.000 0.997 79 V HN 0.824 nan 8.190 nan 0.000 0.436 80 K N 3.110 123.554 120.400 0.074 0.000 2.264 80 K HA 0.412 4.731 4.320 -0.001 0.000 0.277 80 K C 0.340 176.996 176.600 0.094 0.000 1.067 80 K CA -0.194 56.132 56.287 0.066 0.000 0.900 80 K CB 0.880 33.398 32.500 0.029 0.000 1.124 80 K HN 0.897 nan 8.250 nan 0.000 0.469 81 S N 2.215 118.008 115.700 0.155 0.000 2.592 81 S HA 0.003 4.472 4.470 -0.001 0.000 0.271 81 S C 1.205 175.861 174.600 0.093 0.000 1.326 81 S CA -0.091 58.198 58.200 0.148 0.000 1.024 81 S CB 1.494 64.838 63.200 0.241 0.000 0.921 81 S HN 0.673 nan 8.310 nan 0.000 0.527 82 S N 0.691 116.430 115.700 0.066 0.000 2.474 82 S HA -0.127 4.342 4.470 -0.001 0.000 0.235 82 S C 1.789 176.419 174.600 0.050 0.000 0.997 82 S CA 1.024 59.251 58.200 0.046 0.000 0.949 82 S CB -1.540 61.679 63.200 0.031 0.000 0.766 82 S HN 1.066 nan 8.310 nan 0.000 0.517 83 T N -2.404 112.193 114.554 0.072 0.000 3.051 83 T HA 0.408 4.757 4.350 -0.001 0.000 0.269 83 T C 1.605 176.348 174.700 0.073 0.000 1.127 83 T CA 1.231 63.376 62.100 0.075 0.000 1.107 83 T CB -0.458 68.469 68.868 0.098 0.000 0.898 83 T HN 0.985 nan 8.240 nan 0.000 0.517 84 G N 1.309 110.150 108.800 0.068 0.000 2.981 84 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.199 84 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.199 84 G C -2.420 172.479 174.900 -0.001 0.000 1.586 84 G CA -0.352 44.766 45.100 0.031 0.000 1.162 84 G HN 0.633 nan 8.290 nan 0.000 0.538 85 P HA 0.469 nan 4.420 nan 0.000 0.274 85 P C -0.486 176.655 177.300 -0.265 0.000 1.256 85 P CA 0.034 63.004 63.100 -0.216 0.000 0.795 85 P CB 0.538 31.988 31.700 -0.417 0.000 1.038 86 K N 0.615 120.774 120.400 -0.402 0.000 2.164 86 K HA 0.588 4.907 4.320 -0.001 0.000 0.258 86 K C -0.782 175.497 176.600 -0.534 0.000 0.951 86 K CA -0.302 55.823 56.287 -0.271 0.000 0.844 86 K CB 0.889 33.304 32.500 -0.142 0.000 1.099 86 K HN 0.344 nan 8.250 nan 0.000 0.435 87 F N 0.141 120.090 119.950 -0.002 0.000 2.603 87 F HA 0.335 4.861 4.527 -0.001 0.000 0.317 87 F C -0.260 175.538 175.800 -0.003 0.000 1.066 87 F CA -1.207 56.791 58.000 -0.003 0.000 0.941 87 F CB 1.545 40.543 39.000 -0.003 0.000 1.291 87 F HN 0.026 nan 8.300 nan 0.000 0.472 88 V N 3.360 123.393 119.914 0.199 0.000 2.383 88 V HA 0.627 4.746 4.120 -0.001 0.000 0.275 88 V C -0.380 175.779 176.094 0.108 0.000 1.036 88 V CA -0.606 61.762 62.300 0.113 0.000 0.889 88 V CB 1.066 32.930 31.823 0.069 0.000 0.985 88 V HN 0.623 nan 8.190 nan 0.000 0.459 89 V N 2.282 122.237 119.914 0.069 0.000 3.102 89 V HA 0.723 4.842 4.120 -0.001 0.000 0.312 89 V C -0.342 175.758 176.094 0.011 0.000 1.135 89 V CA -1.033 61.286 62.300 0.031 0.000 1.022 89 V CB 2.320 34.153 31.823 0.017 0.000 1.056 89 V HN 0.641 nan 8.190 nan 0.000 0.436 90 N N 1.380 120.075 118.700 -0.009 0.000 2.408 90 N HA 0.601 5.340 4.740 -0.001 0.000 0.260 90 N C -0.131 175.366 175.510 -0.023 0.000 1.242 90 N CA 0.298 53.337 53.050 -0.018 0.000 0.959 90 N CB 1.434 39.903 38.487 -0.029 0.000 1.201 90 N HN 1.114 nan 8.380 nan 0.000 0.511 91 T N -3.205 111.331 114.554 -0.029 0.000 2.861 91 T HA 0.329 4.678 4.350 -0.001 0.000 0.287 91 T C 0.161 174.825 174.700 -0.059 0.000 1.003 91 T CA -0.916 61.165 62.100 -0.032 0.000 0.977 91 T CB 1.377 70.234 68.868 -0.019 0.000 0.996 91 T HN 0.326 nan 8.240 nan 0.000 0.448 92 S N 1.697 117.356 115.700 -0.068 0.000 2.561 92 S HA -0.061 4.408 4.470 -0.001 0.000 0.294 92 S C 1.664 176.168 174.600 -0.159 0.000 1.294 92 S CA 0.349 58.468 58.200 -0.134 0.000 1.055 92 S CB 0.279 63.428 63.200 -0.085 0.000 0.819 92 S HN 0.948 nan 8.310 nan 0.000 0.503 93 Q N 3.269 122.893 119.800 -0.294 0.000 2.291 93 Q HA -0.142 4.197 4.340 -0.001 0.000 0.206 93 Q C 0.434 176.363 176.000 -0.118 0.000 0.976 93 Q CA 1.603 57.265 55.803 -0.235 0.000 0.875 93 Q CB -0.430 28.133 28.738 -0.293 0.000 0.927 93 Q HN 0.926 nan 8.270 nan 0.000 0.450 94 Y N 0.645 120.944 120.300 -0.001 0.000 2.502 94 Y HA 0.267 4.817 4.550 -0.001 0.000 0.295 94 Y C 0.573 176.473 175.900 0.000 0.000 1.193 94 Y CA -0.911 57.189 58.100 -0.000 0.000 1.295 94 Y CB 0.195 38.654 38.460 -0.001 0.000 1.059 94 Y HN 0.100 nan 8.280 nan 0.000 0.514 95 I N 1.438 122.072 120.570 0.107 0.000 2.342 95 I HA 0.027 4.196 4.170 -0.001 0.000 0.291 95 I C 0.254 176.402 176.117 0.052 0.000 1.010 95 I CA -0.625 60.717 61.300 0.070 0.000 1.308 95 I CB 0.830 38.851 38.000 0.035 0.000 1.400 95 I HN 0.092 nan 8.210 nan 0.000 0.488 96 N N 4.702 123.430 118.700 0.046 0.000 2.406 96 N HA -0.056 4.683 4.740 -0.001 0.000 0.274 96 N C 0.969 176.494 175.510 0.024 0.000 1.249 96 N CA 0.389 53.459 53.050 0.033 0.000 0.951 96 N CB 0.573 39.076 38.487 0.028 0.000 1.241 96 N HN 0.357 nan 8.380 nan 0.000 0.485 97 E N 2.137 122.349 120.200 0.020 0.000 2.333 97 E HA -0.185 4.164 4.350 -0.001 0.000 0.198 97 E C 1.934 178.542 176.600 0.013 0.000 1.007 97 E CA 1.366 57.774 56.400 0.014 0.000 0.845 97 E CB -0.733 28.973 29.700 0.011 0.000 0.766 97 E HN 0.879 nan 8.360 nan 0.000 0.507 98 E N 0.995 121.203 120.200 0.013 0.000 2.118 98 E HA -0.289 4.060 4.350 -0.001 0.000 0.195 98 E C 1.770 178.378 176.600 0.012 0.000 0.992 98 E CA 1.661 58.068 56.400 0.012 0.000 0.804 98 E CB -0.718 28.989 29.700 0.011 0.000 0.741 98 E HN 0.681 nan 8.360 nan 0.000 0.458 99 E N -0.817 119.391 120.200 0.014 0.000 2.274 99 E HA 0.099 4.448 4.350 -0.001 0.000 0.194 99 E C 0.367 176.975 176.600 0.013 0.000 0.996 99 E CA -0.096 56.312 56.400 0.014 0.000 0.840 99 E CB -0.044 29.665 29.700 0.016 0.000 0.772 99 E HN 0.445 nan 8.360 nan 0.000 0.491 100 L N 3.070 124.301 121.223 0.013 0.000 2.363 100 L HA 0.169 4.508 4.340 -0.001 0.000 0.286 100 L C 0.103 176.980 176.870 0.011 0.000 1.106 100 L CA 0.065 54.913 54.840 0.013 0.000 0.859 100 L CB -0.109 41.957 42.059 0.012 0.000 1.223 100 L HN 0.031 nan 8.230 nan 0.000 0.446 101 K N 3.330 123.737 120.400 0.011 0.000 2.536 101 K HA 0.635 4.955 4.320 -0.001 0.000 0.269 101 K C -3.034 173.573 176.600 0.011 0.000 0.965 101 K CA -2.214 54.079 56.287 0.010 0.000 0.860 101 K CB 1.580 34.086 32.500 0.009 0.000 1.423 101 K HN -0.063 nan 8.250 nan 0.000 0.438 102 P HA -0.067 nan 4.420 nan 0.000 0.263 102 P C 0.691 177.997 177.300 0.010 0.000 1.168 102 P CA 1.996 65.102 63.100 0.010 0.000 0.759 102 P CB 0.293 31.997 31.700 0.008 0.000 0.782 103 G N 1.626 110.433 108.800 0.011 0.000 2.284 103 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.247 103 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.247 103 G C 0.473 175.380 174.900 0.012 0.000 1.012 103 G CA 0.050 45.156 45.100 0.011 0.000 0.618 103 G HN 0.873 nan 8.290 nan 0.000 0.521 104 A N 0.566 123.393 122.820 0.012 0.000 2.520 104 A HA 0.585 4.904 4.320 -0.001 0.000 0.245 104 A C 0.746 178.339 177.584 0.015 0.000 1.072 104 A CA 0.884 52.929 52.037 0.013 0.000 0.761 104 A CB 0.143 19.151 19.000 0.013 0.000 1.004 104 A HN 0.807 nan 8.150 nan 0.000 0.499 105 R N 1.740 122.249 120.500 0.014 0.000 2.340 105 R HA 0.474 4.813 4.340 -0.001 0.000 0.300 105 R C -0.470 175.839 176.300 0.015 0.000 1.069 105 R CA -0.146 55.963 56.100 0.015 0.000 0.984 105 R CB 0.480 30.788 30.300 0.013 0.000 1.003 105 R HN 0.728 nan 8.270 nan 0.000 0.459 106 V N 0.629 120.553 119.914 0.016 0.000 3.001 106 V HA 0.908 5.027 4.120 -0.001 0.000 0.314 106 V C -0.755 175.346 176.094 0.012 0.000 1.099 106 V CA -1.156 61.153 62.300 0.015 0.000 0.989 106 V CB 1.850 33.682 31.823 0.016 0.000 1.040 106 V HN 0.856 nan 8.190 nan 0.000 0.434 107 A N 3.405 126.230 122.820 0.008 0.000 2.318 107 A HA 0.898 5.217 4.320 -0.001 0.000 0.317 107 A C -0.805 176.776 177.584 -0.004 0.000 1.159 107 A CA -0.668 51.371 52.037 0.003 0.000 0.799 107 A CB 0.903 19.907 19.000 0.006 0.000 1.194 107 A HN 0.942 nan 8.150 nan 0.000 0.479 108 L N 2.438 123.652 121.223 -0.016 0.000 2.346 108 L HA 0.416 4.755 4.340 -0.001 0.000 0.274 108 L C 0.454 177.299 176.870 -0.042 0.000 1.007 108 L CA -1.045 53.775 54.840 -0.034 0.000 0.818 108 L CB 1.600 43.627 42.059 -0.052 0.000 1.284 108 L HN 0.816 nan 8.230 nan 0.000 0.424 109 N N 2.342 121.014 118.700 -0.046 0.000 2.412 109 N HA -0.104 4.635 4.740 -0.001 0.000 0.258 109 N C 0.643 176.111 175.510 -0.070 0.000 1.236 109 N CA 0.493 53.514 53.050 -0.048 0.000 0.882 109 N CB 1.245 39.704 38.487 -0.047 0.000 1.066 109 N HN 0.768 nan 8.380 nan 0.000 0.465 110 Q N 2.207 121.972 119.800 -0.059 0.000 2.224 110 Q HA -0.152 4.187 4.340 -0.001 0.000 0.203 110 Q C 0.762 176.710 176.000 -0.087 0.000 0.970 110 Q CA 1.168 56.931 55.803 -0.068 0.000 0.865 110 Q CB 0.299 29.010 28.738 -0.044 0.000 0.922 110 Q HN 0.632 nan 8.270 nan 0.000 0.445 111 Q N -0.767 118.987 119.800 -0.076 0.000 2.200 111 Q HA -0.025 4.314 4.340 -0.001 0.000 0.197 111 Q C 2.048 177.988 176.000 -0.100 0.000 0.953 111 Q CA 1.844 57.600 55.803 -0.077 0.000 0.851 111 Q CB -0.019 28.688 28.738 -0.051 0.000 0.938 111 Q HN 0.515 nan 8.270 nan 0.000 0.488 112 T N -2.245 112.252 114.554 -0.095 0.000 3.044 112 T HA 0.213 4.562 4.350 -0.001 0.000 0.250 112 T C 1.114 175.733 174.700 -0.136 0.000 1.081 112 T CA -0.051 61.990 62.100 -0.098 0.000 1.040 112 T CB 0.056 68.883 68.868 -0.068 0.000 0.962 112 T HN 0.247 nan 8.240 nan 0.000 0.506 113 L N -0.481 120.644 121.223 -0.163 0.000 4.367 113 L HA -0.207 4.132 4.340 -0.001 0.000 0.424 113 L C 0.922 177.727 176.870 -0.108 0.000 1.152 113 L CA 0.072 54.798 54.840 -0.190 0.000 0.974 113 L CB -2.655 39.179 42.059 -0.376 0.000 2.012 113 L HN 0.579 nan 8.230 nan 0.000 0.922 114 A N 0.493 123.266 122.820 -0.077 0.000 2.462 114 A HA 0.460 4.779 4.320 -0.001 0.000 0.243 114 A C 0.484 178.045 177.584 -0.039 0.000 1.076 114 A CA -0.171 51.835 52.037 -0.051 0.000 0.773 114 A CB 0.125 19.095 19.000 -0.051 0.000 1.010 114 A HN 0.281 nan 8.150 nan 0.000 0.493 115 I N 3.243 123.798 120.570 -0.025 0.000 2.581 115 I HA 0.016 4.185 4.170 -0.001 0.000 0.285 115 I C 0.903 177.014 176.117 -0.010 0.000 1.129 115 I CA -0.011 61.282 61.300 -0.012 0.000 1.397 115 I CB 0.624 38.623 38.000 -0.002 0.000 1.399 115 I HN 0.463 nan 8.210 nan 0.000 0.537 116 V N 5.721 125.635 119.914 -0.001 0.000 2.788 116 V HA 0.081 4.200 4.120 -0.001 0.000 0.241 116 V C 0.534 176.647 176.094 0.032 0.000 1.083 116 V CA 0.839 63.148 62.300 0.014 0.000 1.103 116 V CB -0.159 31.671 31.823 0.012 0.000 0.800 116 V HN 0.764 nan 8.190 nan 0.000 0.476 117 N N -1.109 117.605 118.700 0.024 0.000 2.229 117 N HA 0.551 5.290 4.740 -0.001 0.000 0.298 117 N C -1.340 174.182 175.510 0.021 0.000 1.114 117 N CA -0.517 52.550 53.050 0.027 0.000 0.776 117 N CB 2.996 41.496 38.487 0.022 0.000 1.501 117 N HN -0.091 nan 8.380 nan 0.000 0.474 118 V N 2.429 122.357 119.914 0.022 0.000 2.432 118 V HA 0.331 4.450 4.120 -0.001 0.000 0.275 118 V C -0.028 176.076 176.094 0.016 0.000 1.043 118 V CA -0.514 61.797 62.300 0.018 0.000 0.925 118 V CB 0.651 32.485 31.823 0.018 0.000 0.985 118 V HN 0.454 nan 8.190 nan 0.000 0.466 119 L N 7.068 128.299 121.223 0.014 0.000 2.343 119 L HA 0.512 4.851 4.340 -0.001 0.000 0.275 119 L C -1.502 175.374 176.870 0.011 0.000 1.056 119 L CA -1.727 53.120 54.840 0.012 0.000 0.804 119 L CB 1.280 43.345 42.059 0.011 0.000 1.203 119 L HN 0.482 nan 8.230 nan 0.000 0.440 120 P HA 0.000 nan 4.420 nan 0.000 0.216 120 P CA 0.000 63.105 63.100 0.008 0.000 0.800 120 P CB 0.000 31.704 31.700 0.007 0.000 0.726