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_C 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 0.000 176.300 176.300 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 0.926 121.326 120.400 0.001 0.000 2.296 35 K HA -0.055 4.270 4.320 0.009 0.000 0.200 35 K C 1.541 178.142 176.600 0.001 0.000 1.048 35 K CA 1.295 57.582 56.287 0.001 0.000 0.966 35 K CB 0.185 32.685 32.500 0.000 0.000 0.754 35 K HN 0.477 nan 8.250 nan 0.000 0.466 36 Q N 0.654 120.455 119.800 0.002 0.000 2.020 36 Q HA -0.100 4.245 4.340 0.009 0.000 0.202 36 Q C 2.184 178.186 176.000 0.003 0.000 0.982 36 Q CA 1.411 57.216 55.803 0.003 0.000 0.838 36 Q CB -0.006 28.734 28.738 0.003 0.000 0.899 36 Q HN 0.288 nan 8.270 nan 0.000 0.423 37 L N 0.403 121.628 121.223 0.003 0.000 2.013 37 L HA -0.257 4.088 4.340 0.009 0.000 0.212 37 L C 2.261 179.133 176.870 0.003 0.000 1.073 37 L CA 1.596 56.438 54.840 0.003 0.000 0.753 37 L CB -0.441 41.620 42.059 0.003 0.000 0.890 37 L HN 0.313 nan 8.230 nan 0.000 0.432 38 E N -0.232 119.969 120.200 0.002 0.000 2.153 38 E HA -0.229 4.126 4.350 0.009 0.000 0.194 38 E C 1.692 178.293 176.600 0.002 0.000 0.988 38 E CA 1.301 57.702 56.400 0.001 0.000 0.811 38 E CB -0.043 29.657 29.700 -0.000 0.000 0.746 38 E HN 0.479 nan 8.360 nan 0.000 0.466 39 D N 0.306 120.708 120.400 0.003 0.000 2.149 39 D HA -0.104 4.541 4.640 0.009 0.000 0.201 39 D C 1.757 178.061 176.300 0.007 0.000 0.972 39 D CA 0.883 54.885 54.000 0.004 0.000 0.835 39 D CB -0.040 40.763 40.800 0.005 0.000 0.966 39 D HN -0.011 nan 8.370 nan 0.000 0.476 40 K N 0.483 120.888 120.400 0.008 0.000 2.057 40 K HA -0.087 4.239 4.320 0.009 0.000 0.207 40 K C 1.913 178.520 176.600 0.011 0.000 1.049 40 K CA 0.689 56.982 56.287 0.010 0.000 0.931 40 K CB -0.095 32.410 32.500 0.009 0.000 0.714 40 K HN -0.108 nan 8.250 nan 0.000 0.440 41 V N 1.253 121.172 119.914 0.008 0.000 2.332 41 V HA -0.277 3.848 4.120 0.009 0.000 0.248 41 V C 2.208 178.307 176.094 0.008 0.000 1.055 41 V CA 2.187 64.491 62.300 0.008 0.000 1.038 41 V CB -0.458 31.368 31.823 0.004 0.000 0.651 41 V HN 0.445 nan 8.190 nan 0.000 0.450 42 E N 0.085 120.288 120.200 0.005 0.000 2.038 42 E HA -0.290 4.065 4.350 0.009 0.000 0.195 42 E C 2.250 178.857 176.600 0.013 0.000 1.000 42 E CA 1.767 58.169 56.400 0.003 0.000 0.803 42 E CB -0.063 29.638 29.700 0.001 0.000 0.750 42 E HN 0.898 nan 8.360 nan 0.000 0.448 43 E N 0.304 120.516 120.200 0.020 0.000 2.106 43 E HA -0.179 4.176 4.350 0.009 0.000 0.192 43 E C 2.161 178.788 176.600 0.045 0.000 0.984 43 E CA 0.898 57.318 56.400 0.034 0.000 0.806 43 E CB -0.401 29.318 29.700 0.031 0.000 0.750 43 E HN 0.247 nan 8.360 nan 0.000 0.458 44 L N 0.624 121.867 121.223 0.034 0.000 2.017 44 L HA -0.156 4.189 4.340 0.009 0.000 0.208 44 L C 2.686 179.581 176.870 0.043 0.000 1.073 44 L CA 1.105 55.967 54.840 0.037 0.000 0.745 44 L CB -0.424 41.651 42.059 0.026 0.000 0.894 44 L HN 0.217 nan 8.230 nan 0.000 0.432 45 L N -0.931 120.310 121.223 0.030 0.000 2.081 45 L HA -0.278 4.067 4.340 0.009 0.000 0.212 45 L C 2.841 179.736 176.870 0.042 0.000 1.080 45 L CA 1.480 56.337 54.840 0.028 0.000 0.754 45 L CB -0.519 41.542 42.059 0.004 0.000 0.893 45 L HN 0.294 nan 8.230 nan 0.000 0.433 46 S N -0.218 115.508 115.700 0.042 0.000 2.355 46 S HA -0.180 4.295 4.470 0.009 0.000 0.222 46 S C 2.019 176.718 174.600 0.164 0.000 1.031 46 S CA 1.199 59.436 58.200 0.061 0.000 0.993 46 S CB 0.006 63.260 63.200 0.090 0.000 0.859 46 S HN 0.310 nan 8.310 nan 0.000 0.453 47 K N 0.795 121.296 120.400 0.167 0.000 2.063 47 K HA -0.075 4.250 4.320 0.009 0.000 0.208 47 K C 2.035 178.720 176.600 0.142 0.000 1.048 47 K CA 1.651 58.047 56.287 0.182 0.000 0.928 47 K CB -0.312 32.252 32.500 0.106 0.000 0.713 47 K HN 0.325 nan 8.250 nan 0.000 0.442 48 N N 0.366 119.124 118.700 0.097 0.000 2.142 48 N HA -0.176 4.569 4.740 0.009 0.000 0.186 48 N C 1.609 177.154 175.510 0.058 0.000 1.023 48 N CA 1.015 54.105 53.050 0.065 0.000 0.852 48 N CB -0.447 38.071 38.487 0.052 0.000 0.998 48 N HN 0.262 nan 8.380 nan 0.000 0.424 49 Y N 1.028 121.289 120.300 -0.065 0.000 2.165 49 Y HA -0.233 4.321 4.550 0.008 0.000 0.286 49 Y C 2.139 177.963 175.900 -0.127 0.000 1.155 49 Y CA 1.930 59.953 58.100 -0.128 0.000 1.164 49 Y CB -0.521 37.809 38.460 -0.216 0.000 0.978 49 Y HN 0.248 nan 8.280 nan 0.000 0.513 50 H N -0.498 118.562 119.070 -0.018 0.000 2.357 50 H HA -0.107 4.454 4.556 0.007 0.000 0.301 50 H C 2.202 177.456 175.328 -0.123 0.000 1.082 50 H CA 1.757 57.747 56.048 -0.097 0.000 1.342 50 H CB -0.185 29.603 29.762 0.044 0.000 1.389 50 H HN 0.314 nan 8.280 nan 0.000 0.511 51 L N 0.443 121.697 121.223 0.052 0.000 2.017 51 L HA -0.195 4.150 4.340 0.009 0.000 0.208 51 L C 2.207 179.042 176.870 -0.058 0.000 1.073 51 L CA 1.456 56.297 54.840 0.001 0.000 0.745 51 L CB -0.351 41.717 42.059 0.015 0.000 0.894 51 L HN 0.359 nan 8.230 nan 0.000 0.432 52 E N -0.110 120.028 120.200 -0.102 0.000 2.160 52 E HA -0.248 4.108 4.350 0.009 0.000 0.195 52 E C 1.835 178.336 176.600 -0.165 0.000 0.991 52 E CA 1.367 57.692 56.400 -0.124 0.000 0.810 52 E CB -0.131 29.491 29.700 -0.130 0.000 0.742 52 E HN 0.426 nan 8.360 nan 0.000 0.466 53 N N 0.340 118.887 118.700 -0.254 0.000 2.171 53 N HA -0.163 4.582 4.740 0.009 0.000 0.184 53 N C 1.699 177.141 175.510 -0.113 0.000 1.021 53 N CA 0.992 53.900 53.050 -0.236 0.000 0.854 53 N CB 0.135 38.425 38.487 -0.329 0.000 0.994 53 N HN 0.009 nan 8.380 nan 0.000 0.426 54 E N -0.136 120.017 120.200 -0.078 0.000 2.077 54 E HA -0.086 4.269 4.350 0.009 0.000 0.193 54 E C 1.705 178.282 176.600 -0.039 0.000 0.989 54 E CA 0.859 57.235 56.400 -0.041 0.000 0.800 54 E CB -0.210 29.477 29.700 -0.022 0.000 0.746 54 E HN 0.114 nan 8.360 nan 0.000 0.452 55 V N 0.806 120.694 119.914 -0.044 0.000 2.343 55 V HA -0.279 3.846 4.120 0.009 0.000 0.247 55 V C 2.367 178.440 176.094 -0.035 0.000 1.051 55 V CA 1.889 64.169 62.300 -0.034 0.000 1.036 55 V CB -0.944 30.859 31.823 -0.033 0.000 0.654 55 V HN 0.478 nan 8.190 nan 0.000 0.451 56 A N -0.091 122.701 122.820 -0.048 0.000 1.902 56 A HA -0.220 4.105 4.320 0.009 0.000 0.217 56 A C 2.351 179.916 177.584 -0.031 0.000 1.181 56 A CA 1.813 53.826 52.037 -0.041 0.000 0.623 56 A CB -0.468 18.500 19.000 -0.053 0.000 0.818 56 A HN 0.522 nan 8.150 nan 0.000 0.443 57 R N -0.610 119.870 120.500 -0.033 0.000 2.092 57 R HA 0.054 4.399 4.340 0.009 0.000 0.231 57 R C 1.740 178.030 176.300 -0.017 0.000 1.119 57 R CA 1.291 57.378 56.100 -0.023 0.000 0.970 57 R CB -0.341 29.946 30.300 -0.022 0.000 0.864 57 R HN 0.485 nan 8.270 nan 0.000 0.440 58 L N -0.209 121.003 121.223 -0.018 0.000 2.446 58 L HA 0.054 4.399 4.340 0.009 0.000 0.219 58 L C 1.953 178.816 176.870 -0.013 0.000 1.116 58 L CA 0.573 55.405 54.840 -0.014 0.000 0.844 58 L CB -0.026 42.025 42.059 -0.013 0.000 0.970 58 L HN 0.096 nan 8.230 nan 0.000 0.457 59 R N -0.080 120.411 120.500 -0.015 0.000 2.312 59 R HA 0.080 4.425 4.340 0.009 0.000 0.205 59 R C 0.845 177.138 176.300 -0.012 0.000 0.904 59 R CA 0.000 56.092 56.100 -0.013 0.000 1.052 59 R CB 0.284 30.576 30.300 -0.014 0.000 1.014 59 R HN 0.274 nan 8.270 nan 0.000 0.503 60 S N 2.163 117.856 115.700 -0.012 0.000 2.533 60 S HA 0.217 4.692 4.470 0.009 0.000 0.282 60 S C -2.249 172.346 174.600 -0.009 0.000 1.304 60 S CA -1.345 56.850 58.200 -0.010 0.000 1.063 60 S CB 0.672 63.867 63.200 -0.008 0.000 0.881 60 S HN -0.073 nan 8.310 nan 0.000 0.493 61 P HA 0.327 nan 4.420 nan 0.000 0.271 61 P C -2.056 175.238 177.300 -0.010 0.000 1.218 61 P CA -1.086 62.008 63.100 -0.011 0.000 0.780 61 P CB -0.296 31.396 31.700 -0.013 0.000 0.901 62 P HA 0.300 nan 4.420 nan 0.000 0.278 62 P C -0.962 176.331 177.300 -0.012 0.000 1.266 62 P CA -0.306 62.789 63.100 -0.009 0.000 0.807 62 P CB 0.948 32.643 31.700 -0.008 0.000 1.094 63 L N 0.459 121.677 121.223 -0.009 0.000 2.325 63 L HA 0.411 4.757 4.340 0.009 0.000 0.278 63 L C 0.298 177.161 176.870 -0.012 0.000 1.023 63 L CA -1.271 53.561 54.840 -0.012 0.000 0.811 63 L CB 1.329 43.384 42.059 -0.006 0.000 1.249 63 L HN 0.249 nan 8.230 nan 0.000 0.431 64 L N 2.841 124.053 121.223 -0.019 0.000 2.312 64 L HA 0.429 4.774 4.340 0.009 0.000 0.281 64 L C -0.307 176.561 176.870 -0.004 0.000 1.070 64 L CA -0.033 54.799 54.840 -0.014 0.000 0.805 64 L CB 1.634 43.676 42.059 -0.028 0.000 1.174 64 L HN 0.233 nan 8.230 nan 0.000 0.434 65 V N 5.050 124.968 119.914 0.006 0.000 2.546 65 V HA 0.815 4.940 4.120 0.009 0.000 0.284 65 V C 0.707 176.815 176.094 0.023 0.000 1.050 65 V CA 0.240 62.548 62.300 0.013 0.000 0.981 65 V CB 0.683 32.514 31.823 0.013 0.000 0.990 65 V HN 0.989 nan 8.190 nan 0.000 0.474 66 G N 2.884 111.700 108.800 0.027 0.000 2.921 66 G HA2 0.696 4.661 3.960 0.009 0.000 0.291 66 G HA3 0.696 4.661 3.960 0.009 0.000 0.291 66 G C -1.702 173.218 174.900 0.032 0.000 1.370 66 G CA -0.556 44.568 45.100 0.040 0.000 0.847 66 G HN 0.540 nan 8.290 nan 0.000 0.532 67 V N 0.064 119.999 119.914 0.036 0.000 2.588 67 V HA 0.414 4.539 4.120 0.009 0.000 0.304 67 V C 0.114 176.226 176.094 0.031 0.000 1.042 67 V CA -0.734 61.583 62.300 0.028 0.000 0.877 67 V CB 1.751 33.588 31.823 0.023 0.000 0.996 67 V HN 0.600 nan 8.190 nan 0.000 0.425 68 V N 3.445 123.374 119.914 0.025 0.000 2.599 68 V HA 0.068 4.193 4.120 0.009 0.000 0.300 68 V C 1.346 177.452 176.094 0.021 0.000 1.034 68 V CA 1.253 63.567 62.300 0.025 0.000 1.115 68 V CB 1.228 33.063 31.823 0.020 0.000 0.934 68 V HN 1.096 nan 8.190 nan 0.000 0.485 69 S N 2.554 118.267 115.700 0.022 0.000 2.452 69 S HA 0.107 4.582 4.470 0.009 0.000 0.225 69 S C 0.377 174.984 174.600 0.011 0.000 1.057 69 S CA 0.672 58.881 58.200 0.014 0.000 0.949 69 S CB 0.128 63.335 63.200 0.012 0.000 0.836 69 S HN 1.030 nan 8.310 nan 0.000 0.518 70 D N -0.261 120.147 120.400 0.013 0.000 2.683 70 D HA 0.209 4.854 4.640 0.009 0.000 0.246 70 D C -1.357 174.951 176.300 0.012 0.000 1.238 70 D CA -0.613 53.393 54.000 0.010 0.000 0.759 70 D CB 0.569 41.373 40.800 0.007 0.000 1.349 70 D HN 0.156 nan 8.370 nan 0.000 0.426 71 I N 1.015 121.591 120.570 0.010 0.000 2.441 71 I HA 0.382 4.558 4.170 0.009 0.000 0.295 71 I C 0.248 176.370 176.117 0.008 0.000 0.994 71 I CA -0.725 60.581 61.300 0.010 0.000 1.144 71 I CB 1.504 39.509 38.000 0.009 0.000 1.314 71 I HN 0.364 nan 8.210 nan 0.000 0.445 72 L N 3.579 124.807 121.223 0.009 0.000 2.360 72 L HA 0.401 4.747 4.340 0.009 0.000 0.271 72 L C 1.758 178.631 176.870 0.005 0.000 1.057 72 L CA -0.349 54.495 54.840 0.007 0.000 0.803 72 L CB 1.063 43.127 42.059 0.008 0.000 1.207 72 L HN 0.803 nan 8.230 nan 0.000 0.445 73 E N 0.939 121.142 120.200 0.004 0.000 2.273 73 E HA -0.244 4.111 4.350 0.009 0.000 0.198 73 E C 1.075 177.676 176.600 0.003 0.000 1.002 73 E CA 1.660 58.062 56.400 0.003 0.000 0.828 73 E CB -0.682 29.020 29.700 0.003 0.000 0.747 73 E HN 0.848 nan 8.360 nan 0.000 0.491 74 D N -2.451 117.950 120.400 0.003 0.000 2.340 74 D HA 0.282 4.927 4.640 0.009 0.000 0.217 74 D C 1.366 177.667 176.300 0.001 0.000 1.081 74 D CA 0.717 54.718 54.000 0.002 0.000 0.842 74 D CB 0.002 40.803 40.800 0.002 0.000 0.934 74 D HN 0.792 nan 8.370 nan 0.000 0.511 75 G N 0.587 109.389 108.800 0.002 0.000 2.176 75 G HA2 -0.305 3.660 3.960 0.009 0.000 0.253 75 G HA3 -0.305 3.660 3.960 0.009 0.000 0.253 75 G C 0.262 175.163 174.900 0.002 0.000 0.979 75 G CA -0.085 45.016 45.100 0.001 0.000 0.641 75 G HN 0.459 nan 8.290 nan 0.000 0.530 76 R N -0.566 119.937 120.500 0.005 0.000 2.500 76 R HA 0.640 4.985 4.340 0.009 0.000 0.275 76 R C -0.081 176.227 176.300 0.014 0.000 1.051 76 R CA -0.438 55.668 56.100 0.010 0.000 1.088 76 R CB 1.617 31.925 30.300 0.013 0.000 1.063 76 R HN 0.103 nan 8.270 nan 0.000 0.511 77 V N 2.061 121.987 119.914 0.020 0.000 2.680 77 V HA 0.305 4.430 4.120 0.009 0.000 0.309 77 V C -0.368 175.749 176.094 0.038 0.000 1.052 77 V CA -0.932 61.383 62.300 0.024 0.000 0.908 77 V CB 2.119 33.955 31.823 0.022 0.000 1.001 77 V HN 0.425 nan 8.190 nan 0.000 0.431 78 V N 4.836 124.771 119.914 0.035 0.000 2.383 78 V HA 0.442 4.567 4.120 0.009 0.000 0.275 78 V C -0.079 176.046 176.094 0.051 0.000 1.036 78 V CA -0.326 62.001 62.300 0.045 0.000 0.889 78 V CB 1.497 33.335 31.823 0.025 0.000 0.985 78 V HN 0.613 nan 8.190 nan 0.000 0.459 79 V N 4.922 124.887 119.914 0.085 0.000 2.628 79 V HA 0.436 4.561 4.120 0.009 0.000 0.306 79 V C 0.049 176.206 176.094 0.106 0.000 1.045 79 V CA -1.032 61.321 62.300 0.089 0.000 0.905 79 V CB 2.032 33.913 31.823 0.097 0.000 0.997 79 V HN 0.827 nan 8.190 nan 0.000 0.436 80 K N 3.171 123.615 120.400 0.073 0.000 2.264 80 K HA 0.394 4.719 4.320 0.009 0.000 0.277 80 K C 0.377 177.034 176.600 0.095 0.000 1.067 80 K CA -0.184 56.142 56.287 0.065 0.000 0.900 80 K CB 0.817 33.334 32.500 0.029 0.000 1.124 80 K HN 0.895 nan 8.250 nan 0.000 0.469 81 S N 2.262 118.057 115.700 0.159 0.000 2.585 81 S HA -0.007 4.468 4.470 0.009 0.000 0.273 81 S C 1.197 175.854 174.600 0.095 0.000 1.339 81 S CA -0.071 58.219 58.200 0.151 0.000 1.028 81 S CB 1.475 64.822 63.200 0.244 0.000 0.906 81 S HN 0.672 nan 8.310 nan 0.000 0.528 82 S N 0.752 116.491 115.700 0.066 0.000 2.474 82 S HA -0.122 4.353 4.470 0.009 0.000 0.235 82 S C 1.742 176.372 174.600 0.051 0.000 0.997 82 S CA 0.985 59.213 58.200 0.046 0.000 0.949 82 S CB -1.482 61.737 63.200 0.032 0.000 0.766 82 S HN 1.062 nan 8.310 nan 0.000 0.517 83 T N -2.598 112.000 114.554 0.073 0.000 3.072 83 T HA 0.432 4.788 4.350 0.009 0.000 0.266 83 T C 1.606 176.350 174.700 0.074 0.000 1.127 83 T CA 1.143 63.288 62.100 0.077 0.000 1.107 83 T CB -0.392 68.536 68.868 0.100 0.000 0.910 83 T HN 0.973 nan 8.240 nan 0.000 0.513 84 G N 1.336 110.177 108.800 0.070 0.000 2.905 84 G HA2 -0.084 3.881 3.960 0.009 0.000 0.199 84 G HA3 -0.084 3.881 3.960 0.009 0.000 0.199 84 G C -2.405 172.494 174.900 -0.001 0.000 1.370 84 G CA -0.353 44.766 45.100 0.031 0.000 0.966 84 G HN 0.633 nan 8.290 nan 0.000 0.522 85 P HA 0.469 nan 4.420 nan 0.000 0.273 85 P C -0.471 176.674 177.300 -0.258 0.000 1.250 85 P CA 0.047 63.016 63.100 -0.217 0.000 0.793 85 P CB 0.533 31.978 31.700 -0.425 0.000 1.011 86 K N 0.625 120.786 120.400 -0.398 0.000 2.164 86 K HA 0.583 4.908 4.320 0.009 0.000 0.258 86 K C -0.801 175.475 176.600 -0.540 0.000 0.951 86 K CA -0.309 55.818 56.287 -0.267 0.000 0.844 86 K CB 0.899 33.313 32.500 -0.143 0.000 1.099 86 K HN 0.340 nan 8.250 nan 0.000 0.435 87 F N 0.216 120.165 119.950 -0.002 0.000 2.588 87 F HA 0.327 4.860 4.527 0.009 0.000 0.314 87 F C -0.218 175.580 175.800 -0.003 0.000 1.069 87 F CA -1.207 56.791 58.000 -0.003 0.000 0.931 87 F CB 1.543 40.541 39.000 -0.003 0.000 1.260 87 F HN 0.029 nan 8.300 nan 0.000 0.465 88 V N 3.475 123.507 119.914 0.196 0.000 2.406 88 V HA 0.605 4.731 4.120 0.009 0.000 0.272 88 V C -0.335 175.825 176.094 0.109 0.000 1.043 88 V CA -0.594 61.773 62.300 0.113 0.000 0.915 88 V CB 1.013 32.877 31.823 0.069 0.000 0.988 88 V HN 0.622 nan 8.190 nan 0.000 0.466 89 V N 2.338 122.294 119.914 0.070 0.000 3.040 89 V HA 0.723 4.848 4.120 0.009 0.000 0.312 89 V C -0.313 175.788 176.094 0.011 0.000 1.115 89 V CA -1.028 61.291 62.300 0.032 0.000 0.998 89 V CB 2.307 34.140 31.823 0.018 0.000 1.042 89 V HN 0.643 nan 8.190 nan 0.000 0.433 90 N N 1.352 120.048 118.700 -0.008 0.000 2.379 90 N HA 0.604 5.350 4.740 0.009 0.000 0.260 90 N C -0.131 175.365 175.510 -0.022 0.000 1.254 90 N CA 0.304 53.343 53.050 -0.017 0.000 0.958 90 N CB 1.452 39.921 38.487 -0.029 0.000 1.208 90 N HN 1.116 nan 8.380 nan 0.000 0.532 91 T N -3.249 111.287 114.554 -0.029 0.000 2.876 91 T HA 0.332 4.687 4.350 0.009 0.000 0.289 91 T C 0.141 174.806 174.700 -0.059 0.000 1.014 91 T CA -0.910 61.171 62.100 -0.031 0.000 0.986 91 T CB 1.392 70.249 68.868 -0.018 0.000 1.021 91 T HN 0.321 nan 8.240 nan 0.000 0.458 92 S N 1.611 117.271 115.700 -0.067 0.000 2.561 92 S HA -0.052 4.423 4.470 0.009 0.000 0.294 92 S C 1.667 176.172 174.600 -0.158 0.000 1.294 92 S CA 0.320 58.440 58.200 -0.133 0.000 1.055 92 S CB 0.278 63.428 63.200 -0.083 0.000 0.819 92 S HN 0.945 nan 8.310 nan 0.000 0.503 93 Q N 3.278 122.904 119.800 -0.290 0.000 2.291 93 Q HA -0.146 4.199 4.340 0.009 0.000 0.206 93 Q C 0.379 176.311 176.000 -0.114 0.000 0.976 93 Q CA 1.621 57.285 55.803 -0.231 0.000 0.875 93 Q CB -0.434 28.131 28.738 -0.288 0.000 0.927 93 Q HN 0.927 nan 8.270 nan 0.000 0.450 94 Y N 0.612 120.911 120.300 -0.001 0.000 2.471 94 Y HA 0.280 4.831 4.550 0.002 0.000 0.286 94 Y C 0.533 176.433 175.900 0.000 0.000 1.188 94 Y CA -0.934 57.166 58.100 -0.000 0.000 1.286 94 Y CB 0.211 38.670 38.460 -0.001 0.000 1.072 94 Y HN 0.099 nan 8.280 nan 0.000 0.517 95 I N 1.417 122.051 120.570 0.106 0.000 2.342 95 I HA 0.038 4.214 4.170 0.009 0.000 0.291 95 I C 0.229 176.377 176.117 0.052 0.000 1.010 95 I CA -0.667 60.675 61.300 0.070 0.000 1.308 95 I CB 0.886 38.907 38.000 0.035 0.000 1.400 95 I HN 0.090 nan 8.210 nan 0.000 0.488 96 N N 5.598 124.326 118.700 0.047 0.000 2.406 96 N HA 0.013 4.758 4.740 0.009 0.000 0.274 96 N C 1.095 176.619 175.510 0.024 0.000 1.249 96 N CA 0.625 53.695 53.050 0.033 0.000 0.951 96 N CB 0.729 39.233 38.487 0.028 0.000 1.241 96 N HN 0.667 nan 8.380 nan 0.000 0.485 97 E N 1.803 122.015 120.200 0.020 0.000 2.333 97 E HA -0.215 4.140 4.350 0.009 0.000 0.198 97 E C 1.501 178.109 176.600 0.013 0.000 1.007 97 E CA 1.435 57.844 56.400 0.015 0.000 0.845 97 E CB -0.916 28.791 29.700 0.011 0.000 0.766 97 E HN 0.768 nan 8.360 nan 0.000 0.507 98 E N 0.490 120.698 120.200 0.014 0.000 2.118 98 E HA -0.269 4.086 4.350 0.009 0.000 0.195 98 E C 1.952 178.560 176.600 0.012 0.000 0.992 98 E CA 1.651 58.058 56.400 0.012 0.000 0.804 98 E CB -0.481 29.226 29.700 0.012 0.000 0.741 98 E HN 0.860 nan 8.360 nan 0.000 0.458 99 E N -0.407 119.801 120.200 0.014 0.000 2.274 99 E HA 0.092 4.447 4.350 0.009 0.000 0.194 99 E C 0.549 177.157 176.600 0.013 0.000 0.996 99 E CA 0.382 56.791 56.400 0.014 0.000 0.840 99 E CB -0.095 29.615 29.700 0.016 0.000 0.772 99 E HN 0.432 nan 8.360 nan 0.000 0.491 100 L N 3.071 124.302 121.223 0.014 0.000 2.363 100 L HA 0.169 4.514 4.340 0.009 0.000 0.286 100 L C 0.106 176.983 176.870 0.012 0.000 1.106 100 L CA 0.067 54.915 54.840 0.013 0.000 0.859 100 L CB -0.126 41.941 42.059 0.013 0.000 1.223 100 L HN 0.032 nan 8.230 nan 0.000 0.446 101 K N 3.318 123.725 120.400 0.012 0.000 2.536 101 K HA 0.630 4.955 4.320 0.009 0.000 0.269 101 K C -3.040 173.567 176.600 0.011 0.000 0.965 101 K CA -2.214 54.079 56.287 0.010 0.000 0.860 101 K CB 1.597 34.103 32.500 0.009 0.000 1.423 101 K HN -0.066 nan 8.250 nan 0.000 0.438 102 P HA -0.064 nan 4.420 nan 0.000 0.263 102 P C 0.688 177.994 177.300 0.010 0.000 1.175 102 P CA 1.990 65.096 63.100 0.010 0.000 0.761 102 P CB 0.295 32.000 31.700 0.008 0.000 0.794 103 G N 1.793 110.600 108.800 0.011 0.000 2.284 103 G HA2 -0.245 3.721 3.960 0.009 0.000 0.247 103 G HA3 -0.245 3.721 3.960 0.009 0.000 0.247 103 G C 0.478 175.385 174.900 0.012 0.000 1.012 103 G CA 0.037 45.143 45.100 0.011 0.000 0.618 103 G HN 0.870 nan 8.290 nan 0.000 0.521 104 A N 0.601 123.429 122.820 0.013 0.000 2.546 104 A HA 0.551 4.876 4.320 0.009 0.000 0.243 104 A C 0.767 178.360 177.584 0.015 0.000 1.063 104 A CA 0.993 53.038 52.037 0.013 0.000 0.757 104 A CB 0.099 19.107 19.000 0.014 0.000 0.991 104 A HN 0.830 nan 8.150 nan 0.000 0.503 105 R N 1.781 122.290 120.500 0.014 0.000 2.340 105 R HA 0.471 4.817 4.340 0.009 0.000 0.300 105 R C -0.484 175.825 176.300 0.015 0.000 1.069 105 R CA -0.131 55.978 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 0.740 nan 8.270 nan 0.000 0.459 106 V N 0.671 120.595 119.914 0.017 0.000 3.001 106 V HA 0.906 5.031 4.120 0.009 0.000 0.314 106 V C -0.769 175.332 176.094 0.012 0.000 1.099 106 V CA -1.142 61.167 62.300 0.015 0.000 0.989 106 V CB 1.851 33.684 31.823 0.016 0.000 1.040 106 V HN 0.858 nan 8.190 nan 0.000 0.434 107 A N 3.741 126.566 122.820 0.009 0.000 2.331 107 A HA 0.904 5.229 4.320 0.009 0.000 0.320 107 A C -0.805 176.777 177.584 -0.004 0.000 1.138 107 A CA -0.681 51.358 52.037 0.003 0.000 0.790 107 A CB 0.963 19.966 19.000 0.006 0.000 1.206 107 A HN 0.954 nan 8.150 nan 0.000 0.470 108 L N 2.454 123.668 121.223 -0.015 0.000 2.346 108 L HA 0.412 4.757 4.340 0.009 0.000 0.276 108 L C 0.448 177.293 176.870 -0.042 0.000 1.006 108 L CA -1.035 53.785 54.840 -0.033 0.000 0.817 108 L CB 1.612 43.639 42.059 -0.052 0.000 1.272 108 L HN 0.820 nan 8.230 nan 0.000 0.421 109 N N 2.360 121.033 118.700 -0.046 0.000 2.412 109 N HA -0.107 4.638 4.740 0.009 0.000 0.258 109 N C 0.655 176.123 175.510 -0.070 0.000 1.236 109 N CA 0.499 53.520 53.050 -0.048 0.000 0.882 109 N CB 1.227 39.685 38.487 -0.048 0.000 1.066 109 N HN 0.766 nan 8.380 nan 0.000 0.465 110 Q N 2.194 121.959 119.800 -0.059 0.000 2.167 110 Q HA -0.156 4.189 4.340 0.009 0.000 0.202 110 Q C 0.808 176.755 176.000 -0.088 0.000 0.970 110 Q CA 1.175 56.937 55.803 -0.069 0.000 0.855 110 Q CB 0.292 29.003 28.738 -0.045 0.000 0.911 110 Q HN 0.630 nan 8.270 nan 0.000 0.438 111 Q N -0.731 119.023 119.800 -0.076 0.000 2.134 111 Q HA -0.035 4.310 4.340 0.009 0.000 0.195 111 Q C 2.095 178.034 176.000 -0.102 0.000 0.958 111 Q CA 1.892 57.649 55.803 -0.078 0.000 0.840 111 Q CB -0.137 28.570 28.738 -0.052 0.000 0.918 111 Q HN 0.526 nan 8.270 nan 0.000 0.467 112 T N -2.213 112.283 114.554 -0.096 0.000 3.044 112 T HA 0.199 4.554 4.350 0.009 0.000 0.250 112 T C 1.119 175.736 174.700 -0.138 0.000 1.081 112 T CA -0.002 62.039 62.100 -0.098 0.000 1.040 112 T CB 0.065 68.892 68.868 -0.068 0.000 0.962 112 T HN 0.256 nan 8.240 nan 0.000 0.506 113 L N -0.487 120.638 121.223 -0.163 0.000 4.367 113 L HA -0.195 4.150 4.340 0.009 0.000 0.424 113 L C 0.858 177.664 176.870 -0.107 0.000 1.152 113 L CA 0.030 54.756 54.840 -0.189 0.000 0.974 113 L CB -2.662 39.171 42.059 -0.376 0.000 2.012 113 L HN 0.580 nan 8.230 nan 0.000 0.922 114 A N 0.496 123.270 122.820 -0.077 0.000 2.462 114 A HA 0.486 4.811 4.320 0.009 0.000 0.243 114 A C 0.480 178.041 177.584 -0.039 0.000 1.076 114 A CA -0.203 51.803 52.037 -0.051 0.000 0.773 114 A CB 0.159 19.128 19.000 -0.051 0.000 1.010 114 A HN 0.282 nan 8.150 nan 0.000 0.493 115 I N 3.225 123.780 120.570 -0.025 0.000 2.581 115 I HA 0.014 4.190 4.170 0.009 0.000 0.285 115 I C 0.892 177.003 176.117 -0.010 0.000 1.129 115 I CA 0.005 61.298 61.300 -0.012 0.000 1.397 115 I CB 0.647 38.646 38.000 -0.001 0.000 1.399 115 I HN 0.462 nan 8.210 nan 0.000 0.537 116 V N 5.736 125.650 119.914 -0.001 0.000 2.788 116 V HA 0.086 4.211 4.120 0.009 0.000 0.241 116 V C 0.498 176.611 176.094 0.033 0.000 1.083 116 V CA 0.823 63.131 62.300 0.014 0.000 1.103 116 V CB -0.128 31.702 31.823 0.012 0.000 0.800 116 V HN 0.769 nan 8.190 nan 0.000 0.476 117 N N -1.118 117.596 118.700 0.024 0.000 2.229 117 N HA 0.551 5.297 4.740 0.009 0.000 0.298 117 N C -1.333 174.189 175.510 0.021 0.000 1.114 117 N CA -0.513 52.553 53.050 0.027 0.000 0.776 117 N CB 2.986 41.486 38.487 0.023 0.000 1.501 117 N HN -0.095 nan 8.380 nan 0.000 0.474 118 V N 2.391 122.318 119.914 0.023 0.000 2.432 118 V HA 0.337 4.463 4.120 0.009 0.000 0.275 118 V C -0.024 176.080 176.094 0.016 0.000 1.043 118 V CA -0.515 61.796 62.300 0.018 0.000 0.925 118 V CB 0.677 32.511 31.823 0.019 0.000 0.985 118 V HN 0.456 nan 8.190 nan 0.000 0.466 119 L N 6.915 128.146 121.223 0.014 0.000 2.334 119 L HA 0.519 4.864 4.340 0.009 0.000 0.275 119 L C -1.522 175.355 176.870 0.011 0.000 1.036 119 L CA -1.733 53.114 54.840 0.012 0.000 0.807 119 L CB 1.375 43.440 42.059 0.011 0.000 1.231 119 L HN 0.485 nan 8.230 nan 0.000 0.438 120 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