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 2qrr_1_B DATA FIRST_RESID 1 DATA SEQUENCE LSIPEDYQAR LQPNRVEGSY PLVRXEFTGA TVDAPLXSQI SRKYNIDVSI DATA SEQUENCE LSSDLDYAGG VKFGXXVAEL FGNEQDDSAA IEYLRENNVK VEVLGYVL 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.870 176.870 0.000 0.000 1.165 1 L CA 0.000 54.842 54.840 0.003 0.000 0.813 1 L CB 0.000 42.061 42.059 0.004 0.000 0.961 2 S N 1.114 116.815 115.700 0.001 0.000 2.592 2 S HA 0.667 5.138 4.470 0.002 0.000 0.271 2 S C -0.281 174.317 174.600 -0.003 0.000 1.326 2 S CA -0.252 57.950 58.200 0.003 0.000 1.024 2 S CB 1.601 64.805 63.200 0.007 0.000 0.921 2 S HN 0.130 nan 8.310 nan 0.000 0.527 3 I N 2.726 123.299 120.570 0.005 0.000 2.533 3 I HA 0.430 4.601 4.170 0.002 0.000 0.290 3 I C -2.499 173.641 176.117 0.039 0.000 1.056 3 I CA -2.353 58.950 61.300 0.004 0.000 1.057 3 I CB 1.537 39.542 38.000 0.008 0.000 1.240 3 I HN 0.540 nan 8.210 nan 0.000 0.423 4 P HA 0.046 nan 4.420 nan 0.000 0.265 4 P C 0.779 178.160 177.300 0.135 0.000 1.187 4 P CA 0.004 63.168 63.100 0.107 0.000 0.766 4 P CB 0.861 32.663 31.700 0.169 0.000 0.820 5 E N 1.559 121.815 120.200 0.093 0.000 2.265 5 E HA -0.159 4.192 4.350 0.002 0.000 0.196 5 E C 0.708 177.346 176.600 0.064 0.000 0.996 5 E CA 1.253 57.695 56.400 0.069 0.000 0.832 5 E CB -0.051 29.676 29.700 0.045 0.000 0.756 5 E HN 0.501 nan 8.360 nan 0.000 0.491 6 D N -0.824 119.620 120.400 0.073 0.000 2.240 6 D HA -0.073 4.568 4.640 0.002 0.000 0.206 6 D C 1.772 178.043 176.300 -0.048 0.000 0.963 6 D CA 0.473 54.471 54.000 -0.004 0.000 0.863 6 D CB -0.371 40.401 40.800 -0.047 0.000 0.973 6 D HN 0.259 nan 8.370 nan 0.000 0.501 7 Y N 1.641 121.955 120.300 0.024 0.000 2.163 7 Y HA -0.138 4.413 4.550 0.002 0.000 0.288 7 Y C 2.763 178.674 175.900 0.017 0.000 1.136 7 Y CA 1.164 59.278 58.100 0.023 0.000 1.147 7 Y CB -0.238 38.233 38.460 0.019 0.000 0.987 7 Y HN -0.076 nan 8.280 nan 0.000 0.509 8 Q N -0.191 119.707 119.800 0.163 0.000 2.096 8 Q HA -0.285 4.056 4.340 0.002 0.000 0.208 8 Q C 2.420 178.456 176.000 0.060 0.000 0.993 8 Q CA 1.861 57.719 55.803 0.091 0.000 0.862 8 Q CB -0.353 28.425 28.738 0.067 0.000 0.915 8 Q HN 0.531 nan 8.270 nan 0.000 0.416 9 A N 0.379 123.224 122.820 0.042 0.000 2.019 9 A HA -0.164 4.157 4.320 0.002 0.000 0.219 9 A C 1.781 179.376 177.584 0.018 0.000 1.164 9 A CA 1.382 53.431 52.037 0.022 0.000 0.644 9 A CB -0.244 18.761 19.000 0.008 0.000 0.805 9 A HN 0.289 nan 8.150 nan 0.000 0.449 10 R N -1.738 118.770 120.500 0.015 0.000 2.317 10 R HA 0.264 4.605 4.340 0.002 0.000 0.208 10 R C -0.306 176.025 176.300 0.051 0.000 0.914 10 R CA -0.311 55.798 56.100 0.014 0.000 1.060 10 R CB -0.023 30.258 30.300 -0.031 0.000 1.015 10 R HN 0.387 nan 8.270 nan 0.000 0.498 11 L N 2.189 123.450 121.223 0.064 0.000 2.290 11 L HA 0.124 4.465 4.340 0.002 0.000 0.284 11 L C -0.520 176.390 176.870 0.066 0.000 1.078 11 L CA 0.184 55.068 54.840 0.073 0.000 0.815 11 L CB 0.863 42.963 42.059 0.068 0.000 1.162 11 L HN 0.011 nan 8.230 nan 0.000 0.435 12 Q N 6.475 126.330 119.800 0.092 0.000 2.306 12 Q HA 0.415 4.756 4.340 0.002 0.000 0.265 12 Q C -2.065 174.021 176.000 0.142 0.000 1.022 12 Q CA -1.945 53.918 55.803 0.099 0.000 0.853 12 Q CB 1.337 30.137 28.738 0.103 0.000 1.327 12 Q HN 0.437 nan 8.270 nan 0.000 0.449 13 P HA -0.140 nan 4.420 nan 0.000 0.218 13 P C -0.244 177.183 177.300 0.212 0.000 1.149 13 P CA 1.255 64.430 63.100 0.125 0.000 0.817 13 P CB 0.497 32.238 31.700 0.068 0.000 0.785 14 N N -0.375 118.408 118.700 0.137 0.000 2.328 14 N HA 0.199 4.940 4.740 0.002 0.000 0.299 14 N C -0.302 175.049 175.510 -0.264 0.000 1.179 14 N CA -0.742 52.297 53.050 -0.017 0.000 0.793 14 N CB 1.857 40.303 38.487 -0.068 0.000 1.366 14 N HN -0.110 nan 8.380 nan 0.000 0.493 15 R N 1.438 121.463 120.500 -0.791 0.000 2.296 15 R HA 0.232 4.573 4.340 0.002 0.000 0.323 15 R C -0.109 175.963 176.300 -0.380 0.000 1.067 15 R CA -0.274 55.288 56.100 -0.897 0.000 0.946 15 R CB -0.024 29.622 30.300 -1.090 0.000 0.991 15 R HN 0.471 nan 8.270 nan 0.000 0.448 16 V N 0.817 120.582 119.914 -0.248 0.000 3.234 16 V HA 0.459 4.580 4.120 0.002 0.000 0.317 16 V C -0.195 175.804 176.094 -0.158 0.000 1.147 16 V CA -1.145 61.060 62.300 -0.158 0.000 1.037 16 V CB 1.494 33.261 31.823 -0.094 0.000 1.148 16 V HN 0.602 nan 8.190 nan 0.000 0.455 17 E N 0.971 121.102 120.200 -0.115 0.000 2.465 17 E HA 0.403 4.754 4.350 0.002 0.000 0.260 17 E C 1.139 177.670 176.600 -0.114 0.000 0.980 17 E CA 1.600 57.937 56.400 -0.106 0.000 0.927 17 E CB 0.122 29.784 29.700 -0.064 0.000 0.934 17 E HN 1.700 nan 8.360 nan 0.000 0.459 18 G N 3.103 111.806 108.800 -0.161 0.000 2.168 18 G HA2 -0.289 3.672 3.960 0.002 0.000 0.263 18 G HA3 -0.289 3.672 3.960 0.002 0.000 0.263 18 G C 0.219 174.942 174.900 -0.295 0.000 0.977 18 G CA 0.675 45.678 45.100 -0.161 0.000 0.659 18 G HN 0.923 nan 8.290 nan 0.000 0.533 19 S N -0.778 114.695 115.700 -0.379 0.000 2.651 19 S HA 0.863 5.334 4.470 0.002 0.000 0.291 19 S C -0.593 173.641 174.600 -0.608 0.000 1.141 19 S CA -0.782 57.240 58.200 -0.297 0.000 1.027 19 S CB 2.014 65.178 63.200 -0.059 0.000 1.043 19 S HN 0.560 nan 8.310 nan 0.000 0.530 20 Y N 0.061 120.384 120.300 0.038 0.000 2.524 20 Y HA 0.555 5.106 4.550 0.002 0.000 0.347 20 Y C -2.561 173.318 175.900 -0.035 0.000 1.005 20 Y CA -2.478 55.590 58.100 -0.053 0.000 1.025 20 Y CB 1.885 40.084 38.460 -0.435 0.000 1.275 20 Y HN 0.513 nan 8.280 nan 0.000 0.460 21 P HA 0.100 nan 4.420 nan 0.000 0.271 21 P C -0.974 176.211 177.300 -0.192 0.000 1.216 21 P CA -0.109 62.853 63.100 -0.230 0.000 0.776 21 P CB 1.297 32.893 31.700 -0.175 0.000 0.881 22 L N 4.981 126.056 121.223 -0.247 0.000 2.287 22 L HA 0.446 4.787 4.340 0.002 0.000 0.287 22 L C -0.413 176.358 176.870 -0.165 0.000 1.022 22 L CA -0.673 54.071 54.840 -0.161 0.000 0.814 22 L CB 1.371 43.366 42.059 -0.108 0.000 1.217 22 L HN 0.253 nan 8.230 nan 0.000 0.420 23 V N 3.058 122.902 119.914 -0.117 0.000 2.815 23 V HA 0.742 4.863 4.120 0.002 0.000 0.314 23 V C -0.392 175.664 176.094 -0.063 0.000 1.064 23 V CA -0.838 61.406 62.300 -0.093 0.000 0.952 23 V CB 1.743 33.524 31.823 -0.071 0.000 1.020 23 V HN 0.978 nan 8.190 nan 0.000 0.439 27 F N 1.471 121.445 119.950 0.040 0.000 2.458 27 F HA 0.513 5.040 4.527 0.001 0.000 0.336 27 F C 0.855 176.708 175.800 0.088 0.000 1.114 27 F CA -0.265 57.767 58.000 0.053 0.000 0.987 27 F CB 2.013 41.043 39.000 0.051 0.000 1.130 27 F HN 0.371 nan 8.300 nan 0.000 0.458 28 T N -1.592 113.079 114.554 0.195 0.000 2.716 28 T HA 0.481 4.832 4.350 0.002 0.000 0.286 28 T C 0.964 175.733 174.700 0.116 0.000 1.052 28 T CA -0.347 61.841 62.100 0.146 0.000 1.024 28 T CB 1.297 70.198 68.868 0.056 0.000 1.349 28 T HN 0.568 nan 8.240 nan 0.000 0.525 29 G N -0.533 108.300 108.800 0.055 0.000 2.625 29 G HA2 0.236 4.197 3.960 0.002 0.000 0.214 29 G HA3 0.236 4.197 3.960 0.002 0.000 0.214 29 G C 1.365 176.279 174.900 0.024 0.000 1.132 29 G CA 0.590 45.709 45.100 0.031 0.000 0.782 29 G HN 1.106 nan 8.290 nan 0.000 0.538 30 A N -0.026 122.804 122.820 0.016 0.000 2.072 30 A HA 0.244 4.565 4.320 0.002 0.000 0.216 30 A C 1.497 179.084 177.584 0.006 0.000 1.156 30 A CA 0.681 52.719 52.037 0.002 0.000 0.701 30 A CB -0.207 18.785 19.000 -0.013 0.000 0.816 30 A HN 0.225 nan 8.150 nan 0.000 0.458 31 T N 1.008 115.578 114.554 0.027 0.000 2.916 31 T HA 0.330 4.681 4.350 0.002 0.000 0.303 31 T C 0.264 174.995 174.700 0.051 0.000 1.025 31 T CA -0.247 61.869 62.100 0.027 0.000 1.142 31 T CB 1.072 69.992 68.868 0.086 0.000 0.947 31 T HN 0.068 nan 8.240 nan 0.000 0.544 32 V N 3.244 123.172 119.914 0.024 0.000 2.694 32 V HA -0.016 4.105 4.120 0.002 0.000 0.306 32 V C 0.934 177.075 176.094 0.078 0.000 1.054 32 V CA -0.163 62.156 62.300 0.032 0.000 1.161 32 V CB 0.500 32.319 31.823 -0.007 0.000 0.916 32 V HN 0.841 nan 8.190 nan 0.000 0.490 33 D N 4.104 124.550 120.400 0.077 0.000 2.455 33 D HA 0.481 5.122 4.640 0.002 0.000 0.234 33 D C -0.060 176.292 176.300 0.088 0.000 1.224 33 D CA 0.456 54.513 54.000 0.095 0.000 0.999 33 D CB 0.059 40.911 40.800 0.086 0.000 1.072 33 D HN 0.820 nan 8.370 nan 0.000 0.514 34 A N 3.872 126.755 122.820 0.105 0.000 2.604 34 A HA 0.577 4.898 4.320 0.002 0.000 0.295 34 A C -2.715 174.939 177.584 0.117 0.000 1.067 34 A CA -1.182 50.917 52.037 0.104 0.000 0.683 34 A CB 1.586 20.653 19.000 0.111 0.000 1.281 34 A HN 0.359 nan 8.150 nan 0.000 0.407 35 P HA 0.328 nan 4.420 nan 0.000 0.244 35 P C -0.258 177.127 177.300 0.141 0.000 1.769 35 P CA 0.086 63.242 63.100 0.094 0.000 1.102 35 P CB -0.316 31.421 31.700 0.062 0.000 1.937 39 Q N 1.603 121.449 119.800 0.077 0.000 2.061 39 Q HA -0.060 4.281 4.340 0.002 0.000 0.204 39 Q C 2.203 178.180 176.000 -0.038 0.000 0.984 39 Q CA 2.095 57.916 55.803 0.030 0.000 0.846 39 Q CB -0.487 28.323 28.738 0.120 0.000 0.902 39 Q HN 0.825 nan 8.270 nan 0.000 0.421 40 I N -2.305 118.309 120.570 0.074 0.000 2.546 40 I HA -0.103 4.068 4.170 0.002 0.000 0.255 40 I C 1.907 178.093 176.117 0.114 0.000 1.163 40 I CA 0.907 62.296 61.300 0.148 0.000 1.457 40 I CB -0.221 37.930 38.000 0.252 0.000 1.092 40 I HN -0.083 nan 8.210 nan 0.000 0.434 41 S N 1.282 117.028 115.700 0.077 0.000 2.383 41 S HA -0.119 4.352 4.470 0.002 0.000 0.229 41 S C 2.113 176.722 174.600 0.016 0.000 1.030 41 S CA 1.516 59.750 58.200 0.056 0.000 1.002 41 S CB -0.314 62.914 63.200 0.046 0.000 0.829 41 S HN 0.530 nan 8.310 nan 0.000 0.467 42 R N 0.814 121.298 120.500 -0.026 0.000 2.052 42 R HA 0.128 4.469 4.340 0.002 0.000 0.224 42 R C 2.504 178.721 176.300 -0.139 0.000 1.149 42 R CA 0.869 56.929 56.100 -0.066 0.000 0.962 42 R CB -0.250 30.008 30.300 -0.071 0.000 0.856 42 R HN 0.233 nan 8.270 nan 0.000 0.433 43 K N -0.072 120.168 120.400 -0.266 0.000 2.147 43 K HA -0.149 4.172 4.320 0.002 0.000 0.205 43 K C 0.563 176.774 176.600 -0.649 0.000 1.049 43 K CA 1.471 57.431 56.287 -0.545 0.000 0.936 43 K CB 0.195 32.191 32.500 -0.841 0.000 0.722 43 K HN 0.191 nan 8.250 nan 0.000 0.446 44 Y N -0.550 119.704 120.300 -0.077 0.000 2.588 44 Y HA 0.217 4.770 4.550 0.004 0.000 0.247 44 Y C -0.083 175.815 175.900 -0.003 0.000 1.157 44 Y CA -0.670 57.406 58.100 -0.039 0.000 1.215 44 Y CB 0.281 38.717 38.460 -0.039 0.000 1.245 44 Y HN 0.092 nan 8.280 nan 0.000 0.534 45 N N 1.299 120.044 118.700 0.075 0.000 2.725 45 N HA -0.171 4.570 4.740 0.002 0.000 0.251 45 N C -1.208 174.365 175.510 0.104 0.000 1.031 45 N CA 0.307 53.398 53.050 0.068 0.000 0.720 45 N CB -0.936 37.585 38.487 0.057 0.000 0.930 45 N HN 0.138 nan 8.380 nan 0.000 0.543 46 I N 0.238 120.880 120.570 0.120 0.000 2.392 46 I HA 0.239 4.410 4.170 0.002 0.000 0.295 46 I C 0.260 176.445 176.117 0.114 0.000 0.985 46 I CA -0.358 61.023 61.300 0.134 0.000 1.221 46 I CB 1.407 39.493 38.000 0.144 0.000 1.366 46 I HN 0.085 nan 8.210 nan 0.000 0.467 47 D N 5.662 126.143 120.400 0.136 0.000 2.359 47 D HA 0.216 4.857 4.640 0.002 0.000 0.230 47 D C -0.309 176.096 176.300 0.174 0.000 1.118 47 D CA -0.182 53.889 54.000 0.119 0.000 0.844 47 D CB 1.804 42.645 40.800 0.068 0.000 1.059 47 D HN 0.057 nan 8.370 nan 0.000 0.493 48 V N 2.513 122.500 119.914 0.122 0.000 2.372 48 V HA 0.102 4.223 4.120 0.002 0.000 0.261 48 V C 0.735 176.898 176.094 0.115 0.000 1.055 48 V CA -0.305 62.065 62.300 0.116 0.000 0.930 48 V CB 0.937 32.815 31.823 0.090 0.000 1.031 48 V HN 0.435 nan 8.190 nan 0.000 0.479 49 S N 6.935 122.734 115.700 0.166 0.000 2.415 49 S HA 0.514 4.985 4.470 0.002 0.000 0.313 49 S C -0.265 174.382 174.600 0.078 0.000 1.067 49 S CA -0.623 57.672 58.200 0.157 0.000 1.099 49 S CB -0.143 63.258 63.200 0.335 0.000 0.991 49 S HN 0.548 nan 8.310 nan 0.000 0.491 50 I N 6.567 127.161 120.570 0.040 0.000 2.396 50 I HA 0.138 4.309 4.170 0.002 0.000 0.289 50 I C 1.012 177.114 176.117 -0.025 0.000 1.056 50 I CA -0.265 61.038 61.300 0.004 0.000 1.365 50 I CB 1.024 39.024 38.000 0.001 0.000 1.407 50 I HN 0.646 nan 8.210 nan 0.000 0.509 51 L N 4.622 125.799 121.223 -0.077 0.000 2.200 51 L HA 0.133 4.474 4.340 0.002 0.000 0.200 51 L C 0.839 177.662 176.870 -0.079 0.000 1.072 51 L CA 0.557 55.322 54.840 -0.125 0.000 0.787 51 L CB -0.214 41.670 42.059 -0.291 0.000 0.957 51 L HN 0.760 nan 8.230 nan 0.000 0.459 52 S N -1.075 114.585 115.700 -0.067 0.000 2.625 52 S HA 0.714 5.185 4.470 0.002 0.000 0.271 52 S C -0.668 173.912 174.600 -0.033 0.000 1.161 52 S CA -0.306 57.867 58.200 -0.045 0.000 0.820 52 S CB 2.303 65.476 63.200 -0.045 0.000 1.137 52 S HN 0.200 nan 8.310 nan 0.000 0.470 53 S N -0.527 115.154 115.700 -0.032 0.000 2.611 53 S HA 0.692 5.163 4.470 0.002 0.000 0.268 53 S C -2.037 172.539 174.600 -0.041 0.000 1.156 53 S CA -0.258 57.921 58.200 -0.034 0.000 0.817 53 S CB 1.461 64.627 63.200 -0.056 0.000 1.122 53 S HN 1.127 nan 8.310 nan 0.000 0.466 54 D N -0.041 120.329 120.400 -0.051 0.000 2.822 54 D HA 0.224 4.865 4.640 0.002 0.000 0.327 54 D C -0.370 175.852 176.300 -0.129 0.000 1.577 54 D CA -0.351 53.609 54.000 -0.066 0.000 0.785 54 D CB -0.744 40.036 40.800 -0.032 0.000 1.199 54 D HN 0.511 nan 8.370 nan 0.000 0.443 55 L N 0.537 121.664 121.223 -0.160 0.000 2.453 55 L HA 0.352 4.693 4.340 0.002 0.000 0.272 55 L C 0.239 176.917 176.870 -0.321 0.000 1.182 55 L CA 0.471 55.158 54.840 -0.255 0.000 0.858 55 L CB 0.568 42.469 42.059 -0.263 0.000 1.120 55 L HN 0.063 nan 8.230 nan 0.000 0.474 56 D N 1.334 121.390 120.400 -0.574 0.000 2.523 56 D HA 0.349 4.990 4.640 0.002 0.000 0.236 56 D C -1.714 174.284 176.300 -0.504 0.000 1.094 56 D CA -0.360 53.288 54.000 -0.587 0.000 0.942 56 D CB 1.854 42.164 40.800 -0.816 0.000 1.447 56 D HN 0.274 nan 8.370 nan 0.000 0.479 57 Y N 0.800 120.942 120.300 -0.263 0.000 2.346 57 Y HA 0.626 5.177 4.550 0.003 0.000 0.332 57 Y C -1.502 174.459 175.900 0.101 0.000 0.985 57 Y CA -0.440 57.636 58.100 -0.041 0.000 1.112 57 Y CB 1.325 39.761 38.460 -0.040 0.000 1.170 57 Y HN 0.486 nan 8.280 nan 0.000 0.447 58 A N 3.136 125.972 122.820 0.026 0.000 2.566 58 A HA 0.568 4.889 4.320 0.002 0.000 0.297 58 A C 0.398 177.947 177.584 -0.059 0.000 1.059 58 A CA -0.368 51.734 52.037 0.108 0.000 0.691 58 A CB 0.852 19.991 19.000 0.231 0.000 1.282 58 A HN 1.825 nan 8.150 nan 0.000 0.401 59 G N 0.349 109.138 108.800 -0.018 0.000 2.249 59 G HA2 0.203 4.164 3.960 0.002 0.000 0.273 59 G HA3 0.203 4.164 3.960 0.002 0.000 0.273 59 G C 1.726 176.561 174.900 -0.109 0.000 1.036 59 G CA 1.507 46.580 45.100 -0.045 0.000 0.824 59 G HN 2.967 nan 8.290 nan 0.000 0.504 60 G N -3.381 105.308 108.800 -0.184 0.000 2.143 60 G HA2 0.046 4.008 3.960 0.002 0.000 0.249 60 G HA3 0.046 4.008 3.960 0.002 0.000 0.249 60 G C 0.221 174.903 174.900 -0.363 0.000 0.981 60 G CA 0.533 45.536 45.100 -0.162 0.000 0.665 60 G HN 1.728 nan 8.290 nan 0.000 0.528 61 V N 0.352 119.898 119.914 -0.613 0.000 2.638 61 V HA 0.582 4.703 4.120 0.002 0.000 0.306 61 V C 0.206 176.130 176.094 -0.282 0.000 1.052 61 V CA -0.910 61.206 62.300 -0.307 0.000 0.885 61 V CB 1.975 33.731 31.823 -0.113 0.000 0.999 61 V HN 0.413 nan 8.190 nan 0.000 0.424 62 K N 4.951 125.335 120.400 -0.026 0.000 2.201 62 K HA 0.732 5.053 4.320 0.002 0.000 0.278 62 K C -1.243 175.507 176.600 0.251 0.000 1.027 62 K CA -0.303 56.054 56.287 0.117 0.000 0.909 62 K CB 0.981 33.580 32.500 0.166 0.000 1.062 62 K HN 0.618 nan 8.250 nan 0.000 0.465 63 F N 0.418 120.382 119.950 0.023 0.000 2.631 63 F HA 0.797 5.324 4.527 0.001 0.000 0.308 63 F C -0.268 175.576 175.800 0.073 0.000 1.097 63 F CA -0.439 57.602 58.000 0.067 0.000 0.952 63 F CB 1.569 40.581 39.000 0.020 0.000 1.307 63 F HN 0.757 nan 8.300 nan 0.000 0.450 68 A N 3.117 125.904 122.820 -0.055 0.000 2.549 68 A HA 0.864 5.185 4.320 0.002 0.000 0.297 68 A C -1.024 176.521 177.584 -0.066 0.000 1.061 68 A CA -0.586 51.425 52.037 -0.044 0.000 0.690 68 A CB 2.007 21.016 19.000 0.014 0.000 1.287 68 A HN 0.863 nan 8.150 nan 0.000 0.402 69 E N 1.371 121.538 120.200 -0.054 0.000 2.227 69 E HA 0.549 4.900 4.350 0.002 0.000 0.282 69 E C -1.296 175.232 176.600 -0.120 0.000 1.015 69 E CA -0.399 55.928 56.400 -0.122 0.000 0.823 69 E CB 0.727 30.360 29.700 -0.112 0.000 1.081 69 E HN 0.570 nan 8.360 nan 0.000 0.396 70 L N 5.649 126.773 121.223 -0.165 0.000 2.276 70 L HA 0.373 4.714 4.340 0.002 0.000 0.286 70 L C -0.832 175.978 176.870 -0.099 0.000 1.024 70 L CA -0.655 54.160 54.840 -0.042 0.000 0.826 70 L CB 0.458 42.523 42.059 0.010 0.000 1.211 70 L HN 0.537 nan 8.230 nan 0.000 0.422 71 F N 2.158 122.098 119.950 -0.016 0.000 2.391 71 F HA 0.693 5.221 4.527 0.001 0.000 0.359 71 F C 0.951 176.783 175.800 0.054 0.000 1.122 71 F CA -0.026 57.904 58.000 -0.117 0.000 1.120 71 F CB 1.654 40.465 39.000 -0.315 0.000 1.142 71 F HN 0.539 nan 8.300 nan 0.000 0.483 72 G N 2.599 111.604 108.800 0.341 0.000 2.435 72 G HA2 0.232 4.193 3.960 0.002 0.000 0.296 72 G HA3 0.232 4.193 3.960 0.002 0.000 0.296 72 G C -1.721 173.337 174.900 0.264 0.000 1.240 72 G CA -1.153 44.101 45.100 0.256 0.000 0.872 72 G HN 0.622 nan 8.290 nan 0.000 0.480 73 N N -0.384 118.419 118.700 0.172 0.000 2.493 73 N HA 0.290 5.031 4.740 0.002 0.000 0.275 73 N C 0.914 176.479 175.510 0.092 0.000 1.186 73 N CA 0.199 53.324 53.050 0.124 0.000 0.978 73 N CB 1.849 40.390 38.487 0.091 0.000 1.184 73 N HN 0.748 nan 8.380 nan 0.000 0.487 74 E N -0.067 120.164 120.200 0.051 0.000 2.085 74 E HA -0.383 3.968 4.350 0.002 0.000 0.194 74 E C 1.455 178.072 176.600 0.028 0.000 0.994 74 E CA 1.269 57.687 56.400 0.029 0.000 0.801 74 E CB -0.012 29.682 29.700 -0.011 0.000 0.743 74 E HN 0.789 nan 8.360 nan 0.000 0.453 75 Q N -0.055 119.763 119.800 0.030 0.000 2.084 75 Q HA -0.200 4.141 4.340 0.002 0.000 0.202 75 Q C 1.466 177.484 176.000 0.030 0.000 0.978 75 Q CA 1.944 57.765 55.803 0.029 0.000 0.844 75 Q CB 0.094 28.855 28.738 0.038 0.000 0.898 75 Q HN 0.312 nan 8.270 nan 0.000 0.426 76 D N 0.442 120.877 120.400 0.059 0.000 2.123 76 D HA -0.137 4.504 4.640 0.002 0.000 0.200 76 D C 1.450 177.745 176.300 -0.009 0.000 0.976 76 D CA 1.556 55.603 54.000 0.077 0.000 0.831 76 D CB -0.329 40.555 40.800 0.141 0.000 0.974 76 D HN 0.545 nan 8.370 nan 0.000 0.469 77 D N 0.082 120.499 120.400 0.027 0.000 2.144 77 D HA -0.083 4.558 4.640 0.002 0.000 0.200 77 D C 1.713 177.986 176.300 -0.045 0.000 0.978 77 D CA 1.121 55.126 54.000 0.007 0.000 0.833 77 D CB -0.387 40.453 40.800 0.067 0.000 0.961 77 D HN -0.067 nan 8.370 nan 0.000 0.470 78 S N 0.229 115.910 115.700 -0.031 0.000 2.368 78 S HA -0.074 4.397 4.470 0.002 0.000 0.225 78 S C 2.200 176.731 174.600 -0.115 0.000 1.030 78 S CA 1.057 59.232 58.200 -0.043 0.000 0.999 78 S CB -0.557 62.635 63.200 -0.014 0.000 0.844 78 S HN 0.549 nan 8.310 nan 0.000 0.459 79 A N 1.505 124.209 122.820 -0.193 0.000 1.933 79 A HA 0.162 4.483 4.320 0.002 0.000 0.218 79 A C 2.329 179.510 177.584 -0.671 0.000 1.175 79 A CA 1.612 53.433 52.037 -0.361 0.000 0.628 79 A CB -0.952 17.833 19.000 -0.358 0.000 0.814 79 A HN 0.513 nan 8.150 nan 0.000 0.444 80 A N -0.156 122.234 122.820 -0.718 0.000 1.897 80 A HA 0.014 4.335 4.320 0.002 0.000 0.215 80 A C 2.088 179.587 177.584 -0.142 0.000 1.181 80 A CA 1.318 53.019 52.037 -0.560 0.000 0.620 80 A CB -0.542 18.311 19.000 -0.245 0.000 0.821 80 A HN 0.465 nan 8.150 nan 0.000 0.443 81 I N -0.546 119.957 120.570 -0.111 0.000 2.226 81 I HA -0.247 3.924 4.170 0.002 0.000 0.245 81 I C 2.557 178.651 176.117 -0.038 0.000 1.100 81 I CA 1.793 63.064 61.300 -0.048 0.000 1.374 81 I CB -0.222 37.753 38.000 -0.042 0.000 1.057 81 I HN 0.362 nan 8.210 nan 0.000 0.413 82 E N 0.608 120.777 120.200 -0.052 0.000 2.077 82 E HA -0.289 4.062 4.350 0.002 0.000 0.193 82 E C 2.093 178.703 176.600 0.016 0.000 0.989 82 E CA 1.553 57.939 56.400 -0.023 0.000 0.800 82 E CB -0.492 29.196 29.700 -0.020 0.000 0.746 82 E HN 0.492 nan 8.360 nan 0.000 0.452 83 Y N 0.690 120.935 120.300 -0.093 0.000 2.114 83 Y HA -0.239 4.311 4.550 -0.001 0.000 0.282 83 Y C 1.950 177.854 175.900 0.006 0.000 1.165 83 Y CA 2.112 60.211 58.100 -0.002 0.000 1.148 83 Y CB -0.335 38.175 38.460 0.084 0.000 0.972 83 Y HN 0.060 nan 8.280 nan 0.000 0.504 84 L N -0.223 121.040 121.223 0.067 0.000 2.013 84 L HA -0.299 4.043 4.340 0.002 0.000 0.212 84 L C 2.646 179.437 176.870 -0.131 0.000 1.073 84 L CA 1.874 56.686 54.840 -0.047 0.000 0.753 84 L CB -0.618 41.438 42.059 -0.006 0.000 0.890 84 L HN 0.187 nan 8.230 nan 0.000 0.432 85 R N -0.166 120.274 120.500 -0.099 0.000 2.091 85 R HA -0.219 4.122 4.340 0.002 0.000 0.238 85 R C 2.246 178.479 176.300 -0.112 0.000 1.136 85 R CA 1.637 57.677 56.100 -0.101 0.000 0.959 85 R CB -0.340 29.918 30.300 -0.070 0.000 0.856 85 R HN 0.430 nan 8.270 nan 0.000 0.437 86 E N 0.898 121.023 120.200 -0.124 0.000 2.204 86 E HA -0.177 4.174 4.350 0.002 0.000 0.195 86 E C 0.538 177.035 176.600 -0.171 0.000 0.990 86 E CA 1.204 57.526 56.400 -0.130 0.000 0.821 86 E CB 0.054 29.678 29.700 -0.125 0.000 0.750 86 E HN 0.317 nan 8.360 nan 0.000 0.477 87 N N 0.853 119.410 118.700 -0.238 0.000 2.314 87 N HA 0.039 4.780 4.740 0.002 0.000 0.200 87 N C -0.783 174.646 175.510 -0.135 0.000 1.135 87 N CA 0.119 53.044 53.050 -0.209 0.000 0.835 87 N CB 0.496 38.807 38.487 -0.293 0.000 0.989 87 N HN 0.123 nan 8.380 nan 0.000 0.478 88 N N -0.757 117.866 118.700 -0.128 0.000 2.776 88 N HA -0.147 4.594 4.740 0.002 0.000 0.249 88 N C -1.136 174.281 175.510 -0.155 0.000 1.111 88 N CA 0.399 53.382 53.050 -0.111 0.000 0.711 88 N CB -1.617 36.827 38.487 -0.072 0.000 1.065 88 N HN 0.008 nan 8.380 nan 0.000 0.556 89 V N 0.931 120.713 119.914 -0.220 0.000 2.498 89 V HA 0.138 4.259 4.120 0.002 0.000 0.279 89 V C 0.977 176.920 176.094 -0.251 0.000 1.048 89 V CA -0.445 61.634 62.300 -0.367 0.000 0.967 89 V CB 1.586 33.128 31.823 -0.468 0.000 0.988 89 V HN 0.000 nan 8.190 nan 0.000 0.473 90 K N 3.978 124.236 120.400 -0.236 0.000 2.285 90 K HA 0.462 4.783 4.320 0.002 0.000 0.286 90 K C -0.963 175.550 176.600 -0.146 0.000 1.072 90 K CA -0.330 55.868 56.287 -0.150 0.000 0.913 90 K CB 1.482 33.919 32.500 -0.106 0.000 1.067 90 K HN 0.429 nan 8.250 nan 0.000 0.479 91 V N 3.786 123.632 119.914 -0.112 0.000 2.357 91 V HA 0.165 4.286 4.120 0.002 0.000 0.284 91 V C -0.253 175.799 176.094 -0.070 0.000 1.018 91 V CA -0.794 61.449 62.300 -0.094 0.000 0.841 91 V CB 1.324 33.096 31.823 -0.084 0.000 0.991 91 V HN 0.692 nan 8.190 nan 0.000 0.437 92 E N 3.414 123.575 120.200 -0.065 0.000 2.133 92 E HA 0.409 4.761 4.350 0.002 0.000 0.274 92 E C -0.894 175.660 176.600 -0.077 0.000 0.930 92 E CA -0.602 55.763 56.400 -0.059 0.000 0.770 92 E CB 2.217 31.888 29.700 -0.049 0.000 1.104 92 E HN 0.461 nan 8.360 nan 0.000 0.403 93 V N 5.928 125.790 119.914 -0.086 0.000 2.370 93 V HA -0.009 4.112 4.120 0.002 0.000 0.257 93 V C 1.238 177.239 176.094 -0.156 0.000 1.064 93 V CA 0.271 62.484 62.300 -0.145 0.000 0.975 93 V CB 0.041 31.780 31.823 -0.140 0.000 1.067 93 V HN 0.780 nan 8.190 nan 0.000 0.485 94 L N 4.221 125.348 121.223 -0.161 0.000 2.217 94 L HA 0.282 4.623 4.340 0.002 0.000 0.211 94 L C 1.254 178.039 176.870 -0.140 0.000 1.107 94 L CA 1.184 55.953 54.840 -0.119 0.000 0.783 94 L CB -0.329 41.675 42.059 -0.092 0.000 0.919 94 L HN 0.847 nan 8.230 nan 0.000 0.442 95 G N -2.128 106.499 108.800 -0.289 0.000 2.345 95 G HA2 0.193 4.154 3.960 0.002 0.000 0.285 95 G HA3 0.193 4.154 3.960 0.002 0.000 0.285 95 G C -2.090 172.438 174.900 -0.621 0.000 1.297 95 G CA -0.803 44.124 45.100 -0.289 0.000 0.875 95 G HN -0.168 nan 8.290 nan 0.000 0.506 96 Y N -0.829 119.471 120.300 0.001 0.000 2.391 96 Y HA 0.583 5.134 4.550 0.002 0.000 0.341 96 Y C 0.177 176.087 175.900 0.015 0.000 0.965 96 Y CA -0.891 57.205 58.100 -0.008 0.000 1.067 96 Y CB 2.650 41.086 38.460 -0.040 0.000 1.199 96 Y HN 0.348 nan 8.280 nan 0.000 0.450 97 V N 5.312 125.309 119.914 0.139 0.000 2.364 97 V HA 0.297 4.418 4.120 0.002 0.000 0.272 97 V C -0.281 175.896 176.094 0.139 0.000 1.036 97 V CA -0.448 61.934 62.300 0.137 0.000 0.880 97 V CB 0.940 32.871 31.823 0.179 0.000 0.991 97 V HN 0.570 nan 8.190 nan 0.000 0.460 98 L N 0.000 121.281 121.223 0.097 0.000 2.949 98 L HA 0.000 4.341 4.340 0.002 0.000 0.249 98 L CA 0.000 54.887 54.840 0.078 0.000 0.813 98 L CB 0.000 42.085 42.059 0.043 0.000 0.961 98 L HN 0.000 nan 8.230 nan 0.000 0.502