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 2nmm_1_C DATA FIRST_RESID 6 DATA SEQUENCE LALIPDVDID SDGVFKYVLI RVHXXXXXXX XXXXSKEIVR GYKWAEYHAD DATA SEQUENCE IYDKVSGDXQ KQGCDCECLG GGRISHQSQD KKIHVYGYSX AYGPAQHAIS DATA SEQUENCE TEKIKAKYPD YEVTWAN 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.872 176.870 0.003 0.000 1.165 6 L CA 0.000 54.843 54.840 0.005 0.000 0.813 6 L CB 0.000 42.060 42.059 0.002 0.000 0.961 7 A N 0.748 123.570 122.820 0.003 0.000 1.933 7 A HA -0.036 4.285 4.320 0.001 0.000 0.218 7 A C 1.784 179.368 177.584 0.001 0.000 1.175 7 A CA 1.412 53.450 52.037 0.001 0.000 0.628 7 A CB -0.300 18.701 19.000 0.002 0.000 0.814 7 A HN 0.398 nan 8.150 nan 0.000 0.444 8 L N -0.278 120.947 121.223 0.003 0.000 2.627 8 L HA 0.239 4.579 4.340 0.001 0.000 0.233 8 L C -0.321 176.553 176.870 0.007 0.000 1.144 8 L CA -0.029 54.814 54.840 0.004 0.000 0.892 8 L CB -0.350 41.712 42.059 0.004 0.000 1.039 8 L HN 0.272 nan 8.230 nan 0.000 0.442 9 I N 2.264 122.838 120.570 0.007 0.000 2.355 9 I HA 0.276 4.447 4.170 0.001 0.000 0.288 9 I C -2.054 174.068 176.117 0.009 0.000 0.999 9 I CA -1.913 59.394 61.300 0.012 0.000 1.163 9 I CB 1.736 39.743 38.000 0.011 0.000 1.316 9 I HN -0.154 nan 8.210 nan 0.000 0.454 10 P HA 0.149 nan 4.420 nan 0.000 0.275 10 P C -0.437 176.867 177.300 0.007 0.000 1.227 10 P CA -0.181 62.922 63.100 0.004 0.000 0.781 10 P CB 1.403 33.106 31.700 0.006 0.000 0.906 11 D N 0.501 120.898 120.400 -0.005 0.000 2.310 11 D HA 0.009 4.650 4.640 0.001 0.000 0.212 11 D C 0.303 176.606 176.300 0.005 0.000 0.965 11 D CA 1.256 55.254 54.000 -0.003 0.000 0.879 11 D CB 0.105 40.898 40.800 -0.011 0.000 0.921 11 D HN 0.104 nan 8.370 nan 0.000 0.510 12 V N 0.150 120.065 119.914 0.002 0.000 2.808 12 V HA 0.353 4.473 4.120 0.001 0.000 0.308 12 V C -1.092 175.018 176.094 0.026 0.000 1.099 12 V CA -0.943 61.364 62.300 0.012 0.000 0.920 12 V CB 2.863 34.691 31.823 0.008 0.000 1.014 12 V HN -0.125 nan 8.190 nan 0.000 0.425 13 D N 4.150 124.571 120.400 0.035 0.000 2.333 13 D HA 0.441 5.081 4.640 0.001 0.000 0.225 13 D C -1.285 175.000 176.300 -0.025 0.000 1.345 13 D CA -0.033 54.009 54.000 0.070 0.000 0.971 13 D CB 1.514 42.397 40.800 0.139 0.000 1.451 13 D HN 0.657 nan 8.370 nan 0.000 0.561 14 I N -0.927 119.666 120.570 0.037 0.000 3.191 14 I HA 0.605 4.775 4.170 0.001 0.000 0.313 14 I C -0.487 175.591 176.117 -0.065 0.000 1.193 14 I CA -0.945 60.321 61.300 -0.057 0.000 0.968 14 I CB 2.116 40.206 38.000 0.150 0.000 1.262 14 I HN -0.126 nan 8.210 nan 0.000 0.456 15 D N 1.335 121.485 120.400 -0.416 0.000 2.414 15 D HA 0.480 5.121 4.640 0.001 0.000 0.259 15 D C -0.351 175.743 176.300 -0.343 0.000 1.269 15 D CA -0.002 53.724 54.000 -0.456 0.000 1.028 15 D CB 1.189 41.500 40.800 -0.814 0.000 1.093 15 D HN 0.579 nan 8.370 nan 0.000 0.545 16 S N -1.041 114.464 115.700 -0.326 0.000 2.745 16 S HA 0.252 4.722 4.470 0.001 0.000 0.306 16 S C -1.616 172.907 174.600 -0.128 0.000 1.137 16 S CA -0.711 57.183 58.200 -0.510 0.000 0.900 16 S CB 0.621 63.517 63.200 -0.507 0.000 1.176 16 S HN 0.401 nan 8.310 nan 0.000 0.520 17 D N 1.140 121.538 120.400 -0.004 0.000 3.594 17 D HA 0.003 4.643 4.640 0.001 0.000 0.197 17 D C 0.168 176.567 176.300 0.165 0.000 1.142 17 D CA 2.207 56.303 54.000 0.161 0.000 0.988 17 D CB -1.257 39.602 40.800 0.097 0.000 0.822 17 D HN 1.110 nan 8.370 nan 0.000 0.420 18 G N -0.833 108.102 108.800 0.226 0.000 2.361 18 G HA2 0.210 4.170 3.960 0.001 0.000 0.331 18 G HA3 0.210 4.170 3.960 0.001 0.000 0.331 18 G C -1.037 174.019 174.900 0.260 0.000 1.324 18 G CA -0.484 44.744 45.100 0.214 0.000 0.984 18 G HN 0.434 nan 8.290 nan 0.000 0.586 19 V N 0.521 120.554 119.914 0.198 0.000 2.630 19 V HA 0.938 5.058 4.120 0.001 0.000 0.305 19 V C 0.011 176.214 176.094 0.182 0.000 1.046 19 V CA 0.045 62.390 62.300 0.075 0.000 0.934 19 V CB 0.842 32.704 31.823 0.066 0.000 1.003 19 V HN 1.418 nan 8.190 nan 0.000 0.451 20 F N 0.745 120.685 119.950 -0.016 0.000 2.770 20 F HA 0.657 5.184 4.527 0.000 0.000 0.313 20 F C -0.811 174.931 175.800 -0.097 0.000 1.154 20 F CA -1.528 56.425 58.000 -0.078 0.000 0.923 20 F CB 1.160 40.104 39.000 -0.092 0.000 1.301 20 F HN 0.257 nan 8.300 nan 0.000 0.449 21 K N 1.048 121.455 120.400 0.011 0.000 2.154 21 K HA 0.530 4.850 4.320 0.001 0.000 0.264 21 K C -1.439 175.216 176.600 0.091 0.000 1.008 21 K CA -0.603 55.620 56.287 -0.106 0.000 0.937 21 K CB 1.306 33.512 32.500 -0.489 0.000 1.002 21 K HN 0.811 nan 8.250 nan 0.000 0.469 22 Y N -1.848 118.447 120.300 -0.008 0.000 2.670 22 Y HA 0.598 5.148 4.550 0.001 0.000 0.334 22 Y C -1.491 174.493 175.900 0.140 0.000 1.185 22 Y CA -1.282 56.832 58.100 0.023 0.000 1.053 22 Y CB 1.074 39.510 38.460 -0.040 0.000 1.298 22 Y HN 0.331 nan 8.280 nan 0.000 0.459 23 V N 0.639 120.407 119.914 -0.244 0.000 3.159 23 V HA 0.758 4.878 4.120 0.001 0.000 0.308 23 V C -1.924 174.098 176.094 -0.121 0.000 1.190 23 V CA -1.067 61.019 62.300 -0.356 0.000 1.037 23 V CB 1.728 33.483 31.823 -0.112 0.000 1.060 23 V HN 0.984 nan 8.190 nan 0.000 0.437 24 L N 2.286 123.423 121.223 -0.144 0.000 2.313 24 L HA 0.766 5.106 4.340 0.001 0.000 0.283 24 L C -0.757 176.077 176.870 -0.059 0.000 1.013 24 L CA -0.159 54.674 54.840 -0.011 0.000 0.816 24 L CB 1.058 43.108 42.059 -0.014 0.000 1.236 24 L HN 0.699 nan 8.230 nan 0.000 0.419 25 I N 4.498 125.065 120.570 -0.005 0.000 2.509 25 I HA 0.495 4.665 4.170 0.001 0.000 0.293 25 I C -0.336 175.765 176.117 -0.027 0.000 1.020 25 I CA -0.750 60.557 61.300 0.011 0.000 1.088 25 I CB 1.941 39.998 38.000 0.095 0.000 1.267 25 I HN 0.530 nan 8.210 nan 0.000 0.430 26 R N 5.683 126.149 120.500 -0.057 0.000 2.215 26 R HA 0.586 4.927 4.340 0.001 0.000 0.337 26 R C -1.515 174.638 176.300 -0.246 0.000 1.010 26 R CA -0.413 55.596 56.100 -0.152 0.000 0.871 26 R CB 0.986 31.187 30.300 -0.165 0.000 1.134 26 R HN 0.472 nan 8.270 nan 0.000 0.477 27 V N 5.135 124.909 119.914 -0.232 0.000 2.481 27 V HA 0.307 4.427 4.120 0.001 0.000 0.286 27 V C 0.276 176.180 176.094 -0.316 0.000 1.042 27 V CA -0.551 61.627 62.300 -0.202 0.000 0.928 27 V CB 1.379 33.157 31.823 -0.075 0.000 0.986 27 V HN 0.768 nan 8.190 nan 0.000 0.462 41 K N 0.372 120.727 120.400 -0.077 0.000 2.480 41 K HA 0.770 5.090 4.320 0.001 0.000 0.258 41 K C -1.370 175.185 176.600 -0.076 0.000 0.990 41 K CA -0.982 55.270 56.287 -0.057 0.000 0.857 41 K CB 1.964 34.444 32.500 -0.032 0.000 1.384 41 K HN 0.675 nan 8.250 nan 0.000 0.446 42 E N 2.009 122.178 120.200 -0.053 0.000 2.179 42 E HA 0.449 4.799 4.350 0.001 0.000 0.275 42 E C -0.405 176.184 176.600 -0.019 0.000 0.945 42 E CA -1.012 55.360 56.400 -0.046 0.000 0.792 42 E CB 1.851 31.524 29.700 -0.045 0.000 1.125 42 E HN 0.586 nan 8.360 nan 0.000 0.397 43 I N -1.735 118.833 120.570 -0.002 0.000 2.785 43 I HA 0.609 4.780 4.170 0.001 0.000 0.302 43 I C -0.735 175.414 176.117 0.054 0.000 1.069 43 I CA -1.388 59.925 61.300 0.020 0.000 1.045 43 I CB 1.817 39.831 38.000 0.023 0.000 1.236 43 I HN 0.152 nan 8.210 nan 0.000 0.429 44 V N 4.385 124.336 119.914 0.061 0.000 2.370 44 V HA 0.549 4.669 4.120 0.001 0.000 0.283 44 V C -0.132 176.001 176.094 0.065 0.000 1.023 44 V CA -0.476 61.891 62.300 0.112 0.000 0.857 44 V CB 1.129 32.982 31.823 0.050 0.000 0.985 44 V HN 0.634 nan 8.190 nan 0.000 0.443 45 R N 3.697 124.250 120.500 0.088 0.000 2.468 45 R HA 0.638 4.978 4.340 0.001 0.000 0.302 45 R C -0.130 176.065 176.300 -0.174 0.000 1.041 45 R CA -0.351 55.683 56.100 -0.110 0.000 0.899 45 R CB 2.045 32.340 30.300 -0.007 0.000 1.167 45 R HN 0.862 nan 8.270 nan 0.000 0.483 46 G N 2.813 111.360 108.800 -0.422 0.000 2.707 46 G HA2 0.620 4.580 3.960 0.001 0.000 0.299 46 G HA3 0.620 4.580 3.960 0.001 0.000 0.299 46 G C -1.588 172.949 174.900 -0.605 0.000 1.442 46 G CA -0.195 44.821 45.100 -0.141 0.000 1.009 46 G HN 0.266 nan 8.290 nan 0.000 0.515 47 Y N 0.147 120.272 120.300 -0.291 0.000 2.609 47 Y HA 0.435 4.985 4.550 0.000 0.000 0.342 47 Y C 1.082 176.578 175.900 -0.674 0.000 1.058 47 Y CA -1.344 56.334 58.100 -0.703 0.000 1.055 47 Y CB 2.437 40.383 38.460 -0.856 0.000 1.292 47 Y HN 0.475 nan 8.280 nan 0.000 0.476 48 K N 1.043 121.205 120.400 -0.396 0.000 2.400 48 K HA -0.017 4.303 4.320 0.001 0.000 0.194 48 K C 1.285 177.839 176.600 -0.076 0.000 1.033 48 K CA 0.747 56.939 56.287 -0.159 0.000 1.021 48 K CB 0.186 32.637 32.500 -0.082 0.000 0.808 48 K HN 0.786 nan 8.250 nan 0.000 0.505 49 W N 0.799 122.112 121.300 0.022 0.000 2.800 49 W HA 0.257 4.918 4.660 0.000 0.000 0.249 49 W C -0.017 176.517 176.519 0.025 0.000 1.294 49 W CA -0.415 56.935 57.345 0.007 0.000 1.402 49 W CB -0.271 29.174 29.460 -0.026 0.000 1.126 49 W HN -0.160 nan 8.180 nan 0.000 0.652 50 A N 2.042 124.725 122.820 -0.229 0.000 2.269 50 A HA 0.270 4.590 4.320 0.001 0.000 0.302 50 A C 0.869 178.378 177.584 -0.125 0.000 1.266 50 A CA -0.352 51.608 52.037 -0.129 0.000 0.894 50 A CB 0.632 19.355 19.000 -0.461 0.000 1.147 50 A HN 0.293 nan 8.150 nan 0.000 0.537 51 E N 1.122 121.268 120.200 -0.090 0.000 2.158 51 E HA -0.032 4.319 4.350 0.001 0.000 0.191 51 E C -0.701 175.520 176.600 -0.631 0.000 0.982 51 E CA 1.184 57.364 56.400 -0.367 0.000 0.823 51 E CB 0.054 29.490 29.700 -0.440 0.000 0.766 51 E HN 0.790 nan 8.360 nan 0.000 0.468 52 Y N -1.625 118.668 120.300 -0.011 0.000 2.562 52 Y HA 0.241 4.791 4.550 0.000 0.000 0.343 52 Y C 0.702 176.583 175.900 -0.032 0.000 1.025 52 Y CA -0.861 57.231 58.100 -0.012 0.000 1.082 52 Y CB 0.950 39.453 38.460 0.071 0.000 1.264 52 Y HN -0.117 nan 8.280 nan 0.000 0.478 53 H N 0.464 119.679 119.070 0.243 0.000 2.389 53 H HA -0.049 4.508 4.556 0.000 0.000 0.299 53 H C 1.943 177.509 175.328 0.397 0.000 1.081 53 H CA 1.616 57.816 56.048 0.252 0.000 1.345 53 H CB -0.054 29.883 29.762 0.291 0.000 1.393 53 H HN 0.825 nan 8.280 nan 0.000 0.520 54 A N 0.919 124.056 122.820 0.529 0.000 2.024 54 A HA -0.219 4.101 4.320 0.001 0.000 0.220 54 A C 1.601 179.431 177.584 0.410 0.000 1.164 54 A CA 1.921 54.264 52.037 0.509 0.000 0.643 54 A CB -0.288 18.892 19.000 0.301 0.000 0.806 54 A HN 0.346 nan 8.150 nan 0.000 0.451 55 D N 0.148 120.773 120.400 0.376 0.000 2.117 55 D HA -0.115 4.525 4.640 0.001 0.000 0.197 55 D C 1.842 178.407 176.300 0.442 0.000 0.987 55 D CA 1.308 55.548 54.000 0.401 0.000 0.829 55 D CB -0.310 40.755 40.800 0.441 0.000 0.961 55 D HN 0.573 nan 8.370 nan 0.000 0.460 56 I N -0.323 120.441 120.570 0.323 0.000 2.353 56 I HA -0.232 3.939 4.170 0.001 0.000 0.248 56 I C 2.290 178.595 176.117 0.313 0.000 1.119 56 I CA 0.624 62.112 61.300 0.313 0.000 1.417 56 I CB -0.226 37.853 38.000 0.131 0.000 1.078 56 I HN -0.044 nan 8.210 nan 0.000 0.421 57 Y N 2.442 122.850 120.300 0.180 0.000 2.092 57 Y HA -0.275 4.275 4.550 0.000 0.000 0.282 57 Y C 2.187 178.158 175.900 0.118 0.000 1.126 57 Y CA 1.716 59.867 58.100 0.085 0.000 1.111 57 Y CB -0.501 37.941 38.460 -0.030 0.000 0.987 57 Y HN 0.157 nan 8.280 nan 0.000 0.489 58 D N 0.230 120.686 120.400 0.092 0.000 2.239 58 D HA -0.200 4.440 4.640 0.001 0.000 0.202 58 D C 2.027 178.311 176.300 -0.026 0.000 0.993 58 D CA 1.332 55.329 54.000 -0.005 0.000 0.874 58 D CB -0.194 40.688 40.800 0.136 0.000 0.922 58 D HN 0.300 nan 8.370 nan 0.000 0.464 59 K N 0.832 121.275 120.400 0.073 0.000 2.098 59 K HA -0.019 4.301 4.320 0.001 0.000 0.203 59 K C 1.951 178.573 176.600 0.035 0.000 1.051 59 K CA 0.421 56.761 56.287 0.088 0.000 0.957 59 K CB -0.123 32.519 32.500 0.236 0.000 0.738 59 K HN 0.023 nan 8.250 nan 0.000 0.447 60 V N 1.784 121.715 119.914 0.027 0.000 2.323 60 V HA -0.166 3.954 4.120 0.001 0.000 0.244 60 V C 2.318 178.343 176.094 -0.116 0.000 1.041 60 V CA 2.061 64.362 62.300 0.000 0.000 1.025 60 V CB -0.430 31.425 31.823 0.054 0.000 0.656 60 V HN 0.520 nan 8.190 nan 0.000 0.451 61 S N 0.416 115.925 115.700 -0.318 0.000 2.547 61 S HA -0.008 4.462 4.470 0.001 0.000 0.235 61 S C 1.803 176.293 174.600 -0.183 0.000 0.980 61 S CA 1.098 59.096 58.200 -0.335 0.000 0.941 61 S CB -0.157 62.611 63.200 -0.720 0.000 0.763 61 S HN 0.543 nan 8.310 nan 0.000 0.532 62 G N 1.188 109.907 108.800 -0.135 0.000 2.441 62 G HA2 0.077 4.037 3.960 0.001 0.000 0.212 62 G HA3 0.077 4.037 3.960 0.001 0.000 0.212 62 G C 0.445 175.318 174.900 -0.044 0.000 1.164 62 G CA 0.036 45.093 45.100 -0.071 0.000 0.811 62 G HN 0.469 nan 8.290 nan 0.000 0.535 66 K N 0.896 121.291 120.400 -0.010 0.000 2.790 66 K HA 0.146 4.467 4.320 0.001 0.000 0.229 66 K C 0.615 177.212 176.600 -0.005 0.000 1.040 66 K CA 0.466 56.748 56.287 -0.008 0.000 1.211 66 K CB 0.396 32.889 32.500 -0.012 0.000 1.002 66 K HN 0.183 nan 8.250 nan 0.000 0.479 67 Q N -0.816 118.983 119.800 -0.001 0.000 1.988 67 Q HA 0.130 4.470 4.340 0.001 0.000 0.202 67 Q C 0.541 176.545 176.000 0.007 0.000 0.760 67 Q CA 0.186 55.990 55.803 0.002 0.000 0.940 67 Q CB 1.614 30.353 28.738 0.003 0.000 1.214 67 Q HN 0.584 nan 8.270 nan 0.000 0.432 68 G N 0.955 109.759 108.800 0.008 0.000 2.268 68 G HA2 -0.292 3.669 3.960 0.001 0.000 0.240 68 G HA3 -0.292 3.669 3.960 0.001 0.000 0.240 68 G C 0.377 175.291 174.900 0.024 0.000 1.010 68 G CA 0.118 45.226 45.100 0.013 0.000 0.618 68 G HN 0.365 nan 8.290 nan 0.000 0.516 69 C N 1.980 121.298 119.300 0.029 0.000 2.601 69 C HA 0.597 5.057 4.460 0.001 0.000 0.409 69 C C 0.541 175.568 174.990 0.062 0.000 1.293 69 C CA -0.513 58.537 59.018 0.053 0.000 2.101 69 C CB 0.546 28.313 27.740 0.045 0.000 2.639 69 C HN 0.524 nan 8.230 nan 0.000 0.592 70 D N -0.125 120.346 120.400 0.118 0.000 2.332 70 D HA 0.656 5.296 4.640 0.001 0.000 0.252 70 D C -0.319 176.093 176.300 0.187 0.000 1.050 70 D CA -0.021 54.063 54.000 0.140 0.000 0.970 70 D CB 0.826 41.712 40.800 0.144 0.000 1.141 70 D HN 0.601 nan 8.370 nan 0.000 0.485 71 C N -0.082 119.317 119.300 0.166 0.000 3.213 71 C HA 0.686 5.147 4.460 0.001 0.000 0.319 71 C C -0.961 174.164 174.990 0.225 0.000 1.386 71 C CA -0.556 58.559 59.018 0.162 0.000 1.494 71 C CB 1.593 29.400 27.740 0.113 0.000 1.905 71 C HN 0.590 nan 8.230 nan 0.000 0.456 72 E N -0.502 119.810 120.200 0.186 0.000 2.335 72 E HA 0.317 4.667 4.350 0.001 0.000 0.280 72 E C -1.737 174.806 176.600 -0.094 0.000 0.918 72 E CA -0.339 56.099 56.400 0.063 0.000 0.765 72 E CB 1.823 31.547 29.700 0.041 0.000 1.218 72 E HN 0.666 nan 8.360 nan 0.000 0.425 73 C N 4.419 123.456 119.300 -0.438 0.000 2.265 73 C HA 0.375 4.835 4.460 0.001 0.000 0.332 73 C C 0.879 175.637 174.990 -0.387 0.000 1.248 73 C CA -0.359 58.256 59.018 -0.671 0.000 1.727 73 C CB -1.010 25.803 27.740 -1.546 0.000 2.348 73 C HN 0.724 nan 8.230 nan 0.000 0.519 74 L N 6.350 127.415 121.223 -0.263 0.000 2.688 74 L HA 0.363 4.703 4.340 0.001 0.000 0.234 74 L C 1.220 177.981 176.870 -0.182 0.000 1.192 74 L CA 0.528 55.261 54.840 -0.179 0.000 0.984 74 L CB -1.347 40.636 42.059 -0.128 0.000 1.232 74 L HN 1.067 nan 8.230 nan 0.000 0.465 75 G N -0.659 108.010 108.800 -0.218 0.000 2.555 75 G HA2 0.195 4.156 3.960 0.001 0.000 0.686 75 G HA3 0.195 4.156 3.960 0.001 0.000 0.686 75 G C -0.588 174.159 174.900 -0.255 0.000 1.275 75 G CA -0.625 44.375 45.100 -0.165 0.000 0.871 75 G HN 0.391 nan 8.290 nan 0.000 0.603 76 G N -1.642 106.997 108.800 -0.269 0.000 2.921 76 G HA2 1.170 5.130 3.960 0.001 0.000 0.291 76 G HA3 1.170 5.130 3.960 0.001 0.000 0.291 76 G C 0.255 174.949 174.900 -0.344 0.000 1.370 76 G CA 0.804 45.626 45.100 -0.463 0.000 0.847 76 G HN 2.421 nan 8.290 nan 0.000 0.532 77 G N -1.249 107.386 108.800 -0.275 0.000 2.498 77 G HA2 0.533 4.494 3.960 0.001 0.000 0.181 77 G HA3 0.533 4.494 3.960 0.001 0.000 0.181 77 G C -1.554 173.357 174.900 0.018 0.000 1.169 77 G CA -0.750 44.323 45.100 -0.046 0.000 0.992 77 G HN 0.681 nan 8.290 nan 0.000 0.490 78 R N -0.814 119.523 120.500 -0.271 0.000 2.725 78 R HA 0.693 5.033 4.340 0.001 0.000 0.277 78 R C -1.233 174.761 176.300 -0.509 0.000 0.987 78 R CA -0.703 55.146 56.100 -0.419 0.000 0.901 78 R CB 2.473 32.377 30.300 -0.659 0.000 1.207 78 R HN 0.413 nan 8.270 nan 0.000 0.463 79 I N 0.524 120.747 120.570 -0.578 0.000 2.509 79 I HA 0.263 4.434 4.170 0.001 0.000 0.293 79 I C -0.311 175.487 176.117 -0.532 0.000 1.020 79 I CA -0.623 60.319 61.300 -0.596 0.000 1.088 79 I CB 2.306 39.832 38.000 -0.789 0.000 1.267 79 I HN 0.415 nan 8.210 nan 0.000 0.430 80 S N 5.015 120.629 115.700 -0.144 0.000 2.601 80 S HA 0.327 4.798 4.470 0.001 0.000 0.312 80 S C -0.849 173.773 174.600 0.037 0.000 1.107 80 S CA -0.418 57.773 58.200 -0.016 0.000 1.129 80 S CB -0.045 63.216 63.200 0.102 0.000 0.982 80 S HN 0.618 nan 8.310 nan 0.000 0.469 81 H N 3.510 122.584 119.070 0.007 0.000 2.489 81 H HA 0.512 5.068 4.556 0.000 0.000 0.322 81 H C -0.388 174.997 175.328 0.095 0.000 1.091 81 H CA -0.407 55.679 56.048 0.063 0.000 1.291 81 H CB 0.688 30.515 29.762 0.109 0.000 1.436 81 H HN 0.552 nan 8.280 nan 0.000 0.480 82 Q N 3.458 123.323 119.800 0.107 0.000 2.309 82 Q HA 0.241 4.581 4.340 0.001 0.000 0.270 82 Q C 0.101 176.201 176.000 0.167 0.000 1.023 82 Q CA -0.689 55.211 55.803 0.161 0.000 0.758 82 Q CB 2.270 31.032 28.738 0.039 0.000 1.247 82 Q HN 0.680 nan 8.270 nan 0.000 0.455 83 S N 1.467 117.329 115.700 0.270 0.000 2.377 83 S HA -0.183 4.287 4.470 0.001 0.000 0.223 83 S C 1.568 176.186 174.600 0.031 0.000 1.030 83 S CA 0.893 59.225 58.200 0.220 0.000 0.970 83 S CB 0.071 63.405 63.200 0.223 0.000 0.830 83 S HN 0.594 nan 8.310 nan 0.000 0.473 84 Q N 2.287 122.104 119.800 0.028 0.000 1.967 84 Q HA -0.221 4.119 4.340 0.001 0.000 0.210 84 Q C 0.982 176.942 176.000 -0.065 0.000 1.005 84 Q CA 2.486 58.281 55.803 -0.013 0.000 0.862 84 Q CB -0.517 28.220 28.738 -0.001 0.000 0.939 84 Q HN 0.691 nan 8.270 nan 0.000 0.417 85 D N -0.873 119.481 120.400 -0.076 0.000 2.340 85 D HA 0.073 4.713 4.640 0.001 0.000 0.220 85 D C -0.634 175.546 176.300 -0.200 0.000 1.039 85 D CA 0.057 53.991 54.000 -0.110 0.000 0.866 85 D CB -0.120 40.633 40.800 -0.078 0.000 0.913 85 D HN 0.221 nan 8.370 nan 0.000 0.523 86 K N 0.364 120.579 120.400 -0.308 0.000 4.007 86 K HA -0.228 4.092 4.320 0.001 0.000 0.279 86 K C -0.936 175.407 176.600 -0.428 0.000 0.919 86 K CA 0.589 56.439 56.287 -0.730 0.000 0.800 86 K CB -1.173 30.779 32.500 -0.914 0.000 1.572 86 K HN 0.351 nan 8.250 nan 0.000 0.443 87 K N 0.965 121.287 120.400 -0.130 0.000 2.498 87 K HA 0.582 4.903 4.320 0.001 0.000 0.254 87 K C -0.615 175.979 176.600 -0.010 0.000 0.933 87 K CA -0.736 55.549 56.287 -0.004 0.000 0.806 87 K CB 1.993 34.468 32.500 -0.041 0.000 1.301 87 K HN 0.114 nan 8.250 nan 0.000 0.432 88 I N 2.079 122.653 120.570 0.006 0.000 2.447 88 I HA 0.232 4.402 4.170 0.001 0.000 0.287 88 I C -1.094 175.047 176.117 0.040 0.000 1.023 88 I CA -0.786 60.477 61.300 -0.060 0.000 1.083 88 I CB 1.607 39.505 38.000 -0.169 0.000 1.245 88 I HN 0.611 nan 8.210 nan 0.000 0.434 89 H N 5.796 124.836 119.070 -0.050 0.000 2.481 89 H HA 0.656 5.212 4.556 0.000 0.000 0.333 89 H C -1.433 173.924 175.328 0.047 0.000 1.066 89 H CA -0.442 55.606 56.048 -0.001 0.000 1.209 89 H CB 1.489 31.224 29.762 -0.045 0.000 1.445 89 H HN 0.232 nan 8.280 nan 0.000 0.488 90 V N 7.536 127.203 119.914 -0.411 0.000 2.459 90 V HA 0.409 4.529 4.120 0.001 0.000 0.295 90 V C -0.934 174.912 176.094 -0.414 0.000 1.029 90 V CA -0.468 61.611 62.300 -0.367 0.000 0.874 90 V CB 0.458 32.087 31.823 -0.323 0.000 0.985 90 V HN 0.871 nan 8.190 nan 0.000 0.438 91 Y N 1.863 121.761 120.300 -0.671 0.000 2.953 91 Y HA 0.852 5.402 4.550 0.000 0.000 0.321 91 Y C 0.210 175.906 175.900 -0.341 0.000 1.514 91 Y CA -0.648 57.132 58.100 -0.534 0.000 1.091 91 Y CB 0.489 38.844 38.460 -0.176 0.000 1.700 91 Y HN 1.348 nan 8.280 nan 0.000 0.436 92 G N 0.171 108.955 108.800 -0.026 0.000 2.645 92 G HA2 0.173 4.133 3.960 0.001 0.000 0.239 92 G HA3 0.173 4.133 3.960 0.001 0.000 0.239 92 G C -1.300 173.688 174.900 0.146 0.000 1.331 92 G CA 0.690 45.737 45.100 -0.088 0.000 0.890 92 G HN 2.051 nan 8.290 nan 0.000 0.572 93 Y N -2.641 117.680 120.300 0.035 0.000 2.705 93 Y HA 0.872 5.422 4.550 0.000 0.000 0.332 93 Y C 0.042 175.860 175.900 -0.137 0.000 1.221 93 Y CA -0.582 57.509 58.100 -0.015 0.000 1.059 93 Y CB 0.790 39.252 38.460 0.002 0.000 1.298 93 Y HN 1.473 nan 8.280 nan 0.000 0.459 97 Y N 0.610 120.822 120.300 -0.146 0.000 2.430 97 Y HA 0.484 5.034 4.550 0.001 0.000 0.248 97 Y C 1.647 177.443 175.900 -0.174 0.000 1.108 97 Y CA 0.250 58.240 58.100 -0.184 0.000 1.264 97 Y CB 0.240 38.551 38.460 -0.248 0.000 1.172 97 Y HN 1.035 nan 8.280 nan 0.000 0.520 98 G N 1.234 109.988 108.800 -0.077 0.000 2.632 98 G HA2 -0.191 3.769 3.960 0.001 0.000 0.224 98 G HA3 -0.191 3.769 3.960 0.001 0.000 0.224 98 G C -2.930 171.947 174.900 -0.039 0.000 1.341 98 G CA -0.801 44.245 45.100 -0.090 0.000 0.880 98 G HN 0.013 nan 8.290 nan 0.000 0.566 99 P HA 0.575 nan 4.420 nan 0.000 0.286 99 P C -0.293 176.924 177.300 -0.138 0.000 1.261 99 P CA 0.501 63.600 63.100 -0.002 0.000 0.821 99 P CB 1.626 33.355 31.700 0.049 0.000 1.013 100 A N 3.079 125.765 122.820 -0.222 0.000 2.295 100 A HA 0.319 4.639 4.320 0.001 0.000 0.318 100 A C 0.212 177.473 177.584 -0.538 0.000 1.134 100 A CA -0.684 51.186 52.037 -0.280 0.000 0.827 100 A CB 0.369 19.259 19.000 -0.183 0.000 1.136 100 A HN 0.527 nan 8.150 nan 0.000 0.493 101 Q N 1.833 121.412 119.800 -0.368 0.000 2.431 101 Q HA 0.077 4.417 4.340 0.001 0.000 0.234 101 Q C -0.066 175.663 176.000 -0.451 0.000 1.203 101 Q CA -0.338 55.200 55.803 -0.442 0.000 0.902 101 Q CB 0.006 28.566 28.738 -0.296 0.000 1.455 101 Q HN 0.766 nan 8.270 nan 0.000 0.515 102 H N 1.135 120.019 119.070 -0.310 0.000 2.541 102 H HA -0.136 4.420 4.556 0.000 0.000 0.289 102 H C 1.694 176.596 175.328 -0.710 0.000 1.054 102 H CA 1.092 56.947 56.048 -0.322 0.000 1.250 102 H CB -0.009 29.699 29.762 -0.090 0.000 1.369 102 H HN 0.657 nan 8.280 nan 0.000 0.578 103 A N 0.961 123.151 122.820 -1.050 0.000 1.929 103 A HA -0.042 4.278 4.320 0.001 0.000 0.216 103 A C 2.596 179.951 177.584 -0.381 0.000 1.176 103 A CA 0.690 52.149 52.037 -0.964 0.000 0.628 103 A CB -0.487 18.009 19.000 -0.840 0.000 0.816 103 A HN 0.282 nan 8.150 nan 0.000 0.444 104 I N -0.455 119.939 120.570 -0.293 0.000 2.315 104 I HA -0.176 3.994 4.170 0.001 0.000 0.248 104 I C 2.562 178.622 176.117 -0.095 0.000 1.117 104 I CA 1.239 62.449 61.300 -0.151 0.000 1.404 104 I CB -0.170 37.757 38.000 -0.123 0.000 1.071 104 I HN 0.217 nan 8.210 nan 0.000 0.419 105 S N 0.083 115.734 115.700 -0.083 0.000 2.371 105 S HA -0.141 4.329 4.470 0.001 0.000 0.224 105 S C 2.048 176.603 174.600 -0.076 0.000 1.029 105 S CA 1.719 59.893 58.200 -0.044 0.000 0.978 105 S CB -0.276 62.923 63.200 -0.001 0.000 0.833 105 S HN 0.422 nan 8.310 nan 0.000 0.466 106 T N 1.772 116.270 114.554 -0.093 0.000 2.759 106 T HA -0.159 4.191 4.350 0.001 0.000 0.269 106 T C 1.790 176.494 174.700 0.007 0.000 1.042 106 T CA 1.566 63.651 62.100 -0.025 0.000 1.140 106 T CB -0.272 68.622 68.868 0.044 0.000 0.864 106 T HN 0.554 nan 8.240 nan 0.000 0.455 107 E N 0.886 121.077 120.200 -0.014 0.000 2.047 107 E HA -0.135 4.215 4.350 0.001 0.000 0.191 107 E C 2.110 178.714 176.600 0.007 0.000 0.987 107 E CA 1.061 57.465 56.400 0.007 0.000 0.799 107 E CB 0.037 29.732 29.700 -0.009 0.000 0.752 107 E HN 0.399 nan 8.360 nan 0.000 0.449 108 K N 0.124 120.520 120.400 -0.008 0.000 2.148 108 K HA -0.078 4.242 4.320 0.001 0.000 0.204 108 K C 2.160 178.764 176.600 0.005 0.000 1.050 108 K CA 1.095 57.378 56.287 -0.006 0.000 0.942 108 K CB -0.034 32.459 32.500 -0.012 0.000 0.724 108 K HN 0.262 nan 8.250 nan 0.000 0.446 109 I N 0.995 121.575 120.570 0.018 0.000 2.252 109 I HA -0.238 3.933 4.170 0.001 0.000 0.245 109 I C 2.370 178.558 176.117 0.119 0.000 1.102 109 I CA 0.975 62.318 61.300 0.071 0.000 1.385 109 I CB -0.064 37.955 38.000 0.031 0.000 1.064 109 I HN 0.032 nan 8.210 nan 0.000 0.414 110 K N 1.716 122.167 120.400 0.085 0.000 2.148 110 K HA -0.052 4.268 4.320 0.001 0.000 0.204 110 K C 1.988 178.632 176.600 0.073 0.000 1.050 110 K CA 1.494 57.843 56.287 0.103 0.000 0.942 110 K CB -0.303 32.250 32.500 0.088 0.000 0.724 110 K HN 0.245 nan 8.250 nan 0.000 0.446 111 A N 0.475 123.315 122.820 0.032 0.000 2.019 111 A HA -0.151 4.170 4.320 0.001 0.000 0.219 111 A C 2.039 179.604 177.584 -0.032 0.000 1.164 111 A CA 1.794 53.835 52.037 0.006 0.000 0.644 111 A CB -0.394 18.603 19.000 -0.005 0.000 0.805 111 A HN 0.382 nan 8.150 nan 0.000 0.449 112 K N -2.407 117.947 120.400 -0.077 0.000 2.284 112 K HA 0.051 4.372 4.320 0.001 0.000 0.198 112 K C -0.470 175.908 176.600 -0.370 0.000 1.048 112 K CA 0.455 56.592 56.287 -0.251 0.000 0.987 112 K CB 0.138 32.421 32.500 -0.361 0.000 0.800 112 K HN 0.432 nan 8.250 nan 0.000 0.486 113 Y N 0.833 121.126 120.300 -0.012 0.000 2.480 113 Y HA 0.264 4.814 4.550 0.001 0.000 0.356 113 Y C -2.072 173.893 175.900 0.109 0.000 0.922 113 Y CA -2.338 55.767 58.100 0.008 0.000 1.146 113 Y CB 1.236 39.564 38.460 -0.221 0.000 1.185 113 Y HN 0.109 nan 8.280 nan 0.000 0.624 114 P HA -0.208 nan 4.420 nan 0.000 0.222 114 P C 0.872 178.281 177.300 0.182 0.000 1.142 114 P CA 1.532 64.725 63.100 0.155 0.000 0.788 114 P CB 0.566 32.322 31.700 0.093 0.000 0.767 115 D N -1.964 118.592 120.400 0.259 0.000 2.347 115 D HA -0.038 4.602 4.640 0.001 0.000 0.213 115 D C 0.384 176.782 176.300 0.164 0.000 0.985 115 D CA 0.249 54.368 54.000 0.198 0.000 0.879 115 D CB -0.193 40.733 40.800 0.209 0.000 0.919 115 D HN 0.163 nan 8.370 nan 0.000 0.526 116 Y N 0.477 120.814 120.300 0.063 0.000 2.432 116 Y HA 0.293 4.843 4.550 0.000 0.000 0.322 116 Y C 0.482 176.384 175.900 0.003 0.000 1.246 116 Y CA -1.039 57.062 58.100 0.000 0.000 1.268 116 Y CB 0.988 39.412 38.460 -0.059 0.000 1.276 116 Y HN -0.255 nan 8.280 nan 0.000 0.499 117 E N 1.565 121.844 120.200 0.131 0.000 2.081 117 E HA 0.429 4.780 4.350 0.001 0.000 0.276 117 E C -1.857 174.803 176.600 0.100 0.000 0.950 117 E CA -0.485 55.964 56.400 0.081 0.000 0.776 117 E CB 0.821 30.534 29.700 0.022 0.000 1.094 117 E HN 0.385 nan 8.360 nan 0.000 0.402 118 V N 4.556 124.534 119.914 0.106 0.000 2.370 118 V HA 0.434 4.554 4.120 0.001 0.000 0.283 118 V C 0.184 176.360 176.094 0.137 0.000 1.023 118 V CA -0.523 61.839 62.300 0.103 0.000 0.857 118 V CB 1.198 33.078 31.823 0.095 0.000 0.985 118 V HN 0.842 nan 8.190 nan 0.000 0.443 119 T N 1.135 115.784 114.554 0.159 0.000 2.883 119 T HA 0.775 5.125 4.350 0.001 0.000 0.296 119 T C -1.134 173.679 174.700 0.189 0.000 1.117 119 T CA -0.737 61.480 62.100 0.195 0.000 1.006 119 T CB 2.591 71.561 68.868 0.169 0.000 1.191 119 T HN 0.843 nan 8.240 nan 0.000 0.508 120 W N 0.169 121.463 121.300 -0.011 0.000 2.962 120 W HA 0.856 5.516 4.660 0.000 0.000 0.341 120 W C -1.298 175.246 176.519 0.041 0.000 1.155 120 W CA -1.713 55.548 57.345 -0.139 0.000 1.165 120 W CB 1.122 30.585 29.460 0.005 0.000 1.435 120 W HN 1.050 nan 8.180 nan 0.000 0.546 121 A N 2.237 125.184 122.820 0.211 0.000 2.483 121 A HA 0.778 5.098 4.320 0.001 0.000 0.286 121 A C -0.254 177.560 177.584 0.384 0.000 1.207 121 A CA -0.492 51.673 52.037 0.213 0.000 0.764 121 A CB 0.467 19.641 19.000 0.290 0.000 1.341 121 A HN 1.129 nan 8.150 nan 0.000 0.428 122 N N 0.000 118.855 118.700 0.258 0.000 1.763 122 N HA 0.000 4.740 4.740 0.001 0.000 0.220 122 N CA 0.000 53.217 53.050 0.279 0.000 0.885 122 N CB 0.000 38.659 38.487 0.287 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667