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 1mjv_1_B DATA FIRST_RESID 13 DATA SEQUENCE MVVKFMDVYQ RSYcHPIETL VDIFQEYPDE IEYIFKPSAV PLMRcGGAcN DATA SEQUENCE DEGLEcVPTE ESNITMQIMR IKPHQGQHIG EMSFLQHNKc EcRPKK 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 13 M HA 0.000 nan 4.480 nan 0.000 0.227 13 M C 0.000 176.311 176.300 0.018 0.000 1.140 13 M CA 0.000 55.308 55.300 0.014 0.000 0.988 13 M CB 0.000 32.608 32.600 0.013 0.000 1.302 14 V N 1.562 121.489 119.914 0.022 0.000 2.638 14 V HA 0.667 4.788 4.120 0.003 0.000 0.306 14 V C -0.436 175.678 176.094 0.033 0.000 1.052 14 V CA -1.166 61.152 62.300 0.029 0.000 0.885 14 V CB 1.298 33.141 31.823 0.033 0.000 0.999 14 V HN 1.037 nan 8.190 nan 0.000 0.424 15 V N 5.128 125.064 119.914 0.036 0.000 2.508 15 V HA 0.202 4.323 4.120 0.003 0.000 0.281 15 V C 0.632 176.760 176.094 0.056 0.000 1.041 15 V CA -0.518 61.803 62.300 0.035 0.000 1.016 15 V CB 0.847 32.687 31.823 0.028 0.000 0.984 15 V HN 0.990 nan 8.190 nan 0.000 0.478 16 K N 4.094 124.526 120.400 0.052 0.000 2.295 16 K HA 0.134 4.456 4.320 0.003 0.000 0.270 16 K C 0.896 177.560 176.600 0.108 0.000 1.011 16 K CA -0.334 56.004 56.287 0.085 0.000 0.953 16 K CB 0.553 33.092 32.500 0.065 0.000 0.956 16 K HN 0.385 nan 8.250 nan 0.000 0.477 17 F N 3.465 123.434 119.950 0.032 0.000 2.087 17 F HA -0.314 4.212 4.527 -0.002 0.000 0.299 17 F C 2.193 178.038 175.800 0.074 0.000 1.100 17 F CA 2.392 60.421 58.000 0.048 0.000 1.226 17 F CB -0.241 38.774 39.000 0.026 0.000 0.983 17 F HN 0.831 nan 8.300 nan 0.000 0.479 18 M N -0.087 119.441 119.600 -0.120 0.000 2.108 18 M HA -0.243 4.239 4.480 0.003 0.000 0.261 18 M C 1.524 177.726 176.300 -0.163 0.000 1.066 18 M CA 2.477 57.668 55.300 -0.181 0.000 1.107 18 M CB -0.531 32.056 32.600 -0.023 0.000 1.356 18 M HN 0.061 nan 8.290 nan 0.000 0.406 19 D N 0.108 120.449 120.400 -0.099 0.000 2.123 19 D HA -0.091 4.550 4.640 0.003 0.000 0.200 19 D C 2.169 178.411 176.300 -0.097 0.000 0.976 19 D CA 1.287 55.241 54.000 -0.077 0.000 0.831 19 D CB -0.478 40.298 40.800 -0.039 0.000 0.974 19 D HN 0.286 nan 8.370 nan 0.000 0.469 20 V N 0.723 120.576 119.914 -0.102 0.000 2.252 20 V HA -0.303 3.818 4.120 0.003 0.000 0.249 20 V C 2.230 178.251 176.094 -0.122 0.000 1.056 20 V CA 1.621 63.874 62.300 -0.079 0.000 1.022 20 V CB -0.644 31.171 31.823 -0.014 0.000 0.641 20 V HN 0.181 nan 8.190 nan 0.000 0.445 21 Y N 0.657 120.715 120.300 -0.403 0.000 2.145 21 Y HA -0.303 4.246 4.550 -0.002 0.000 0.286 21 Y C 2.714 178.534 175.900 -0.134 0.000 1.145 21 Y CA 2.319 60.226 58.100 -0.321 0.000 1.148 21 Y CB -0.394 37.716 38.460 -0.583 0.000 0.981 21 Y HN 0.294 nan 8.280 nan 0.000 0.507 22 Q N 0.686 120.414 119.800 -0.120 0.000 2.096 22 Q HA -0.188 4.154 4.340 0.003 0.000 0.204 22 Q C 2.110 178.017 176.000 -0.155 0.000 0.982 22 Q CA 2.053 57.778 55.803 -0.129 0.000 0.850 22 Q CB -0.252 28.424 28.738 -0.104 0.000 0.901 22 Q HN 0.444 nan 8.270 nan 0.000 0.422 23 R N -0.762 119.649 120.500 -0.147 0.000 2.189 23 R HA 0.076 4.417 4.340 0.003 0.000 0.218 23 R C 1.867 178.093 176.300 -0.123 0.000 1.074 23 R CA 1.125 57.129 56.100 -0.162 0.000 0.991 23 R CB 0.099 30.340 30.300 -0.098 0.000 0.883 23 R HN 0.125 nan 8.270 nan 0.000 0.457 24 S N -0.268 115.360 115.700 -0.119 0.000 2.548 24 S HA 0.013 4.485 4.470 0.003 0.000 0.215 24 S C -0.010 174.520 174.600 -0.116 0.000 0.976 24 S CA -0.288 57.860 58.200 -0.087 0.000 0.908 24 S CB -0.034 63.098 63.200 -0.113 0.000 0.781 24 S HN 0.245 nan 8.310 nan 0.000 0.519 25 Y N 2.082 122.209 120.300 -0.288 0.000 2.359 25 Y HA 0.211 4.771 4.550 0.015 0.000 0.330 25 Y C 0.804 176.720 175.900 0.026 0.000 1.143 25 Y CA -1.239 56.706 58.100 -0.259 0.000 1.318 25 Y CB 0.315 38.577 38.460 -0.330 0.000 1.234 25 Y HN 0.155 nan 8.280 nan 0.000 0.522 26 c N 9.548 127.779 118.600 -0.615 0.000 1.576 26 c HA -0.005 4.567 4.570 0.003 0.000 0.442 26 c C -0.245 173.875 174.090 0.049 0.000 1.502 26 c CA 1.023 57.154 56.329 -0.330 0.000 1.594 26 c CB -2.436 39.761 42.510 -0.523 0.000 2.922 26 c HN 1.007 nan 8.230 nan 0.000 0.574 27 H N 3.094 122.118 119.070 -0.077 0.000 2.935 27 H HA 0.431 4.989 4.556 0.003 0.000 0.297 27 H C -3.479 171.847 175.328 -0.003 0.000 1.423 27 H CA -1.786 54.257 56.048 -0.010 0.000 1.161 27 H CB 0.438 30.211 29.762 0.019 0.000 1.841 27 H HN 0.265 nan 8.280 nan 0.000 0.506 28 P HA 0.300 nan 4.420 nan 0.000 0.271 28 P C -0.243 176.928 177.300 -0.215 0.000 1.233 28 P CA 0.185 63.225 63.100 -0.100 0.000 0.764 28 P CB 0.323 32.038 31.700 0.025 0.000 0.825 29 I N 1.932 122.363 120.570 -0.232 0.000 2.436 29 I HA 0.245 4.417 4.170 0.003 0.000 0.289 29 I C 0.699 176.756 176.117 -0.099 0.000 1.010 29 I CA -1.024 60.163 61.300 -0.189 0.000 1.098 29 I CB 1.821 39.675 38.000 -0.243 0.000 1.266 29 I HN 0.273 nan 8.210 nan 0.000 0.434 30 E N 4.792 124.957 120.200 -0.058 0.000 2.498 30 E HA 0.076 4.428 4.350 0.003 0.000 0.252 30 E C -0.978 175.581 176.600 -0.067 0.000 1.025 30 E CA 0.450 56.816 56.400 -0.057 0.000 0.938 30 E CB 0.499 30.177 29.700 -0.036 0.000 0.947 30 E HN 0.525 nan 8.360 nan 0.000 0.478 31 T N 5.256 119.758 114.554 -0.086 0.000 2.861 31 T HA 0.285 4.637 4.350 0.003 0.000 0.287 31 T C -0.133 174.511 174.700 -0.094 0.000 1.003 31 T CA -0.729 61.320 62.100 -0.084 0.000 0.977 31 T CB 0.804 69.617 68.868 -0.092 0.000 0.996 31 T HN 0.424 nan 8.240 nan 0.000 0.448 32 L N 3.349 124.526 121.223 -0.077 0.000 2.433 32 L HA 0.335 4.677 4.340 0.003 0.000 0.275 32 L C -0.449 176.369 176.870 -0.087 0.000 1.128 32 L CA -0.348 54.442 54.840 -0.084 0.000 0.875 32 L CB 0.419 42.444 42.059 -0.058 0.000 1.171 32 L HN 0.368 nan 8.230 nan 0.000 0.463 33 V N 3.049 122.888 119.914 -0.124 0.000 2.417 33 V HA 0.114 4.235 4.120 0.003 0.000 0.291 33 V C -0.074 175.967 176.094 -0.087 0.000 1.024 33 V CA -0.802 61.435 62.300 -0.105 0.000 0.861 33 V CB 1.974 33.716 31.823 -0.135 0.000 0.985 33 V HN 0.633 nan 8.190 nan 0.000 0.436 34 D N 3.389 123.781 120.400 -0.014 0.000 2.382 34 D HA 0.156 4.798 4.640 0.003 0.000 0.259 34 D C 1.182 177.530 176.300 0.079 0.000 1.224 34 D CA 0.171 54.200 54.000 0.048 0.000 0.894 34 D CB 0.681 41.541 40.800 0.101 0.000 1.127 34 D HN 0.469 nan 8.370 nan 0.000 0.487 35 I N 3.340 123.947 120.570 0.062 0.000 2.163 35 I HA -0.262 3.910 4.170 0.003 0.000 0.243 35 I C 1.942 178.137 176.117 0.129 0.000 1.085 35 I CA 0.798 62.117 61.300 0.031 0.000 1.347 35 I CB -0.340 37.518 38.000 -0.236 0.000 1.044 35 I HN 0.545 nan 8.210 nan 0.000 0.408 36 F N 1.624 121.670 119.950 0.161 0.000 2.250 36 F HA -0.281 4.247 4.527 0.001 0.000 0.301 36 F C 2.613 178.528 175.800 0.190 0.000 1.077 36 F CA 1.851 60.014 58.000 0.271 0.000 1.348 36 F CB -0.424 38.745 39.000 0.283 0.000 1.040 36 F HN 0.122 nan 8.300 nan 0.000 0.509 37 Q N 0.017 119.884 119.800 0.112 0.000 2.119 37 Q HA -0.172 4.169 4.340 0.003 0.000 0.201 37 Q C 1.690 177.664 176.000 -0.042 0.000 0.972 37 Q CA 1.521 57.323 55.803 -0.001 0.000 0.847 37 Q CB -0.142 28.633 28.738 0.063 0.000 0.903 37 Q HN 0.373 nan 8.270 nan 0.000 0.433 38 E N -0.507 119.730 120.200 0.061 0.000 2.371 38 E HA -0.067 4.285 4.350 0.003 0.000 0.194 38 E C -0.199 176.374 176.600 -0.046 0.000 1.012 38 E CA 0.579 57.020 56.400 0.070 0.000 0.860 38 E CB 0.351 30.234 29.700 0.305 0.000 0.811 38 E HN 0.383 nan 8.360 nan 0.000 0.502 39 Y N 0.129 120.331 120.300 -0.163 0.000 2.477 39 Y HA 0.199 4.751 4.550 0.002 0.000 0.340 39 Y C -1.773 173.956 175.900 -0.286 0.000 0.987 39 Y CA -2.093 55.911 58.100 -0.161 0.000 1.127 39 Y CB 1.216 39.606 38.460 -0.116 0.000 1.139 39 Y HN -0.047 nan 8.280 nan 0.000 0.637 40 P HA -0.153 nan 4.420 nan 0.000 0.231 40 P C 0.657 177.793 177.300 -0.274 0.000 1.158 40 P CA 1.459 64.117 63.100 -0.738 0.000 0.763 40 P CB 0.383 31.803 31.700 -0.467 0.000 0.805 41 D N -0.638 119.736 120.400 -0.043 0.000 2.340 41 D HA -0.059 4.582 4.640 0.003 0.000 0.220 41 D C 0.417 176.843 176.300 0.211 0.000 1.039 41 D CA 0.348 54.397 54.000 0.082 0.000 0.866 41 D CB -0.327 40.510 40.800 0.060 0.000 0.913 41 D HN 0.099 nan 8.370 nan 0.000 0.523 42 E N 1.069 121.467 120.200 0.330 0.000 2.232 42 E HA 0.195 4.546 4.350 0.003 0.000 0.296 42 E C 1.460 178.383 176.600 0.539 0.000 1.372 42 E CA -0.309 56.391 56.400 0.499 0.000 1.527 42 E CB 0.366 30.514 29.700 0.745 0.000 1.424 42 E HN 0.424 nan 8.360 nan 0.000 0.485 43 I N 0.462 121.265 120.570 0.388 0.000 2.099 43 I HA -0.346 3.825 4.170 0.003 0.000 0.239 43 I C 1.926 178.075 176.117 0.053 0.000 1.066 43 I CA 1.465 62.932 61.300 0.278 0.000 1.324 43 I CB -0.225 37.870 38.000 0.159 0.000 1.037 43 I HN 0.235 nan 8.210 nan 0.000 0.401 44 E N -0.268 119.901 120.200 -0.053 0.000 2.333 44 E HA -0.145 4.206 4.350 0.003 0.000 0.198 44 E C -0.074 176.307 176.600 -0.364 0.000 1.007 44 E CA 0.725 56.980 56.400 -0.242 0.000 0.845 44 E CB -0.191 29.297 29.700 -0.352 0.000 0.766 44 E HN 0.502 nan 8.360 nan 0.000 0.507 45 Y N 0.126 120.301 120.300 -0.209 0.000 2.352 45 Y HA 0.386 4.938 4.550 0.002 0.000 0.326 45 Y C 0.323 175.835 175.900 -0.647 0.000 1.166 45 Y CA -0.853 56.962 58.100 -0.476 0.000 1.182 45 Y CB 1.246 39.256 38.460 -0.749 0.000 1.216 45 Y HN -0.169 nan 8.280 nan 0.000 0.474 46 I N 3.705 124.052 120.570 -0.373 0.000 2.362 46 I HA 0.265 4.437 4.170 0.003 0.000 0.289 46 I C -1.081 174.803 176.117 -0.388 0.000 0.994 46 I CA -0.458 60.649 61.300 -0.321 0.000 1.158 46 I CB 0.870 38.770 38.000 -0.166 0.000 1.315 46 I HN 0.418 nan 8.210 nan 0.000 0.451 47 F N 5.469 125.450 119.950 0.052 0.000 2.399 47 F HA 0.502 5.030 4.527 0.003 0.000 0.334 47 F C 0.281 176.085 175.800 0.008 0.000 1.097 47 F CA -0.610 57.403 58.000 0.021 0.000 1.076 47 F CB 1.308 40.328 39.000 0.032 0.000 1.162 47 F HN 0.288 nan 8.300 nan 0.000 0.495 48 K N 5.092 125.602 120.400 0.184 0.000 2.541 48 K HA 0.412 4.733 4.320 0.003 0.000 0.250 48 K C -2.986 173.660 176.600 0.076 0.000 0.950 48 K CA -2.022 54.323 56.287 0.097 0.000 0.805 48 K CB 1.888 34.418 32.500 0.050 0.000 1.166 48 K HN 0.212 nan 8.250 nan 0.000 0.430 49 P HA -0.019 nan 4.420 nan 0.000 0.272 49 P C 0.279 177.622 177.300 0.070 0.000 1.230 49 P CA -0.189 62.933 63.100 0.037 0.000 0.788 49 P CB 1.364 33.065 31.700 0.001 0.000 0.949 50 S N 0.621 116.365 115.700 0.074 0.000 2.481 50 S HA 0.176 4.647 4.470 0.003 0.000 0.231 50 S C 0.813 175.455 174.600 0.069 0.000 0.996 50 S CA 0.331 58.603 58.200 0.120 0.000 0.942 50 S CB -0.339 62.921 63.200 0.100 0.000 0.768 50 S HN 0.755 nan 8.310 nan 0.000 0.520 51 A N 0.861 123.680 122.820 -0.001 0.000 2.515 51 A HA 0.731 5.053 4.320 0.003 0.000 0.298 51 A C -0.540 176.965 177.584 -0.130 0.000 1.059 51 A CA -0.547 51.452 52.037 -0.063 0.000 0.698 51 A CB 1.752 20.730 19.000 -0.036 0.000 1.289 51 A HN 0.965 nan 8.150 nan 0.000 0.404 52 V N -1.109 118.661 119.914 -0.240 0.000 2.960 52 V HA 0.901 5.022 4.120 0.003 0.000 0.315 52 V C -2.934 173.015 176.094 -0.241 0.000 1.087 52 V CA -2.661 59.477 62.300 -0.270 0.000 0.982 52 V CB 2.046 33.605 31.823 -0.441 0.000 1.039 52 V HN 0.708 nan 8.190 nan 0.000 0.437 53 P HA 0.512 nan 4.420 nan 0.000 0.287 53 P C -1.178 176.027 177.300 -0.157 0.000 1.294 53 P CA -0.077 62.938 63.100 -0.141 0.000 0.776 53 P CB 1.095 32.738 31.700 -0.094 0.000 0.889 54 L N 3.398 124.529 121.223 -0.154 0.000 2.388 54 L HA 0.505 4.846 4.340 0.003 0.000 0.264 54 L C 0.386 177.179 176.870 -0.128 0.000 0.998 54 L CA -1.232 53.521 54.840 -0.146 0.000 0.817 54 L CB 2.098 44.047 42.059 -0.183 0.000 1.338 54 L HN 0.158 nan 8.230 nan 0.000 0.414 55 M N 3.117 122.654 119.600 -0.106 0.000 2.184 55 M HA 0.332 4.813 4.480 0.003 0.000 0.351 55 M C -0.504 175.703 176.300 -0.155 0.000 1.395 55 M CA 0.135 55.383 55.300 -0.088 0.000 1.117 55 M CB 0.134 32.715 32.600 -0.031 0.000 1.708 55 M HN 0.370 nan 8.290 nan 0.000 0.468 56 R N 1.602 122.018 120.500 -0.140 0.000 2.621 56 R HA 0.395 4.737 4.340 0.003 0.000 0.284 56 R C -1.154 175.166 176.300 0.032 0.000 0.998 56 R CA -0.574 55.438 56.100 -0.147 0.000 0.895 56 R CB 1.558 31.734 30.300 -0.205 0.000 1.195 56 R HN 0.701 nan 8.270 nan 0.000 0.450 57 c N 1.574 120.351 118.600 0.295 0.000 2.596 57 c HA 0.522 5.094 4.570 0.003 0.000 0.414 57 c C 1.185 175.248 174.090 -0.046 0.000 1.396 57 c CA 0.314 56.678 56.329 0.057 0.000 1.698 57 c CB -0.466 42.052 42.510 0.014 0.000 2.572 57 c HN 0.820 nan 8.230 nan 0.000 0.604 58 G N 1.330 110.037 108.800 -0.154 0.000 2.703 58 G HA2 0.772 4.733 3.960 0.003 0.000 0.294 58 G HA3 0.772 4.733 3.960 0.003 0.000 0.294 58 G C -0.685 174.109 174.900 -0.177 0.000 1.451 58 G CA 0.386 45.398 45.100 -0.148 0.000 0.869 58 G HN 1.573 nan 8.290 nan 0.000 0.516 59 G N -1.177 107.542 108.800 -0.135 0.000 2.355 59 G HA2 0.553 4.515 3.960 0.003 0.000 0.619 59 G HA3 0.553 4.515 3.960 0.003 0.000 0.619 59 G C -0.058 174.720 174.900 -0.203 0.000 1.337 59 G CA 0.138 45.154 45.100 -0.141 0.000 0.993 59 G HN 2.134 nan 8.290 nan 0.000 0.599 60 A N -1.180 121.491 122.820 -0.248 0.000 2.304 60 A HA 0.729 5.051 4.320 0.003 0.000 0.271 60 A C 0.525 177.857 177.584 -0.421 0.000 1.091 60 A CA 0.531 52.427 52.037 -0.234 0.000 0.812 60 A CB 0.491 19.411 19.000 -0.133 0.000 1.056 60 A HN 1.808 nan 8.150 nan 0.000 0.489 61 c N 0.261 118.768 118.600 -0.155 0.000 2.779 61 c HA 0.402 4.973 4.570 0.003 0.000 0.314 61 c C 1.621 175.849 174.090 0.230 0.000 1.231 61 c CA -0.758 55.541 56.329 -0.049 0.000 1.652 61 c CB 1.607 44.089 42.510 -0.045 0.000 2.198 61 c HN 1.002 nan 8.230 nan 0.000 0.483 62 N N 1.507 120.415 118.700 0.346 0.000 2.120 62 N HA -0.086 4.656 4.740 0.003 0.000 0.188 62 N C 0.099 175.714 175.510 0.176 0.000 1.024 62 N CA 1.457 54.691 53.050 0.307 0.000 0.852 62 N CB -0.242 38.392 38.487 0.244 0.000 1.003 62 N HN 0.946 nan 8.380 nan 0.000 0.424 63 D N -1.295 119.180 120.400 0.125 0.000 2.423 63 D HA 0.219 4.860 4.640 0.003 0.000 0.235 63 D C -0.114 176.225 176.300 0.064 0.000 1.011 63 D CA -0.630 53.420 54.000 0.083 0.000 0.963 63 D CB 1.178 42.015 40.800 0.063 0.000 1.349 63 D HN -0.118 nan 8.370 nan 0.000 0.508 64 E N 0.318 120.548 120.200 0.049 0.000 2.511 64 E HA 0.091 4.443 4.350 0.003 0.000 0.196 64 E C 1.357 177.972 176.600 0.025 0.000 1.066 64 E CA 0.304 56.725 56.400 0.035 0.000 0.871 64 E CB 0.040 29.759 29.700 0.032 0.000 0.863 64 E HN 0.631 nan 8.360 nan 0.000 0.520 65 G N 0.660 109.476 108.800 0.027 0.000 3.141 65 G HA2 0.170 4.132 3.960 0.003 0.000 0.218 65 G HA3 0.170 4.132 3.960 0.003 0.000 0.218 65 G C 0.297 175.207 174.900 0.017 0.000 1.170 65 G CA -0.079 45.033 45.100 0.019 0.000 0.769 65 G HN -0.007 nan 8.290 nan 0.000 0.546 66 L N 0.003 121.236 121.223 0.018 0.000 2.323 66 L HA 0.678 5.019 4.340 0.003 0.000 0.265 66 L C -0.579 176.286 176.870 -0.009 0.000 1.012 66 L CA -1.135 53.710 54.840 0.009 0.000 0.820 66 L CB 2.353 44.425 42.059 0.023 0.000 1.334 66 L HN 0.263 nan 8.230 nan 0.000 0.427 67 E N -0.067 120.119 120.200 -0.024 0.000 2.356 67 E HA 0.341 4.693 4.350 0.003 0.000 0.275 67 E C -1.529 175.033 176.600 -0.064 0.000 0.904 67 E CA -0.871 55.503 56.400 -0.042 0.000 0.757 67 E CB 2.051 31.732 29.700 -0.032 0.000 1.232 67 E HN 0.477 nan 8.360 nan 0.000 0.442 68 c N 3.232 121.778 118.600 -0.089 0.000 2.464 68 c HA 0.554 5.125 4.570 0.003 0.000 0.370 68 c C 0.161 174.196 174.090 -0.093 0.000 1.267 68 c CA 0.009 56.271 56.329 -0.112 0.000 1.781 68 c CB -1.393 41.030 42.510 -0.146 0.000 2.431 68 c HN 0.507 nan 8.230 nan 0.000 0.556 69 V N 4.749 124.604 119.914 -0.098 0.000 3.102 69 V HA 0.806 4.928 4.120 0.003 0.000 0.312 69 V C -2.692 173.291 176.094 -0.184 0.000 1.135 69 V CA -2.194 60.028 62.300 -0.130 0.000 1.022 69 V CB 1.927 33.690 31.823 -0.100 0.000 1.056 69 V HN 0.687 nan 8.190 nan 0.000 0.436 70 P HA 0.275 nan 4.420 nan 0.000 0.275 70 P C 0.172 177.358 177.300 -0.189 0.000 1.227 70 P CA 0.241 63.116 63.100 -0.375 0.000 0.781 70 P CB 1.419 32.629 31.700 -0.817 0.000 0.906 71 T N -1.626 112.858 114.554 -0.115 0.000 3.043 71 T HA 0.257 4.609 4.350 0.003 0.000 0.272 71 T C 0.091 174.766 174.700 -0.042 0.000 0.990 71 T CA -0.185 61.876 62.100 -0.064 0.000 0.897 71 T CB 0.213 69.059 68.868 -0.036 0.000 1.111 71 T HN 0.527 nan 8.240 nan 0.000 0.529 72 E N 0.998 121.173 120.200 -0.041 0.000 2.347 72 E HA 0.382 4.733 4.350 0.003 0.000 0.285 72 E C -1.552 175.054 176.600 0.010 0.000 0.925 72 E CA -0.594 55.800 56.400 -0.010 0.000 0.779 72 E CB 1.717 31.419 29.700 0.003 0.000 1.233 72 E HN 0.560 nan 8.360 nan 0.000 0.414 73 E N 1.729 121.945 120.200 0.027 0.000 2.456 73 E HA 0.776 5.127 4.350 0.003 0.000 0.276 73 E C -1.128 175.504 176.600 0.053 0.000 0.981 73 E CA -0.888 55.553 56.400 0.070 0.000 0.814 73 E CB 1.982 31.742 29.700 0.100 0.000 1.382 73 E HN 0.452 nan 8.360 nan 0.000 0.459 74 S N 0.039 115.776 115.700 0.061 0.000 2.661 74 S HA 0.495 4.967 4.470 0.003 0.000 0.268 74 S C -1.332 173.294 174.600 0.044 0.000 1.162 74 S CA -1.137 57.088 58.200 0.041 0.000 0.817 74 S CB 0.707 63.928 63.200 0.034 0.000 1.141 74 S HN 0.603 nan 8.310 nan 0.000 0.477 75 N N -0.592 118.129 118.700 0.035 0.000 2.335 75 N HA 0.794 5.536 4.740 0.003 0.000 0.304 75 N C -1.629 173.910 175.510 0.048 0.000 1.135 75 N CA -0.603 52.471 53.050 0.040 0.000 0.817 75 N CB 1.795 40.294 38.487 0.020 0.000 1.294 75 N HN 0.651 nan 8.380 nan 0.000 0.497 76 I N 0.366 120.983 120.570 0.078 0.000 2.619 76 I HA 0.395 4.567 4.170 0.003 0.000 0.292 76 I C -1.124 175.062 176.117 0.115 0.000 1.100 76 I CA -0.168 61.183 61.300 0.086 0.000 1.043 76 I CB 2.086 40.139 38.000 0.088 0.000 1.239 76 I HN 0.441 nan 8.210 nan 0.000 0.420 77 T N 8.301 122.900 114.554 0.075 0.000 2.794 77 T HA 0.672 5.024 4.350 0.003 0.000 0.280 77 T C -0.331 174.420 174.700 0.085 0.000 0.987 77 T CA -0.420 61.715 62.100 0.057 0.000 0.993 77 T CB 0.819 69.694 68.868 0.011 0.000 0.939 77 T HN 0.483 nan 8.240 nan 0.000 0.449 78 M N 2.212 121.886 119.600 0.124 0.000 2.591 78 M HA 0.377 4.858 4.480 0.003 0.000 0.306 78 M C -0.384 175.960 176.300 0.073 0.000 1.190 78 M CA -0.875 54.493 55.300 0.114 0.000 0.889 78 M CB 2.570 35.273 32.600 0.171 0.000 1.728 78 M HN 0.379 nan 8.290 nan 0.000 0.458 79 Q N 2.585 122.412 119.800 0.045 0.000 2.307 79 Q HA 0.443 4.784 4.340 0.003 0.000 0.259 79 Q C -1.015 175.008 176.000 0.039 0.000 0.998 79 Q CA -0.024 55.796 55.803 0.028 0.000 0.923 79 Q CB 1.031 29.780 28.738 0.019 0.000 1.196 79 Q HN 0.389 nan 8.270 nan 0.000 0.416 80 I N 2.624 123.216 120.570 0.037 0.000 2.530 80 I HA 0.328 4.500 4.170 0.003 0.000 0.297 80 I C -0.015 176.140 176.117 0.062 0.000 1.011 80 I CA -0.889 60.446 61.300 0.058 0.000 1.107 80 I CB 1.628 39.665 38.000 0.062 0.000 1.285 80 I HN 0.663 nan 8.210 nan 0.000 0.436 81 M N 5.905 125.551 119.600 0.077 0.000 2.120 81 M HA 0.336 4.818 4.480 0.003 0.000 0.354 81 M C -0.565 175.778 176.300 0.072 0.000 1.287 81 M CA -0.150 55.189 55.300 0.065 0.000 1.103 81 M CB 0.376 33.006 32.600 0.050 0.000 1.623 81 M HN 0.457 nan 8.290 nan 0.000 0.471 82 R N 6.008 126.518 120.500 0.016 0.000 2.295 82 R HA 0.600 4.942 4.340 0.003 0.000 0.324 82 R C -1.233 175.056 176.300 -0.018 0.000 0.968 82 R CA -0.334 55.706 56.100 -0.101 0.000 0.837 82 R CB 1.074 31.158 30.300 -0.359 0.000 1.133 82 R HN 0.711 nan 8.270 nan 0.000 0.450 83 I N 2.672 123.238 120.570 -0.007 0.000 2.406 83 I HA 0.326 4.497 4.170 0.003 0.000 0.290 83 I C -0.253 175.850 176.117 -0.023 0.000 0.999 83 I CA -0.783 60.508 61.300 -0.016 0.000 1.124 83 I CB 1.932 39.898 38.000 -0.057 0.000 1.289 83 I HN 0.333 nan 8.210 nan 0.000 0.441 84 K N 6.806 127.160 120.400 -0.077 0.000 2.464 84 K HA 0.400 4.722 4.320 0.003 0.000 0.252 84 K C -2.574 173.944 176.600 -0.138 0.000 1.000 84 K CA -1.715 54.476 56.287 -0.159 0.000 0.951 84 K CB 1.180 33.554 32.500 -0.210 0.000 1.183 84 K HN 0.193 nan 8.250 nan 0.000 0.445 85 P HA -0.190 nan 4.420 nan 0.000 0.262 85 P C -0.769 176.447 177.300 -0.140 0.000 1.151 85 P CA 0.768 63.736 63.100 -0.219 0.000 0.757 85 P CB 0.202 31.779 31.700 -0.205 0.000 0.754 86 H N 1.955 120.995 119.070 -0.049 0.000 2.626 86 H HA -0.192 4.366 4.556 0.003 0.000 0.317 86 H C 0.340 175.642 175.328 -0.044 0.000 1.140 86 H CA 1.077 57.101 56.048 -0.039 0.000 1.134 86 H CB -1.652 28.088 29.762 -0.037 0.000 1.486 86 H HN 0.669 nan 8.280 nan 0.000 0.417 87 Q N -1.451 118.362 119.800 0.022 0.000 1.842 87 Q HA 0.302 4.643 4.340 0.003 0.000 0.180 87 Q C 1.043 177.026 176.000 -0.029 0.000 0.751 87 Q CA 0.322 56.119 55.803 -0.009 0.000 0.861 87 Q CB 1.861 30.567 28.738 -0.054 0.000 1.223 87 Q HN 0.649 nan 8.270 nan 0.000 0.401 88 G N 2.286 111.073 108.800 -0.022 0.000 2.660 88 G HA2 -0.208 3.753 3.960 0.003 0.000 0.247 88 G HA3 -0.208 3.753 3.960 0.003 0.000 0.247 88 G C -0.928 173.943 174.900 -0.047 0.000 1.328 88 G CA -0.301 44.794 45.100 -0.008 0.000 0.884 88 G HN 0.176 nan 8.290 nan 0.000 0.531 89 Q N -1.106 118.705 119.800 0.018 0.000 2.421 89 Q HA 0.787 5.128 4.340 0.003 0.000 0.280 89 Q C -1.020 175.116 176.000 0.228 0.000 1.085 89 Q CA -1.059 54.760 55.803 0.027 0.000 0.807 89 Q CB 2.193 30.954 28.738 0.037 0.000 1.405 89 Q HN 0.844 nan 8.270 nan 0.000 0.419 90 H N 0.860 119.948 119.070 0.031 0.000 2.768 90 H HA 0.481 5.039 4.556 0.003 0.000 0.371 90 H C -0.746 174.582 175.328 0.001 0.000 1.151 90 H CA -1.195 54.864 56.048 0.018 0.000 1.165 90 H CB 2.012 31.789 29.762 0.026 0.000 1.722 90 H HN 0.444 nan 8.280 nan 0.000 0.543 91 I N 2.392 123.030 120.570 0.113 0.000 2.336 91 I HA 0.339 4.511 4.170 0.003 0.000 0.292 91 I C 0.656 176.794 176.117 0.035 0.000 0.991 91 I CA 0.161 61.495 61.300 0.056 0.000 1.227 91 I CB 0.989 39.009 38.000 0.032 0.000 1.366 91 I HN 0.737 nan 8.210 nan 0.000 0.466 92 G N 5.145 113.955 108.800 0.017 0.000 2.659 92 G HA2 0.497 4.459 3.960 0.003 0.000 0.296 92 G HA3 0.497 4.459 3.960 0.003 0.000 0.296 92 G C -1.010 173.871 174.900 -0.030 0.000 1.369 92 G CA -0.559 44.535 45.100 -0.010 0.000 0.937 92 G HN 0.536 nan 8.290 nan 0.000 0.485 93 E N 0.481 120.658 120.200 -0.039 0.000 2.316 93 E HA 0.367 4.718 4.350 0.003 0.000 0.275 93 E C -0.303 176.228 176.600 -0.115 0.000 1.029 93 E CA 0.385 56.755 56.400 -0.050 0.000 0.871 93 E CB 1.218 30.896 29.700 -0.036 0.000 1.022 93 E HN 0.276 nan 8.360 nan 0.000 0.418 94 M N 1.666 121.172 119.600 -0.156 0.000 2.393 94 M HA 0.222 4.703 4.480 0.003 0.000 0.299 94 M C -0.554 175.466 176.300 -0.466 0.000 1.103 94 M CA -0.600 54.469 55.300 -0.385 0.000 0.910 94 M CB 2.474 34.719 32.600 -0.592 0.000 1.659 94 M HN 0.302 nan 8.290 nan 0.000 0.445 95 S N 1.967 117.385 115.700 -0.470 0.000 2.508 95 S HA 0.807 5.278 4.470 0.003 0.000 0.284 95 S C -1.436 172.823 174.600 -0.567 0.000 1.192 95 S CA -0.367 57.633 58.200 -0.335 0.000 1.070 95 S CB 0.447 63.566 63.200 -0.136 0.000 1.004 95 S HN 0.438 nan 8.310 nan 0.000 0.493 96 F N 2.907 122.879 119.950 0.036 0.000 2.565 96 F HA 0.504 5.032 4.527 0.002 0.000 0.313 96 F C -0.222 175.568 175.800 -0.016 0.000 1.091 96 F CA -0.972 57.040 58.000 0.020 0.000 0.915 96 F CB 1.427 40.422 39.000 -0.008 0.000 1.208 96 F HN 0.415 nan 8.300 nan 0.000 0.453 97 L N 3.217 124.528 121.223 0.147 0.000 2.397 97 L HA 0.389 4.730 4.340 0.003 0.000 0.271 97 L C -0.585 176.296 176.870 0.018 0.000 1.148 97 L CA 0.240 55.119 54.840 0.065 0.000 0.825 97 L CB 0.508 42.593 42.059 0.043 0.000 1.117 97 L HN 0.505 nan 8.230 nan 0.000 0.456 98 Q N 3.254 123.070 119.800 0.026 0.000 2.394 98 Q HA 0.350 4.691 4.340 0.003 0.000 0.273 98 Q C -1.363 174.697 176.000 0.100 0.000 1.089 98 Q CA -0.579 55.216 55.803 -0.012 0.000 0.812 98 Q CB 1.988 30.737 28.738 0.019 0.000 1.353 98 Q HN 0.708 nan 8.270 nan 0.000 0.438 99 H N 1.292 120.357 119.070 -0.009 0.000 2.556 99 H HA 0.222 4.777 4.556 -0.002 0.000 0.310 99 H C 0.105 175.426 175.328 -0.011 0.000 1.057 99 H CA -0.268 55.770 56.048 -0.015 0.000 1.264 99 H CB 0.961 30.705 29.762 -0.031 0.000 1.404 99 H HN 0.623 nan 8.280 nan 0.000 0.462 100 N N 2.044 120.810 118.700 0.110 0.000 2.388 100 N HA 0.003 4.744 4.740 0.003 0.000 0.176 100 N C -0.176 175.363 175.510 0.048 0.000 1.062 100 N CA 0.317 53.404 53.050 0.063 0.000 0.895 100 N CB 0.688 39.202 38.487 0.045 0.000 1.018 100 N HN 0.332 nan 8.380 nan 0.000 0.456 101 K N 0.131 120.550 120.400 0.032 0.000 2.525 101 K HA 0.494 4.816 4.320 0.003 0.000 0.254 101 K C -1.932 174.660 176.600 -0.013 0.000 0.934 101 K CA -0.498 55.801 56.287 0.019 0.000 0.802 101 K CB 1.385 33.893 32.500 0.013 0.000 1.295 101 K HN -0.063 nan 8.250 nan 0.000 0.433 102 c N 2.060 120.661 118.600 0.001 0.000 2.634 102 c HA 0.691 5.263 4.570 0.003 0.000 0.313 102 c C -0.935 173.155 174.090 -0.000 0.000 1.198 102 c CA -0.720 55.591 56.329 -0.030 0.000 1.605 102 c CB 1.422 43.911 42.510 -0.035 0.000 2.196 102 c HN 0.874 nan 8.230 nan 0.000 0.486 103 E N -0.284 119.903 120.200 -0.023 0.000 2.390 103 E HA 0.360 4.711 4.350 0.003 0.000 0.277 103 E C -1.533 175.055 176.600 -0.020 0.000 0.939 103 E CA -0.501 55.905 56.400 0.010 0.000 0.769 103 E CB 1.779 31.488 29.700 0.016 0.000 1.251 103 E HN 0.665 nan 8.360 nan 0.000 0.450 104 c N 2.790 121.394 118.600 0.007 0.000 2.394 104 c HA 0.453 5.024 4.570 0.003 0.000 0.362 104 c C 0.034 174.131 174.090 0.011 0.000 1.268 104 c CA -0.411 55.910 56.329 -0.013 0.000 1.828 104 c CB -0.992 41.529 42.510 0.018 0.000 2.442 104 c HN 0.402 nan 8.230 nan 0.000 0.549 105 R N 2.997 123.493 120.500 -0.007 0.000 2.867 105 R HA 0.494 4.835 4.340 0.003 0.000 0.268 105 R C -2.980 173.319 176.300 -0.002 0.000 1.014 105 R CA -2.190 53.909 56.100 -0.001 0.000 0.946 105 R CB 0.809 31.102 30.300 -0.012 0.000 1.208 105 R HN 0.267 nan 8.270 nan 0.000 0.477 106 P HA 0.062 nan 4.420 nan 0.000 0.268 106 P C -0.499 176.799 177.300 -0.004 0.000 1.205 106 P CA 0.100 63.202 63.100 0.003 0.000 0.771 106 P CB 0.442 32.144 31.700 0.004 0.000 0.858 107 K N 2.063 122.461 120.400 -0.002 0.000 2.715 107 K HA 0.161 4.482 4.320 0.003 0.000 0.248 107 K C 1.090 177.688 176.600 -0.004 0.000 1.276 107 K CA -0.201 56.083 56.287 -0.005 0.000 1.209 107 K CB -0.782 31.716 32.500 -0.003 0.000 1.509 107 K HN 0.385 nan 8.250 nan 0.000 0.261 108 K N 0.000 120.397 120.400 -0.005 0.000 2.780 108 K HA 0.000 4.322 4.320 0.003 0.000 0.191 108 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 108 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543