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 3k81_1_C DATA FIRST_RESID 20 DATA SEQUENCE KSVNSVTLVG VVHDIQSGFV YEDAVTQFTL TTTSIXXXXX XXXVVVEKDH DATA SEQUENCE HTIRCFGELF SAEVKQKVKE GNVVCVNGRL RLSPQLEPSC NKHFYFPYIQ DATA SEQUENCE VQPPHGQVAV IHG 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.584 176.600 -0.027 0.000 0.988 20 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 20 K CB 0.000 32.488 32.500 -0.019 0.000 1.064 21 S N 0.323 116.004 115.700 -0.032 0.000 2.573 21 S HA 0.638 5.109 4.470 0.002 0.000 0.277 21 S C 0.381 174.956 174.600 -0.042 0.000 1.346 21 S CA 0.325 58.502 58.200 -0.038 0.000 1.034 21 S CB 0.542 63.716 63.200 -0.044 0.000 0.879 21 S HN 1.432 nan 8.310 nan 0.000 0.528 22 V N 3.695 123.583 119.914 -0.044 0.000 2.462 22 V HA 0.333 4.454 4.120 0.002 0.000 0.288 22 V C -0.674 175.388 176.094 -0.052 0.000 1.020 22 V CA -0.910 61.363 62.300 -0.045 0.000 0.857 22 V CB 1.347 33.150 31.823 -0.035 0.000 1.013 22 V HN 0.889 nan 8.190 nan 0.000 0.431 23 N N 2.931 121.593 118.700 -0.063 0.000 2.558 23 N HA 0.448 5.189 4.740 0.002 0.000 0.242 23 N C -0.946 174.524 175.510 -0.067 0.000 0.979 23 N CA 0.158 53.165 53.050 -0.071 0.000 0.931 23 N CB 1.674 40.109 38.487 -0.087 0.000 1.122 23 N HN 0.599 nan 8.380 nan 0.000 0.508 24 S N 2.789 118.454 115.700 -0.058 0.000 2.614 24 S HA 0.658 5.129 4.470 0.002 0.000 0.288 24 S C -1.057 173.512 174.600 -0.053 0.000 1.137 24 S CA -0.481 57.691 58.200 -0.047 0.000 0.992 24 S CB 0.509 63.690 63.200 -0.031 0.000 1.026 24 S HN 0.138 nan 8.310 nan 0.000 0.486 25 V N 3.111 122.991 119.914 -0.056 0.000 2.919 25 V HA 0.781 4.902 4.120 0.002 0.000 0.316 25 V C 0.278 176.344 176.094 -0.047 0.000 1.077 25 V CA -0.687 61.571 62.300 -0.070 0.000 0.977 25 V CB 2.067 33.825 31.823 -0.107 0.000 1.039 25 V HN 0.834 nan 8.190 nan 0.000 0.441 26 T N 2.981 117.504 114.554 -0.051 0.000 2.912 26 T HA 0.771 5.122 4.350 0.002 0.000 0.299 26 T C -1.332 173.348 174.700 -0.034 0.000 1.052 26 T CA -0.279 61.806 62.100 -0.026 0.000 0.996 26 T CB 0.979 69.841 68.868 -0.011 0.000 1.070 26 T HN 0.504 nan 8.240 nan 0.000 0.465 27 L N 2.980 124.200 121.223 -0.004 0.000 2.424 27 L HA 0.876 5.217 4.340 0.002 0.000 0.258 27 L C -1.310 175.590 176.870 0.050 0.000 0.995 27 L CA -1.149 53.700 54.840 0.015 0.000 0.821 27 L CB 2.598 44.665 42.059 0.013 0.000 1.383 27 L HN 0.354 nan 8.230 nan 0.000 0.410 28 V N 0.942 120.894 119.914 0.064 0.000 2.697 28 V HA 0.879 5.000 4.120 0.002 0.000 0.300 28 V C -0.132 176.005 176.094 0.071 0.000 1.115 28 V CA -0.096 62.239 62.300 0.058 0.000 0.912 28 V CB 1.652 33.496 31.823 0.036 0.000 1.024 28 V HN 1.027 nan 8.190 nan 0.000 0.431 29 G N 3.105 111.947 108.800 0.069 0.000 2.348 29 G HA2 0.485 4.446 3.960 0.002 0.000 0.296 29 G HA3 0.485 4.446 3.960 0.002 0.000 0.296 29 G C -1.578 173.345 174.900 0.039 0.000 1.258 29 G CA -0.396 44.745 45.100 0.069 0.000 0.868 29 G HN 0.532 nan 8.290 nan 0.000 0.488 30 V N 0.297 120.230 119.914 0.032 0.000 2.546 30 V HA 0.491 4.612 4.120 0.002 0.000 0.284 30 V C 0.532 176.547 176.094 -0.131 0.000 1.050 30 V CA -0.418 61.839 62.300 -0.073 0.000 0.981 30 V CB 1.316 33.092 31.823 -0.078 0.000 0.990 30 V HN 0.574 nan 8.190 nan 0.000 0.474 31 V N 5.189 124.954 119.914 -0.248 0.000 2.644 31 V HA 0.544 4.666 4.120 0.002 0.000 0.295 31 V C -0.050 175.770 176.094 -0.456 0.000 1.053 31 V CA -0.426 61.759 62.300 -0.191 0.000 0.987 31 V CB 1.352 33.040 31.823 -0.225 0.000 1.006 31 V HN 0.898 nan 8.190 nan 0.000 0.472 32 H N 0.632 119.755 119.070 0.087 0.000 2.959 32 H HA 0.255 4.812 4.556 0.002 0.000 0.296 32 H C -0.583 174.786 175.328 0.069 0.000 1.421 32 H CA -0.883 55.190 56.048 0.040 0.000 1.206 32 H CB 0.871 30.633 29.762 0.001 0.000 1.891 32 H HN 0.669 nan 8.280 nan 0.000 0.573 33 D N 1.391 121.909 120.400 0.198 0.000 3.939 33 D HA -0.170 4.471 4.640 0.002 0.000 0.187 33 D C -0.420 175.957 176.300 0.127 0.000 1.256 33 D CA 0.527 54.597 54.000 0.116 0.000 0.750 33 D CB -1.282 39.570 40.800 0.086 0.000 0.973 33 D HN 0.291 nan 8.370 nan 0.000 0.481 34 I N 2.449 123.070 120.570 0.084 0.000 2.325 34 I HA 0.239 4.410 4.170 0.002 0.000 0.291 34 I C 0.299 176.438 176.117 0.037 0.000 1.019 34 I CA -0.454 60.890 61.300 0.073 0.000 1.302 34 I CB 0.992 38.968 38.000 -0.041 0.000 1.401 34 I HN 0.202 nan 8.210 nan 0.000 0.485 35 Q N 4.165 123.992 119.800 0.045 0.000 2.391 35 Q HA 0.531 4.872 4.340 0.002 0.000 0.279 35 Q C -0.908 175.077 176.000 -0.024 0.000 1.028 35 Q CA -0.763 55.042 55.803 0.004 0.000 0.836 35 Q CB 1.699 30.440 28.738 0.006 0.000 1.414 35 Q HN 0.481 nan 8.270 nan 0.000 0.397 36 S N -0.189 115.478 115.700 -0.055 0.000 2.654 36 S HA 0.962 5.433 4.470 0.002 0.000 0.283 36 S C -0.064 174.462 174.600 -0.122 0.000 1.180 36 S CA 0.451 58.584 58.200 -0.112 0.000 1.021 36 S CB 0.968 64.093 63.200 -0.125 0.000 1.018 36 S HN 1.089 nan 8.310 nan 0.000 0.532 37 G N 1.397 110.059 108.800 -0.231 0.000 2.441 37 G HA2 0.425 4.386 3.960 0.002 0.000 0.225 37 G HA3 0.425 4.386 3.960 0.002 0.000 0.225 37 G C -2.051 172.579 174.900 -0.449 0.000 1.200 37 G CA -0.604 44.390 45.100 -0.177 0.000 0.947 37 G HN 0.592 nan 8.290 nan 0.000 0.484 38 F N -0.474 119.441 119.950 -0.059 0.000 2.578 38 F HA 0.669 5.197 4.527 0.002 0.000 0.311 38 F C 0.441 176.207 175.800 -0.057 0.000 1.094 38 F CA -0.637 57.334 58.000 -0.050 0.000 0.923 38 F CB 2.290 41.281 39.000 -0.016 0.000 1.230 38 F HN 0.598 nan 8.300 nan 0.000 0.450 39 V N 2.359 122.352 119.914 0.131 0.000 2.270 39 V HA 0.498 4.619 4.120 0.002 0.000 0.263 39 V C 0.323 176.526 176.094 0.180 0.000 1.066 39 V CA -0.153 62.216 62.300 0.114 0.000 0.857 39 V CB -0.850 31.053 31.823 0.134 0.000 1.099 39 V HN 1.463 nan 8.190 nan 0.000 0.476 40 Y N 1.306 121.677 120.300 0.119 0.000 3.168 40 Y HA 0.269 4.820 4.550 0.002 0.000 0.207 40 Y C 1.398 177.363 175.900 0.108 0.000 1.280 40 Y CA 1.543 59.697 58.100 0.090 0.000 1.235 40 Y CB -2.383 36.126 38.460 0.081 0.000 1.370 40 Y HN 2.849 nan 8.280 nan 0.000 0.537 41 E N -1.420 118.856 120.200 0.125 0.000 2.497 41 E HA -0.007 4.344 4.350 0.002 0.000 0.273 41 E C -0.651 176.129 176.600 0.302 0.000 1.045 41 E CA 1.080 57.527 56.400 0.078 0.000 0.797 41 E CB -2.002 27.685 29.700 -0.021 0.000 1.352 41 E HN 1.814 nan 8.360 nan 0.000 0.399 42 D N -0.919 119.777 120.400 0.494 0.000 2.696 42 D HA 0.634 5.276 4.640 0.002 0.000 0.251 42 D C 0.271 176.705 176.300 0.223 0.000 1.188 42 D CA 0.334 54.591 54.000 0.428 0.000 0.876 42 D CB 1.591 42.642 40.800 0.418 0.000 1.334 42 D HN 0.996 nan 8.370 nan 0.000 0.540 43 A N 2.225 125.078 122.820 0.055 0.000 2.618 43 A HA 0.367 4.688 4.320 0.002 0.000 0.293 43 A C 0.578 177.963 177.584 -0.332 0.000 1.413 43 A CA -0.154 51.597 52.037 -0.477 0.000 1.074 43 A CB -0.593 18.266 19.000 -0.234 0.000 1.087 43 A HN 0.384 nan 8.150 nan 0.000 0.553 44 V N 0.994 120.632 119.914 -0.460 0.000 2.994 44 V HA 0.926 5.047 4.120 0.002 0.000 0.318 44 V C 0.069 175.970 176.094 -0.323 0.000 1.085 44 V CA -0.017 62.012 62.300 -0.451 0.000 0.998 44 V CB 2.010 33.398 31.823 -0.725 0.000 1.063 44 V HN 0.885 nan 8.190 nan 0.000 0.447 45 T N 0.384 114.806 114.554 -0.220 0.000 3.327 45 T HA 0.363 4.714 4.350 0.002 0.000 0.373 45 T C -0.210 174.495 174.700 0.007 0.000 1.589 45 T CA -0.280 61.758 62.100 -0.104 0.000 1.497 45 T CB 0.277 69.097 68.868 -0.080 0.000 1.032 45 T HN 1.069 nan 8.240 nan 0.000 0.640 46 Q N 2.775 122.540 119.800 -0.058 0.000 2.392 46 Q HA 0.543 4.884 4.340 0.002 0.000 0.262 46 Q C -0.811 175.263 176.000 0.122 0.000 1.003 46 Q CA -0.341 55.432 55.803 -0.051 0.000 0.888 46 Q CB 0.435 29.125 28.738 -0.080 0.000 1.260 46 Q HN 0.742 nan 8.270 nan 0.000 0.435 47 F N -1.275 118.685 119.950 0.017 0.000 3.169 47 F HA 0.580 5.108 4.527 0.002 0.000 0.325 47 F C -1.484 174.363 175.800 0.078 0.000 1.175 47 F CA -1.079 56.941 58.000 0.034 0.000 0.887 47 F CB 1.417 40.421 39.000 0.007 0.000 1.457 47 F HN 0.305 nan 8.300 nan 0.000 0.496 48 T N 2.201 117.003 114.554 0.413 0.000 2.824 48 T HA 0.635 4.986 4.350 0.002 0.000 0.282 48 T C -1.805 173.126 174.700 0.386 0.000 0.993 48 T CA -0.389 61.876 62.100 0.276 0.000 0.967 48 T CB 1.490 70.499 68.868 0.235 0.000 0.960 48 T HN 0.662 nan 8.240 nan 0.000 0.441 49 L N 3.599 124.997 121.223 0.291 0.000 2.322 49 L HA 0.605 4.947 4.340 0.002 0.000 0.281 49 L C -0.192 176.839 176.870 0.268 0.000 1.014 49 L CA -0.066 54.953 54.840 0.299 0.000 0.815 49 L CB 1.760 43.998 42.059 0.298 0.000 1.247 49 L HN 0.592 nan 8.230 nan 0.000 0.421 50 T N 2.805 117.501 114.554 0.237 0.000 3.042 50 T HA 0.311 4.662 4.350 0.002 0.000 0.356 50 T C -0.057 174.735 174.700 0.153 0.000 1.233 50 T CA -0.469 61.765 62.100 0.223 0.000 1.038 50 T CB 0.055 69.136 68.868 0.355 0.000 1.089 50 T HN 0.746 nan 8.240 nan 0.000 0.531 51 T N 0.664 115.303 114.554 0.141 0.000 2.851 51 T HA 0.235 4.586 4.350 0.002 0.000 0.298 51 T C 0.544 175.279 174.700 0.057 0.000 0.977 51 T CA -0.686 61.490 62.100 0.126 0.000 1.126 51 T CB 0.524 69.514 68.868 0.202 0.000 0.916 51 T HN 0.302 nan 8.240 nan 0.000 0.529 52 T N 3.226 117.811 114.554 0.052 0.000 3.766 52 T HA 0.202 4.553 4.350 0.002 0.000 0.327 52 T C 0.438 175.150 174.700 0.021 0.000 1.595 52 T CA -0.550 61.567 62.100 0.028 0.000 1.204 52 T CB -0.446 68.443 68.868 0.035 0.000 1.245 52 T HN 0.675 nan 8.240 nan 0.000 0.875 53 S N 3.472 119.181 115.700 0.015 0.000 3.355 53 S HA 0.170 4.641 4.470 0.002 0.000 0.293 53 S C 0.844 175.446 174.600 0.004 0.000 1.197 53 S CA -0.307 57.903 58.200 0.016 0.000 1.117 53 S CB -0.639 62.573 63.200 0.020 0.000 1.587 53 S HN 0.548 nan 8.310 nan 0.000 0.536 64 V N 3.428 123.343 119.914 0.002 0.000 2.624 64 V HA 0.829 4.950 4.120 0.002 0.000 0.294 64 V C -0.626 175.469 176.094 0.000 0.000 1.077 64 V CA -0.455 61.845 62.300 0.000 0.000 0.905 64 V CB 1.914 33.736 31.823 -0.002 0.000 1.025 64 V HN 2.021 nan 8.190 nan 0.000 0.440 65 V N 4.131 124.045 119.914 0.001 0.000 2.277 65 V HA 0.797 4.918 4.120 0.002 0.000 0.269 65 V C 0.359 176.449 176.094 -0.006 0.000 1.036 65 V CA 0.429 62.730 62.300 0.001 0.000 0.821 65 V CB 1.109 32.937 31.823 0.008 0.000 1.052 65 V HN 1.463 nan 8.190 nan 0.000 0.462 66 E N 6.034 126.226 120.200 -0.013 0.000 2.194 66 E HA 0.493 4.844 4.350 0.002 0.000 0.284 66 E C -0.339 176.232 176.600 -0.048 0.000 1.035 66 E CA -0.514 55.868 56.400 -0.030 0.000 0.836 66 E CB 0.966 30.649 29.700 -0.028 0.000 1.070 66 E HN 0.822 nan 8.360 nan 0.000 0.401 67 K N 1.489 121.837 120.400 -0.088 0.000 2.139 67 K HA 0.574 4.895 4.320 0.002 0.000 0.243 67 K C -1.143 175.278 176.600 -0.297 0.000 0.983 67 K CA -0.890 55.306 56.287 -0.152 0.000 0.890 67 K CB 1.348 33.770 32.500 -0.131 0.000 1.090 67 K HN 0.569 nan 8.250 nan 0.000 0.445 68 D N 1.171 121.336 120.400 -0.392 0.000 2.890 68 D HA 0.174 4.815 4.640 0.002 0.000 0.233 68 D C -1.222 174.684 176.300 -0.658 0.000 1.306 68 D CA -0.525 53.150 54.000 -0.542 0.000 0.929 68 D CB 1.203 41.768 40.800 -0.391 0.000 1.512 68 D HN 0.415 nan 8.370 nan 0.000 0.568 69 H N 2.061 120.943 119.070 -0.313 0.000 2.685 69 H HA 0.234 4.791 4.556 0.002 0.000 0.286 69 H C 0.160 175.353 175.328 -0.225 0.000 1.102 69 H CA -0.189 55.733 56.048 -0.210 0.000 1.254 69 H CB 0.413 30.137 29.762 -0.063 0.000 1.397 69 H HN 0.307 nan 8.280 nan 0.000 0.473 70 H N 1.624 120.773 119.070 0.131 0.000 2.525 70 H HA 0.172 4.729 4.556 0.002 0.000 0.339 70 H C 0.415 175.764 175.328 0.035 0.000 1.109 70 H CA -0.203 55.875 56.048 0.051 0.000 1.352 70 H CB 1.114 30.887 29.762 0.018 0.000 1.461 70 H HN 0.383 nan 8.280 nan 0.000 0.533 71 T N 4.215 118.841 114.554 0.120 0.000 2.856 71 T HA 0.284 4.635 4.350 0.002 0.000 0.292 71 T C 0.580 175.257 174.700 -0.039 0.000 0.980 71 T CA -0.526 61.599 62.100 0.043 0.000 1.091 71 T CB 0.210 69.132 68.868 0.090 0.000 0.936 71 T HN 0.298 nan 8.240 nan 0.000 0.503 72 I N 3.910 124.316 120.570 -0.274 0.000 2.448 72 I HA 0.357 4.528 4.170 0.002 0.000 0.281 72 I C 0.231 176.145 176.117 -0.338 0.000 1.027 72 I CA -0.553 60.500 61.300 -0.411 0.000 1.111 72 I CB 1.144 38.542 38.000 -1.004 0.000 1.236 72 I HN 0.453 nan 8.210 nan 0.000 0.452 73 R N 4.355 124.841 120.500 -0.024 0.000 2.204 73 R HA 0.433 4.774 4.340 0.002 0.000 0.341 73 R C -0.816 175.514 176.300 0.051 0.000 1.035 73 R CA -0.346 55.709 56.100 -0.076 0.000 0.887 73 R CB 1.031 31.250 30.300 -0.135 0.000 1.114 73 R HN 0.568 nan 8.270 nan 0.000 0.473 74 C N 5.230 124.529 119.300 -0.002 0.000 2.227 74 C HA 0.349 4.810 4.460 0.002 0.000 0.333 74 C C 0.320 175.419 174.990 0.183 0.000 1.145 74 C CA -1.030 58.147 59.018 0.266 0.000 1.643 74 C CB -1.530 26.369 27.740 0.264 0.000 2.185 74 C HN 0.631 nan 8.230 nan 0.000 0.497 75 F N 1.463 121.572 119.950 0.264 0.000 2.378 75 F HA 0.623 5.151 4.527 0.002 0.000 0.319 75 F C 1.162 177.125 175.800 0.271 0.000 1.155 75 F CA 0.877 58.994 58.000 0.195 0.000 1.157 75 F CB 0.627 39.706 39.000 0.132 0.000 1.252 75 F HN 0.798 nan 8.300 nan 0.000 0.550 76 G N 1.658 110.680 108.800 0.371 0.000 3.306 76 G HA2 -0.122 3.839 3.960 0.002 0.000 0.672 76 G HA3 -0.122 3.839 3.960 0.002 0.000 0.672 76 G C 0.147 175.170 174.900 0.205 0.000 1.212 76 G CA -0.186 45.087 45.100 0.288 0.000 1.150 76 G HN 0.834 nan 8.290 nan 0.000 0.509 77 E N 1.189 121.480 120.200 0.151 0.000 2.108 77 E HA -0.251 4.100 4.350 0.002 0.000 0.203 77 E C 2.022 178.670 176.600 0.081 0.000 1.022 77 E CA 1.967 58.428 56.400 0.102 0.000 0.823 77 E CB -0.085 29.679 29.700 0.107 0.000 0.744 77 E HN 0.708 nan 8.360 nan 0.000 0.456 78 L N -0.846 120.444 121.223 0.112 0.000 2.145 78 L HA 0.038 4.380 4.340 0.002 0.000 0.201 78 L C 2.527 179.468 176.870 0.118 0.000 1.075 78 L CA 0.456 55.354 54.840 0.096 0.000 0.773 78 L CB -0.654 41.465 42.059 0.100 0.000 0.936 78 L HN 0.115 nan 8.230 nan 0.000 0.451 79 F N 2.138 122.105 119.950 0.030 0.000 2.091 79 F HA -0.309 4.219 4.527 0.002 0.000 0.299 79 F C 2.854 178.669 175.800 0.025 0.000 1.103 79 F CA 1.656 59.677 58.000 0.036 0.000 1.228 79 F CB -0.410 38.625 39.000 0.060 0.000 0.984 79 F HN 0.176 nan 8.300 nan 0.000 0.477 80 S N 0.657 116.317 115.700 -0.066 0.000 2.356 80 S HA -0.198 4.273 4.470 0.002 0.000 0.223 80 S C 2.323 176.804 174.600 -0.198 0.000 1.032 80 S CA 1.197 59.283 58.200 -0.190 0.000 1.005 80 S CB -1.405 61.725 63.200 -0.117 0.000 0.867 80 S HN 0.497 nan 8.310 nan 0.000 0.449 81 A N 2.243 124.990 122.820 -0.122 0.000 1.865 81 A HA -0.132 4.189 4.320 0.002 0.000 0.217 81 A C 2.248 179.760 177.584 -0.119 0.000 1.191 81 A CA 1.651 53.627 52.037 -0.101 0.000 0.623 81 A CB -0.970 17.999 19.000 -0.053 0.000 0.826 81 A HN 0.591 nan 8.150 nan 0.000 0.444 82 E N -0.335 119.793 120.200 -0.120 0.000 2.095 82 E HA -0.227 4.124 4.350 0.002 0.000 0.212 82 E C 2.165 178.649 176.600 -0.194 0.000 1.044 82 E CA 1.961 58.284 56.400 -0.129 0.000 0.857 82 E CB -0.644 28.991 29.700 -0.108 0.000 0.764 82 E HN 0.418 nan 8.360 nan 0.000 0.462 83 V N 1.361 121.072 119.914 -0.337 0.000 2.295 83 V HA -0.224 3.897 4.120 0.002 0.000 0.246 83 V C 2.490 178.454 176.094 -0.217 0.000 1.049 83 V CA 1.862 63.969 62.300 -0.321 0.000 1.024 83 V CB -0.497 31.061 31.823 -0.442 0.000 0.648 83 V HN 0.241 nan 8.190 nan 0.000 0.447 84 K N -0.520 119.770 120.400 -0.183 0.000 2.442 84 K HA -0.217 4.104 4.320 0.002 0.000 0.199 84 K C 2.017 178.544 176.600 -0.121 0.000 1.044 84 K CA 1.413 57.617 56.287 -0.140 0.000 0.941 84 K CB 0.067 32.498 32.500 -0.113 0.000 0.759 84 K HN 0.611 nan 8.250 nan 0.000 0.472 85 Q N -0.847 118.885 119.800 -0.113 0.000 2.387 85 Q HA -0.030 4.312 4.340 0.002 0.000 0.208 85 Q C 1.749 177.702 176.000 -0.079 0.000 0.935 85 Q CA 0.509 56.262 55.803 -0.084 0.000 0.891 85 Q CB 0.105 28.804 28.738 -0.065 0.000 1.007 85 Q HN -0.041 nan 8.270 nan 0.000 0.548 86 K N 0.851 121.201 120.400 -0.084 0.000 2.228 86 K HA 0.031 4.352 4.320 0.002 0.000 0.202 86 K C 0.046 176.595 176.600 -0.086 0.000 1.051 86 K CA 0.393 56.644 56.287 -0.061 0.000 0.960 86 K CB 0.239 32.714 32.500 -0.041 0.000 0.743 86 K HN -0.086 nan 8.250 nan 0.000 0.458 87 V N 3.056 122.881 119.914 -0.148 0.000 2.432 87 V HA 0.222 4.343 4.120 0.002 0.000 0.271 87 V C 0.023 175.994 176.094 -0.205 0.000 1.046 87 V CA -0.424 61.745 62.300 -0.219 0.000 0.945 87 V CB 1.090 32.696 31.823 -0.363 0.000 0.992 87 V HN 0.107 nan 8.190 nan 0.000 0.471 88 K N 3.060 123.354 120.400 -0.177 0.000 2.340 88 K HA 0.449 4.770 4.320 0.002 0.000 0.244 88 K C -0.220 176.283 176.600 -0.161 0.000 0.973 88 K CA -0.909 55.294 56.287 -0.141 0.000 0.828 88 K CB 2.388 34.836 32.500 -0.087 0.000 1.226 88 K HN 0.792 nan 8.250 nan 0.000 0.437 89 E N -0.365 119.759 120.200 -0.127 0.000 2.415 89 E HA 0.178 4.529 4.350 0.002 0.000 0.262 89 E C 0.779 177.302 176.600 -0.127 0.000 1.038 89 E CA 1.444 57.768 56.400 -0.127 0.000 0.921 89 E CB 0.215 29.879 29.700 -0.060 0.000 0.950 89 E HN 0.714 nan 8.360 nan 0.000 0.438 90 G N 3.639 112.327 108.800 -0.187 0.000 2.336 90 G HA2 -0.343 3.618 3.960 0.002 0.000 0.233 90 G HA3 -0.343 3.618 3.960 0.002 0.000 0.233 90 G C 0.040 174.851 174.900 -0.148 0.000 1.053 90 G CA 0.171 45.177 45.100 -0.157 0.000 0.625 90 G HN 0.707 nan 8.290 nan 0.000 0.511 91 N N 0.410 119.020 118.700 -0.151 0.000 2.356 91 N HA 0.297 5.038 4.740 0.002 0.000 0.252 91 N C -0.095 175.330 175.510 -0.142 0.000 1.241 91 N CA 0.353 53.315 53.050 -0.148 0.000 0.861 91 N CB 1.117 39.501 38.487 -0.172 0.000 1.075 91 N HN 0.153 nan 8.380 nan 0.000 0.461 92 V N 3.564 123.406 119.914 -0.121 0.000 2.348 92 V HA 0.267 4.388 4.120 0.002 0.000 0.270 92 V C 0.424 176.463 176.094 -0.092 0.000 1.037 92 V CA -0.403 61.846 62.300 -0.085 0.000 0.872 92 V CB 0.642 32.429 31.823 -0.060 0.000 1.002 92 V HN 0.427 nan 8.190 nan 0.000 0.464 93 V N 3.083 122.967 119.914 -0.051 0.000 3.126 93 V HA 0.790 4.911 4.120 0.002 0.000 0.314 93 V C -0.044 176.067 176.094 0.028 0.000 1.138 93 V CA -1.020 61.261 62.300 -0.033 0.000 1.034 93 V CB 1.875 33.674 31.823 -0.039 0.000 1.075 93 V HN 0.964 nan 8.190 nan 0.000 0.442 94 C N 1.678 121.002 119.300 0.038 0.000 2.358 94 C HA 0.911 5.372 4.460 0.002 0.000 0.342 94 C C -0.060 174.989 174.990 0.099 0.000 1.234 94 C CA -0.390 58.664 59.018 0.060 0.000 1.969 94 C CB 0.222 27.987 27.740 0.041 0.000 2.346 94 C HN 0.945 nan 8.230 nan 0.000 0.525 95 V N 4.360 124.331 119.914 0.096 0.000 2.555 95 V HA 0.540 4.661 4.120 0.002 0.000 0.302 95 V C -0.478 175.654 176.094 0.065 0.000 1.038 95 V CA -0.104 62.261 62.300 0.109 0.000 0.887 95 V CB 1.760 33.646 31.823 0.104 0.000 0.991 95 V HN 0.922 nan 8.190 nan 0.000 0.434 96 N N 2.847 121.593 118.700 0.076 0.000 2.707 96 N HA 0.627 5.368 4.740 0.002 0.000 0.249 96 N C -0.280 175.259 175.510 0.049 0.000 1.299 96 N CA 0.176 53.255 53.050 0.049 0.000 0.769 96 N CB 1.662 40.180 38.487 0.051 0.000 1.236 96 N HN 0.944 nan 8.380 nan 0.000 0.524 97 G N 0.329 109.146 108.800 0.027 0.000 2.682 97 G HA2 0.443 4.404 3.960 0.002 0.000 0.303 97 G HA3 0.443 4.404 3.960 0.002 0.000 0.303 97 G C -1.013 173.875 174.900 -0.020 0.000 1.341 97 G CA -0.746 44.369 45.100 0.025 0.000 0.784 97 G HN 0.259 nan 8.290 nan 0.000 0.497 98 R N -0.741 119.740 120.500 -0.032 0.000 2.539 98 R HA 0.380 4.721 4.340 0.002 0.000 0.275 98 R C -0.580 175.642 176.300 -0.131 0.000 1.077 98 R CA -0.561 55.489 56.100 -0.083 0.000 1.097 98 R CB 1.186 31.427 30.300 -0.098 0.000 1.018 98 R HN 0.305 nan 8.270 nan 0.000 0.483 99 L N 3.646 124.774 121.223 -0.159 0.000 2.270 99 L HA 0.267 4.608 4.340 0.002 0.000 0.286 99 L C -0.398 176.306 176.870 -0.276 0.000 1.059 99 L CA 0.174 54.884 54.840 -0.216 0.000 0.839 99 L CB 0.231 42.187 42.059 -0.172 0.000 1.221 99 L HN 0.450 nan 8.230 nan 0.000 0.431 100 R N 4.694 124.910 120.500 -0.474 0.000 2.797 100 R HA 0.838 5.180 4.340 0.002 0.000 0.251 100 R C -1.289 174.703 176.300 -0.513 0.000 1.107 100 R CA -0.958 54.832 56.100 -0.517 0.000 1.084 100 R CB 1.406 31.286 30.300 -0.700 0.000 1.205 100 R HN 0.628 nan 8.270 nan 0.000 0.515 101 L N -2.464 118.640 121.223 -0.198 0.000 2.752 101 L HA 0.423 4.764 4.340 0.002 0.000 0.257 101 L C -0.124 176.955 176.870 0.349 0.000 0.968 101 L CA -0.551 54.334 54.840 0.074 0.000 0.953 101 L CB 0.851 42.965 42.059 0.092 0.000 1.286 101 L HN 0.673 nan 8.230 nan 0.000 0.443 102 S N 3.007 119.005 115.700 0.497 0.000 2.516 102 S HA 0.635 5.106 4.470 0.002 0.000 0.282 102 S C -1.387 173.305 174.600 0.153 0.000 1.286 102 S CA -0.911 57.518 58.200 0.382 0.000 1.066 102 S CB 0.127 63.600 63.200 0.455 0.000 0.884 102 S HN 0.579 nan 8.310 nan 0.000 0.491 103 P HA 0.096 nan 4.420 nan 0.000 0.205 103 P C 0.547 177.660 177.300 -0.312 0.000 1.181 103 P CA 2.298 65.047 63.100 -0.584 0.000 0.933 103 P CB -0.516 30.962 31.700 -0.370 0.000 0.775 104 Q N -3.719 115.987 119.800 -0.157 0.000 3.221 104 Q HA 0.227 4.568 4.340 0.002 0.000 0.030 104 Q C -0.801 175.142 176.000 -0.095 0.000 1.702 104 Q CA 0.475 56.221 55.803 -0.095 0.000 0.246 104 Q CB -2.699 26.002 28.738 -0.062 0.000 0.584 104 Q HN 0.632 nan 8.270 nan 0.000 0.322 105 L N 0.024 121.209 121.223 -0.064 0.000 2.433 105 L HA 0.958 5.299 4.340 0.002 0.000 0.256 105 L C 0.579 177.429 176.870 -0.033 0.000 1.063 105 L CA 1.045 55.856 54.840 -0.047 0.000 0.922 105 L CB -0.001 42.034 42.059 -0.040 0.000 1.238 105 L HN 2.324 nan 8.230 nan 0.000 0.466 106 E N 1.725 121.908 120.200 -0.028 0.000 2.447 106 E HA 0.351 4.702 4.350 0.002 0.000 0.259 106 E C -0.882 175.709 176.600 -0.016 0.000 1.196 106 E CA -0.346 56.041 56.400 -0.022 0.000 0.995 106 E CB -0.690 29.002 29.700 -0.014 0.000 0.974 106 E HN 0.727 nan 8.360 nan 0.000 0.465 107 P HA 0.046 nan 4.420 nan 0.000 0.218 107 P C 0.152 177.448 177.300 -0.006 0.000 1.146 107 P CA 2.229 65.323 63.100 -0.010 0.000 0.813 107 P CB 0.187 31.881 31.700 -0.009 0.000 0.778 108 S N -2.448 113.250 115.700 -0.004 0.000 2.556 108 S HA 0.558 5.029 4.470 0.002 0.000 0.280 108 S C -0.070 174.533 174.600 0.004 0.000 1.141 108 S CA -0.424 57.777 58.200 0.000 0.000 0.883 108 S CB 0.370 63.571 63.200 0.002 0.000 1.103 108 S HN 0.151 nan 8.310 nan 0.000 0.453 109 C N -0.221 119.083 119.300 0.007 0.000 4.337 109 C HA 0.908 5.369 4.460 0.002 0.000 0.261 109 C C 1.999 176.993 174.990 0.008 0.000 4.123 109 C CA 0.635 59.657 59.018 0.006 0.000 1.751 109 C CB 0.519 28.264 27.740 0.008 0.000 4.928 109 C HN 1.347 nan 8.230 nan 0.000 0.515 110 N N 0.628 119.334 118.700 0.010 0.000 2.364 110 N HA 0.196 4.937 4.740 0.002 0.000 0.183 110 N C 0.866 176.387 175.510 0.018 0.000 1.022 110 N CA 1.854 54.911 53.050 0.012 0.000 0.883 110 N CB -0.900 37.594 38.487 0.012 0.000 0.965 110 N HN 1.244 nan 8.380 nan 0.000 0.438 111 K N 0.880 121.292 120.400 0.021 0.000 2.419 111 K HA 0.456 4.777 4.320 0.002 0.000 0.282 111 K C 0.163 176.783 176.600 0.034 0.000 1.056 111 K CA 0.344 56.649 56.287 0.030 0.000 1.035 111 K CB -1.992 30.526 32.500 0.031 0.000 0.921 111 K HN 1.100 nan 8.250 nan 0.000 0.472 112 H N -0.202 118.898 119.070 0.049 0.000 2.742 112 H HA 0.666 5.223 4.556 0.002 0.000 0.302 112 H C -0.053 175.336 175.328 0.101 0.000 1.069 112 H CA -0.219 55.863 56.048 0.056 0.000 1.446 112 H CB 0.234 30.044 29.762 0.080 0.000 1.462 112 H HN 1.340 nan 8.280 nan 0.000 0.499 113 F N 1.661 121.654 119.950 0.070 0.000 2.551 113 F HA 0.674 5.202 4.527 0.002 0.000 0.316 113 F C -1.157 174.711 175.800 0.112 0.000 1.089 113 F CA -1.622 56.460 58.000 0.135 0.000 0.915 113 F CB 0.685 39.746 39.000 0.101 0.000 1.186 113 F HN 0.888 nan 8.300 nan 0.000 0.456 114 Y N 1.056 121.410 120.300 0.090 0.000 2.419 114 Y HA 0.614 5.165 4.550 0.001 0.000 0.328 114 Y C -0.304 175.710 175.900 0.190 0.000 1.162 114 Y CA -0.967 57.206 58.100 0.122 0.000 1.174 114 Y CB 2.007 40.511 38.460 0.072 0.000 1.228 114 Y HN 0.749 nan 8.280 nan 0.000 0.473 115 F N 5.582 125.658 119.950 0.210 0.000 2.332 115 F HA 0.521 5.049 4.527 0.001 0.000 0.368 115 F C -2.795 173.155 175.800 0.250 0.000 1.110 115 F CA -3.530 54.587 58.000 0.195 0.000 1.087 115 F CB 0.884 39.984 39.000 0.166 0.000 1.235 115 F HN 0.150 nan 8.300 nan 0.000 0.470 116 P HA 0.208 nan 4.420 nan 0.000 0.286 116 P C -1.522 175.478 177.300 -0.499 0.000 1.321 116 P CA 0.242 63.148 63.100 -0.324 0.000 0.790 116 P CB 0.114 31.732 31.700 -0.136 0.000 0.897 117 Y N 1.885 121.886 120.300 -0.497 0.000 2.944 117 Y HA 0.781 5.331 4.550 0.001 0.000 0.312 117 Y C -1.070 174.747 175.900 -0.138 0.000 1.417 117 Y CA -1.651 56.246 58.100 -0.338 0.000 1.105 117 Y CB 1.075 39.352 38.460 -0.306 0.000 1.364 117 Y HN -0.004 nan 8.280 nan 0.000 0.540 118 I N 2.226 122.866 120.570 0.116 0.000 2.517 118 I HA 0.180 4.351 4.170 0.002 0.000 0.280 118 I C -0.976 175.287 176.117 0.243 0.000 1.061 118 I CA -0.615 60.688 61.300 0.006 0.000 1.091 118 I CB 1.758 39.739 38.000 -0.031 0.000 1.205 118 I HN 0.674 nan 8.210 nan 0.000 0.459 119 Q N 6.140 126.063 119.800 0.204 0.000 2.263 119 Q HA 0.265 4.606 4.340 0.002 0.000 0.270 119 Q C -1.452 174.698 176.000 0.251 0.000 1.104 119 Q CA 0.070 56.112 55.803 0.399 0.000 0.909 119 Q CB 0.856 29.735 28.738 0.236 0.000 1.214 119 Q HN 0.474 nan 8.270 nan 0.000 0.400 120 V N 5.348 125.463 119.914 0.335 0.000 2.417 120 V HA 0.446 4.567 4.120 0.002 0.000 0.291 120 V C -0.554 175.692 176.094 0.253 0.000 1.024 120 V CA -0.498 61.960 62.300 0.263 0.000 0.861 120 V CB 1.497 33.513 31.823 0.322 0.000 0.985 120 V HN 0.888 nan 8.190 nan 0.000 0.436 121 Q N 5.628 125.426 119.800 -0.004 0.000 2.520 121 Q HA 0.324 4.665 4.340 0.002 0.000 0.237 121 Q C -2.982 172.840 176.000 -0.296 0.000 0.875 121 Q CA -1.252 54.421 55.803 -0.216 0.000 1.028 121 Q CB 3.120 31.892 28.738 0.057 0.000 1.534 121 Q HN 0.460 nan 8.270 nan 0.000 0.471 122 P HA 0.053 nan 4.420 nan 0.000 0.269 122 P C -2.255 174.824 177.300 -0.368 0.000 1.211 122 P CA -0.677 62.166 63.100 -0.427 0.000 0.781 122 P CB 0.277 31.726 31.700 -0.419 0.000 0.877 123 P HA -0.006 nan 4.420 nan 0.000 0.249 123 P C 0.695 177.750 177.300 -0.408 0.000 1.229 123 P CA 1.032 63.870 63.100 -0.436 0.000 0.788 123 P CB -0.121 31.348 31.700 -0.386 0.000 1.072 124 H N -0.793 118.220 119.070 -0.095 0.000 2.320 124 H HA 0.150 4.707 4.556 0.002 0.000 0.309 124 H C 1.446 176.735 175.328 -0.065 0.000 1.057 124 H CA 0.763 56.770 56.048 -0.068 0.000 1.374 124 H CB -0.987 28.739 29.762 -0.060 0.000 1.421 124 H HN 0.060 nan 8.280 nan 0.000 0.532 125 G N 0.396 109.218 108.800 0.036 0.000 2.699 125 G HA2 0.256 4.217 3.960 0.002 0.000 0.246 125 G HA3 0.256 4.217 3.960 0.002 0.000 0.246 125 G C -0.384 174.511 174.900 -0.009 0.000 1.219 125 G CA -0.218 44.888 45.100 0.010 0.000 0.866 125 G HN 0.366 nan 8.290 nan 0.000 0.572 126 Q N -1.218 118.642 119.800 0.099 0.000 2.443 126 Q HA 0.427 4.768 4.340 0.002 0.000 0.258 126 Q C -1.831 174.296 176.000 0.212 0.000 0.967 126 Q CA -0.560 55.330 55.803 0.145 0.000 0.951 126 Q CB 2.063 30.848 28.738 0.078 0.000 1.459 126 Q HN 0.495 nan 8.270 nan 0.000 0.415 127 V N 1.386 121.458 119.914 0.263 0.000 2.680 127 V HA 1.009 5.130 4.120 0.002 0.000 0.309 127 V C -0.838 175.328 176.094 0.120 0.000 1.052 127 V CA -0.375 62.047 62.300 0.204 0.000 0.908 127 V CB 1.731 33.685 31.823 0.220 0.000 1.001 127 V HN 0.827 nan 8.190 nan 0.000 0.431 128 A N 3.419 126.282 122.820 0.071 0.000 2.456 128 A HA 0.764 5.086 4.320 0.002 0.000 0.288 128 A C -1.021 176.547 177.584 -0.027 0.000 1.042 128 A CA -0.460 51.596 52.037 0.031 0.000 0.738 128 A CB 1.422 20.446 19.000 0.039 0.000 1.266 128 A HN 0.671 nan 8.150 nan 0.000 0.407 129 V N 3.071 122.941 119.914 -0.074 0.000 2.732 129 V HA 0.418 4.539 4.120 0.002 0.000 0.297 129 V C 0.288 176.161 176.094 -0.368 0.000 1.060 129 V CA -0.168 62.007 62.300 -0.208 0.000 1.038 129 V CB 1.252 32.939 31.823 -0.228 0.000 1.003 129 V HN 0.697 nan 8.190 nan 0.000 0.481 130 I N 3.886 124.207 120.570 -0.415 0.000 2.412 130 I HA 0.517 4.688 4.170 0.002 0.000 0.296 130 I C 0.003 175.796 176.117 -0.541 0.000 0.987 130 I CA -0.510 60.564 61.300 -0.375 0.000 1.180 130 I CB 1.221 39.129 38.000 -0.154 0.000 1.340 130 I HN 0.687 nan 8.210 nan 0.000 0.455 131 H N 3.141 122.204 119.070 -0.012 0.000 2.995 131 H HA 0.832 5.389 4.556 0.002 0.000 0.305 131 H C 0.135 175.458 175.328 -0.009 0.000 1.510 131 H CA -0.655 55.384 56.048 -0.014 0.000 1.376 131 H CB 1.879 31.632 29.762 -0.014 0.000 1.918 131 H HN 0.801 nan 8.280 nan 0.000 0.709 132 G N 0.000 108.883 108.800 0.139 0.000 5.446 132 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 132 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 132 G CA 0.000 45.141 45.100 0.068 0.000 0.502 132 G HN 0.000 nan 8.290 nan 0.000 0.925