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 3n3e_1_A DATA FIRST_RESID 61 DATA SEQUENCE GVSEVRSDRE KFTVYLDVKH FSPDELSVKV TDDYVEIQGK HGERQDDHGY DATA SEQUENCE ISREFHRRYR LPSNVDQSAI TCTLSADGLL TLCGPKTSGI DAGRGDRTIP DATA SEQUENCE VTREDK 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 61 G HA2 0.000 nan 3.960 nan 0.000 0.244 61 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 61 G C 0.000 174.883 174.900 -0.029 0.000 0.946 61 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 62 V N 0.439 120.331 119.914 -0.036 0.000 2.951 62 V HA 0.411 4.531 4.120 -0.000 0.000 0.255 62 V C 0.839 176.920 176.094 -0.023 0.000 1.088 62 V CA 2.094 64.361 62.300 -0.054 0.000 1.109 62 V CB 0.597 32.360 31.823 -0.100 0.000 0.724 62 V HN 0.720 nan 8.190 nan 0.000 0.471 63 S N 0.124 115.833 115.700 0.015 0.000 2.647 63 S HA 0.513 4.983 4.470 -0.000 0.000 0.300 63 S C -0.856 173.792 174.600 0.079 0.000 1.129 63 S CA -0.610 57.637 58.200 0.077 0.000 1.029 63 S CB 1.284 64.567 63.200 0.138 0.000 1.007 63 S HN 0.589 nan 8.310 nan 0.000 0.484 64 E N 3.666 123.909 120.200 0.072 0.000 2.293 64 E HA 0.645 4.995 4.350 -0.000 0.000 0.270 64 E C -1.658 174.924 176.600 -0.030 0.000 0.879 64 E CA -0.761 55.670 56.400 0.052 0.000 0.756 64 E CB 1.880 31.628 29.700 0.080 0.000 1.208 64 E HN 0.446 nan 8.360 nan 0.000 0.428 65 V N 4.070 123.946 119.914 -0.065 0.000 2.555 65 V HA 0.568 4.688 4.120 -0.000 0.000 0.302 65 V C -0.248 175.719 176.094 -0.212 0.000 1.038 65 V CA -0.637 61.517 62.300 -0.243 0.000 0.887 65 V CB 1.737 33.451 31.823 -0.181 0.000 0.991 65 V HN 0.660 nan 8.190 nan 0.000 0.434 66 R N 2.113 122.409 120.500 -0.341 0.000 2.807 66 R HA 0.815 5.155 4.340 -0.000 0.000 0.276 66 R C -0.951 175.213 176.300 -0.227 0.000 0.979 66 R CA -0.652 55.330 56.100 -0.196 0.000 0.928 66 R CB 2.184 32.424 30.300 -0.099 0.000 1.191 66 R HN 0.656 nan 8.270 nan 0.000 0.471 67 S N 1.057 116.711 115.700 -0.076 0.000 2.614 67 S HA 0.373 4.843 4.470 -0.000 0.000 0.275 67 S C -1.759 172.851 174.600 0.017 0.000 1.161 67 S CA -0.748 57.455 58.200 0.006 0.000 0.969 67 S CB 0.941 64.198 63.200 0.094 0.000 1.059 67 S HN 0.690 nan 8.310 nan 0.000 0.482 68 D N 2.389 122.802 120.400 0.023 0.000 2.732 68 D HA 0.381 5.021 4.640 -0.000 0.000 0.292 68 D C 1.114 177.430 176.300 0.026 0.000 1.135 68 D CA -0.889 53.123 54.000 0.020 0.000 1.071 68 D CB 0.312 41.118 40.800 0.010 0.000 1.457 68 D HN 0.501 nan 8.370 nan 0.000 0.547 69 R N -0.523 119.988 120.500 0.018 0.000 2.189 69 R HA -0.022 4.318 4.340 -0.000 0.000 0.223 69 R C 0.703 177.013 176.300 0.016 0.000 1.092 69 R CA 1.272 57.382 56.100 0.016 0.000 0.989 69 R CB -0.332 29.975 30.300 0.011 0.000 0.876 69 R HN 0.362 nan 8.270 nan 0.000 0.457 70 E N 0.927 121.136 120.200 0.016 0.000 2.166 70 E HA 0.036 4.386 4.350 -0.000 0.000 0.192 70 E C 0.008 176.621 176.600 0.021 0.000 0.967 70 E CA 0.854 57.262 56.400 0.014 0.000 0.840 70 E CB 0.327 30.032 29.700 0.009 0.000 0.795 70 E HN 0.281 nan 8.360 nan 0.000 0.470 71 K N -0.474 119.944 120.400 0.029 0.000 2.578 71 K HA 0.234 4.554 4.320 -0.000 0.000 0.287 71 K C -1.662 174.990 176.600 0.086 0.000 1.010 71 K CA -0.794 55.522 56.287 0.048 0.000 0.889 71 K CB 0.532 33.042 32.500 0.016 0.000 1.514 71 K HN 0.002 nan 8.250 nan 0.000 0.424 72 F N 0.978 120.884 119.950 -0.073 0.000 2.444 72 F HA 0.557 5.083 4.527 -0.001 0.000 0.342 72 F C -1.088 174.625 175.800 -0.145 0.000 1.121 72 F CA -0.040 57.905 58.000 -0.092 0.000 0.997 72 F CB 2.049 41.002 39.000 -0.079 0.000 1.130 72 F HN 0.520 nan 8.300 nan 0.000 0.454 73 T N 5.710 119.850 114.554 -0.689 0.000 2.861 73 T HA 0.589 4.939 4.350 -0.000 0.000 0.287 73 T C -1.157 173.009 174.700 -0.890 0.000 1.003 73 T CA -0.627 61.071 62.100 -0.670 0.000 0.977 73 T CB 1.751 70.264 68.868 -0.591 0.000 0.996 73 T HN 0.363 nan 8.240 nan 0.000 0.448 74 V N 3.422 122.865 119.914 -0.785 0.000 2.495 74 V HA 0.487 4.606 4.120 -0.000 0.000 0.298 74 V C -1.358 174.353 176.094 -0.638 0.000 1.031 74 V CA -0.883 60.990 62.300 -0.711 0.000 0.871 74 V CB 1.217 32.573 31.823 -0.777 0.000 0.988 74 V HN 0.802 nan 8.190 nan 0.000 0.432 75 Y N 5.018 125.174 120.300 -0.240 0.000 2.328 75 Y HA 0.732 5.282 4.550 -0.001 0.000 0.336 75 Y C -0.335 175.490 175.900 -0.125 0.000 0.960 75 Y CA -0.925 57.082 58.100 -0.155 0.000 1.134 75 Y CB 1.807 40.195 38.460 -0.120 0.000 1.166 75 Y HN 0.530 nan 8.280 nan 0.000 0.464 76 L N 4.214 125.463 121.223 0.044 0.000 2.406 76 L HA 0.487 4.827 4.340 -0.000 0.000 0.272 76 L C -1.066 175.778 176.870 -0.042 0.000 0.980 76 L CA -0.643 54.194 54.840 -0.007 0.000 0.831 76 L CB 1.572 43.624 42.059 -0.011 0.000 1.253 76 L HN 0.560 nan 8.230 nan 0.000 0.406 77 D N 3.721 124.075 120.400 -0.076 0.000 2.325 77 D HA 0.298 4.938 4.640 -0.000 0.000 0.251 77 D C 0.027 176.224 176.300 -0.171 0.000 1.196 77 D CA 0.042 53.986 54.000 -0.094 0.000 0.866 77 D CB 1.068 41.817 40.800 -0.086 0.000 1.101 77 D HN 0.370 nan 8.370 nan 0.000 0.476 78 V N 1.938 121.767 119.914 -0.142 0.000 2.666 78 V HA 0.259 4.378 4.120 -0.000 0.000 0.306 78 V C 0.337 176.449 176.094 0.031 0.000 1.156 78 V CA -1.065 61.104 62.300 -0.218 0.000 1.274 78 V CB -0.807 30.834 31.823 -0.303 0.000 1.536 78 V HN 0.513 nan 8.190 nan 0.000 0.640 79 K N 0.545 120.946 120.400 0.001 0.000 2.511 79 K HA 0.110 4.430 4.320 -0.000 0.000 0.280 79 K C 0.567 177.209 176.600 0.070 0.000 1.008 79 K CA 1.077 57.362 56.287 -0.003 0.000 1.050 79 K CB -0.440 31.945 32.500 -0.192 0.000 0.889 79 K HN 0.760 nan 8.250 nan 0.000 0.484 80 H N -0.506 118.555 119.070 -0.016 0.000 4.123 80 H HA -0.190 4.366 4.556 -0.000 0.000 0.146 80 H C -0.583 174.423 175.328 -0.537 0.000 0.800 80 H CA 0.582 56.484 56.048 -0.243 0.000 1.256 80 H CB -1.367 28.214 29.762 -0.301 0.000 0.848 80 H HN 0.561 nan 8.280 nan 0.000 0.462 81 F N 2.800 122.597 119.950 -0.253 0.000 2.443 81 F HA 0.189 4.716 4.527 -0.000 0.000 0.353 81 F C 1.278 177.054 175.800 -0.040 0.000 1.101 81 F CA 0.113 58.019 58.000 -0.156 0.000 1.226 81 F CB 0.821 39.845 39.000 0.040 0.000 1.140 81 F HN 0.065 nan 8.300 nan 0.000 0.557 82 S N 3.151 118.943 115.700 0.153 0.000 2.672 82 S HA 0.383 4.853 4.470 -0.000 0.000 0.276 82 S C -2.065 172.620 174.600 0.141 0.000 1.207 82 S CA -1.368 56.905 58.200 0.123 0.000 1.002 82 S CB 1.709 64.969 63.200 0.099 0.000 0.998 82 S HN 0.319 nan 8.310 nan 0.000 0.542 83 P HA -0.090 nan 4.420 nan 0.000 0.216 83 P C 0.560 177.909 177.300 0.083 0.000 1.150 83 P CA 1.245 64.396 63.100 0.085 0.000 0.843 83 P CB -0.073 31.662 31.700 0.059 0.000 0.787 84 D N -0.758 119.688 120.400 0.077 0.000 2.310 84 D HA -0.111 4.529 4.640 -0.000 0.000 0.212 84 D C 1.406 177.754 176.300 0.080 0.000 0.965 84 D CA 0.895 54.935 54.000 0.066 0.000 0.879 84 D CB -0.343 40.490 40.800 0.055 0.000 0.921 84 D HN 0.369 nan 8.370 nan 0.000 0.510 85 E N -0.532 119.742 120.200 0.123 0.000 2.479 85 E HA 0.147 4.497 4.350 -0.000 0.000 0.193 85 E C 0.096 176.809 176.600 0.188 0.000 1.049 85 E CA -0.007 56.489 56.400 0.161 0.000 0.870 85 E CB 0.601 30.427 29.700 0.210 0.000 0.944 85 E HN 0.194 nan 8.360 nan 0.000 0.492 86 L N 0.318 121.621 121.223 0.133 0.000 2.346 86 L HA 0.383 4.723 4.340 -0.000 0.000 0.276 86 L C -0.282 176.596 176.870 0.014 0.000 1.006 86 L CA -0.781 54.101 54.840 0.071 0.000 0.817 86 L CB 2.099 44.217 42.059 0.099 0.000 1.272 86 L HN -0.177 nan 8.230 nan 0.000 0.421 87 S N 2.287 117.959 115.700 -0.046 0.000 2.552 87 S HA 0.741 5.211 4.470 -0.000 0.000 0.314 87 S C -0.973 173.595 174.600 -0.054 0.000 1.099 87 S CA -0.494 57.678 58.200 -0.047 0.000 1.070 87 S CB 1.295 64.453 63.200 -0.070 0.000 0.998 87 S HN 0.286 nan 8.310 nan 0.000 0.474 88 V N 5.979 125.884 119.914 -0.014 0.000 2.487 88 V HA 0.609 4.729 4.120 -0.000 0.000 0.298 88 V C -0.441 175.662 176.094 0.015 0.000 1.028 88 V CA -0.663 61.640 62.300 0.006 0.000 0.860 88 V CB 1.682 33.520 31.823 0.025 0.000 0.991 88 V HN 0.872 nan 8.190 nan 0.000 0.427 89 K N 2.896 123.313 120.400 0.028 0.000 2.477 89 K HA 0.718 5.038 4.320 -0.000 0.000 0.255 89 K C -1.503 175.137 176.600 0.066 0.000 0.952 89 K CA -0.889 55.421 56.287 0.039 0.000 0.826 89 K CB 2.975 35.495 32.500 0.033 0.000 1.331 89 K HN 0.357 nan 8.250 nan 0.000 0.437 90 V N 2.158 122.108 119.914 0.059 0.000 2.385 90 V HA 0.299 4.419 4.120 -0.000 0.000 0.269 90 V C -0.605 175.535 176.094 0.076 0.000 1.043 90 V CA -0.181 62.163 62.300 0.072 0.000 0.906 90 V CB 1.072 32.922 31.823 0.046 0.000 0.995 90 V HN 0.774 nan 8.190 nan 0.000 0.467 91 T N 3.000 117.620 114.554 0.110 0.000 2.890 91 T HA 0.362 4.712 4.350 -0.000 0.000 0.295 91 T C -0.392 174.394 174.700 0.144 0.000 0.993 91 T CA -0.470 61.690 62.100 0.101 0.000 0.979 91 T CB 0.928 69.847 68.868 0.086 0.000 0.967 91 T HN 0.717 nan 8.240 nan 0.000 0.441 92 D N 3.163 123.630 120.400 0.110 0.000 2.699 92 D HA -0.127 4.513 4.640 -0.000 0.000 0.239 92 D C 0.145 176.562 176.300 0.195 0.000 1.136 92 D CA 1.315 55.394 54.000 0.133 0.000 0.668 92 D CB -0.986 39.892 40.800 0.130 0.000 1.060 92 D HN 0.798 nan 8.370 nan 0.000 0.429 93 D N -2.718 117.741 120.400 0.099 0.000 3.076 93 D HA -0.271 4.369 4.640 -0.000 0.000 0.218 93 D C -0.247 175.993 176.300 -0.099 0.000 1.156 93 D CA 1.027 55.019 54.000 -0.013 0.000 0.921 93 D CB -1.514 39.246 40.800 -0.068 0.000 1.113 93 D HN 0.535 nan 8.370 nan 0.000 0.418 94 Y N -0.913 119.398 120.300 0.018 0.000 2.524 94 Y HA 0.507 5.057 4.550 -0.000 0.000 0.344 94 Y C 0.573 176.520 175.900 0.077 0.000 1.012 94 Y CA -1.091 57.041 58.100 0.054 0.000 1.068 94 Y CB 1.781 40.281 38.460 0.066 0.000 1.249 94 Y HN -0.285 nan 8.280 nan 0.000 0.468 95 V N 2.623 122.705 119.914 0.279 0.000 2.407 95 V HA 0.240 4.360 4.120 -0.000 0.000 0.278 95 V C -0.476 175.799 176.094 0.301 0.000 1.037 95 V CA -0.801 61.644 62.300 0.242 0.000 0.900 95 V CB 0.996 32.944 31.823 0.207 0.000 0.983 95 V HN 0.714 nan 8.190 nan 0.000 0.459 96 E N 5.069 125.391 120.200 0.204 0.000 2.151 96 E HA 0.588 4.937 4.350 -0.000 0.000 0.275 96 E C -1.046 175.583 176.600 0.048 0.000 0.936 96 E CA -0.417 56.075 56.400 0.155 0.000 0.777 96 E CB 2.076 31.858 29.700 0.136 0.000 1.108 96 E HN 0.561 nan 8.360 nan 0.000 0.401 97 I N 2.953 123.541 120.570 0.030 0.000 2.418 97 I HA 0.227 4.396 4.170 -0.000 0.000 0.287 97 I C -0.389 175.542 176.117 -0.310 0.000 1.008 97 I CA -0.605 60.685 61.300 -0.017 0.000 1.104 97 I CB 1.496 39.632 38.000 0.226 0.000 1.264 97 I HN 0.326 nan 8.210 nan 0.000 0.438 98 Q N 4.392 123.913 119.800 -0.465 0.000 2.356 98 Q HA 0.763 5.102 4.340 -0.000 0.000 0.270 98 Q C -0.453 175.144 176.000 -0.672 0.000 1.058 98 Q CA -0.900 54.485 55.803 -0.698 0.000 0.802 98 Q CB 3.156 31.565 28.738 -0.548 0.000 1.303 98 Q HN 0.835 nan 8.270 nan 0.000 0.444 99 G N 1.488 109.696 108.800 -0.986 0.000 2.682 99 G HA2 0.591 4.551 3.960 -0.000 0.000 0.300 99 G HA3 0.591 4.551 3.960 -0.000 0.000 0.300 99 G C -1.708 173.238 174.900 0.076 0.000 1.391 99 G CA -0.474 44.383 45.100 -0.405 0.000 0.990 99 G HN 0.338 nan 8.290 nan 0.000 0.501 100 K N 0.609 121.189 120.400 0.301 0.000 2.565 100 K HA 0.473 4.792 4.320 -0.000 0.000 0.249 100 K C -1.959 174.684 176.600 0.072 0.000 0.958 100 K CA -0.869 55.554 56.287 0.227 0.000 0.806 100 K CB 1.910 34.467 32.500 0.096 0.000 1.194 100 K HN 0.728 nan 8.250 nan 0.000 0.434 101 H N 1.400 120.293 119.070 -0.295 0.000 2.689 101 H HA 0.560 5.116 4.556 -0.000 0.000 0.346 101 H C -0.987 174.189 175.328 -0.253 0.000 1.037 101 H CA -0.315 55.436 56.048 -0.496 0.000 1.234 101 H CB 1.922 30.924 29.762 -1.267 0.000 1.572 101 H HN 0.711 nan 8.280 nan 0.000 0.524 102 G N 3.285 111.681 108.800 -0.674 0.000 2.448 102 G HA2 0.555 4.515 3.960 -0.000 0.000 0.324 102 G HA3 0.555 4.515 3.960 -0.000 0.000 0.324 102 G C -1.387 173.001 174.900 -0.853 0.000 1.203 102 G CA -0.842 43.953 45.100 -0.509 0.000 0.954 102 G HN 0.799 nan 8.290 nan 0.000 0.480 103 E N 0.605 120.219 120.200 -0.976 0.000 2.392 103 E HA 0.409 4.759 4.350 -0.000 0.000 0.279 103 E C -0.817 175.239 176.600 -0.906 0.000 0.964 103 E CA -1.076 54.880 56.400 -0.741 0.000 0.777 103 E CB 1.778 31.269 29.700 -0.349 0.000 1.249 103 E HN 0.423 nan 8.360 nan 0.000 0.449 104 R N 1.301 121.551 120.500 -0.417 0.000 2.734 104 R HA 0.151 4.491 4.340 -0.000 0.000 0.266 104 R C 0.126 176.335 176.300 -0.153 0.000 1.044 104 R CA 0.076 56.073 56.100 -0.172 0.000 1.128 104 R CB 0.456 30.752 30.300 -0.007 0.000 1.010 104 R HN 0.519 nan 8.270 nan 0.000 0.461 105 Q N 0.833 120.591 119.800 -0.070 0.000 2.552 105 Q HA 0.146 4.486 4.340 -0.000 0.000 0.289 105 Q C -0.959 175.024 176.000 -0.029 0.000 1.097 105 Q CA -0.946 54.830 55.803 -0.045 0.000 0.812 105 Q CB 1.378 30.099 28.738 -0.028 0.000 1.460 105 Q HN 0.529 nan 8.270 nan 0.000 0.452 106 D N 0.676 121.059 120.400 -0.027 0.000 2.449 106 D HA -0.065 4.575 4.640 -0.000 0.000 0.236 106 D C -0.237 176.039 176.300 -0.040 0.000 1.149 106 D CA 0.670 54.647 54.000 -0.039 0.000 0.878 106 D CB 0.384 41.171 40.800 -0.022 0.000 1.198 106 D HN 0.523 nan 8.370 nan 0.000 0.446 107 D N 2.335 122.677 120.400 -0.096 0.000 2.697 107 D HA -0.289 4.351 4.640 -0.000 0.000 0.238 107 D C -0.494 175.816 176.300 0.017 0.000 1.152 107 D CA 1.223 55.176 54.000 -0.078 0.000 0.666 107 D CB -1.240 39.578 40.800 0.030 0.000 1.037 107 D HN 0.671 nan 8.370 nan 0.000 0.423 108 H N -3.641 115.449 119.070 0.032 0.000 3.211 108 H HA -0.156 4.399 4.556 -0.000 0.000 0.240 108 H C 1.102 176.469 175.328 0.065 0.000 1.148 108 H CA 1.250 57.324 56.048 0.043 0.000 1.160 108 H CB -1.634 28.145 29.762 0.028 0.000 1.232 108 H HN 0.506 nan 8.280 nan 0.000 0.321 109 G N -0.806 108.071 108.800 0.128 0.000 2.580 109 G HA2 0.433 4.393 3.960 -0.000 0.000 0.278 109 G HA3 0.433 4.393 3.960 -0.000 0.000 0.278 109 G C -1.067 173.942 174.900 0.182 0.000 1.212 109 G CA -0.259 44.918 45.100 0.128 0.000 0.939 109 G HN 0.212 nan 8.290 nan 0.000 0.513 110 Y N -1.140 119.169 120.300 0.014 0.000 2.558 110 Y HA 0.513 5.063 4.550 -0.000 0.000 0.333 110 Y C -1.347 174.552 175.900 -0.001 0.000 1.125 110 Y CA -1.068 57.031 58.100 -0.003 0.000 1.039 110 Y CB 2.103 40.559 38.460 -0.007 0.000 1.331 110 Y HN 0.600 nan 8.280 nan 0.000 0.456 111 I N 3.406 123.795 120.570 -0.302 0.000 2.582 111 I HA 0.689 4.858 4.170 -0.000 0.000 0.292 111 I C -1.504 174.520 176.117 -0.155 0.000 1.066 111 I CA -0.072 61.162 61.300 -0.110 0.000 1.053 111 I CB 1.985 39.935 38.000 -0.084 0.000 1.241 111 I HN 0.439 nan 8.210 nan 0.000 0.421 112 S N 6.815 122.542 115.700 0.045 0.000 2.500 112 S HA 0.754 5.224 4.470 -0.000 0.000 0.301 112 S C -0.874 173.775 174.600 0.081 0.000 1.092 112 S CA -0.649 57.586 58.200 0.058 0.000 1.030 112 S CB 0.974 64.264 63.200 0.151 0.000 1.031 112 S HN 0.659 nan 8.310 nan 0.000 0.483 113 R N 2.274 122.836 120.500 0.103 0.000 2.628 113 R HA 0.496 4.836 4.340 -0.000 0.000 0.288 113 R C -1.206 175.290 176.300 0.326 0.000 0.980 113 R CA -0.744 55.490 56.100 0.223 0.000 0.891 113 R CB 2.180 32.661 30.300 0.301 0.000 1.188 113 R HN 0.700 nan 8.270 nan 0.000 0.450 114 E N 3.255 123.648 120.200 0.322 0.000 2.317 114 E HA 0.539 4.888 4.350 -0.000 0.000 0.270 114 E C -1.598 175.221 176.600 0.364 0.000 0.885 114 E CA -0.769 55.814 56.400 0.304 0.000 0.760 114 E CB 1.547 31.343 29.700 0.161 0.000 1.227 114 E HN 0.416 nan 8.360 nan 0.000 0.434 115 F N 0.316 120.360 119.950 0.158 0.000 2.668 115 F HA 0.544 5.071 4.527 -0.000 0.000 0.309 115 F C -1.725 174.138 175.800 0.104 0.000 1.117 115 F CA -0.923 57.137 58.000 0.099 0.000 0.951 115 F CB 1.454 40.476 39.000 0.037 0.000 1.323 115 F HN 0.512 nan 8.300 nan 0.000 0.451 116 H N 1.423 120.564 119.070 0.119 0.000 2.924 116 H HA 0.641 5.197 4.556 -0.001 0.000 0.333 116 H C -1.327 174.081 175.328 0.133 0.000 0.979 116 H CA -0.747 55.313 56.048 0.019 0.000 1.326 116 H CB 1.165 30.910 29.762 -0.028 0.000 1.600 116 H HN 0.770 nan 8.280 nan 0.000 0.520 117 R N 3.780 124.500 120.500 0.366 0.000 2.637 117 R HA 0.543 4.882 4.340 -0.000 0.000 0.291 117 R C -0.649 175.761 176.300 0.184 0.000 0.963 117 R CA -1.008 55.222 56.100 0.216 0.000 0.901 117 R CB 2.192 32.589 30.300 0.162 0.000 1.160 117 R HN 0.540 nan 8.270 nan 0.000 0.457 118 R N 2.287 122.801 120.500 0.025 0.000 2.561 118 R HA 0.329 4.669 4.340 -0.000 0.000 0.297 118 R C -1.326 175.009 176.300 0.060 0.000 0.969 118 R CA -0.783 55.392 56.100 0.124 0.000 0.879 118 R CB 1.801 32.115 30.300 0.023 0.000 1.178 118 R HN 0.517 nan 8.270 nan 0.000 0.445 119 Y N 1.238 121.738 120.300 0.333 0.000 2.335 119 Y HA 0.332 4.882 4.550 -0.001 0.000 0.338 119 Y C 0.587 176.585 175.900 0.164 0.000 0.977 119 Y CA -0.801 57.459 58.100 0.266 0.000 1.114 119 Y CB 1.543 40.139 38.460 0.226 0.000 1.182 119 Y HN 0.299 nan 8.280 nan 0.000 0.463 120 R N 3.641 124.202 120.500 0.102 0.000 2.489 120 R HA 0.319 4.659 4.340 -0.000 0.000 0.287 120 R C -1.248 174.864 176.300 -0.313 0.000 1.053 120 R CA -0.084 55.746 56.100 -0.450 0.000 1.036 120 R CB 0.267 30.384 30.300 -0.306 0.000 0.966 120 R HN 0.733 nan 8.270 nan 0.000 0.432 121 L N 7.105 128.057 121.223 -0.451 0.000 2.307 121 L HA 0.433 4.772 4.340 -0.000 0.000 0.282 121 L C -1.867 174.722 176.870 -0.469 0.000 1.051 121 L CA -2.323 52.202 54.840 -0.525 0.000 0.804 121 L CB 1.702 43.544 42.059 -0.362 0.000 1.197 121 L HN 0.573 nan 8.230 nan 0.000 0.431 122 P HA 0.060 nan 4.420 nan 0.000 0.272 122 P C 0.465 177.620 177.300 -0.241 0.000 1.223 122 P CA -0.343 62.563 63.100 -0.324 0.000 0.784 122 P CB 0.785 32.309 31.700 -0.294 0.000 0.923 123 S N 0.885 116.491 115.700 -0.157 0.000 2.442 123 S HA -0.162 4.308 4.470 -0.000 0.000 0.236 123 S C 1.219 175.761 174.600 -0.097 0.000 1.007 123 S CA 1.030 59.161 58.200 -0.116 0.000 0.965 123 S CB -0.899 62.252 63.200 -0.081 0.000 0.773 123 S HN 0.614 nan 8.310 nan 0.000 0.504 124 N N 1.294 119.936 118.700 -0.096 0.000 2.322 124 N HA 0.067 4.807 4.740 -0.000 0.000 0.194 124 N C -0.166 175.302 175.510 -0.070 0.000 1.126 124 N CA -0.140 52.870 53.050 -0.067 0.000 0.845 124 N CB -0.384 38.076 38.487 -0.045 0.000 0.976 124 N HN 0.299 nan 8.380 nan 0.000 0.475 125 V N 1.550 121.397 119.914 -0.112 0.000 2.555 125 V HA 0.025 4.145 4.120 -0.000 0.000 0.286 125 V C 0.190 176.243 176.094 -0.068 0.000 1.044 125 V CA -0.582 61.660 62.300 -0.096 0.000 1.026 125 V CB 1.039 32.756 31.823 -0.176 0.000 0.981 125 V HN 0.190 nan 8.190 nan 0.000 0.480 126 D N 4.123 124.501 120.400 -0.037 0.000 2.374 126 D HA 0.114 4.754 4.640 -0.000 0.000 0.240 126 D C 1.063 177.349 176.300 -0.022 0.000 1.229 126 D CA 0.149 54.133 54.000 -0.026 0.000 0.895 126 D CB 1.202 41.993 40.800 -0.015 0.000 1.046 126 D HN 0.598 nan 8.370 nan 0.000 0.498 127 Q N 1.524 121.308 119.800 -0.027 0.000 2.170 127 Q HA -0.156 4.184 4.340 -0.000 0.000 0.203 127 Q C 1.931 177.928 176.000 -0.005 0.000 0.976 127 Q CA 1.527 57.319 55.803 -0.018 0.000 0.858 127 Q CB 0.035 28.762 28.738 -0.017 0.000 0.907 127 Q HN 0.591 nan 8.270 nan 0.000 0.433 128 S N -0.291 115.406 115.700 -0.005 0.000 2.481 128 S HA 0.030 4.500 4.470 -0.000 0.000 0.231 128 S C 1.690 176.291 174.600 0.001 0.000 0.996 128 S CA 0.685 58.885 58.200 -0.000 0.000 0.942 128 S CB 0.141 63.340 63.200 -0.001 0.000 0.768 128 S HN 0.332 nan 8.310 nan 0.000 0.520 129 A N 0.485 123.305 122.820 -0.001 0.000 2.348 129 A HA 0.510 4.830 4.320 -0.000 0.000 0.224 129 A C 0.608 178.194 177.584 0.003 0.000 1.227 129 A CA -0.555 51.483 52.037 0.001 0.000 0.885 129 A CB -0.295 18.705 19.000 -0.000 0.000 0.933 129 A HN 0.548 nan 8.150 nan 0.000 0.506 130 I N 2.412 122.985 120.570 0.005 0.000 2.683 130 I HA 0.077 4.247 4.170 -0.000 0.000 0.286 130 I C 0.845 176.964 176.117 0.005 0.000 1.175 130 I CA 0.440 61.745 61.300 0.008 0.000 1.429 130 I CB 0.918 38.927 38.000 0.015 0.000 1.371 130 I HN 0.369 nan 8.210 nan 0.000 0.569 131 T N 2.761 117.314 114.554 -0.002 0.000 2.942 131 T HA 0.550 4.900 4.350 -0.000 0.000 0.289 131 T C -0.748 173.945 174.700 -0.011 0.000 1.044 131 T CA -0.829 61.269 62.100 -0.003 0.000 1.023 131 T CB 1.932 70.798 68.868 -0.004 0.000 1.123 131 T HN 0.675 nan 8.240 nan 0.000 0.512 132 C N 2.052 121.350 119.300 -0.004 0.000 2.446 132 C HA 0.811 5.270 4.460 -0.000 0.000 0.329 132 C C -0.170 174.822 174.990 0.004 0.000 1.166 132 C CA -0.051 58.963 59.018 -0.006 0.000 1.341 132 C CB 0.274 28.017 27.740 0.004 0.000 1.970 132 C HN 1.177 nan 8.230 nan 0.000 0.452 133 T N 4.879 119.436 114.554 0.004 0.000 2.907 133 T HA 0.734 5.084 4.350 -0.000 0.000 0.292 133 T C -1.456 173.260 174.700 0.027 0.000 1.043 133 T CA -0.413 61.697 62.100 0.017 0.000 1.003 133 T CB 1.375 70.254 68.868 0.018 0.000 1.084 133 T HN 0.793 nan 8.240 nan 0.000 0.483 134 L N 4.097 125.340 121.223 0.032 0.000 2.362 134 L HA 0.759 5.099 4.340 -0.000 0.000 0.275 134 L C 0.074 176.966 176.870 0.036 0.000 0.998 134 L CA -0.224 54.640 54.840 0.039 0.000 0.820 134 L CB 1.901 43.989 42.059 0.048 0.000 1.270 134 L HN 0.762 nan 8.230 nan 0.000 0.415 135 S N 3.481 119.202 115.700 0.035 0.000 2.693 135 S HA 0.688 5.158 4.470 -0.000 0.000 0.276 135 S C 1.224 175.842 174.600 0.030 0.000 1.192 135 S CA -0.121 58.096 58.200 0.028 0.000 0.994 135 S CB 1.344 64.557 63.200 0.020 0.000 1.012 135 S HN 0.954 nan 8.310 nan 0.000 0.550 136 A N 0.457 123.291 122.820 0.024 0.000 1.972 136 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 136 A C 1.433 179.037 177.584 0.033 0.000 1.169 136 A CA 1.572 53.624 52.037 0.025 0.000 0.635 136 A CB -0.886 18.124 19.000 0.017 0.000 0.810 136 A HN 0.837 nan 8.150 nan 0.000 0.446 137 D N -1.265 119.151 120.400 0.026 0.000 2.340 137 D HA 0.265 4.904 4.640 -0.000 0.000 0.220 137 D C 1.277 177.598 176.300 0.035 0.000 1.039 137 D CA 1.047 55.064 54.000 0.029 0.000 0.866 137 D CB 0.039 40.844 40.800 0.009 0.000 0.913 137 D HN 0.600 nan 8.370 nan 0.000 0.523 138 G N 1.022 109.847 108.800 0.042 0.000 2.132 138 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.234 138 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.234 138 G C 0.015 174.926 174.900 0.018 0.000 0.989 138 G CA -0.065 45.062 45.100 0.045 0.000 0.676 138 G HN 0.316 nan 8.290 nan 0.000 0.522 139 L N 1.075 122.307 121.223 0.015 0.000 2.281 139 L HA 0.743 5.082 4.340 -0.000 0.000 0.285 139 L C 0.404 177.299 176.870 0.040 0.000 1.074 139 L CA -0.754 54.097 54.840 0.018 0.000 0.817 139 L CB 1.089 43.154 42.059 0.010 0.000 1.168 139 L HN 0.271 nan 8.230 nan 0.000 0.434 140 L N 5.201 126.445 121.223 0.034 0.000 2.276 140 L HA 0.512 4.851 4.340 -0.000 0.000 0.286 140 L C -0.567 176.323 176.870 0.034 0.000 1.061 140 L CA -0.041 54.816 54.840 0.029 0.000 0.807 140 L CB 1.048 43.115 42.059 0.013 0.000 1.177 140 L HN 0.670 nan 8.230 nan 0.000 0.429 141 T N 6.323 120.887 114.554 0.016 0.000 2.786 141 T HA 0.469 4.818 4.350 -0.000 0.000 0.283 141 T C -0.320 174.303 174.700 -0.128 0.000 0.992 141 T CA -0.329 61.733 62.100 -0.063 0.000 0.954 141 T CB 1.045 69.929 68.868 0.025 0.000 0.934 141 T HN 0.403 nan 8.240 nan 0.000 0.440 142 L N 2.869 123.956 121.223 -0.227 0.000 2.282 142 L HA 0.531 4.871 4.340 -0.000 0.000 0.288 142 L C -0.434 176.320 176.870 -0.192 0.000 1.033 142 L CA -0.739 54.002 54.840 -0.166 0.000 0.807 142 L CB 1.086 43.047 42.059 -0.164 0.000 1.209 142 L HN 0.671 nan 8.230 nan 0.000 0.423 143 C N 2.682 121.921 119.300 -0.101 0.000 2.319 143 C HA 0.697 5.157 4.460 -0.000 0.000 0.323 143 C C 0.696 175.684 174.990 -0.003 0.000 1.277 143 C CA -0.783 58.189 59.018 -0.077 0.000 1.517 143 C CB 0.755 28.458 27.740 -0.061 0.000 2.206 143 C HN 0.927 nan 8.230 nan 0.000 0.486 144 G N 4.377 113.208 108.800 0.052 0.000 2.744 144 G HA2 0.555 4.515 3.960 -0.000 0.000 0.309 144 G HA3 0.555 4.515 3.960 -0.000 0.000 0.309 144 G C -3.024 171.912 174.900 0.062 0.000 1.328 144 G CA -0.987 44.161 45.100 0.080 0.000 1.034 144 G HN 0.445 nan 8.290 nan 0.000 0.518 145 P HA 0.098 nan 4.420 nan 0.000 0.265 145 P C 0.005 177.312 177.300 0.012 0.000 1.193 145 P CA 0.243 63.353 63.100 0.017 0.000 0.765 145 P CB 0.885 32.589 31.700 0.006 0.000 0.823 146 K N 1.498 121.906 120.400 0.014 0.000 2.118 146 K HA 0.570 4.890 4.320 -0.000 0.000 0.267 146 K C 0.332 176.930 176.600 -0.003 0.000 0.991 146 K CA -0.430 55.858 56.287 0.003 0.000 0.916 146 K CB 0.969 33.475 32.500 0.011 0.000 1.041 146 K HN 0.489 nan 8.250 nan 0.000 0.455 147 T N -2.114 112.433 114.554 -0.011 0.000 2.896 147 T HA 0.540 4.889 4.350 -0.000 0.000 0.297 147 T C -0.409 174.284 174.700 -0.012 0.000 1.108 147 T CA -0.971 61.123 62.100 -0.010 0.000 1.004 147 T CB 1.596 70.457 68.868 -0.011 0.000 1.159 147 T HN 0.542 nan 8.240 nan 0.000 0.499 148 S N -0.188 115.506 115.700 -0.009 0.000 2.638 148 S HA 0.989 5.459 4.470 -0.000 0.000 0.302 148 S C 0.614 175.209 174.600 -0.008 0.000 1.096 148 S CA -0.201 57.993 58.200 -0.009 0.000 0.953 148 S CB 1.121 64.317 63.200 -0.007 0.000 1.107 148 S HN 2.416 nan 8.310 nan 0.000 0.503 149 G N 0.550 109.344 108.800 -0.008 0.000 2.482 149 G HA2 -0.148 3.811 3.960 -0.000 0.000 0.214 149 G HA3 -0.148 3.811 3.960 -0.000 0.000 0.214 149 G C 0.163 175.058 174.900 -0.009 0.000 1.271 149 G CA -0.157 44.939 45.100 -0.007 0.000 0.944 149 G HN 0.848 nan 8.290 nan 0.000 0.568 150 I N 1.132 121.697 120.570 -0.007 0.000 2.494 150 I HA 0.104 4.274 4.170 -0.000 0.000 0.250 150 I C 0.429 176.541 176.117 -0.008 0.000 1.112 150 I CA 0.396 61.691 61.300 -0.008 0.000 1.438 150 I CB -0.180 37.816 38.000 -0.006 0.000 1.111 150 I HN 0.313 nan 8.210 nan 0.000 0.431 151 D N 2.093 122.489 120.400 -0.008 0.000 2.342 151 D HA 0.136 4.776 4.640 -0.000 0.000 0.260 151 D C 0.700 176.993 176.300 -0.011 0.000 1.278 151 D CA 0.202 54.197 54.000 -0.008 0.000 0.910 151 D CB 1.610 42.406 40.800 -0.006 0.000 1.079 151 D HN 0.225 nan 8.370 nan 0.000 0.496 152 A N 1.851 124.663 122.820 -0.013 0.000 2.115 152 A HA 0.378 4.697 4.320 -0.000 0.000 0.211 152 A C 1.714 179.287 177.584 -0.017 0.000 1.169 152 A CA 0.640 52.666 52.037 -0.018 0.000 0.787 152 A CB -0.031 18.956 19.000 -0.020 0.000 0.858 152 A HN 0.665 nan 8.150 nan 0.000 0.474 153 G N -0.180 108.613 108.800 -0.012 0.000 2.179 153 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 153 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 153 G C 0.287 175.180 174.900 -0.011 0.000 1.010 153 G CA 0.602 45.696 45.100 -0.010 0.000 0.736 153 G HN 0.804 nan 8.290 nan 0.000 0.513 154 R N 0.193 120.686 120.500 -0.013 0.000 2.438 154 R HA 0.553 4.893 4.340 -0.000 0.000 0.287 154 R C 0.507 176.804 176.300 -0.005 0.000 1.077 154 R CA 0.724 56.816 56.100 -0.013 0.000 1.034 154 R CB 0.438 30.728 30.300 -0.017 0.000 0.993 154 R HN 1.210 nan 8.270 nan 0.000 0.459 155 G N 2.994 111.794 108.800 0.000 0.000 2.351 155 G HA2 0.014 3.974 3.960 -0.000 0.000 0.296 155 G HA3 0.014 3.974 3.960 -0.000 0.000 0.296 155 G C -1.784 173.125 174.900 0.014 0.000 1.685 155 G CA -0.968 44.136 45.100 0.007 0.000 0.936 155 G HN 0.578 nan 8.290 nan 0.000 0.714 156 D N 0.734 121.146 120.400 0.020 0.000 2.455 156 D HA 0.513 5.153 4.640 -0.000 0.000 0.241 156 D C 0.988 177.301 176.300 0.022 0.000 1.138 156 D CA 0.668 54.684 54.000 0.027 0.000 0.877 156 D CB 0.671 41.488 40.800 0.029 0.000 1.187 156 D HN 0.768 nan 8.370 nan 0.000 0.451 157 R N -0.900 119.615 120.500 0.024 0.000 2.712 157 R HA 0.558 4.898 4.340 -0.000 0.000 0.272 157 R C -1.352 174.961 176.300 0.022 0.000 1.032 157 R CA -0.980 55.132 56.100 0.020 0.000 0.874 157 R CB 0.582 30.892 30.300 0.016 0.000 1.256 157 R HN 0.123 nan 8.270 nan 0.000 0.468 158 T N 2.139 116.704 114.554 0.018 0.000 2.767 158 T HA 0.435 4.785 4.350 -0.000 0.000 0.288 158 T C 0.147 174.857 174.700 0.016 0.000 0.963 158 T CA -0.480 61.630 62.100 0.017 0.000 1.019 158 T CB 0.451 69.327 68.868 0.014 0.000 0.923 158 T HN 0.295 nan 8.240 nan 0.000 0.468 159 I N 5.902 126.483 120.570 0.018 0.000 2.315 159 I HA 0.274 4.443 4.170 -0.000 0.000 0.291 159 I C -2.040 174.086 176.117 0.016 0.000 1.006 159 I CA -2.550 58.760 61.300 0.017 0.000 1.265 159 I CB 1.155 39.167 38.000 0.020 0.000 1.387 159 I HN 0.322 nan 8.210 nan 0.000 0.475 160 P HA 0.020 nan 4.420 nan 0.000 0.265 160 P C -0.489 176.822 177.300 0.018 0.000 1.193 160 P CA -0.126 62.984 63.100 0.016 0.000 0.765 160 P CB 0.492 32.200 31.700 0.014 0.000 0.823 161 V N 4.518 124.445 119.914 0.023 0.000 2.339 161 V HA 0.135 4.254 4.120 -0.000 0.000 0.261 161 V C 0.407 176.518 176.094 0.028 0.000 1.058 161 V CA 0.132 62.448 62.300 0.028 0.000 0.897 161 V CB 0.273 32.119 31.823 0.038 0.000 1.052 161 V HN 0.522 nan 8.190 nan 0.000 0.480 162 T N 5.751 120.320 114.554 0.024 0.000 2.733 162 T HA 0.351 4.701 4.350 -0.000 0.000 0.294 162 T C 0.187 174.902 174.700 0.026 0.000 0.956 162 T CA -0.434 61.679 62.100 0.023 0.000 0.987 162 T CB 0.623 69.501 68.868 0.017 0.000 0.920 162 T HN 0.614 nan 8.240 nan 0.000 0.470 163 R N 3.568 124.084 120.500 0.028 0.000 2.401 163 R HA 0.110 4.450 4.340 -0.000 0.000 0.299 163 R C 0.610 176.924 176.300 0.023 0.000 1.064 163 R CA -0.295 55.823 56.100 0.029 0.000 1.000 163 R CB 0.332 30.651 30.300 0.031 0.000 0.973 163 R HN 0.720 nan 8.270 nan 0.000 0.438 164 E N 2.165 122.379 120.200 0.023 0.000 2.366 164 E HA 0.011 4.361 4.350 -0.000 0.000 0.266 164 E C -0.666 175.944 176.600 0.016 0.000 1.051 164 E CA -0.529 55.882 56.400 0.018 0.000 0.884 164 E CB 1.025 30.737 29.700 0.019 0.000 1.006 164 E HN 0.519 nan 8.360 nan 0.000 0.417 165 D N 1.579 121.987 120.400 0.013 0.000 2.663 165 D HA 0.017 4.657 4.640 -0.000 0.000 0.243 165 D C -0.907 175.399 176.300 0.010 0.000 1.218 165 D CA 0.133 54.140 54.000 0.011 0.000 0.846 165 D CB -0.171 40.635 40.800 0.010 0.000 1.014 165 D HN 0.385 nan 8.370 nan 0.000 0.476 166 K N 0.000 120.406 120.400 0.010 0.000 2.780 166 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 166 K CA 0.000 56.292 56.287 0.008 0.000 0.838 166 K CB 0.000 32.503 32.500 0.006 0.000 1.064 166 K HN 0.000 nan 8.250 nan 0.000 0.543