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 3n4s_1_C DATA FIRST_RESID 70 DATA SEQUENCE NSEVIKDLYE YLCNVRVHKS YEDDSGLWFD ISQGTXXXXX XXXYSIMDYK DATA SEQUENCE LGFVXXXXXV TEVIYAPVLK QRSTEELYSL QSKLPEYLFE TLSFPLSSLN DATA SEQUENCE QFYNKIAKSL N 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 70 N HA 0.000 nan 4.740 nan 0.000 0.220 70 N C 0.000 175.523 175.510 0.021 0.000 1.280 70 N CA 0.000 53.058 53.050 0.014 0.000 0.885 70 N CB 0.000 38.494 38.487 0.011 0.000 1.341 71 S N -0.672 115.042 115.700 0.023 0.000 2.496 71 S HA 0.303 4.773 4.470 0.001 0.000 0.224 71 S C 1.763 176.386 174.600 0.039 0.000 0.996 71 S CA 1.837 60.056 58.200 0.032 0.000 0.927 71 S CB 0.045 63.259 63.200 0.023 0.000 0.774 71 S HN 1.122 nan 8.310 nan 0.000 0.524 72 E N 1.366 121.585 120.200 0.032 0.000 2.170 72 E HA 0.206 4.557 4.350 0.001 0.000 0.191 72 E C 2.048 178.675 176.600 0.046 0.000 0.981 72 E CA 1.019 57.439 56.400 0.034 0.000 0.830 72 E CB -1.122 28.594 29.700 0.025 0.000 0.775 72 E HN 0.449 nan 8.360 nan 0.000 0.470 73 V N 0.553 120.490 119.914 0.039 0.000 2.358 73 V HA -0.187 3.934 4.120 0.001 0.000 0.246 73 V C 2.532 178.652 176.094 0.044 0.000 1.047 73 V CA 1.631 63.953 62.300 0.037 0.000 1.035 73 V CB -0.359 31.474 31.823 0.017 0.000 0.658 73 V HN 0.491 nan 8.190 nan 0.000 0.452 74 I N -0.095 120.504 120.570 0.048 0.000 2.208 74 I HA -0.239 3.931 4.170 0.001 0.000 0.245 74 I C 2.435 178.657 176.117 0.175 0.000 1.097 74 I CA 1.701 63.041 61.300 0.066 0.000 1.363 74 I CB -0.515 37.547 38.000 0.104 0.000 1.051 74 I HN 0.196 nan 8.210 nan 0.000 0.413 75 K N 0.108 120.610 120.400 0.169 0.000 2.057 75 K HA -0.216 4.104 4.320 0.001 0.000 0.207 75 K C 1.772 178.459 176.600 0.145 0.000 1.049 75 K CA 1.660 58.051 56.287 0.172 0.000 0.931 75 K CB -0.107 32.429 32.500 0.060 0.000 0.714 75 K HN 0.224 nan 8.250 nan 0.000 0.440 76 D N 0.628 121.098 120.400 0.115 0.000 2.123 76 D HA -0.176 4.464 4.640 0.001 0.000 0.196 76 D C 1.692 178.133 176.300 0.234 0.000 0.992 76 D CA 0.733 54.827 54.000 0.155 0.000 0.833 76 D CB -0.080 40.820 40.800 0.167 0.000 0.954 76 D HN 0.068 nan 8.370 nan 0.000 0.455 77 L N -0.373 120.935 121.223 0.141 0.000 2.056 77 L HA -0.138 4.202 4.340 0.001 0.000 0.207 77 L C 1.853 178.752 176.870 0.047 0.000 1.078 77 L CA 1.551 56.435 54.840 0.073 0.000 0.749 77 L CB -0.908 41.106 42.059 -0.075 0.000 0.901 77 L HN 0.062 nan 8.230 nan 0.000 0.433 78 Y N 0.629 120.952 120.300 0.039 0.000 2.165 78 Y HA -0.256 4.295 4.550 0.001 0.000 0.286 78 Y C 2.575 178.479 175.900 0.007 0.000 1.155 78 Y CA 2.024 60.127 58.100 0.005 0.000 1.164 78 Y CB -0.373 38.067 38.460 -0.033 0.000 0.978 78 Y HN 0.356 nan 8.280 nan 0.000 0.513 79 E N -1.319 118.968 120.200 0.145 0.000 2.051 79 E HA -0.248 4.103 4.350 0.001 0.000 0.192 79 E C 1.943 178.514 176.600 -0.048 0.000 0.991 79 E CA 1.644 58.041 56.400 -0.004 0.000 0.799 79 E CB -0.492 29.134 29.700 -0.125 0.000 0.748 79 E HN 0.548 nan 8.360 nan 0.000 0.449 80 Y N 0.259 120.582 120.300 0.039 0.000 2.352 80 Y HA -0.162 4.388 4.550 -0.000 0.000 0.292 80 Y C 2.192 178.110 175.900 0.030 0.000 1.136 80 Y CA 0.543 58.659 58.100 0.026 0.000 1.227 80 Y CB 0.024 38.488 38.460 0.007 0.000 0.991 80 Y HN 0.077 nan 8.280 nan 0.000 0.545 81 L N -1.253 120.070 121.223 0.168 0.000 2.102 81 L HA -0.090 4.250 4.340 0.001 0.000 0.202 81 L C 1.601 178.541 176.870 0.116 0.000 1.076 81 L CA 1.746 56.648 54.840 0.104 0.000 0.761 81 L CB -0.370 41.708 42.059 0.031 0.000 0.921 81 L HN 0.193 nan 8.230 nan 0.000 0.444 82 C N -0.095 119.289 119.300 0.139 0.000 3.038 82 C HA 0.378 4.838 4.460 0.001 0.000 0.279 82 C C 0.724 175.850 174.990 0.227 0.000 1.276 82 C CA -0.525 58.608 59.018 0.192 0.000 1.697 82 C CB -1.188 26.632 27.740 0.133 0.000 2.032 82 C HN 0.675 nan 8.230 nan 0.000 0.636 83 N N 0.759 119.537 118.700 0.129 0.000 2.740 83 N HA -0.141 4.599 4.740 0.001 0.000 0.248 83 N C -0.875 174.699 175.510 0.107 0.000 1.062 83 N CA 0.635 53.734 53.050 0.081 0.000 0.704 83 N CB -1.092 37.438 38.487 0.072 0.000 0.968 83 N HN 0.414 nan 8.380 nan 0.000 0.547 84 V N 0.700 120.674 119.914 0.100 0.000 2.525 84 V HA 0.371 4.492 4.120 0.001 0.000 0.299 84 V C 0.238 176.324 176.094 -0.014 0.000 1.034 84 V CA -0.733 61.617 62.300 0.084 0.000 0.863 84 V CB 2.099 34.015 31.823 0.155 0.000 0.999 84 V HN 0.080 nan 8.190 nan 0.000 0.423 85 R N 3.424 123.886 120.500 -0.064 0.000 2.312 85 R HA 0.627 4.967 4.340 0.001 0.000 0.311 85 R C -0.992 175.195 176.300 -0.189 0.000 1.004 85 R CA -0.631 55.355 56.100 -0.189 0.000 0.902 85 R CB 2.077 32.172 30.300 -0.342 0.000 1.073 85 R HN 0.465 nan 8.270 nan 0.000 0.457 86 V N 5.168 124.965 119.914 -0.195 0.000 2.288 86 V HA 0.059 4.179 4.120 0.001 0.000 0.266 86 V C 1.136 177.164 176.094 -0.110 0.000 1.048 86 V CA -0.318 61.910 62.300 -0.119 0.000 0.842 86 V CB 0.501 32.231 31.823 -0.155 0.000 1.064 86 V HN 0.825 nan 8.190 nan 0.000 0.472 87 H N 2.946 122.009 119.070 -0.012 0.000 2.256 87 H HA 0.060 4.616 4.556 0.001 0.000 0.299 87 H C 0.638 175.954 175.328 -0.021 0.000 1.071 87 H CA 1.242 57.283 56.048 -0.011 0.000 1.280 87 H CB 0.513 30.271 29.762 -0.007 0.000 1.370 87 H HN 0.388 nan 8.280 nan 0.000 0.490 88 K N -0.939 119.511 120.400 0.083 0.000 2.430 88 K HA 0.399 4.719 4.320 0.001 0.000 0.268 88 K C -1.061 175.419 176.600 -0.200 0.000 1.043 88 K CA -0.649 55.574 56.287 -0.107 0.000 0.899 88 K CB 2.931 35.294 32.500 -0.228 0.000 1.472 88 K HN -0.004 nan 8.250 nan 0.000 0.451 89 S N -0.157 115.250 115.700 -0.489 0.000 2.541 89 S HA 0.763 5.233 4.470 0.001 0.000 0.280 89 S C -1.863 172.326 174.600 -0.684 0.000 1.112 89 S CA -0.559 57.344 58.200 -0.494 0.000 0.925 89 S CB 0.393 63.538 63.200 -0.091 0.000 1.067 89 S HN 0.376 nan 8.310 nan 0.000 0.479 90 Y N 1.322 121.526 120.300 -0.160 0.000 2.609 90 Y HA 0.528 5.079 4.550 0.001 0.000 0.342 90 Y C -0.406 175.501 175.900 0.012 0.000 1.058 90 Y CA -1.332 56.754 58.100 -0.023 0.000 1.055 90 Y CB 1.762 40.251 38.460 0.047 0.000 1.292 90 Y HN 0.664 nan 8.280 nan 0.000 0.476 91 E N 1.131 121.491 120.200 0.267 0.000 2.263 91 E HA 0.441 4.792 4.350 0.001 0.000 0.268 91 E C -1.835 174.853 176.600 0.147 0.000 0.884 91 E CA -0.952 55.557 56.400 0.180 0.000 0.766 91 E CB 2.666 32.425 29.700 0.099 0.000 1.196 91 E HN 0.390 nan 8.360 nan 0.000 0.416 92 D N 2.562 123.070 120.400 0.180 0.000 2.346 92 D HA 0.230 4.871 4.640 0.001 0.000 0.255 92 D C 0.671 177.031 176.300 0.100 0.000 1.276 92 D CA 0.991 55.049 54.000 0.097 0.000 0.941 92 D CB 0.800 41.631 40.800 0.051 0.000 1.199 92 D HN 0.787 nan 8.370 nan 0.000 0.537 93 D N 1.099 121.534 120.400 0.059 0.000 3.910 93 D HA -0.302 4.338 4.640 0.001 0.000 0.153 93 D C 0.724 177.071 176.300 0.078 0.000 0.802 93 D CA 1.802 55.834 54.000 0.053 0.000 1.009 93 D CB -1.036 39.788 40.800 0.041 0.000 0.453 93 D HN 0.417 nan 8.370 nan 0.000 0.422 94 S N 1.619 117.370 115.700 0.085 0.000 2.503 94 S HA 0.523 4.993 4.470 0.001 0.000 0.317 94 S C 0.481 175.161 174.600 0.132 0.000 1.162 94 S CA 1.318 59.569 58.200 0.086 0.000 1.124 94 S CB -1.068 62.173 63.200 0.068 0.000 1.207 94 S HN 2.418 nan 8.310 nan 0.000 0.538 95 G N 3.247 112.103 108.800 0.095 0.000 2.627 95 G HA2 0.182 4.143 3.960 0.001 0.000 0.680 95 G HA3 0.182 4.143 3.960 0.001 0.000 0.680 95 G C -1.257 173.668 174.900 0.041 0.000 1.341 95 G CA -0.556 44.555 45.100 0.019 0.000 0.835 95 G HN 1.410 nan 8.290 nan 0.000 0.643 96 L N -1.551 119.622 121.223 -0.084 0.000 2.334 96 L HA 1.004 5.344 4.340 0.001 0.000 0.275 96 L C -0.594 176.056 176.870 -0.366 0.000 1.036 96 L CA -1.691 53.074 54.840 -0.125 0.000 0.807 96 L CB 1.060 43.008 42.059 -0.186 0.000 1.231 96 L HN 0.566 nan 8.230 nan 0.000 0.438 97 W N 2.112 123.222 121.300 -0.316 0.000 2.739 97 W HA 0.708 5.368 4.660 0.000 0.000 0.331 97 W C -1.350 174.910 176.519 -0.432 0.000 1.049 97 W CA -0.054 57.168 57.345 -0.205 0.000 1.234 97 W CB 1.892 31.360 29.460 0.013 0.000 1.404 97 W HN 0.236 nan 8.180 nan 0.000 0.477 98 F N 2.371 122.509 119.950 0.313 0.000 2.482 98 F HA 0.304 4.832 4.527 0.002 0.000 0.331 98 F C 0.299 176.183 175.800 0.140 0.000 1.115 98 F CA -1.002 57.098 58.000 0.167 0.000 0.955 98 F CB 1.171 40.265 39.000 0.156 0.000 1.136 98 F HN 0.046 nan 8.300 nan 0.000 0.452 99 D N 3.966 124.514 120.400 0.246 0.000 2.295 99 D HA 0.434 5.075 4.640 0.001 0.000 0.248 99 D C -0.280 176.095 176.300 0.126 0.000 1.154 99 D CA 0.327 54.419 54.000 0.153 0.000 0.857 99 D CB 0.975 41.846 40.800 0.120 0.000 1.117 99 D HN 0.319 nan 8.370 nan 0.000 0.468 100 I N 1.112 121.658 120.570 -0.041 0.000 2.569 100 I HA 0.243 4.414 4.170 0.001 0.000 0.296 100 I C 0.016 176.017 176.117 -0.194 0.000 1.028 100 I CA -0.592 60.592 61.300 -0.194 0.000 1.082 100 I CB 2.077 39.749 38.000 -0.547 0.000 1.264 100 I HN 0.065 nan 8.210 nan 0.000 0.429 101 S N 4.741 120.436 115.700 -0.008 0.000 2.561 101 S HA 0.474 4.945 4.470 0.001 0.000 0.303 101 S C -1.060 173.579 174.600 0.066 0.000 1.110 101 S CA -0.472 57.771 58.200 0.070 0.000 1.034 101 S CB 1.423 64.776 63.200 0.254 0.000 1.010 101 S HN 0.613 nan 8.310 nan 0.000 0.482 102 Q N 2.495 122.365 119.800 0.116 0.000 2.347 102 Q HA 0.717 5.057 4.340 0.001 0.000 0.271 102 Q C -0.650 175.398 176.000 0.081 0.000 1.064 102 Q CA -0.702 55.180 55.803 0.132 0.000 0.800 102 Q CB 1.789 30.669 28.738 0.238 0.000 1.304 102 Q HN 0.787 nan 8.270 nan 0.000 0.438 103 G N 0.752 109.580 108.800 0.046 0.000 2.694 103 G HA2 0.583 4.544 3.960 0.001 0.000 0.290 103 G HA3 0.583 4.544 3.960 0.001 0.000 0.290 103 G C -1.344 173.559 174.900 0.005 0.000 1.386 103 G CA -0.320 44.793 45.100 0.022 0.000 0.872 103 G HN 0.483 nan 8.290 nan 0.000 0.475 114 S N 2.044 117.756 115.700 0.021 0.000 2.558 114 S HA 0.627 5.097 4.470 0.001 0.000 0.288 114 S C -0.148 174.467 174.600 0.026 0.000 1.318 114 S CA 0.366 58.581 58.200 0.024 0.000 1.056 114 S CB 0.439 63.650 63.200 0.019 0.000 0.853 114 S HN 0.643 nan 8.310 nan 0.000 0.505 115 I N 2.274 122.865 120.570 0.035 0.000 2.730 115 I HA 0.504 4.674 4.170 0.001 0.000 0.298 115 I C -0.506 175.647 176.117 0.060 0.000 1.089 115 I CA -0.459 60.869 61.300 0.047 0.000 1.041 115 I CB 1.938 39.967 38.000 0.048 0.000 1.235 115 I HN 0.497 nan 8.210 nan 0.000 0.423 116 M N 4.763 124.417 119.600 0.091 0.000 2.134 116 M HA 0.489 4.969 4.480 0.001 0.000 0.310 116 M C -1.645 174.786 176.300 0.218 0.000 0.966 116 M CA -0.317 55.063 55.300 0.135 0.000 0.922 116 M CB 0.984 33.653 32.600 0.115 0.000 1.537 116 M HN 0.366 nan 8.290 nan 0.000 0.424 117 D N 5.026 125.524 120.400 0.164 0.000 2.210 117 D HA 0.540 5.180 4.640 0.001 0.000 0.249 117 D C -1.216 175.232 176.300 0.246 0.000 1.078 117 D CA 0.578 54.650 54.000 0.120 0.000 0.875 117 D CB 0.702 41.525 40.800 0.037 0.000 1.175 117 D HN 0.611 nan 8.370 nan 0.000 0.440 118 Y N -1.683 118.676 120.300 0.100 0.000 2.670 118 Y HA 0.552 5.101 4.550 -0.000 0.000 0.334 118 Y C -0.825 175.151 175.900 0.126 0.000 1.185 118 Y CA -1.302 56.842 58.100 0.074 0.000 1.053 118 Y CB 1.360 39.928 38.460 0.180 0.000 1.298 118 Y HN -0.044 nan 8.280 nan 0.000 0.459 119 K N 1.475 122.013 120.400 0.230 0.000 2.208 119 K HA 0.732 5.053 4.320 0.001 0.000 0.247 119 K C -1.621 175.203 176.600 0.373 0.000 0.953 119 K CA -0.832 55.623 56.287 0.279 0.000 0.837 119 K CB 1.898 34.578 32.500 0.299 0.000 1.131 119 K HN 0.689 nan 8.250 nan 0.000 0.431 120 L N 1.460 122.886 121.223 0.338 0.000 2.381 120 L HA 0.506 4.846 4.340 0.001 0.000 0.274 120 L C -0.041 176.615 176.870 -0.357 0.000 0.988 120 L CA -0.892 53.986 54.840 0.063 0.000 0.824 120 L CB 2.117 44.281 42.059 0.176 0.000 1.263 120 L HN 0.726 nan 8.230 nan 0.000 0.410 121 G N 2.032 110.192 108.800 -1.066 0.000 2.416 121 G HA2 0.699 4.659 3.960 0.001 0.000 0.329 121 G HA3 0.699 4.659 3.960 0.001 0.000 0.329 121 G C -1.390 172.699 174.900 -1.350 0.000 1.173 121 G CA -0.283 43.607 45.100 -2.017 0.000 0.929 121 G HN 0.293 nan 8.290 nan 0.000 0.475 122 F N 1.916 121.432 119.950 -0.723 0.000 2.427 122 F HA 0.500 5.027 4.527 0.000 0.000 0.348 122 F C 0.607 176.237 175.800 -0.283 0.000 1.125 122 F CA -0.729 57.057 58.000 -0.356 0.000 0.989 122 F CB 2.050 40.947 39.000 -0.171 0.000 1.165 122 F HN 0.454 nan 8.300 nan 0.000 0.442 130 T N 3.972 118.544 114.554 0.030 0.000 2.923 130 T HA 0.159 4.509 4.350 0.001 0.000 0.304 130 T C -0.164 174.556 174.700 0.034 0.000 1.044 130 T CA 0.905 63.033 62.100 0.046 0.000 1.141 130 T CB 0.207 69.123 68.868 0.080 0.000 1.023 130 T HN 0.716 nan 8.240 nan 0.000 0.533 131 E N 2.850 123.049 120.200 -0.003 0.000 2.288 131 E HA 0.519 4.869 4.350 0.001 0.000 0.268 131 E C -0.932 175.545 176.600 -0.205 0.000 0.885 131 E CA -0.715 55.637 56.400 -0.081 0.000 0.767 131 E CB 2.311 31.958 29.700 -0.088 0.000 1.220 131 E HN 0.451 nan 8.360 nan 0.000 0.427 132 V N 2.881 122.554 119.914 -0.402 0.000 2.628 132 V HA 0.515 4.635 4.120 0.001 0.000 0.306 132 V C 0.088 175.682 176.094 -0.833 0.000 1.045 132 V CA -0.719 61.148 62.300 -0.722 0.000 0.905 132 V CB 1.688 33.019 31.823 -0.820 0.000 0.997 132 V HN 0.527 nan 8.190 nan 0.000 0.436 133 I N 4.026 124.177 120.570 -0.699 0.000 2.389 133 I HA 0.386 4.556 4.170 0.001 0.000 0.288 133 I C -1.161 174.791 176.117 -0.275 0.000 0.999 133 I CA -0.650 60.387 61.300 -0.438 0.000 1.129 133 I CB 1.520 39.380 38.000 -0.233 0.000 1.288 133 I HN 0.687 nan 8.210 nan 0.000 0.444 134 Y N 7.086 127.230 120.300 -0.260 0.000 2.342 134 Y HA 0.764 5.314 4.550 0.001 0.000 0.334 134 Y C -0.586 175.395 175.900 0.136 0.000 1.067 134 Y CA -0.780 57.330 58.100 0.017 0.000 1.128 134 Y CB 1.484 40.006 38.460 0.104 0.000 1.200 134 Y HN 0.564 nan 8.280 nan 0.000 0.464 135 A N 8.627 131.080 122.820 -0.611 0.000 2.414 135 A HA 0.550 4.871 4.320 0.001 0.000 0.286 135 A C -3.106 174.154 177.584 -0.540 0.000 1.073 135 A CA -1.781 49.971 52.037 -0.475 0.000 0.727 135 A CB 1.060 20.012 19.000 -0.079 0.000 1.215 135 A HN 0.557 nan 8.150 nan 0.000 0.430 136 P HA 0.301 nan 4.420 nan 0.000 0.272 136 P C -0.516 176.764 177.300 -0.033 0.000 1.223 136 P CA -0.015 62.987 63.100 -0.164 0.000 0.784 136 P CB 1.318 32.973 31.700 -0.075 0.000 0.923 137 V N 4.312 124.248 119.914 0.037 0.000 2.376 137 V HA 0.205 4.326 4.120 0.001 0.000 0.287 137 V C 0.817 176.934 176.094 0.038 0.000 1.015 137 V CA -0.207 62.109 62.300 0.026 0.000 0.834 137 V CB 0.998 32.834 31.823 0.021 0.000 1.001 137 V HN 0.408 nan 8.190 nan 0.000 0.428 138 L N 5.659 126.903 121.223 0.035 0.000 3.141 138 L HA 0.310 4.651 4.340 0.001 0.000 0.267 138 L C 1.732 178.612 176.870 0.015 0.000 1.281 138 L CA -0.075 54.791 54.840 0.044 0.000 1.037 138 L CB 0.023 42.129 42.059 0.078 0.000 1.407 138 L HN 0.688 nan 8.230 nan 0.000 0.566 139 K N -1.166 119.235 120.400 0.002 0.000 2.352 139 K HA 0.051 4.371 4.320 0.001 0.000 0.194 139 K C 1.201 177.793 176.600 -0.012 0.000 1.038 139 K CA 0.357 56.638 56.287 -0.010 0.000 1.023 139 K CB 0.297 32.786 32.500 -0.018 0.000 0.840 139 K HN 0.251 nan 8.250 nan 0.000 0.519 140 Q N 0.623 120.417 119.800 -0.010 0.000 2.282 140 Q HA 0.186 4.526 4.340 0.001 0.000 0.206 140 Q C -0.321 175.678 176.000 -0.002 0.000 0.878 140 Q CA -0.300 55.496 55.803 -0.012 0.000 0.944 140 Q CB 0.799 29.523 28.738 -0.023 0.000 1.100 140 Q HN 0.081 nan 8.270 nan 0.000 0.509 141 R N 0.483 120.985 120.500 0.003 0.000 2.500 141 R HA 0.302 4.642 4.340 0.001 0.000 0.275 141 R C 0.277 176.572 176.300 -0.008 0.000 1.051 141 R CA -0.134 55.970 56.100 0.006 0.000 1.088 141 R CB 1.089 31.400 30.300 0.019 0.000 1.063 141 R HN 0.122 nan 8.270 nan 0.000 0.511 142 S N -0.435 115.261 115.700 -0.006 0.000 2.672 142 S HA 0.129 4.600 4.470 0.001 0.000 0.276 142 S C 1.031 175.606 174.600 -0.041 0.000 1.207 142 S CA -0.513 57.679 58.200 -0.014 0.000 1.002 142 S CB 1.366 64.569 63.200 0.004 0.000 0.998 142 S HN 0.485 nan 8.310 nan 0.000 0.542 143 T N 1.753 116.275 114.554 -0.054 0.000 2.720 143 T HA -0.149 4.201 4.350 0.001 0.000 0.268 143 T C 1.643 176.300 174.700 -0.072 0.000 1.037 143 T CA 2.142 64.165 62.100 -0.128 0.000 1.144 143 T CB -0.600 68.237 68.868 -0.051 0.000 0.864 143 T HN 0.903 nan 8.240 nan 0.000 0.444 144 E N 1.366 121.596 120.200 0.049 0.000 2.208 144 E HA -0.108 4.243 4.350 0.001 0.000 0.193 144 E C 1.947 178.601 176.600 0.090 0.000 0.988 144 E CA 0.890 57.362 56.400 0.119 0.000 0.828 144 E CB -0.263 29.492 29.700 0.093 0.000 0.763 144 E HN 0.612 nan 8.360 nan 0.000 0.478 145 E N 1.583 121.809 120.200 0.044 0.000 2.046 145 E HA -0.104 4.246 4.350 0.001 0.000 0.190 145 E C 2.326 178.958 176.600 0.054 0.000 0.982 145 E CA 0.736 57.166 56.400 0.049 0.000 0.800 145 E CB -0.274 29.448 29.700 0.036 0.000 0.756 145 E HN 0.238 nan 8.360 nan 0.000 0.449 146 L N 0.348 121.566 121.223 -0.007 0.000 2.012 146 L HA -0.224 4.117 4.340 0.001 0.000 0.210 146 L C 2.562 179.407 176.870 -0.042 0.000 1.073 146 L CA 1.311 56.125 54.840 -0.043 0.000 0.748 146 L CB -0.515 41.427 42.059 -0.195 0.000 0.891 146 L HN 0.123 nan 8.230 nan 0.000 0.431 147 Y N -0.964 119.337 120.300 0.001 0.000 2.333 147 Y HA -0.212 4.339 4.550 0.000 0.000 0.290 147 Y C 2.980 178.880 175.900 -0.000 0.000 1.144 147 Y CA 1.175 59.263 58.100 -0.021 0.000 1.228 147 Y CB -0.682 37.766 38.460 -0.020 0.000 0.985 147 Y HN 0.123 nan 8.280 nan 0.000 0.542 148 S N -0.487 115.315 115.700 0.170 0.000 2.371 148 S HA -0.093 4.377 4.470 0.001 0.000 0.224 148 S C 2.079 176.747 174.600 0.114 0.000 1.029 148 S CA 0.760 59.029 58.200 0.114 0.000 0.978 148 S CB -0.404 62.847 63.200 0.086 0.000 0.833 148 S HN 0.395 nan 8.310 nan 0.000 0.466 149 L N 1.195 122.505 121.223 0.146 0.000 2.083 149 L HA -0.131 4.210 4.340 0.001 0.000 0.209 149 L C 2.767 179.820 176.870 0.305 0.000 1.083 149 L CA 1.309 56.278 54.840 0.215 0.000 0.752 149 L CB -0.518 41.714 42.059 0.288 0.000 0.899 149 L HN 0.384 nan 8.230 nan 0.000 0.433 150 Q N -0.499 119.424 119.800 0.206 0.000 2.226 150 Q HA -0.182 4.158 4.340 0.001 0.000 0.204 150 Q C 2.372 178.414 176.000 0.070 0.000 0.975 150 Q CA 1.778 57.601 55.803 0.033 0.000 0.866 150 Q CB -0.107 28.559 28.738 -0.120 0.000 0.915 150 Q HN 0.629 nan 8.270 nan 0.000 0.440 151 S N -0.234 115.513 115.700 0.078 0.000 2.470 151 S HA -0.002 4.468 4.470 0.001 0.000 0.225 151 S C 1.542 176.168 174.600 0.043 0.000 1.006 151 S CA 0.345 58.574 58.200 0.047 0.000 0.934 151 S CB 0.194 63.417 63.200 0.039 0.000 0.778 151 S HN 0.211 nan 8.310 nan 0.000 0.517 152 K N -0.039 120.397 120.400 0.059 0.000 2.157 152 K HA 0.298 4.618 4.320 0.001 0.000 0.207 152 K C -0.297 176.311 176.600 0.013 0.000 1.030 152 K CA -0.052 56.251 56.287 0.027 0.000 0.965 152 K CB -0.348 32.163 32.500 0.018 0.000 0.877 152 K HN 0.210 nan 8.250 nan 0.000 0.460 153 L N 3.857 125.108 121.223 0.047 0.000 2.453 153 L HA 0.099 4.440 4.340 0.001 0.000 0.272 153 L C -2.129 174.745 176.870 0.006 0.000 1.182 153 L CA -1.720 53.102 54.840 -0.030 0.000 0.858 153 L CB -0.275 41.725 42.059 -0.099 0.000 1.120 153 L HN 0.125 nan 8.230 nan 0.000 0.474 154 P HA -0.044 nan 4.420 nan 0.000 0.267 154 P C 0.443 177.639 177.300 -0.173 0.000 1.200 154 P CA -0.229 62.731 63.100 -0.233 0.000 0.772 154 P CB 0.755 32.129 31.700 -0.543 0.000 0.855 155 E N 2.767 122.984 120.200 0.028 0.000 2.160 155 E HA -0.219 4.131 4.350 0.001 0.000 0.195 155 E C 1.605 178.340 176.600 0.225 0.000 0.991 155 E CA 1.602 58.117 56.400 0.192 0.000 0.810 155 E CB -0.484 29.297 29.700 0.136 0.000 0.742 155 E HN 0.625 nan 8.360 nan 0.000 0.466 156 Y N -0.659 119.753 120.300 0.187 0.000 2.465 156 Y HA -0.042 4.509 4.550 0.000 0.000 0.289 156 Y C 2.047 178.063 175.900 0.193 0.000 1.150 156 Y CA 0.532 58.733 58.100 0.168 0.000 1.293 156 Y CB -0.663 37.868 38.460 0.118 0.000 0.977 156 Y HN -0.076 nan 8.280 nan 0.000 0.556 157 L N -0.839 120.302 121.223 -0.137 0.000 2.599 157 L HA 0.030 4.370 4.340 0.001 0.000 0.230 157 L C 0.642 177.428 176.870 -0.140 0.000 1.141 157 L CA 0.468 55.225 54.840 -0.139 0.000 0.877 157 L CB -0.286 41.463 42.059 -0.517 0.000 1.009 157 L HN 0.268 nan 8.230 nan 0.000 0.447 158 F N -1.153 118.878 119.950 0.135 0.000 2.664 158 F HA 0.188 4.715 4.527 0.000 0.000 0.303 158 F C 1.110 176.985 175.800 0.126 0.000 1.092 158 F CA -0.209 57.859 58.000 0.113 0.000 1.305 158 F CB 0.398 39.430 39.000 0.053 0.000 1.054 158 F HN -0.071 nan 8.300 nan 0.000 0.565 159 E N 0.045 120.431 120.200 0.310 0.000 2.222 159 E HA 0.297 4.648 4.350 0.001 0.000 0.267 159 E C -0.205 176.541 176.600 0.242 0.000 0.963 159 E CA -0.369 56.177 56.400 0.243 0.000 0.837 159 E CB 1.601 31.443 29.700 0.237 0.000 1.183 159 E HN -0.155 nan 8.360 nan 0.000 0.403 160 T N 1.926 116.572 114.554 0.153 0.000 2.884 160 T HA 0.374 4.725 4.350 0.001 0.000 0.298 160 T C 0.216 175.020 174.700 0.174 0.000 0.998 160 T CA -0.006 62.167 62.100 0.123 0.000 1.124 160 T CB 0.164 69.069 68.868 0.062 0.000 0.931 160 T HN 0.152 nan 8.240 nan 0.000 0.531 161 L N 1.704 123.051 121.223 0.207 0.000 2.309 161 L HA 0.654 4.995 4.340 0.001 0.000 0.261 161 L C -0.047 176.808 176.870 -0.025 0.000 1.021 161 L CA -0.850 54.087 54.840 0.162 0.000 0.823 161 L CB 2.405 44.637 42.059 0.288 0.000 1.366 161 L HN 0.517 nan 8.230 nan 0.000 0.423 162 S N 0.888 116.552 115.700 -0.059 0.000 2.538 162 S HA 0.866 5.336 4.470 0.001 0.000 0.288 162 S C -1.321 173.202 174.600 -0.128 0.000 1.108 162 S CA -0.458 57.612 58.200 -0.217 0.000 0.971 162 S CB 1.518 64.648 63.200 -0.117 0.000 1.041 162 S HN 0.417 nan 8.310 nan 0.000 0.483 163 F N 0.526 120.386 119.950 -0.149 0.000 2.693 163 F HA 0.722 5.250 4.527 0.001 0.000 0.309 163 F C -3.279 172.457 175.800 -0.105 0.000 1.129 163 F CA -2.576 55.338 58.000 -0.143 0.000 0.948 163 F CB 0.249 39.119 39.000 -0.216 0.000 1.315 163 F HN 0.242 nan 8.300 nan 0.000 0.447 164 P HA 0.124 nan 4.420 nan 0.000 0.275 164 P C 0.883 178.326 177.300 0.238 0.000 1.227 164 P CA -0.228 62.953 63.100 0.134 0.000 0.781 164 P CB 1.217 32.974 31.700 0.096 0.000 0.906 165 L N 3.414 124.740 121.223 0.172 0.000 2.103 165 L HA -0.277 4.063 4.340 0.001 0.000 0.215 165 L C 2.430 179.403 176.870 0.173 0.000 1.080 165 L CA 2.579 57.545 54.840 0.209 0.000 0.764 165 L CB -1.466 40.690 42.059 0.162 0.000 0.890 165 L HN 0.493 nan 8.230 nan 0.000 0.435 166 S N -1.600 114.172 115.700 0.120 0.000 2.440 166 S HA -0.156 4.315 4.470 0.001 0.000 0.240 166 S C 1.543 176.180 174.600 0.063 0.000 1.014 166 S CA 1.554 59.800 58.200 0.077 0.000 0.980 166 S CB -0.414 62.819 63.200 0.055 0.000 0.775 166 S HN 0.713 nan 8.310 nan 0.000 0.499 167 S N -0.155 115.589 115.700 0.073 0.000 2.730 167 S HA 0.336 4.806 4.470 0.001 0.000 0.244 167 S C 0.964 175.522 174.600 -0.070 0.000 1.022 167 S CA -0.196 57.993 58.200 -0.019 0.000 1.014 167 S CB 0.274 63.417 63.200 -0.094 0.000 0.963 167 S HN 0.327 nan 8.310 nan 0.000 0.540 168 L N 3.221 124.512 121.223 0.113 0.000 2.042 168 L HA -0.018 4.322 4.340 0.001 0.000 0.210 168 L C 2.052 179.040 176.870 0.198 0.000 1.076 168 L CA 1.907 56.888 54.840 0.235 0.000 0.749 168 L CB -1.034 41.244 42.059 0.365 0.000 0.893 168 L HN 0.537 nan 8.230 nan 0.000 0.432 169 N N -0.813 117.968 118.700 0.134 0.000 2.135 169 N HA -0.198 4.542 4.740 0.001 0.000 0.186 169 N C 1.651 177.243 175.510 0.137 0.000 1.027 169 N CA 1.253 54.383 53.050 0.133 0.000 0.849 169 N CB -0.015 38.514 38.487 0.071 0.000 1.002 169 N HN 0.602 nan 8.380 nan 0.000 0.425 170 Q N -0.653 119.187 119.800 0.067 0.000 2.308 170 Q HA -0.188 4.152 4.340 0.001 0.000 0.209 170 Q C 1.579 177.598 176.000 0.031 0.000 0.985 170 Q CA 1.207 57.030 55.803 0.034 0.000 0.881 170 Q CB -0.272 28.459 28.738 -0.012 0.000 0.917 170 Q HN 0.433 nan 8.270 nan 0.000 0.443 171 F N 0.109 119.966 119.950 -0.155 0.000 2.219 171 F HA -0.116 4.412 4.527 0.002 0.000 0.294 171 F C 2.145 177.871 175.800 -0.122 0.000 1.086 171 F CA 0.611 58.463 58.000 -0.247 0.000 1.330 171 F CB -0.390 38.297 39.000 -0.522 0.000 1.047 171 F HN 0.026 nan 8.300 nan 0.000 0.495 172 Y N 1.371 121.596 120.300 -0.125 0.000 2.207 172 Y HA -0.278 4.272 4.550 -0.001 0.000 0.287 172 Y C 2.047 177.844 175.900 -0.171 0.000 1.156 172 Y CA 2.192 60.205 58.100 -0.144 0.000 1.182 172 Y CB -0.753 37.724 38.460 0.029 0.000 0.979 172 Y HN 0.035 nan 8.280 nan 0.000 0.521 173 N N 0.690 119.368 118.700 -0.037 0.000 2.188 173 N HA -0.143 4.598 4.740 0.001 0.000 0.184 173 N C 1.637 177.011 175.510 -0.227 0.000 1.018 173 N CA 1.568 54.549 53.050 -0.116 0.000 0.858 173 N CB -0.340 38.168 38.487 0.034 0.000 0.989 173 N HN 0.408 nan 8.380 nan 0.000 0.426 174 K N 0.792 121.047 120.400 -0.242 0.000 2.009 174 K HA -0.024 4.296 4.320 0.001 0.000 0.210 174 K C 2.053 178.437 176.600 -0.360 0.000 1.049 174 K CA 0.997 57.134 56.287 -0.251 0.000 0.929 174 K CB -0.182 32.186 32.500 -0.221 0.000 0.714 174 K HN 0.142 nan 8.250 nan 0.000 0.440 175 I N 0.581 120.816 120.570 -0.557 0.000 2.226 175 I HA -0.302 3.868 4.170 0.001 0.000 0.245 175 I C 2.447 178.322 176.117 -0.403 0.000 1.100 175 I CA 1.210 62.186 61.300 -0.539 0.000 1.374 175 I CB -0.437 37.166 38.000 -0.662 0.000 1.057 175 I HN 0.211 nan 8.210 nan 0.000 0.413 176 A N 1.203 123.737 122.820 -0.477 0.000 1.877 176 A HA -0.201 4.120 4.320 0.001 0.000 0.216 176 A C 2.322 179.776 177.584 -0.217 0.000 1.186 176 A CA 1.543 53.352 52.037 -0.379 0.000 0.620 176 A CB -0.416 18.287 19.000 -0.495 0.000 0.822 176 A HN 0.351 nan 8.150 nan 0.000 0.443 177 K N 0.162 120.448 120.400 -0.190 0.000 2.097 177 K HA -0.067 4.253 4.320 0.001 0.000 0.205 177 K C 2.287 178.822 176.600 -0.107 0.000 1.050 177 K CA 1.517 57.734 56.287 -0.117 0.000 0.938 177 K CB -0.315 32.130 32.500 -0.092 0.000 0.718 177 K HN 0.435 nan 8.250 nan 0.000 0.442 178 S N 2.082 117.698 115.700 -0.140 0.000 2.348 178 S HA -0.080 4.390 4.470 0.001 0.000 0.221 178 S C 2.092 176.633 174.600 -0.097 0.000 1.033 178 S CA 0.979 59.106 58.200 -0.121 0.000 1.010 178 S CB -0.401 62.696 63.200 -0.172 0.000 0.891 178 S HN 0.173 nan 8.310 nan 0.000 0.442 179 L N 0.844 121.996 121.223 -0.119 0.000 2.081 179 L HA -0.132 4.209 4.340 0.001 0.000 0.212 179 L C 0.588 177.425 176.870 -0.054 0.000 1.080 179 L CA 1.037 55.829 54.840 -0.080 0.000 0.754 179 L CB -0.611 41.394 42.059 -0.090 0.000 0.893 179 L HN 0.460 nan 8.230 nan 0.000 0.433 180 N N 0.000 118.661 118.700 -0.064 0.000 1.763 180 N HA 0.000 4.740 4.740 0.001 0.000 0.220 180 N CA 0.000 53.024 53.050 -0.043 0.000 0.885 180 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 180 N HN 0.000 nan 8.380 nan 0.000 0.667