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 2w8b_1_H DATA FIRST_RESID 67 DATA SEQUENCE QNNIVYFDLD KYDIRSDFAQ MLDAHANFLR SNPSYKVTVE GHADERGTPE DATA SEQUENCE YNISLGERRA NAVKMYLQGK GVSADQISIV SYGKEKPAVL GHDEAAYSKN DATA SEQUENCE RRAVLVYL 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 67 Q HA 0.000 nan 4.340 nan 0.000 0.214 67 Q C 0.000 176.092 176.000 0.154 0.000 1.003 67 Q CA 0.000 55.891 55.803 0.147 0.000 1.022 67 Q CB 0.000 28.792 28.738 0.089 0.000 1.108 68 N N 1.623 120.404 118.700 0.136 0.000 2.336 68 N HA -0.025 4.721 4.740 0.010 0.000 0.189 68 N C 0.422 176.101 175.510 0.282 0.000 1.113 68 N CA 0.865 54.015 53.050 0.168 0.000 0.858 68 N CB -0.025 38.526 38.487 0.108 0.000 0.970 68 N HN 0.256 nan 8.380 nan 0.000 0.471 69 N N 0.427 119.252 118.700 0.207 0.000 2.466 69 N HA 0.170 4.915 4.740 0.010 0.000 0.272 69 N C -1.089 174.413 175.510 -0.013 0.000 1.455 69 N CA -0.322 52.815 53.050 0.145 0.000 0.875 69 N CB 0.141 38.738 38.487 0.183 0.000 1.372 69 N HN 0.169 nan 8.380 nan 0.000 0.492 70 I N 0.517 121.081 120.570 -0.009 0.000 2.571 70 I HA 0.355 4.531 4.170 0.010 0.000 0.289 70 I C -0.861 175.063 176.117 -0.322 0.000 1.115 70 I CA -1.124 60.063 61.300 -0.188 0.000 1.045 70 I CB 2.574 40.428 38.000 -0.242 0.000 1.238 70 I HN -0.277 nan 8.210 nan 0.000 0.424 71 V N 6.267 125.837 119.914 -0.573 0.000 2.427 71 V HA 0.394 4.520 4.120 0.010 0.000 0.286 71 V C -0.716 174.626 176.094 -1.253 0.000 1.034 71 V CA -0.493 61.103 62.300 -1.172 0.000 0.893 71 V CB 1.387 32.651 31.823 -0.931 0.000 0.982 71 V HN 0.418 nan 8.190 nan 0.000 0.452 72 Y N 3.691 123.186 120.300 -1.341 0.000 2.496 72 Y HA 0.752 5.307 4.550 0.009 0.000 0.331 72 Y C -0.320 175.069 175.900 -0.852 0.000 1.140 72 Y CA -0.544 57.184 58.100 -0.621 0.000 1.166 72 Y CB 1.768 40.136 38.460 -0.154 0.000 1.249 72 Y HN 0.498 nan 8.280 nan 0.000 0.479 73 F N 0.083 120.078 119.950 0.076 0.000 2.599 73 F HA 0.353 4.887 4.527 0.011 0.000 0.311 73 F C -0.503 175.334 175.800 0.063 0.000 1.076 73 F CA -1.274 56.748 58.000 0.036 0.000 0.937 73 F CB 1.399 40.398 39.000 -0.001 0.000 1.282 73 F HN 0.368 nan 8.300 nan 0.000 0.460 74 D N 1.115 121.639 120.400 0.207 0.000 2.411 74 D HA 0.217 4.863 4.640 0.010 0.000 0.251 74 D C -0.183 176.169 176.300 0.086 0.000 1.201 74 D CA -0.484 53.590 54.000 0.124 0.000 0.996 74 D CB 0.819 41.662 40.800 0.071 0.000 1.101 74 D HN 0.572 nan 8.370 nan 0.000 0.504 75 L N 0.982 122.246 121.223 0.068 0.000 2.578 75 L HA -0.045 4.301 4.340 0.010 0.000 0.279 75 L C -0.292 176.569 176.870 -0.016 0.000 1.227 75 L CA -0.009 54.860 54.840 0.048 0.000 0.900 75 L CB 0.081 42.175 42.059 0.058 0.000 1.144 75 L HN 0.353 nan 8.230 nan 0.000 0.496 76 D N 2.183 122.579 120.400 -0.007 0.000 2.782 76 D HA -0.226 4.419 4.640 0.010 0.000 0.231 76 D C -0.400 175.511 176.300 -0.648 0.000 1.163 76 D CA 1.208 55.155 54.000 -0.089 0.000 0.680 76 D CB -0.806 40.015 40.800 0.035 0.000 1.062 76 D HN 0.639 nan 8.370 nan 0.000 0.425 77 K N -0.768 119.247 120.400 -0.641 0.000 2.203 77 K HA 0.505 4.831 4.320 0.010 0.000 0.251 77 K C 0.141 176.271 176.600 -0.784 0.000 0.944 77 K CA -0.684 55.129 56.287 -0.789 0.000 0.829 77 K CB 1.247 33.626 32.500 -0.202 0.000 1.125 77 K HN -0.096 nan 8.250 nan 0.000 0.430 78 Y N -1.063 119.260 120.300 0.039 0.000 2.666 78 Y HA 0.125 4.680 4.550 0.009 0.000 0.260 78 Y C -0.551 175.416 175.900 0.112 0.000 1.089 78 Y CA -1.408 56.595 58.100 -0.161 0.000 1.246 78 Y CB -0.112 38.235 38.460 -0.189 0.000 1.353 78 Y HN 0.531 nan 8.280 nan 0.000 0.558 79 D N 1.008 121.586 120.400 0.297 0.000 2.304 79 D HA 0.193 4.838 4.640 0.010 0.000 0.247 79 D C 0.052 176.553 176.300 0.334 0.000 1.089 79 D CA -0.335 53.833 54.000 0.279 0.000 0.910 79 D CB 1.382 42.286 40.800 0.173 0.000 1.199 79 D HN -0.129 nan 8.370 nan 0.000 0.426 80 I N 1.570 122.283 120.570 0.239 0.000 2.379 80 I HA 0.097 4.273 4.170 0.010 0.000 0.290 80 I C 1.240 177.424 176.117 0.112 0.000 1.063 80 I CA -0.269 61.090 61.300 0.098 0.000 1.351 80 I CB -0.619 37.390 38.000 0.015 0.000 1.410 80 I HN 0.464 nan 8.210 nan 0.000 0.505 81 R N 4.039 124.615 120.500 0.126 0.000 2.543 81 R HA 0.351 4.697 4.340 0.010 0.000 0.268 81 R C 1.089 177.470 176.300 0.135 0.000 1.067 81 R CA -0.154 56.035 56.100 0.147 0.000 1.142 81 R CB 0.537 30.917 30.300 0.134 0.000 1.110 81 R HN 0.600 nan 8.270 nan 0.000 0.549 82 S N 0.494 116.239 115.700 0.074 0.000 2.387 82 S HA -0.206 4.270 4.470 0.010 0.000 0.230 82 S C 0.974 175.557 174.600 -0.027 0.000 1.035 82 S CA 1.558 59.785 58.200 0.045 0.000 1.014 82 S CB -0.435 62.785 63.200 0.035 0.000 0.836 82 S HN 0.725 nan 8.310 nan 0.000 0.466 83 D N 0.953 121.271 120.400 -0.135 0.000 2.265 83 D HA -0.021 4.625 4.640 0.010 0.000 0.208 83 D C 1.085 177.101 176.300 -0.473 0.000 0.977 83 D CA 0.896 54.691 54.000 -0.341 0.000 0.871 83 D CB -0.396 40.099 40.800 -0.508 0.000 0.925 83 D HN 0.599 nan 8.370 nan 0.000 0.485 84 F N 0.407 120.313 119.950 -0.074 0.000 2.746 84 F HA 0.281 4.815 4.527 0.011 0.000 0.297 84 F C 2.275 177.994 175.800 -0.135 0.000 1.113 84 F CA -0.119 57.817 58.000 -0.107 0.000 1.367 84 F CB -0.146 38.750 39.000 -0.174 0.000 1.111 84 F HN -0.133 nan 8.300 nan 0.000 0.590 85 A N 0.572 123.398 122.820 0.011 0.000 1.873 85 A HA -0.343 3.982 4.320 0.010 0.000 0.218 85 A C 2.179 179.831 177.584 0.114 0.000 1.193 85 A CA 2.383 54.447 52.037 0.046 0.000 0.629 85 A CB -0.923 18.179 19.000 0.171 0.000 0.826 85 A HN 0.378 nan 8.150 nan 0.000 0.447 86 Q N -0.397 119.451 119.800 0.079 0.000 2.030 86 Q HA -0.216 4.130 4.340 0.010 0.000 0.204 86 Q C 2.088 178.149 176.000 0.103 0.000 0.986 86 Q CA 2.558 58.409 55.803 0.081 0.000 0.843 86 Q CB -0.522 28.235 28.738 0.032 0.000 0.904 86 Q HN 0.627 nan 8.270 nan 0.000 0.420 87 M N -0.599 119.061 119.600 0.100 0.000 2.082 87 M HA -0.191 4.295 4.480 0.010 0.000 0.258 87 M C 1.972 178.433 176.300 0.268 0.000 1.069 87 M CA 1.742 57.141 55.300 0.165 0.000 1.102 87 M CB -0.208 32.510 32.600 0.196 0.000 1.336 87 M HN 0.426 nan 8.290 nan 0.000 0.404 88 L N -0.081 121.258 121.223 0.194 0.000 2.083 88 L HA -0.255 4.090 4.340 0.010 0.000 0.209 88 L C 1.950 179.023 176.870 0.339 0.000 1.083 88 L CA 1.138 56.110 54.840 0.219 0.000 0.752 88 L CB -0.910 41.075 42.059 -0.123 0.000 0.899 88 L HN 0.272 nan 8.230 nan 0.000 0.433 89 D N 0.299 120.880 120.400 0.303 0.000 2.123 89 D HA -0.184 4.462 4.640 0.010 0.000 0.196 89 D C 2.252 178.669 176.300 0.195 0.000 0.992 89 D CA 1.505 55.664 54.000 0.265 0.000 0.833 89 D CB -0.101 40.823 40.800 0.207 0.000 0.954 89 D HN 0.325 nan 8.370 nan 0.000 0.455 90 A N 0.851 123.755 122.820 0.141 0.000 1.908 90 A HA -0.235 4.091 4.320 0.010 0.000 0.218 90 A C 1.953 179.578 177.584 0.068 0.000 1.181 90 A CA 1.457 53.523 52.037 0.047 0.000 0.627 90 A CB -0.823 18.141 19.000 -0.061 0.000 0.818 90 A HN 0.356 nan 8.150 nan 0.000 0.445 91 H N -0.495 118.698 119.070 0.204 0.000 2.321 91 H HA -0.096 4.466 4.556 0.010 0.000 0.300 91 H C 2.618 178.131 175.328 0.308 0.000 1.087 91 H CA 1.576 57.801 56.048 0.295 0.000 1.319 91 H CB -0.477 29.457 29.762 0.286 0.000 1.379 91 H HN 0.545 nan 8.280 nan 0.000 0.501 92 A N 1.332 124.362 122.820 0.349 0.000 1.908 92 A HA -0.226 4.100 4.320 0.010 0.000 0.218 92 A C 2.281 179.970 177.584 0.176 0.000 1.181 92 A CA 1.852 54.037 52.037 0.247 0.000 0.627 92 A CB -0.816 18.312 19.000 0.213 0.000 0.818 92 A HN 0.521 nan 8.150 nan 0.000 0.445 93 N N -1.298 117.501 118.700 0.165 0.000 2.025 93 N HA -0.198 4.547 4.740 0.010 0.000 0.194 93 N C 1.555 177.130 175.510 0.108 0.000 1.044 93 N CA 1.695 54.812 53.050 0.110 0.000 0.851 93 N CB -0.365 38.181 38.487 0.099 0.000 1.036 93 N HN 0.480 nan 8.380 nan 0.000 0.422 94 F N 1.679 121.632 119.950 0.004 0.000 2.087 94 F HA -0.184 4.349 4.527 0.009 0.000 0.299 94 F C 1.829 177.623 175.800 -0.011 0.000 1.100 94 F CA 1.416 59.392 58.000 -0.041 0.000 1.226 94 F CB -0.426 38.527 39.000 -0.079 0.000 0.983 94 F HN 0.000 nan 8.300 nan 0.000 0.479 95 L N -0.340 120.844 121.223 -0.064 0.000 2.072 95 L HA -0.137 4.209 4.340 0.010 0.000 0.205 95 L C 2.698 179.489 176.870 -0.131 0.000 1.079 95 L CA 1.138 55.908 54.840 -0.117 0.000 0.752 95 L CB -0.621 41.541 42.059 0.170 0.000 0.906 95 L HN -0.014 nan 8.230 nan 0.000 0.436 96 R N -0.576 119.892 120.500 -0.053 0.000 2.117 96 R HA -0.156 4.190 4.340 0.010 0.000 0.243 96 R C 2.413 178.651 176.300 -0.104 0.000 1.143 96 R CA 1.749 57.821 56.100 -0.047 0.000 0.968 96 R CB -0.316 29.978 30.300 -0.010 0.000 0.863 96 R HN 0.300 nan 8.270 nan 0.000 0.444 97 S N 0.588 116.187 115.700 -0.170 0.000 2.406 97 S HA -0.040 4.435 4.470 0.010 0.000 0.228 97 S C 0.357 174.799 174.600 -0.264 0.000 1.020 97 S CA 0.957 59.043 58.200 -0.191 0.000 0.965 97 S CB 0.028 63.121 63.200 -0.178 0.000 0.798 97 S HN 0.388 nan 8.310 nan 0.000 0.488 98 N N 1.193 119.638 118.700 -0.426 0.000 2.914 98 N HA 0.236 4.982 4.740 0.010 0.000 0.304 98 N C -2.338 173.060 175.510 -0.187 0.000 1.727 98 N CA -1.356 51.445 53.050 -0.415 0.000 0.986 98 N CB 0.947 38.903 38.487 -0.884 0.000 1.297 98 N HN 0.176 nan 8.380 nan 0.000 0.490 99 P HA -0.214 nan 4.420 nan 0.000 0.227 99 P C 1.226 178.555 177.300 0.049 0.000 1.145 99 P CA 0.981 64.074 63.100 -0.012 0.000 0.769 99 P CB 0.435 32.126 31.700 -0.016 0.000 0.769 100 S N -1.945 113.807 115.700 0.085 0.000 2.423 100 S HA -0.115 4.361 4.470 0.010 0.000 0.231 100 S C 0.703 175.447 174.600 0.241 0.000 1.014 100 S CA 0.378 58.675 58.200 0.162 0.000 0.965 100 S CB -0.684 62.639 63.200 0.206 0.000 0.785 100 S HN -0.011 nan 8.310 nan 0.000 0.495 101 Y N 2.043 122.341 120.300 -0.002 0.000 2.299 101 Y HA 0.546 5.102 4.550 0.010 0.000 0.326 101 Y C 0.438 176.415 175.900 0.128 0.000 1.164 101 Y CA -0.829 57.319 58.100 0.080 0.000 1.234 101 Y CB 0.855 39.350 38.460 0.058 0.000 1.219 101 Y HN -0.033 nan 8.280 nan 0.000 0.497 102 K N 2.670 123.176 120.400 0.176 0.000 2.376 102 K HA 0.478 4.804 4.320 0.010 0.000 0.257 102 K C -1.330 175.340 176.600 0.117 0.000 0.939 102 K CA -0.814 55.547 56.287 0.122 0.000 0.809 102 K CB 2.735 35.253 32.500 0.030 0.000 1.121 102 K HN 0.447 nan 8.250 nan 0.000 0.425 103 V N 2.393 122.331 119.914 0.040 0.000 2.532 103 V HA 0.424 4.550 4.120 0.010 0.000 0.295 103 V C -0.702 175.297 176.094 -0.159 0.000 1.041 103 V CA -0.140 62.038 62.300 -0.203 0.000 0.926 103 V CB 1.939 33.614 31.823 -0.247 0.000 0.992 103 V HN 0.749 nan 8.190 nan 0.000 0.457 104 T N 5.604 120.035 114.554 -0.205 0.000 2.786 104 T HA 0.452 4.807 4.350 0.010 0.000 0.283 104 T C -0.589 174.036 174.700 -0.126 0.000 0.992 104 T CA -0.247 61.781 62.100 -0.120 0.000 0.954 104 T CB 1.323 70.146 68.868 -0.075 0.000 0.934 104 T HN 0.457 nan 8.240 nan 0.000 0.440 105 V N 4.563 124.416 119.914 -0.100 0.000 2.334 105 V HA 0.257 4.382 4.120 0.010 0.000 0.267 105 V C 0.362 176.414 176.094 -0.070 0.000 1.040 105 V CA -0.627 61.620 62.300 -0.089 0.000 0.866 105 V CB 0.575 32.350 31.823 -0.079 0.000 1.019 105 V HN 0.831 nan 8.190 nan 0.000 0.468 106 E N 3.572 123.757 120.200 -0.026 0.000 2.130 106 E HA 0.532 4.887 4.350 0.010 0.000 0.284 106 E C 0.417 176.964 176.600 -0.088 0.000 1.018 106 E CA -0.197 56.201 56.400 -0.003 0.000 0.817 106 E CB 1.675 31.474 29.700 0.164 0.000 1.078 106 E HN 0.801 nan 8.360 nan 0.000 0.396 107 G N 2.850 111.514 108.800 -0.226 0.000 2.417 107 G HA2 0.441 4.406 3.960 0.010 0.000 0.334 107 G HA3 0.441 4.406 3.960 0.010 0.000 0.334 107 G C -0.726 173.956 174.900 -0.363 0.000 1.150 107 G CA -0.283 44.693 45.100 -0.206 0.000 0.923 107 G HN 0.515 nan 8.290 nan 0.000 0.485 108 H N -0.808 118.251 119.070 -0.018 0.000 2.977 108 H HA 0.716 5.277 4.556 0.008 0.000 0.350 108 H C -0.434 174.886 175.328 -0.013 0.000 1.238 108 H CA -0.410 55.644 56.048 0.010 0.000 1.124 108 H CB 2.298 32.076 29.762 0.027 0.000 1.866 108 H HN 0.821 nan 8.280 nan 0.000 0.550 109 A N 0.864 123.768 122.820 0.141 0.000 2.527 109 A HA 0.438 4.764 4.320 0.010 0.000 0.293 109 A C -0.869 176.755 177.584 0.067 0.000 1.117 109 A CA -0.760 51.322 52.037 0.074 0.000 0.723 109 A CB 1.615 20.627 19.000 0.020 0.000 1.313 109 A HN 0.770 nan 8.150 nan 0.000 0.411 110 D N -0.816 119.592 120.400 0.015 0.000 2.451 110 D HA 0.247 4.893 4.640 0.010 0.000 0.259 110 D C 0.857 177.077 176.300 -0.132 0.000 1.201 110 D CA 0.218 54.179 54.000 -0.066 0.000 1.028 110 D CB 0.348 41.036 40.800 -0.186 0.000 1.095 110 D HN 0.680 nan 8.370 nan 0.000 0.539 111 E N -0.768 119.306 120.200 -0.210 0.000 2.358 111 E HA -0.099 4.257 4.350 0.010 0.000 0.195 111 E C 0.105 176.638 176.600 -0.111 0.000 1.010 111 E CA 0.017 56.368 56.400 -0.083 0.000 0.856 111 E CB -0.049 29.686 29.700 0.059 0.000 0.795 111 E HN 0.270 nan 8.360 nan 0.000 0.504 112 R N 1.133 121.484 120.500 -0.248 0.000 2.449 112 R HA 0.391 4.736 4.340 0.010 0.000 0.296 112 R C 0.346 176.621 176.300 -0.042 0.000 1.047 112 R CA 0.689 56.709 56.100 -0.135 0.000 1.018 112 R CB 1.062 31.257 30.300 -0.175 0.000 0.962 112 R HN 0.372 nan 8.270 nan 0.000 0.428 113 G N 1.079 109.878 108.800 -0.001 0.000 2.306 113 G HA2 -0.116 3.850 3.960 0.010 0.000 0.262 113 G HA3 -0.116 3.850 3.960 0.010 0.000 0.262 113 G C -0.867 174.064 174.900 0.051 0.000 1.263 113 G CA -0.435 44.691 45.100 0.044 0.000 1.088 113 G HN 0.691 nan 8.290 nan 0.000 0.489 114 T N -2.038 112.571 114.554 0.092 0.000 2.906 114 T HA 0.749 5.105 4.350 0.010 0.000 0.295 114 T C -2.153 172.595 174.700 0.079 0.000 1.075 114 T CA -0.983 61.161 62.100 0.073 0.000 1.005 114 T CB 2.761 71.668 68.868 0.065 0.000 1.136 114 T HN 0.276 nan 8.240 nan 0.000 0.498 115 P HA 0.017 nan 4.420 nan 0.000 0.216 115 P C 1.486 178.795 177.300 0.015 0.000 1.153 115 P CA 0.781 63.902 63.100 0.034 0.000 0.844 115 P CB 0.217 31.935 31.700 0.030 0.000 0.787 116 E N -1.746 118.469 120.200 0.024 0.000 2.112 116 E HA -0.150 4.206 4.350 0.010 0.000 0.190 116 E C 1.954 178.538 176.600 -0.026 0.000 0.979 116 E CA 0.871 57.267 56.400 -0.006 0.000 0.814 116 E CB -0.754 28.952 29.700 0.010 0.000 0.762 116 E HN 0.335 nan 8.360 nan 0.000 0.460 117 Y N 2.231 122.511 120.300 -0.034 0.000 2.200 117 Y HA -0.085 4.466 4.550 0.001 0.000 0.290 117 Y C 1.662 177.532 175.900 -0.050 0.000 1.137 117 Y CA 1.592 59.667 58.100 -0.041 0.000 1.163 117 Y CB -0.305 38.136 38.460 -0.032 0.000 0.988 117 Y HN 0.021 nan 8.280 nan 0.000 0.518 118 N N 0.212 118.842 118.700 -0.116 0.000 2.550 118 N HA -0.120 4.626 4.740 0.010 0.000 0.186 118 N C 1.503 176.878 175.510 -0.225 0.000 1.110 118 N CA 0.418 53.373 53.050 -0.159 0.000 0.912 118 N CB 0.006 38.489 38.487 -0.006 0.000 0.968 118 N HN 0.325 nan 8.380 nan 0.000 0.448 119 I N 1.302 121.733 120.570 -0.232 0.000 2.194 119 I HA -0.289 3.887 4.170 0.010 0.000 0.246 119 I C 2.693 178.624 176.117 -0.310 0.000 1.093 119 I CA 1.447 62.608 61.300 -0.232 0.000 1.355 119 I CB -1.340 36.539 38.000 -0.202 0.000 1.046 119 I HN 0.212 nan 8.210 nan 0.000 0.413 120 S N 0.777 116.207 115.700 -0.450 0.000 2.419 120 S HA -0.108 4.368 4.470 0.010 0.000 0.233 120 S C 2.019 176.350 174.600 -0.449 0.000 1.016 120 S CA 0.806 58.724 58.200 -0.471 0.000 0.974 120 S CB -0.693 62.128 63.200 -0.631 0.000 0.786 120 S HN 0.454 nan 8.310 nan 0.000 0.492 121 L N 1.247 122.233 121.223 -0.396 0.000 2.068 121 L HA 0.149 4.495 4.340 0.010 0.000 0.204 121 L C 3.083 179.790 176.870 -0.271 0.000 1.076 121 L CA 0.983 55.641 54.840 -0.303 0.000 0.753 121 L CB -1.345 40.663 42.059 -0.084 0.000 0.910 121 L HN 0.490 nan 8.230 nan 0.000 0.439 122 G N -0.044 108.627 108.800 -0.215 0.000 2.476 122 G HA2 -0.275 3.691 3.960 0.010 0.000 0.218 122 G HA3 -0.275 3.691 3.960 0.010 0.000 0.218 122 G C 1.431 176.178 174.900 -0.254 0.000 1.164 122 G CA 0.837 45.813 45.100 -0.206 0.000 0.768 122 G HN 0.414 nan 8.290 nan 0.000 0.560 123 E N 0.058 120.094 120.200 -0.273 0.000 2.072 123 E HA -0.074 4.282 4.350 0.010 0.000 0.191 123 E C 2.776 179.217 176.600 -0.266 0.000 0.985 123 E CA 0.428 56.677 56.400 -0.252 0.000 0.801 123 E CB -0.117 29.438 29.700 -0.241 0.000 0.750 123 E HN 0.355 nan 8.360 nan 0.000 0.452 124 R N 0.672 120.954 120.500 -0.363 0.000 2.091 124 R HA -0.114 4.232 4.340 0.010 0.000 0.238 124 R C 2.432 178.563 176.300 -0.281 0.000 1.136 124 R CA 1.289 57.157 56.100 -0.388 0.000 0.959 124 R CB -0.141 29.693 30.300 -0.776 0.000 0.856 124 R HN 0.081 nan 8.270 nan 0.000 0.437 125 R N 0.133 120.408 120.500 -0.375 0.000 2.062 125 R HA -0.063 4.283 4.340 0.010 0.000 0.231 125 R C 2.414 178.595 176.300 -0.199 0.000 1.136 125 R CA 1.415 57.202 56.100 -0.522 0.000 0.948 125 R CB -0.468 29.296 30.300 -0.894 0.000 0.845 125 R HN 0.195 nan 8.270 nan 0.000 0.430 126 A N 1.578 124.299 122.820 -0.166 0.000 1.883 126 A HA -0.254 4.071 4.320 0.010 0.000 0.217 126 A C 2.006 179.552 177.584 -0.063 0.000 1.186 126 A CA 1.746 53.726 52.037 -0.095 0.000 0.624 126 A CB -0.938 17.988 19.000 -0.123 0.000 0.822 126 A HN 0.439 nan 8.150 nan 0.000 0.444 127 N N 0.182 118.829 118.700 -0.087 0.000 2.104 127 N HA -0.188 4.558 4.740 0.010 0.000 0.190 127 N C 1.927 177.439 175.510 0.004 0.000 1.024 127 N CA 1.545 54.564 53.050 -0.052 0.000 0.853 127 N CB -0.217 38.223 38.487 -0.078 0.000 1.008 127 N HN 0.409 nan 8.380 nan 0.000 0.424 128 A N 0.677 123.509 122.820 0.019 0.000 1.972 128 A HA -0.053 4.273 4.320 0.010 0.000 0.219 128 A C 2.443 180.110 177.584 0.138 0.000 1.169 128 A CA 1.068 53.163 52.037 0.097 0.000 0.635 128 A CB -0.617 18.468 19.000 0.142 0.000 0.810 128 A HN 0.213 nan 8.150 nan 0.000 0.446 129 V N 0.200 120.177 119.914 0.105 0.000 2.343 129 V HA -0.265 3.860 4.120 0.010 0.000 0.247 129 V C 2.525 178.690 176.094 0.118 0.000 1.051 129 V CA 2.371 64.727 62.300 0.093 0.000 1.036 129 V CB -0.614 31.225 31.823 0.028 0.000 0.654 129 V HN 0.722 nan 8.190 nan 0.000 0.451 130 K N -0.503 119.939 120.400 0.070 0.000 2.026 130 K HA -0.202 4.124 4.320 0.010 0.000 0.208 130 K C 2.243 178.897 176.600 0.089 0.000 1.048 130 K CA 1.623 57.947 56.287 0.062 0.000 0.929 130 K CB -0.138 32.373 32.500 0.019 0.000 0.713 130 K HN 0.205 nan 8.250 nan 0.000 0.439 131 M N -0.108 119.547 119.600 0.092 0.000 2.086 131 M HA -0.172 4.314 4.480 0.010 0.000 0.261 131 M C 2.148 178.522 176.300 0.123 0.000 1.067 131 M CA 1.523 56.876 55.300 0.088 0.000 1.116 131 M CB -1.274 31.371 32.600 0.076 0.000 1.348 131 M HN 0.242 nan 8.290 nan 0.000 0.407 132 Y N 1.237 121.569 120.300 0.053 0.000 2.097 132 Y HA -0.237 4.319 4.550 0.010 0.000 0.282 132 Y C 2.228 178.167 175.900 0.064 0.000 1.152 132 Y CA 1.768 59.907 58.100 0.064 0.000 1.136 132 Y CB -0.287 38.221 38.460 0.079 0.000 0.975 132 Y HN 0.092 nan 8.280 nan 0.000 0.498 133 L N 0.000 121.418 121.223 0.324 0.000 2.079 133 L HA -0.289 4.056 4.340 0.010 0.000 0.210 133 L C 2.507 179.429 176.870 0.088 0.000 1.081 133 L CA 1.614 56.586 54.840 0.220 0.000 0.752 133 L CB -0.680 41.499 42.059 0.202 0.000 0.896 133 L HN 0.368 nan 8.230 nan 0.000 0.433 134 Q N -0.298 119.539 119.800 0.062 0.000 2.167 134 Q HA -0.128 4.218 4.340 0.010 0.000 0.202 134 Q C 2.317 178.310 176.000 -0.013 0.000 0.970 134 Q CA 1.266 57.084 55.803 0.026 0.000 0.855 134 Q CB -0.319 28.433 28.738 0.024 0.000 0.911 134 Q HN 0.627 nan 8.270 nan 0.000 0.438 135 G N 1.161 109.930 108.800 -0.052 0.000 2.462 135 G HA2 -0.207 3.759 3.960 0.010 0.000 0.220 135 G HA3 -0.207 3.759 3.960 0.010 0.000 0.220 135 G C 1.347 176.168 174.900 -0.132 0.000 1.121 135 G CA 0.527 45.557 45.100 -0.116 0.000 0.758 135 G HN 0.064 nan 8.290 nan 0.000 0.559 136 K N 0.328 120.662 120.400 -0.110 0.000 2.469 136 K HA 0.216 4.541 4.320 0.010 0.000 0.201 136 K C 1.472 178.069 176.600 -0.005 0.000 1.028 136 K CA 0.381 56.633 56.287 -0.058 0.000 1.170 136 K CB 0.193 32.694 32.500 0.002 0.000 0.874 136 K HN 0.357 nan 8.250 nan 0.000 0.507 137 G N 0.605 109.401 108.800 -0.006 0.000 2.157 137 G HA2 -0.241 3.724 3.960 0.010 0.000 0.239 137 G HA3 -0.241 3.724 3.960 0.010 0.000 0.239 137 G C 0.196 175.108 174.900 0.020 0.000 0.982 137 G CA 0.108 45.211 45.100 0.005 0.000 0.650 137 G HN 0.127 nan 8.290 nan 0.000 0.527 138 V N 1.116 121.053 119.914 0.037 0.000 2.686 138 V HA 0.524 4.649 4.120 0.010 0.000 0.295 138 V C 1.361 177.478 176.094 0.037 0.000 1.055 138 V CA 0.392 62.722 62.300 0.050 0.000 1.050 138 V CB 1.641 33.516 31.823 0.087 0.000 0.984 138 V HN 0.398 nan 8.190 nan 0.000 0.482 139 S N 3.173 118.893 115.700 0.034 0.000 2.516 139 S HA 0.248 4.724 4.470 0.010 0.000 0.282 139 S C 1.458 176.075 174.600 0.028 0.000 1.286 139 S CA -0.003 58.213 58.200 0.026 0.000 1.066 139 S CB 0.828 64.042 63.200 0.023 0.000 0.884 139 S HN 1.001 nan 8.310 nan 0.000 0.491 140 A N 3.983 126.815 122.820 0.019 0.000 1.997 140 A HA -0.188 4.137 4.320 0.010 0.000 0.221 140 A C 1.779 179.371 177.584 0.013 0.000 1.172 140 A CA 2.085 54.131 52.037 0.015 0.000 0.645 140 A CB -0.458 18.546 19.000 0.007 0.000 0.813 140 A HN 0.954 nan 8.150 nan 0.000 0.454 141 D N -1.245 119.164 120.400 0.015 0.000 2.340 141 D HA -0.062 4.583 4.640 0.010 0.000 0.220 141 D C 1.214 177.528 176.300 0.023 0.000 1.039 141 D CA 0.433 54.440 54.000 0.012 0.000 0.866 141 D CB -0.298 40.508 40.800 0.010 0.000 0.913 141 D HN 0.634 nan 8.370 nan 0.000 0.523 142 Q N 0.167 119.988 119.800 0.036 0.000 2.280 142 Q HA 0.310 4.656 4.340 0.010 0.000 0.201 142 Q C 0.089 176.121 176.000 0.053 0.000 0.890 142 Q CA 0.194 56.033 55.803 0.060 0.000 0.947 142 Q CB 1.136 29.924 28.738 0.084 0.000 1.081 142 Q HN 0.360 nan 8.270 nan 0.000 0.502 143 I N 0.558 121.143 120.570 0.026 0.000 2.497 143 I HA 0.237 4.413 4.170 0.010 0.000 0.284 143 I C -0.663 175.445 176.117 -0.015 0.000 1.060 143 I CA -0.431 60.874 61.300 0.008 0.000 1.071 143 I CB 2.139 40.150 38.000 0.018 0.000 1.216 143 I HN -0.141 nan 8.210 nan 0.000 0.442 144 S N 6.197 121.877 115.700 -0.034 0.000 2.638 144 S HA 0.780 5.256 4.470 0.010 0.000 0.298 144 S C -0.460 174.100 174.600 -0.067 0.000 1.111 144 S CA -0.602 57.569 58.200 -0.049 0.000 1.027 144 S CB 2.236 65.405 63.200 -0.051 0.000 1.064 144 S HN 0.544 nan 8.310 nan 0.000 0.525 145 I N -0.911 119.610 120.570 -0.083 0.000 2.545 145 I HA 0.830 5.006 4.170 0.010 0.000 0.292 145 I C -1.295 174.734 176.117 -0.146 0.000 1.040 145 I CA -0.734 60.502 61.300 -0.107 0.000 1.068 145 I CB 1.808 39.745 38.000 -0.105 0.000 1.251 145 I HN 0.305 nan 8.210 nan 0.000 0.424 146 V N 4.967 124.772 119.914 -0.182 0.000 2.482 146 V HA 0.498 4.624 4.120 0.010 0.000 0.295 146 V C -0.062 175.806 176.094 -0.377 0.000 1.026 146 V CA -0.399 61.727 62.300 -0.289 0.000 0.856 146 V CB 1.505 33.137 31.823 -0.319 0.000 1.001 146 V HN 0.905 nan 8.190 nan 0.000 0.424 147 S N 3.868 119.337 115.700 -0.385 0.000 2.499 147 S HA 0.477 4.953 4.470 0.010 0.000 0.279 147 S C 0.101 174.409 174.600 -0.486 0.000 1.219 147 S CA -0.264 57.711 58.200 -0.374 0.000 1.062 147 S CB 0.547 63.582 63.200 -0.276 0.000 0.978 147 S HN 0.583 nan 8.310 nan 0.000 0.489 148 Y N 4.178 124.292 120.300 -0.310 0.000 2.457 148 Y HA 0.253 4.807 4.550 0.006 0.000 0.263 148 Y C 1.959 177.791 175.900 -0.114 0.000 1.164 148 Y CA 0.348 58.330 58.100 -0.197 0.000 1.274 148 Y CB -0.247 38.095 38.460 -0.197 0.000 1.097 148 Y HN 1.078 nan 8.280 nan 0.000 0.523 149 G N 1.936 110.715 108.800 -0.035 0.000 2.672 149 G HA2 -0.443 3.523 3.960 0.010 0.000 0.324 149 G HA3 -0.443 3.523 3.960 0.010 0.000 0.324 149 G C 1.017 175.963 174.900 0.077 0.000 1.286 149 G CA 1.001 46.091 45.100 -0.017 0.000 1.004 149 G HN 0.523 nan 8.290 nan 0.000 0.548 150 K N 0.530 120.972 120.400 0.070 0.000 2.397 150 K HA 0.398 4.723 4.320 0.010 0.000 0.202 150 K C 1.189 177.849 176.600 0.100 0.000 1.022 150 K CA 0.637 56.977 56.287 0.088 0.000 1.141 150 K CB 0.656 33.187 32.500 0.052 0.000 0.857 150 K HN 0.364 nan 8.250 nan 0.000 0.514 151 E N 1.758 122.031 120.200 0.122 0.000 2.358 151 E HA -0.011 4.344 4.350 0.010 0.000 0.195 151 E C 0.062 176.718 176.600 0.094 0.000 1.010 151 E CA 0.743 57.210 56.400 0.111 0.000 0.856 151 E CB 0.196 29.979 29.700 0.139 0.000 0.795 151 E HN 0.289 nan 8.360 nan 0.000 0.504 152 K N 1.665 122.134 120.400 0.116 0.000 2.877 152 K HA 0.223 4.549 4.320 0.010 0.000 0.176 152 K C -2.532 174.059 176.600 -0.015 0.000 1.075 152 K CA -1.467 54.829 56.287 0.014 0.000 0.939 152 K CB 1.626 34.044 32.500 -0.137 0.000 1.237 152 K HN -0.020 nan 8.250 nan 0.000 0.607 153 P HA 0.014 nan 4.420 nan 0.000 0.271 153 P C 0.346 177.593 177.300 -0.089 0.000 1.218 153 P CA 0.051 63.129 63.100 -0.036 0.000 0.780 153 P CB 1.444 33.151 31.700 0.011 0.000 0.901 154 A N 2.987 125.741 122.820 -0.109 0.000 1.968 154 A HA 0.121 4.446 4.320 0.010 0.000 0.217 154 A C 1.097 178.657 177.584 -0.040 0.000 1.169 154 A CA 1.773 53.758 52.037 -0.086 0.000 0.638 154 A CB -0.563 18.398 19.000 -0.065 0.000 0.812 154 A HN 0.574 nan 8.150 nan 0.000 0.446 155 V N -3.847 116.053 119.914 -0.023 0.000 3.147 155 V HA 0.662 4.787 4.120 0.010 0.000 0.306 155 V C -0.778 175.296 176.094 -0.033 0.000 1.209 155 V CA -1.283 61.002 62.300 -0.025 0.000 1.023 155 V CB 1.520 33.330 31.823 -0.023 0.000 1.059 155 V HN 0.179 nan 8.190 nan 0.000 0.435 156 L N 2.172 123.361 121.223 -0.058 0.000 2.387 156 L HA 1.012 5.358 4.340 0.010 0.000 0.266 156 L C 0.749 177.512 176.870 -0.178 0.000 1.059 156 L CA 0.135 54.915 54.840 -0.101 0.000 0.801 156 L CB 1.487 43.496 42.059 -0.083 0.000 1.223 156 L HN 1.381 nan 8.230 nan 0.000 0.456 157 G N -0.257 108.322 108.800 -0.368 0.000 2.326 157 G HA2 0.037 4.003 3.960 0.010 0.000 0.413 157 G HA3 0.037 4.003 3.960 0.010 0.000 0.413 157 G C -0.898 173.631 174.900 -0.618 0.000 1.444 157 G CA -0.816 44.018 45.100 -0.443 0.000 1.002 157 G HN 0.687 nan 8.290 nan 0.000 0.649 158 H N 0.421 119.404 119.070 -0.144 0.000 2.575 158 H HA 0.270 4.831 4.556 0.008 0.000 0.256 158 H C -0.121 174.946 175.328 -0.435 0.000 1.162 158 H CA 0.551 56.497 56.048 -0.170 0.000 0.969 158 H CB 0.751 30.522 29.762 0.015 0.000 1.796 158 H HN 0.739 nan 8.280 nan 0.000 0.607 159 D N -1.106 118.961 120.400 -0.556 0.000 2.687 159 D HA 0.062 4.708 4.640 0.010 0.000 0.264 159 D C 1.124 176.995 176.300 -0.716 0.000 1.091 159 D CA -0.742 52.944 54.000 -0.524 0.000 1.123 159 D CB 0.909 41.578 40.800 -0.217 0.000 1.407 159 D HN -0.202 nan 8.370 nan 0.000 0.591 160 E N -0.212 119.796 120.200 -0.320 0.000 2.204 160 E HA -0.061 4.295 4.350 0.010 0.000 0.195 160 E C 1.800 178.346 176.600 -0.090 0.000 0.990 160 E CA 1.567 57.898 56.400 -0.115 0.000 0.821 160 E CB -0.659 29.041 29.700 -0.001 0.000 0.750 160 E HN 0.494 nan 8.360 nan 0.000 0.477 161 A N 0.682 123.426 122.820 -0.127 0.000 1.877 161 A HA -0.069 4.257 4.320 0.010 0.000 0.216 161 A C 2.437 179.975 177.584 -0.077 0.000 1.186 161 A CA 2.160 54.146 52.037 -0.085 0.000 0.620 161 A CB -0.987 17.960 19.000 -0.088 0.000 0.822 161 A HN 0.362 nan 8.150 nan 0.000 0.443 162 A N -1.337 121.393 122.820 -0.150 0.000 1.898 162 A HA 0.002 4.328 4.320 0.010 0.000 0.216 162 A C 2.107 179.739 177.584 0.079 0.000 1.181 162 A CA 1.534 53.520 52.037 -0.085 0.000 0.620 162 A CB -0.750 18.143 19.000 -0.179 0.000 0.819 162 A HN 0.540 nan 8.150 nan 0.000 0.442 163 Y N 0.717 121.033 120.300 0.027 0.000 2.163 163 Y HA -0.104 4.453 4.550 0.011 0.000 0.288 163 Y C 3.005 178.951 175.900 0.078 0.000 1.136 163 Y CA 0.679 58.811 58.100 0.053 0.000 1.147 163 Y CB -1.196 37.300 38.460 0.061 0.000 0.987 163 Y HN 0.257 nan 8.280 nan 0.000 0.509 164 S N -0.203 115.628 115.700 0.218 0.000 2.383 164 S HA -0.194 4.282 4.470 0.010 0.000 0.229 164 S C 2.027 176.752 174.600 0.208 0.000 1.030 164 S CA 1.506 59.810 58.200 0.174 0.000 1.002 164 S CB -0.214 63.032 63.200 0.076 0.000 0.829 164 S HN 0.192 nan 8.310 nan 0.000 0.467 165 K N 1.937 122.430 120.400 0.155 0.000 2.211 165 K HA 0.088 4.414 4.320 0.010 0.000 0.203 165 K C 1.232 177.977 176.600 0.242 0.000 1.050 165 K CA 0.984 57.394 56.287 0.205 0.000 0.945 165 K CB -0.193 32.362 32.500 0.091 0.000 0.732 165 K HN 0.191 nan 8.250 nan 0.000 0.451 166 N N -0.050 118.758 118.700 0.181 0.000 2.356 166 N HA 0.016 4.762 4.740 0.010 0.000 0.178 166 N C -0.324 175.256 175.510 0.117 0.000 1.075 166 N CA 0.211 53.318 53.050 0.096 0.000 0.889 166 N CB 0.347 38.897 38.487 0.104 0.000 0.999 166 N HN 0.020 nan 8.380 nan 0.000 0.464 167 R N 2.369 122.989 120.500 0.199 0.000 2.429 167 R HA 0.164 4.510 4.340 0.010 0.000 0.302 167 R C 0.258 176.722 176.300 0.274 0.000 1.268 167 R CA 0.017 56.254 56.100 0.229 0.000 1.090 167 R CB 0.179 30.631 30.300 0.254 0.000 1.102 167 R HN 0.172 nan 8.270 nan 0.000 0.522 168 R N 0.385 121.006 120.500 0.202 0.000 2.728 168 R HA 0.605 4.951 4.340 0.010 0.000 0.274 168 R C -2.175 174.237 176.300 0.188 0.000 1.030 168 R CA -0.800 55.341 56.100 0.068 0.000 0.876 168 R CB 1.369 31.419 30.300 -0.416 0.000 1.259 168 R HN 0.293 nan 8.270 nan 0.000 0.468 169 A N 1.310 124.202 122.820 0.120 0.000 2.374 169 A HA 0.631 4.957 4.320 0.010 0.000 0.305 169 A C -1.125 176.439 177.584 -0.033 0.000 1.053 169 A CA -0.696 51.400 52.037 0.098 0.000 0.726 169 A CB 1.919 21.003 19.000 0.140 0.000 1.229 169 A HN 0.381 nan 8.150 nan 0.000 0.431 170 V N 2.919 122.839 119.914 0.009 0.000 2.495 170 V HA 0.410 4.536 4.120 0.010 0.000 0.298 170 V C -0.640 175.412 176.094 -0.070 0.000 1.031 170 V CA -0.449 61.829 62.300 -0.037 0.000 0.871 170 V CB 1.417 33.253 31.823 0.023 0.000 0.988 170 V HN 0.744 nan 8.190 nan 0.000 0.432 171 L N 6.095 127.238 121.223 -0.133 0.000 2.255 171 L HA 0.614 4.960 4.340 0.010 0.000 0.289 171 L C -0.140 176.617 176.870 -0.189 0.000 1.046 171 L CA 0.081 54.787 54.840 -0.225 0.000 0.816 171 L CB 1.474 43.293 42.059 -0.401 0.000 1.197 171 L HN 0.654 nan 8.230 nan 0.000 0.427 172 V N 0.322 120.101 119.914 -0.226 0.000 2.735 172 V HA 0.548 4.674 4.120 0.010 0.000 0.310 172 V C -1.071 174.857 176.094 -0.276 0.000 1.061 172 V CA -0.862 61.349 62.300 -0.147 0.000 0.913 172 V CB 1.661 33.475 31.823 -0.014 0.000 1.005 172 V HN 0.464 nan 8.190 nan 0.000 0.428 173 Y N 4.269 124.616 120.300 0.079 0.000 2.518 173 Y HA 0.669 5.226 4.550 0.011 0.000 0.344 173 Y C 0.208 176.122 175.900 0.024 0.000 0.982 173 Y CA -0.239 57.908 58.100 0.078 0.000 1.234 173 Y CB 1.171 39.718 38.460 0.144 0.000 1.114 173 Y HN 0.608 nan 8.280 nan 0.000 0.515 174 L N 0.000 121.263 121.223 0.067 0.000 2.949 174 L HA 0.000 4.346 4.340 0.010 0.000 0.249 174 L CA 0.000 54.860 54.840 0.033 0.000 0.813 174 L CB 0.000 42.064 42.059 0.009 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502