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 1jwo_1_A DATA FIRST_RESID 117 DATA SEQUENCE LSLMPWFHGK ISGQEAVQQL QPPEDGLFLV RESARHPGDY VLCVSFGRDV DATA SEQUENCE IHYRVLHRDG HLTIDEAVFF CNLMDMVEHY SKDKGAICTK LVRPKRK 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 117 L HA 0.000 nan 4.340 nan 0.000 0.249 117 L C 0.000 176.634 176.870 -0.393 0.000 1.165 117 L CA 0.000 54.507 54.840 -0.555 0.000 0.813 117 L CB 0.000 41.846 42.059 -0.355 0.000 0.961 118 S N 0.774 116.369 115.700 -0.174 0.000 2.399 118 S HA -0.206 4.289 4.470 0.042 0.000 0.235 118 S C 1.329 175.906 174.600 -0.038 0.000 1.063 118 S CA 2.610 60.825 58.200 0.025 0.000 1.070 118 S CB -0.579 62.649 63.200 0.047 0.000 0.904 118 S HN 0.386 nan 8.310 nan 0.000 0.456 119 L N -0.064 121.096 121.223 -0.105 0.000 2.645 119 L HA 0.465 4.830 4.340 0.042 0.000 0.235 119 L C 0.242 176.988 176.870 -0.206 0.000 1.150 119 L CA -0.210 54.558 54.840 -0.119 0.000 0.911 119 L CB -0.601 41.406 42.059 -0.087 0.000 1.077 119 L HN 0.188 nan 8.230 nan 0.000 0.438 120 M N 1.297 120.698 119.600 -0.331 0.000 2.157 120 M HA 0.360 4.865 4.480 0.042 0.000 0.354 120 M C -1.469 174.499 176.300 -0.552 0.000 1.170 120 M CA -2.719 52.191 55.300 -0.650 0.000 1.060 120 M CB 0.981 32.779 32.600 -1.336 0.000 1.615 120 M HN -0.171 nan 8.290 nan 0.000 0.460 121 P HA -0.143 nan 4.420 nan 0.000 0.216 121 P C 1.473 178.717 177.300 -0.093 0.000 1.150 121 P CA 1.614 64.574 63.100 -0.232 0.000 0.837 121 P CB -0.319 31.291 31.700 -0.151 0.000 0.786 122 W N -1.992 119.379 121.300 0.118 0.000 2.611 122 W HA 0.056 4.737 4.660 0.036 0.000 0.251 122 W C 0.024 176.778 176.519 0.391 0.000 1.265 122 W CA -0.498 56.946 57.345 0.165 0.000 1.295 122 W CB -1.387 28.123 29.460 0.084 0.000 1.129 122 W HN -0.140 nan 8.180 nan 0.000 0.630 123 F N 2.645 122.693 119.950 0.162 0.000 2.411 123 F HA 0.270 4.828 4.527 0.051 0.000 0.355 123 F C 1.241 177.214 175.800 0.287 0.000 1.117 123 F CA -1.015 57.164 58.000 0.299 0.000 1.139 123 F CB 0.476 39.479 39.000 0.004 0.000 1.120 123 F HN -0.077 nan 8.300 nan 0.000 0.493 124 H N 4.581 123.473 119.070 -0.296 0.000 2.542 124 H HA 0.204 4.790 4.556 0.049 0.000 0.283 124 H C 1.577 176.665 175.328 -0.400 0.000 1.059 124 H CA 0.211 56.108 56.048 -0.251 0.000 1.162 124 H CB 0.274 29.956 29.762 -0.135 0.000 1.539 124 H HN 0.946 nan 8.280 nan 0.000 0.543 125 G N 2.406 110.730 108.800 -0.793 0.000 2.690 125 G HA2 -0.385 3.601 3.960 0.042 0.000 0.334 125 G HA3 -0.385 3.601 3.960 0.042 0.000 0.334 125 G C 0.266 175.041 174.900 -0.209 0.000 1.250 125 G CA 0.302 45.052 45.100 -0.583 0.000 0.994 125 G HN 0.346 nan 8.290 nan 0.000 0.549 126 K N 1.614 121.961 120.400 -0.089 0.000 2.296 126 K HA 0.552 4.897 4.320 0.042 0.000 0.257 126 K C 0.078 176.668 176.600 -0.016 0.000 1.088 126 K CA -0.035 56.234 56.287 -0.030 0.000 0.980 126 K CB 0.013 32.510 32.500 -0.004 0.000 1.430 126 K HN 0.583 nan 8.250 nan 0.000 0.441 127 I N -0.726 119.838 120.570 -0.010 0.000 2.647 127 I HA 0.449 4.644 4.170 0.042 0.000 0.295 127 I C 0.155 176.276 176.117 0.006 0.000 1.078 127 I CA -1.048 60.254 61.300 0.003 0.000 1.048 127 I CB 2.061 40.069 38.000 0.014 0.000 1.239 127 I HN 0.270 nan 8.210 nan 0.000 0.421 128 S N 3.201 118.908 115.700 0.012 0.000 2.560 128 S HA 0.120 4.615 4.470 0.042 0.000 0.276 128 S C 1.359 175.973 174.600 0.023 0.000 1.350 128 S CA 0.011 58.223 58.200 0.020 0.000 1.024 128 S CB 0.844 64.055 63.200 0.018 0.000 0.864 128 S HN 1.051 nan 8.310 nan 0.000 0.536 129 G N 0.017 108.844 108.800 0.045 0.000 2.450 129 G HA2 -0.236 3.750 3.960 0.042 0.000 0.220 129 G HA3 -0.236 3.750 3.960 0.042 0.000 0.220 129 G C 1.291 176.219 174.900 0.046 0.000 1.130 129 G CA 0.939 46.081 45.100 0.069 0.000 0.760 129 G HN 0.808 nan 8.290 nan 0.000 0.557 130 Q N -0.098 119.726 119.800 0.040 0.000 2.002 130 Q HA -0.166 4.199 4.340 0.042 0.000 0.204 130 Q C 2.475 178.482 176.000 0.013 0.000 0.988 130 Q CA 1.779 57.599 55.803 0.028 0.000 0.843 130 Q CB -0.186 28.565 28.738 0.022 0.000 0.908 130 Q HN 0.506 nan 8.270 nan 0.000 0.420 131 E N -0.328 119.877 120.200 0.008 0.000 2.187 131 E HA -0.243 4.132 4.350 0.042 0.000 0.199 131 E C 1.556 178.144 176.600 -0.019 0.000 1.004 131 E CA 1.482 57.881 56.400 -0.001 0.000 0.813 131 E CB -0.112 29.590 29.700 0.005 0.000 0.736 131 E HN 0.481 nan 8.360 nan 0.000 0.468 132 A N -0.392 122.404 122.820 -0.040 0.000 1.935 132 A HA -0.035 4.311 4.320 0.042 0.000 0.214 132 A C 2.354 179.882 177.584 -0.092 0.000 1.178 132 A CA 0.643 52.622 52.037 -0.097 0.000 0.640 132 A CB -0.301 18.611 19.000 -0.147 0.000 0.825 132 A HN 0.153 nan 8.150 nan 0.000 0.447 133 V N 0.385 120.266 119.914 -0.054 0.000 2.392 133 V HA -0.338 3.807 4.120 0.042 0.000 0.249 133 V C 2.684 178.761 176.094 -0.028 0.000 1.059 133 V CA 2.348 64.628 62.300 -0.032 0.000 1.051 133 V CB -0.731 31.103 31.823 0.019 0.000 0.658 133 V HN 0.622 nan 8.190 nan 0.000 0.455 134 Q N -1.171 118.617 119.800 -0.021 0.000 2.046 134 Q HA -0.226 4.139 4.340 0.042 0.000 0.200 134 Q C 2.443 178.432 176.000 -0.019 0.000 0.975 134 Q CA 1.384 57.178 55.803 -0.015 0.000 0.836 134 Q CB -0.235 28.499 28.738 -0.006 0.000 0.896 134 Q HN 0.594 nan 8.270 nan 0.000 0.428 135 Q N 0.352 120.136 119.800 -0.027 0.000 2.152 135 Q HA -0.118 4.247 4.340 0.042 0.000 0.206 135 Q C 1.613 177.592 176.000 -0.034 0.000 0.985 135 Q CA 0.983 56.773 55.803 -0.022 0.000 0.863 135 Q CB -0.079 28.634 28.738 -0.042 0.000 0.904 135 Q HN 0.402 nan 8.270 nan 0.000 0.422 136 L N 1.149 122.339 121.223 -0.054 0.000 2.715 136 L HA -0.029 4.337 4.340 0.042 0.000 0.238 136 L C 1.534 178.386 176.870 -0.029 0.000 1.212 136 L CA 0.069 54.877 54.840 -0.053 0.000 1.017 136 L CB 0.103 42.117 42.059 -0.074 0.000 1.269 136 L HN 0.126 nan 8.230 nan 0.000 0.452 137 Q N 0.633 120.421 119.800 -0.019 0.000 2.339 137 Q HA 0.103 4.468 4.340 0.042 0.000 0.205 137 Q C -1.528 174.468 176.000 -0.008 0.000 0.925 137 Q CA 0.107 55.903 55.803 -0.012 0.000 0.898 137 Q CB -0.438 28.294 28.738 -0.010 0.000 1.013 137 Q HN 0.196 nan 8.270 nan 0.000 0.504 138 P HA 0.149 nan 4.420 nan 0.000 0.263 138 P C -2.452 174.847 177.300 -0.002 0.000 1.601 138 P CA -1.081 62.017 63.100 -0.003 0.000 1.161 138 P CB 0.254 31.953 31.700 -0.002 0.000 1.730 139 P HA -0.092 nan 4.420 nan 0.000 0.270 139 P C -0.111 177.193 177.300 0.008 0.000 1.181 139 P CA 0.836 63.937 63.100 0.001 0.000 0.767 139 P CB 0.489 32.185 31.700 -0.006 0.000 0.799 140 E N 0.778 120.992 120.200 0.022 0.000 3.349 140 E HA 0.027 4.402 4.350 0.042 0.000 0.381 140 E C -1.417 175.225 176.600 0.070 0.000 1.019 140 E CA -0.459 55.963 56.400 0.035 0.000 0.717 140 E CB 0.104 29.820 29.700 0.027 0.000 1.362 140 E HN 0.237 nan 8.360 nan 0.000 0.458 141 D N 2.797 123.253 120.400 0.093 0.000 2.662 141 D HA 0.167 4.832 4.640 0.042 0.000 0.237 141 D C 1.326 177.724 176.300 0.164 0.000 1.154 141 D CA 2.548 56.652 54.000 0.173 0.000 0.861 141 D CB 0.697 41.612 40.800 0.192 0.000 1.146 141 D HN 0.849 nan 8.370 nan 0.000 0.518 142 G N 2.414 111.324 108.800 0.184 0.000 2.175 142 G HA2 -0.274 3.711 3.960 0.042 0.000 0.244 142 G HA3 -0.274 3.711 3.960 0.042 0.000 0.244 142 G C 0.454 175.507 174.900 0.255 0.000 0.982 142 G CA -0.312 44.896 45.100 0.181 0.000 0.641 142 G HN 0.540 nan 8.290 nan 0.000 0.527 143 L N 1.391 122.709 121.223 0.158 0.000 2.597 143 L HA 0.474 4.839 4.340 0.042 0.000 0.271 143 L C 0.778 177.710 176.870 0.104 0.000 1.157 143 L CA 0.318 55.203 54.840 0.075 0.000 0.928 143 L CB -0.378 41.694 42.059 0.022 0.000 1.216 143 L HN 0.374 nan 8.230 nan 0.000 0.481 144 F N 4.863 124.803 119.950 -0.015 0.000 2.675 144 F HA 0.847 5.397 4.527 0.037 0.000 0.324 144 F C -1.262 174.519 175.800 -0.031 0.000 1.106 144 F CA -1.278 56.688 58.000 -0.057 0.000 0.970 144 F CB 1.202 40.147 39.000 -0.092 0.000 1.385 144 F HN 0.189 nan 8.300 nan 0.000 0.489 145 L N -0.727 120.513 121.223 0.028 0.000 2.838 145 L HA 0.872 5.237 4.340 0.042 0.000 0.266 145 L C -1.902 175.076 176.870 0.181 0.000 1.040 145 L CA -1.122 53.725 54.840 0.011 0.000 0.906 145 L CB 1.401 43.179 42.059 -0.470 0.000 1.501 145 L HN 0.641 nan 8.230 nan 0.000 0.407 146 V N 0.603 120.719 119.914 0.336 0.000 2.656 146 V HA 0.871 5.017 4.120 0.042 0.000 0.307 146 V C -0.612 175.622 176.094 0.234 0.000 1.051 146 V CA -0.399 62.112 62.300 0.352 0.000 0.893 146 V CB 2.093 34.250 31.823 0.555 0.000 0.999 146 V HN 0.978 nan 8.190 nan 0.000 0.426 147 R N 2.558 123.168 120.500 0.182 0.000 2.837 147 R HA 0.697 5.063 4.340 0.042 0.000 0.271 147 R C -0.915 175.503 176.300 0.197 0.000 0.993 147 R CA -0.961 55.173 56.100 0.056 0.000 0.931 147 R CB 1.994 32.292 30.300 -0.004 0.000 1.206 147 R HN 0.572 nan 8.270 nan 0.000 0.474 148 E N 1.191 121.453 120.200 0.103 0.000 2.373 148 E HA 0.063 4.438 4.350 0.042 0.000 0.267 148 E C -0.334 176.272 176.600 0.009 0.000 1.032 148 E CA -0.267 56.149 56.400 0.027 0.000 0.889 148 E CB 1.167 30.867 29.700 0.001 0.000 0.984 148 E HN 0.564 nan 8.360 nan 0.000 0.425 149 S N 1.358 117.047 115.700 -0.018 0.000 2.601 149 S HA 0.391 4.886 4.470 0.042 0.000 0.271 149 S C 0.475 175.104 174.600 0.048 0.000 1.305 149 S CA 0.093 58.318 58.200 0.042 0.000 1.022 149 S CB 1.505 64.746 63.200 0.069 0.000 0.940 149 S HN 0.574 nan 8.310 nan 0.000 0.525 150 A N 3.899 126.762 122.820 0.071 0.000 1.919 150 A HA 0.297 4.642 4.320 0.042 0.000 0.211 150 A C 2.153 179.765 177.584 0.046 0.000 1.310 150 A CA 0.218 52.283 52.037 0.048 0.000 0.651 150 A CB -0.729 18.290 19.000 0.031 0.000 0.996 150 A HN 0.872 nan 8.150 nan 0.000 0.479 151 R N -0.425 120.116 120.500 0.068 0.000 2.091 151 R HA -0.095 4.270 4.340 0.042 0.000 0.238 151 R C -0.323 175.929 176.300 -0.080 0.000 1.136 151 R CA 1.511 57.590 56.100 -0.034 0.000 0.959 151 R CB -0.247 30.021 30.300 -0.054 0.000 0.856 151 R HN 0.674 nan 8.270 nan 0.000 0.437 152 H N -0.869 118.209 119.070 0.012 0.000 2.792 152 H HA 0.346 4.924 4.556 0.037 0.000 0.298 152 H C -2.485 172.841 175.328 -0.003 0.000 1.042 152 H CA -3.583 52.471 56.048 0.011 0.000 1.300 152 H CB 0.661 30.441 29.762 0.028 0.000 1.431 152 H HN -0.069 nan 8.280 nan 0.000 0.496 153 P HA 0.125 nan 4.420 nan 0.000 0.269 153 P C 1.170 178.470 177.300 -0.001 0.000 1.209 153 P CA 0.974 64.089 63.100 0.025 0.000 0.776 153 P CB 0.822 32.528 31.700 0.009 0.000 0.876 154 G N 0.602 109.376 108.800 -0.043 0.000 2.205 154 G HA2 -0.214 3.772 3.960 0.042 0.000 0.261 154 G HA3 -0.214 3.772 3.960 0.042 0.000 0.261 154 G C 0.066 174.941 174.900 -0.042 0.000 0.980 154 G CA 0.120 45.186 45.100 -0.057 0.000 0.632 154 G HN 0.555 nan 8.290 nan 0.000 0.533 155 D N -0.685 119.664 120.400 -0.085 0.000 2.268 155 D HA 0.677 5.343 4.640 0.042 0.000 0.249 155 D C -0.062 176.030 176.300 -0.348 0.000 1.008 155 D CA -0.243 53.753 54.000 -0.007 0.000 0.939 155 D CB 0.638 41.492 40.800 0.090 0.000 1.170 155 D HN 0.189 nan 8.370 nan 0.000 0.468 156 Y N -0.631 119.798 120.300 0.214 0.000 2.528 156 Y HA 0.617 5.190 4.550 0.038 0.000 0.335 156 Y C -0.238 175.728 175.900 0.111 0.000 1.093 156 Y CA -1.064 57.145 58.100 0.180 0.000 1.134 156 Y CB 1.467 40.053 38.460 0.210 0.000 1.253 156 Y HN -0.055 nan 8.280 nan 0.000 0.478 157 V N 3.399 123.479 119.914 0.277 0.000 2.525 157 V HA 0.302 4.447 4.120 0.042 0.000 0.299 157 V C -1.002 175.171 176.094 0.132 0.000 1.034 157 V CA -0.756 61.643 62.300 0.166 0.000 0.863 157 V CB 1.682 33.585 31.823 0.134 0.000 0.999 157 V HN 0.588 nan 8.190 nan 0.000 0.423 158 L N 5.622 126.892 121.223 0.078 0.000 2.265 158 L HA 0.593 4.958 4.340 0.042 0.000 0.288 158 L C -0.277 176.561 176.870 -0.054 0.000 1.058 158 L CA 0.468 55.320 54.840 0.019 0.000 0.809 158 L CB 0.660 42.680 42.059 -0.064 0.000 1.179 158 L HN 0.765 nan 8.230 nan 0.000 0.429 159 C N 5.127 124.374 119.300 -0.087 0.000 2.273 159 C HA 0.666 5.152 4.460 0.042 0.000 0.328 159 C C -0.032 174.894 174.990 -0.108 0.000 1.275 159 C CA -0.853 58.027 59.018 -0.230 0.000 1.704 159 C CB 0.649 28.190 27.740 -0.331 0.000 2.326 159 C HN 0.623 nan 8.230 nan 0.000 0.517 160 V N 3.415 123.251 119.914 -0.130 0.000 2.495 160 V HA 0.449 4.594 4.120 0.042 0.000 0.298 160 V C 0.254 176.351 176.094 0.005 0.000 1.031 160 V CA -0.198 62.092 62.300 -0.017 0.000 0.871 160 V CB 1.892 33.729 31.823 0.024 0.000 0.988 160 V HN 0.878 nan 8.190 nan 0.000 0.432 161 S N 4.319 120.055 115.700 0.060 0.000 2.513 161 S HA 0.747 5.242 4.470 0.042 0.000 0.276 161 S C -0.999 173.724 174.600 0.206 0.000 1.254 161 S CA -0.248 58.005 58.200 0.088 0.000 1.053 161 S CB 0.060 63.300 63.200 0.066 0.000 0.958 161 S HN 0.609 nan 8.310 nan 0.000 0.491 162 F N 2.568 122.522 119.950 0.005 0.000 2.683 162 F HA 0.458 5.006 4.527 0.036 0.000 0.333 162 F C 0.528 176.334 175.800 0.011 0.000 1.160 162 F CA 0.134 58.144 58.000 0.016 0.000 1.099 162 F CB 0.778 39.795 39.000 0.029 0.000 1.344 162 F HN 0.812 nan 8.300 nan 0.000 0.534 163 G N 4.960 113.490 108.800 -0.451 0.000 2.249 163 G HA2 -0.323 3.662 3.960 0.042 0.000 0.273 163 G HA3 -0.323 3.662 3.960 0.042 0.000 0.273 163 G C 0.618 175.432 174.900 -0.143 0.000 1.036 163 G CA 0.739 45.628 45.100 -0.350 0.000 0.824 163 G HN 1.048 nan 8.290 nan 0.000 0.504 164 R N -2.198 118.252 120.500 -0.084 0.000 3.590 164 R HA -0.149 4.216 4.340 0.042 0.000 0.463 164 R C 0.295 176.584 176.300 -0.019 0.000 0.657 164 R CA 1.877 57.952 56.100 -0.043 0.000 1.512 164 R CB -1.756 28.515 30.300 -0.049 0.000 2.154 164 R HN 0.567 nan 8.270 nan 0.000 0.409 165 D N 0.784 121.177 120.400 -0.012 0.000 2.348 165 D HA 0.411 5.076 4.640 0.042 0.000 0.249 165 D C -0.182 176.138 176.300 0.033 0.000 1.110 165 D CA -0.144 53.864 54.000 0.013 0.000 0.967 165 D CB 1.629 42.438 40.800 0.016 0.000 1.139 165 D HN -0.185 nan 8.370 nan 0.000 0.466 166 V N 1.923 121.859 119.914 0.037 0.000 2.444 166 V HA 0.308 4.453 4.120 0.042 0.000 0.294 166 V C -0.128 176.018 176.094 0.087 0.000 1.022 166 V CA -0.560 61.756 62.300 0.026 0.000 0.850 166 V CB 1.495 33.319 31.823 0.002 0.000 0.992 166 V HN 0.315 nan 8.190 nan 0.000 0.426 167 I N 4.429 125.003 120.570 0.005 0.000 2.863 167 I HA 0.611 4.806 4.170 0.042 0.000 0.311 167 I C 0.032 176.101 176.117 -0.081 0.000 1.026 167 I CA -0.247 61.016 61.300 -0.062 0.000 1.077 167 I CB 1.733 39.517 38.000 -0.359 0.000 1.262 167 I HN 0.612 nan 8.210 nan 0.000 0.461 168 H N 2.449 121.154 119.070 -0.608 0.000 2.980 168 H HA 0.516 5.063 4.556 -0.015 0.000 0.367 168 H C -1.694 173.360 175.328 -0.457 0.000 1.206 168 H CA -0.796 54.990 56.048 -0.436 0.000 1.126 168 H CB 2.328 31.974 29.762 -0.193 0.000 1.838 168 H HN 0.317 nan 8.280 nan 0.000 0.552 169 Y N 0.667 121.018 120.300 0.084 0.000 2.315 169 Y HA 0.194 4.779 4.550 0.058 0.000 0.324 169 Y C 0.156 176.050 175.900 -0.011 0.000 1.062 169 Y CA -0.946 57.142 58.100 -0.021 0.000 1.159 169 Y CB 1.304 39.689 38.460 -0.125 0.000 1.145 169 Y HN 0.409 nan 8.280 nan 0.000 0.442 170 R N 1.955 122.519 120.500 0.107 0.000 2.585 170 R HA 0.342 4.707 4.340 0.042 0.000 0.275 170 R C -0.987 175.353 176.300 0.066 0.000 1.018 170 R CA -0.004 56.136 56.100 0.065 0.000 1.072 170 R CB 0.498 30.798 30.300 0.001 0.000 0.953 170 R HN 0.471 nan 8.270 nan 0.000 0.419 171 V N 7.129 127.109 119.914 0.110 0.000 2.364 171 V HA 0.214 4.359 4.120 0.042 0.000 0.272 171 V C 0.448 176.643 176.094 0.169 0.000 1.036 171 V CA -0.434 61.932 62.300 0.111 0.000 0.880 171 V CB 1.064 32.950 31.823 0.105 0.000 0.991 171 V HN 0.609 nan 8.190 nan 0.000 0.460 172 L N 4.631 125.940 121.223 0.143 0.000 2.439 172 L HA 0.558 4.924 4.340 0.042 0.000 0.259 172 L C 0.210 177.233 176.870 0.256 0.000 1.129 172 L CA -0.706 54.247 54.840 0.189 0.000 0.803 172 L CB 0.574 42.724 42.059 0.153 0.000 1.161 172 L HN 0.543 nan 8.230 nan 0.000 0.462 173 H N 1.893 121.078 119.070 0.192 0.000 2.459 173 H HA 0.432 5.012 4.556 0.041 0.000 0.332 173 H C -0.639 174.778 175.328 0.149 0.000 1.094 173 H CA -0.623 55.526 56.048 0.168 0.000 1.224 173 H CB 1.531 31.348 29.762 0.092 0.000 1.449 173 H HN 0.401 nan 8.280 nan 0.000 0.484 174 R N 3.272 123.940 120.500 0.279 0.000 2.718 174 R HA 0.104 4.469 4.340 0.042 0.000 0.266 174 R C -0.627 175.691 176.300 0.029 0.000 1.776 174 R CA -0.374 55.819 56.100 0.156 0.000 1.567 174 R CB 0.514 30.921 30.300 0.179 0.000 1.336 174 R HN 0.741 nan 8.270 nan 0.000 0.619 175 D N -0.980 119.441 120.400 0.036 0.000 2.527 175 D HA -0.251 4.415 4.640 0.042 0.000 0.160 175 D C 0.787 177.106 176.300 0.031 0.000 1.646 175 D CA 2.313 56.312 54.000 -0.001 0.000 1.652 175 D CB -0.808 39.949 40.800 -0.071 0.000 1.337 175 D HN 0.637 nan 8.370 nan 0.000 0.432 176 G N -1.990 106.851 108.800 0.068 0.000 3.187 176 G HA2 0.542 4.527 3.960 0.042 0.000 0.175 176 G HA3 0.542 4.527 3.960 0.042 0.000 0.175 176 G C -1.357 173.653 174.900 0.183 0.000 1.112 176 G CA -0.369 44.798 45.100 0.110 0.000 0.821 176 G HN 0.192 nan 8.290 nan 0.000 0.636 177 H N -1.022 118.168 119.070 0.201 0.000 2.747 177 H HA 0.868 5.450 4.556 0.042 0.000 0.371 177 H C -0.729 174.731 175.328 0.221 0.000 1.161 177 H CA -0.244 55.888 56.048 0.140 0.000 1.167 177 H CB 1.830 31.668 29.762 0.128 0.000 1.732 177 H HN 0.768 nan 8.280 nan 0.000 0.544 178 L N -0.087 121.277 121.223 0.235 0.000 3.067 178 L HA 0.238 4.604 4.340 0.042 0.000 0.252 178 L C -0.767 176.075 176.870 -0.047 0.000 0.984 178 L CA -0.252 54.609 54.840 0.034 0.000 1.032 178 L CB 0.964 42.894 42.059 -0.215 0.000 1.505 178 L HN 0.555 nan 8.230 nan 0.000 0.408 179 T N 1.149 115.634 114.554 -0.115 0.000 3.056 179 T HA 0.300 4.675 4.350 0.042 0.000 0.241 179 T C 0.876 175.478 174.700 -0.163 0.000 1.006 179 T CA 1.042 63.052 62.100 -0.150 0.000 1.115 179 T CB -0.060 68.647 68.868 -0.268 0.000 0.939 179 T HN 0.609 nan 8.240 nan 0.000 0.462 180 I N 2.209 122.666 120.570 -0.189 0.000 2.213 180 I HA 0.342 4.537 4.170 0.042 0.000 0.295 180 I C -1.035 174.910 176.117 -0.287 0.000 1.172 180 I CA -0.881 60.308 61.300 -0.185 0.000 1.443 180 I CB -0.666 37.244 38.000 -0.150 0.000 1.491 180 I HN -0.084 nan 8.210 nan 0.000 0.652 181 D N 4.529 124.811 120.400 -0.196 0.000 2.328 181 D HA -0.183 4.482 4.640 0.042 0.000 0.230 181 D C 1.202 177.364 176.300 -0.230 0.000 1.328 181 D CA 0.578 54.471 54.000 -0.178 0.000 0.887 181 D CB 0.324 41.185 40.800 0.100 0.000 1.250 181 D HN 0.608 nan 8.370 nan 0.000 0.527 182 E N -1.694 118.520 120.200 0.024 0.000 5.009 182 E HA -0.395 3.980 4.350 0.042 0.000 0.199 182 E C 1.233 177.915 176.600 0.137 0.000 1.000 182 E CA 1.859 58.466 56.400 0.345 0.000 1.578 182 E CB -1.256 28.550 29.700 0.177 0.000 1.777 182 E HN 0.508 nan 8.360 nan 0.000 0.356 183 A N 1.104 123.817 122.820 -0.178 0.000 1.909 183 A HA 0.162 4.508 4.320 0.042 0.000 0.215 183 A C 1.184 178.641 177.584 -0.212 0.000 1.392 183 A CA 1.244 53.184 52.037 -0.162 0.000 0.599 183 A CB -0.098 18.846 19.000 -0.093 0.000 1.029 183 A HN 0.063 nan 8.150 nan 0.000 0.480 184 V N 0.080 119.764 119.914 -0.385 0.000 2.398 184 V HA 0.576 4.721 4.120 0.042 0.000 0.286 184 V C -1.129 174.585 176.094 -0.634 0.000 1.026 184 V CA -0.347 61.706 62.300 -0.412 0.000 0.868 184 V CB 0.457 32.040 31.823 -0.400 0.000 0.982 184 V HN 0.351 nan 8.190 nan 0.000 0.443 185 F N 3.576 123.246 119.950 -0.467 0.000 2.561 185 F HA 0.816 5.369 4.527 0.043 0.000 0.321 185 F C -0.385 175.094 175.800 -0.534 0.000 1.065 185 F CA -0.953 56.859 58.000 -0.313 0.000 0.934 185 F CB 1.752 40.691 39.000 -0.101 0.000 1.215 185 F HN 0.285 nan 8.300 nan 0.000 0.471 186 F N -0.738 119.330 119.950 0.196 0.000 2.579 186 F HA 0.468 5.022 4.527 0.044 0.000 0.324 186 F C 0.738 176.639 175.800 0.170 0.000 1.058 186 F CA -0.758 57.318 58.000 0.127 0.000 0.944 186 F CB 0.919 39.932 39.000 0.021 0.000 1.245 186 F HN 0.455 nan 8.300 nan 0.000 0.477 187 C N 0.261 119.736 119.300 0.292 0.000 2.543 187 C HA 0.028 4.513 4.460 0.042 0.000 0.281 187 C C 0.556 175.686 174.990 0.233 0.000 1.276 187 C CA 0.380 59.518 59.018 0.199 0.000 1.700 187 C CB -1.091 26.725 27.740 0.127 0.000 2.093 187 C HN 0.848 nan 8.230 nan 0.000 0.488 188 N N -0.321 118.520 118.700 0.236 0.000 2.335 188 N HA 0.465 5.230 4.740 0.042 0.000 0.304 188 N C 0.190 175.760 175.510 0.100 0.000 1.135 188 N CA -0.689 52.476 53.050 0.192 0.000 0.817 188 N CB 1.114 39.666 38.487 0.107 0.000 1.294 188 N HN 0.003 nan 8.380 nan 0.000 0.497 189 L N 0.200 121.418 121.223 -0.008 0.000 2.042 189 L HA -0.086 4.280 4.340 0.042 0.000 0.210 189 L C 0.964 177.762 176.870 -0.119 0.000 1.076 189 L CA 1.312 56.006 54.840 -0.244 0.000 0.749 189 L CB -0.264 41.626 42.059 -0.282 0.000 0.893 189 L HN 0.618 nan 8.230 nan 0.000 0.432 190 M N 0.368 120.021 119.600 0.088 0.000 3.689 190 M HA -0.077 4.428 4.480 0.042 0.000 0.176 190 M C -0.005 176.339 176.300 0.074 0.000 1.696 190 M CA 0.791 56.219 55.300 0.214 0.000 1.766 190 M CB -0.268 32.447 32.600 0.192 0.000 1.235 190 M HN 0.147 nan 8.290 nan 0.000 0.526 191 D N -1.209 119.151 120.400 -0.067 0.000 1.422 191 D HA -0.108 4.557 4.640 0.042 0.000 0.858 191 D C 1.049 177.126 176.300 -0.373 0.000 0.332 191 D CA 0.373 54.339 54.000 -0.056 0.000 1.358 191 D CB -0.701 40.143 40.800 0.073 0.000 1.120 191 D HN 0.419 nan 8.370 nan 0.000 0.376 192 M N 1.235 120.373 119.600 -0.770 0.000 2.086 192 M HA -0.108 4.397 4.480 0.042 0.000 0.261 192 M C 1.694 177.589 176.300 -0.675 0.000 1.067 192 M CA 1.676 56.073 55.300 -1.505 0.000 1.116 192 M CB 0.014 31.902 32.600 -1.187 0.000 1.348 192 M HN 0.005 nan 8.290 nan 0.000 0.407 193 V N 0.961 120.544 119.914 -0.552 0.000 2.217 193 V HA -0.344 3.801 4.120 0.042 0.000 0.248 193 V C 2.261 178.164 176.094 -0.320 0.000 1.050 193 V CA 2.495 64.463 62.300 -0.552 0.000 1.007 193 V CB -1.069 30.222 31.823 -0.887 0.000 0.639 193 V HN 0.540 nan 8.190 nan 0.000 0.452 194 E N -0.366 119.732 120.200 -0.169 0.000 2.132 194 E HA -0.313 4.062 4.350 0.042 0.000 0.218 194 E C 2.160 178.710 176.600 -0.084 0.000 1.058 194 E CA 2.156 58.511 56.400 -0.075 0.000 0.882 194 E CB -0.691 28.999 29.700 -0.016 0.000 0.774 194 E HN 0.757 nan 8.360 nan 0.000 0.467 195 H N -0.572 118.367 119.070 -0.219 0.000 2.255 195 H HA -0.228 4.353 4.556 0.042 0.000 0.290 195 H C 1.737 176.884 175.328 -0.301 0.000 1.087 195 H CA 2.300 58.200 56.048 -0.245 0.000 1.213 195 H CB -0.937 28.684 29.762 -0.234 0.000 1.349 195 H HN 0.349 nan 8.280 nan 0.000 0.487 196 Y N 0.593 120.942 120.300 0.080 0.000 2.680 196 Y HA -0.020 4.559 4.550 0.048 0.000 0.303 196 Y C 2.841 178.618 175.900 -0.205 0.000 1.166 196 Y CA 0.830 58.888 58.100 -0.071 0.000 1.344 196 Y CB 0.023 38.342 38.460 -0.235 0.000 1.002 196 Y HN 0.164 nan 8.280 nan 0.000 0.537 197 S N -0.772 114.866 115.700 -0.104 0.000 2.478 197 S HA -0.029 4.466 4.470 0.042 0.000 0.222 197 S C 1.606 176.158 174.600 -0.079 0.000 1.008 197 S CA 0.648 58.791 58.200 -0.095 0.000 0.928 197 S CB 0.095 63.254 63.200 -0.068 0.000 0.781 197 S HN 0.411 nan 8.310 nan 0.000 0.518 198 K N 0.638 120.962 120.400 -0.125 0.000 2.360 198 K HA 0.217 4.562 4.320 0.042 0.000 0.196 198 K C -0.355 176.164 176.600 -0.135 0.000 1.049 198 K CA 0.151 56.365 56.287 -0.121 0.000 1.049 198 K CB 0.545 32.968 32.500 -0.129 0.000 0.881 198 K HN 0.106 nan 8.250 nan 0.000 0.542 199 D N 0.477 120.777 120.400 -0.167 0.000 2.890 199 D HA 0.065 4.731 4.640 0.042 0.000 0.233 199 D C 0.252 176.517 176.300 -0.059 0.000 1.306 199 D CA -0.642 53.276 54.000 -0.136 0.000 0.929 199 D CB 1.293 41.966 40.800 -0.211 0.000 1.512 199 D HN 0.005 nan 8.370 nan 0.000 0.568 200 K N 2.537 122.925 120.400 -0.021 0.000 2.078 200 K HA 0.211 4.556 4.320 0.042 0.000 0.203 200 K C 1.218 177.862 176.600 0.075 0.000 1.043 200 K CA 0.351 56.657 56.287 0.032 0.000 0.960 200 K CB -0.593 31.874 32.500 -0.056 0.000 0.761 200 K HN 0.392 nan 8.250 nan 0.000 0.448 201 G N 0.960 109.764 108.800 0.006 0.000 2.939 201 G HA2 0.098 4.083 3.960 0.042 0.000 0.321 201 G HA3 0.098 4.083 3.960 0.042 0.000 0.321 201 G C 0.621 175.537 174.900 0.027 0.000 0.238 201 G CA 0.484 45.582 45.100 -0.003 0.000 1.216 201 G HN 0.989 nan 8.290 nan 0.000 0.236 202 A N 1.623 124.419 122.820 -0.039 0.000 3.332 202 A HA -0.032 4.314 4.320 0.042 0.000 0.195 202 A C 0.546 177.970 177.584 -0.267 0.000 0.914 202 A CA 0.880 52.870 52.037 -0.079 0.000 2.116 202 A CB -1.271 17.935 19.000 0.342 0.000 0.584 202 A HN 1.447 nan 8.150 nan 0.000 0.540 203 I N -0.164 120.219 120.570 -0.312 0.000 3.133 203 I HA 0.459 4.654 4.170 0.042 0.000 0.311 203 I C 1.964 177.945 176.117 -0.226 0.000 1.072 203 I CA -0.577 60.414 61.300 -0.514 0.000 1.015 203 I CB 1.286 38.903 38.000 -0.639 0.000 1.233 203 I HN 0.704 nan 8.210 nan 0.000 0.473 204 C N -1.378 117.858 119.300 -0.108 0.000 2.419 204 C HA 0.099 4.585 4.460 0.042 0.000 0.281 204 C C 0.971 175.583 174.990 -0.629 0.000 1.336 204 C CA 0.461 59.323 59.018 -0.259 0.000 1.770 204 C CB -1.597 26.062 27.740 -0.135 0.000 1.929 204 C HN 0.828 nan 8.230 nan 0.000 0.509 205 T N -0.227 114.034 114.554 -0.488 0.000 2.840 205 T HA 0.357 4.732 4.350 0.042 0.000 0.317 205 T C -1.388 173.183 174.700 -0.214 0.000 1.401 205 T CA -0.667 61.126 62.100 -0.512 0.000 1.028 205 T CB 1.512 69.938 68.868 -0.736 0.000 1.317 205 T HN 0.572 nan 8.240 nan 0.000 0.495 206 K N 2.702 123.025 120.400 -0.128 0.000 2.258 206 K HA 0.481 4.826 4.320 0.042 0.000 0.284 206 K C -0.317 176.252 176.600 -0.050 0.000 1.051 206 K CA -0.610 55.636 56.287 -0.068 0.000 0.923 206 K CB 0.491 32.969 32.500 -0.036 0.000 1.046 206 K HN 0.496 nan 8.250 nan 0.000 0.474 207 L N 4.492 125.646 121.223 -0.114 0.000 2.490 207 L HA -0.031 4.334 4.340 0.042 0.000 0.274 207 L C 0.697 177.600 176.870 0.054 0.000 1.201 207 L CA -0.121 54.622 54.840 -0.162 0.000 0.869 207 L CB 1.027 42.674 42.059 -0.686 0.000 1.123 207 L HN 0.725 nan 8.230 nan 0.000 0.484 208 V N 2.715 122.787 119.914 0.264 0.000 4.213 208 V HA 0.174 4.320 4.120 0.042 0.000 0.179 208 V C 0.576 176.824 176.094 0.256 0.000 1.148 208 V CA -0.219 62.212 62.300 0.218 0.000 1.346 208 V CB 0.278 32.185 31.823 0.140 0.000 1.703 208 V HN 0.654 nan 8.190 nan 0.000 0.525 209 R N 2.533 123.128 120.500 0.158 0.000 2.265 209 R HA 0.318 4.683 4.340 0.042 0.000 0.314 209 R C -2.618 173.559 176.300 -0.204 0.000 1.053 209 R CA -1.749 54.374 56.100 0.039 0.000 0.931 209 R CB 1.227 31.538 30.300 0.020 0.000 1.024 209 R HN 0.310 nan 8.270 nan 0.000 0.457 210 P HA 0.124 nan 4.420 nan 0.000 0.281 210 P C -1.155 176.002 177.300 -0.238 0.000 1.252 210 P CA -0.523 62.229 63.100 -0.580 0.000 0.778 210 P CB 1.009 32.671 31.700 -0.062 0.000 0.895 211 K N 3.746 124.023 120.400 -0.204 0.000 2.270 211 K HA 0.317 4.662 4.320 0.042 0.000 0.276 211 K C 0.234 176.917 176.600 0.139 0.000 1.023 211 K CA -0.262 56.005 56.287 -0.033 0.000 0.955 211 K CB 0.392 32.862 32.500 -0.050 0.000 0.975 211 K HN 0.575 nan 8.250 nan 0.000 0.471 212 R N 1.254 121.817 120.500 0.104 0.000 2.584 212 R HA 0.675 5.041 4.340 0.042 0.000 0.276 212 R C -1.219 175.066 176.300 -0.024 0.000 1.046 212 R CA -0.934 55.196 56.100 0.050 0.000 0.906 212 R CB 1.360 31.663 30.300 0.005 0.000 1.215 212 R HN 0.558 nan 8.270 nan 0.000 0.449 213 K N 0.000 120.314 120.400 -0.143 0.000 2.780 213 K HA 0.000 4.345 4.320 0.042 0.000 0.191 213 K CA 0.000 56.188 56.287 -0.165 0.000 0.838 213 K CB 0.000 32.448 32.500 -0.086 0.000 1.064 213 K HN 0.000 nan 8.250 nan 0.000 0.543