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 3lbl_1_A DATA FIRST_RESID 17 DATA SEQUENCE MQIPASEQET LVRPKPLLLK LLKSVGAQKD TYTMKEVLFY LGQYIMTKRL DATA SEQUENCE YDEKQQHIVY CSNDLLGDLF GVPSFSVKEH RKIYTMIYRN LVVV 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 17 M HA 0.000 nan 4.480 nan 0.000 0.227 17 M C 0.000 176.275 176.300 -0.042 0.000 1.140 17 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 17 M CB 0.000 32.579 32.600 -0.036 0.000 1.302 18 Q N 4.564 124.333 119.800 -0.052 0.000 2.322 18 Q HA 0.628 4.983 4.340 0.025 0.000 0.265 18 Q C -1.115 174.837 176.000 -0.080 0.000 0.985 18 Q CA -0.560 55.213 55.803 -0.049 0.000 0.849 18 Q CB 2.651 31.365 28.738 -0.040 0.000 1.274 18 Q HN 0.641 nan 8.270 nan 0.000 0.449 19 I N 5.163 125.672 120.570 -0.101 0.000 2.315 19 I HA 0.274 4.459 4.170 0.025 0.000 0.291 19 I C -1.701 174.366 176.117 -0.083 0.000 1.006 19 I CA -1.966 59.243 61.300 -0.152 0.000 1.265 19 I CB 0.870 38.704 38.000 -0.277 0.000 1.387 19 I HN 0.390 nan 8.210 nan 0.000 0.475 20 P HA 0.145 nan 4.420 nan 0.000 0.272 20 P C 0.470 177.759 177.300 -0.019 0.000 1.223 20 P CA -0.369 62.712 63.100 -0.032 0.000 0.784 20 P CB 1.213 32.899 31.700 -0.023 0.000 0.923 21 A N 2.445 125.259 122.820 -0.009 0.000 1.940 21 A HA -0.201 4.134 4.320 0.025 0.000 0.219 21 A C 2.245 179.836 177.584 0.011 0.000 1.176 21 A CA 2.235 54.272 52.037 0.000 0.000 0.631 21 A CB -1.551 17.448 19.000 -0.000 0.000 0.814 21 A HN 0.708 nan 8.150 nan 0.000 0.446 22 S N 0.053 115.760 115.700 0.012 0.000 2.419 22 S HA -0.217 4.269 4.470 0.025 0.000 0.233 22 S C 1.705 176.329 174.600 0.040 0.000 1.016 22 S CA 1.571 59.784 58.200 0.021 0.000 0.974 22 S CB -0.340 62.870 63.200 0.017 0.000 0.786 22 S HN 0.637 nan 8.310 nan 0.000 0.492 23 E N 1.846 122.073 120.200 0.045 0.000 2.204 23 E HA -0.133 4.233 4.350 0.025 0.000 0.194 23 E C 2.054 178.726 176.600 0.120 0.000 0.989 23 E CA 1.239 57.693 56.400 0.091 0.000 0.824 23 E CB -0.642 29.108 29.700 0.083 0.000 0.756 23 E HN 0.747 nan 8.360 nan 0.000 0.477 24 Q N -0.272 119.576 119.800 0.081 0.000 2.291 24 Q HA -0.133 4.223 4.340 0.025 0.000 0.206 24 Q C 0.914 176.958 176.000 0.074 0.000 0.976 24 Q CA 1.205 57.056 55.803 0.081 0.000 0.875 24 Q CB 0.080 28.845 28.738 0.045 0.000 0.927 24 Q HN 0.292 nan 8.270 nan 0.000 0.450 25 E N 0.017 120.255 120.200 0.064 0.000 2.474 25 E HA 0.075 4.440 4.350 0.025 0.000 0.195 25 E C 0.026 176.666 176.600 0.066 0.000 1.039 25 E CA 0.136 56.569 56.400 0.054 0.000 0.881 25 E CB 0.341 30.062 29.700 0.036 0.000 0.970 25 E HN 0.095 nan 8.360 nan 0.000 0.486 26 T N 2.089 116.698 114.554 0.092 0.000 2.902 26 T HA 0.135 4.500 4.350 0.025 0.000 0.301 26 T C 0.582 175.334 174.700 0.086 0.000 1.012 26 T CA 0.190 62.352 62.100 0.103 0.000 1.151 26 T CB 0.390 69.357 68.868 0.165 0.000 0.946 26 T HN 0.012 nan 8.240 nan 0.000 0.542 27 L N 4.627 125.891 121.223 0.068 0.000 2.276 27 L HA 0.648 5.003 4.340 0.025 0.000 0.286 27 L C 0.200 177.097 176.870 0.044 0.000 1.061 27 L CA -0.723 54.150 54.840 0.054 0.000 0.807 27 L CB 0.922 43.004 42.059 0.038 0.000 1.177 27 L HN 0.439 nan 8.230 nan 0.000 0.429 28 V N 0.900 120.840 119.914 0.044 0.000 3.078 28 V HA 0.634 4.769 4.120 0.025 0.000 0.311 28 V C -0.683 175.443 176.094 0.054 0.000 1.138 28 V CA -1.045 61.259 62.300 0.006 0.000 1.007 28 V CB 2.229 33.994 31.823 -0.098 0.000 1.045 28 V HN 0.710 nan 8.190 nan 0.000 0.432 29 R N 2.889 123.402 120.500 0.022 0.000 2.337 29 R HA 0.519 4.874 4.340 0.025 0.000 0.319 29 R C -2.799 173.507 176.300 0.010 0.000 0.954 29 R CA -1.763 54.367 56.100 0.050 0.000 0.840 29 R CB 2.133 32.450 30.300 0.027 0.000 1.164 29 R HN 0.621 nan 8.270 nan 0.000 0.472 30 P HA 0.050 nan 4.420 nan 0.000 0.271 30 P C -0.646 176.632 177.300 -0.037 0.000 1.218 30 P CA -0.148 62.920 63.100 -0.054 0.000 0.780 30 P CB 1.022 32.659 31.700 -0.105 0.000 0.901 31 K N 3.132 123.499 120.400 -0.055 0.000 2.149 31 K HA 0.137 4.472 4.320 0.025 0.000 0.245 31 K C -1.515 175.060 176.600 -0.043 0.000 1.024 31 K CA -1.390 54.873 56.287 -0.039 0.000 0.899 31 K CB -0.447 32.031 32.500 -0.038 0.000 1.038 31 K HN 0.247 nan 8.250 nan 0.000 0.496 32 P HA -0.181 nan 4.420 nan 0.000 0.215 32 P C 1.149 178.418 177.300 -0.051 0.000 1.153 32 P CA 0.906 63.986 63.100 -0.033 0.000 0.853 32 P CB 0.177 31.863 31.700 -0.023 0.000 0.788 33 L N -0.967 120.223 121.223 -0.056 0.000 2.056 33 L HA -0.083 4.272 4.340 0.025 0.000 0.207 33 L C 2.105 178.905 176.870 -0.117 0.000 1.078 33 L CA 1.599 56.394 54.840 -0.075 0.000 0.749 33 L CB -1.516 40.504 42.059 -0.064 0.000 0.901 33 L HN -0.131 nan 8.230 nan 0.000 0.433 34 L N -0.957 120.195 121.223 -0.118 0.000 2.046 34 L HA -0.190 4.165 4.340 0.025 0.000 0.208 34 L C 2.337 179.096 176.870 -0.184 0.000 1.077 34 L CA 1.734 56.475 54.840 -0.164 0.000 0.747 34 L CB -0.792 41.179 42.059 -0.146 0.000 0.896 34 L HN 0.322 nan 8.230 nan 0.000 0.432 35 L N -0.303 120.839 121.223 -0.134 0.000 2.012 35 L HA -0.305 4.050 4.340 0.025 0.000 0.210 35 L C 2.692 179.498 176.870 -0.107 0.000 1.073 35 L CA 2.181 56.955 54.840 -0.110 0.000 0.748 35 L CB -0.428 41.608 42.059 -0.039 0.000 0.891 35 L HN 0.462 nan 8.230 nan 0.000 0.431 36 K N -0.049 120.293 120.400 -0.096 0.000 2.044 36 K HA -0.226 4.109 4.320 0.025 0.000 0.210 36 K C 2.117 178.646 176.600 -0.119 0.000 1.049 36 K CA 1.528 57.764 56.287 -0.085 0.000 0.927 36 K CB -0.113 32.344 32.500 -0.072 0.000 0.713 36 K HN 0.334 nan 8.250 nan 0.000 0.443 37 L N 0.822 121.926 121.223 -0.199 0.000 2.056 37 L HA -0.183 4.173 4.340 0.025 0.000 0.207 37 L C 2.476 179.196 176.870 -0.250 0.000 1.078 37 L CA 1.046 55.695 54.840 -0.318 0.000 0.749 37 L CB -0.440 41.288 42.059 -0.552 0.000 0.901 37 L HN 0.284 nan 8.230 nan 0.000 0.433 38 L N -0.204 120.873 121.223 -0.244 0.000 2.083 38 L HA -0.230 4.125 4.340 0.025 0.000 0.209 38 L C 2.441 179.185 176.870 -0.209 0.000 1.083 38 L CA 1.358 56.043 54.840 -0.258 0.000 0.752 38 L CB -0.433 41.391 42.059 -0.392 0.000 0.899 38 L HN 0.219 nan 8.230 nan 0.000 0.433 39 K N -0.220 120.103 120.400 -0.129 0.000 2.362 39 K HA -0.097 4.238 4.320 0.025 0.000 0.200 39 K C 2.089 178.657 176.600 -0.052 0.000 1.046 39 K CA 1.288 57.530 56.287 -0.076 0.000 0.952 39 K CB -0.056 32.421 32.500 -0.039 0.000 0.753 39 K HN 0.351 nan 8.250 nan 0.000 0.466 40 S N -0.497 115.185 115.700 -0.029 0.000 2.558 40 S HA -0.023 4.463 4.470 0.025 0.000 0.217 40 S C 1.595 176.216 174.600 0.035 0.000 0.975 40 S CA 0.507 58.726 58.200 0.032 0.000 0.912 40 S CB 0.129 63.399 63.200 0.117 0.000 0.776 40 S HN 0.131 nan 8.310 nan 0.000 0.526 41 V N -3.382 116.520 119.914 -0.019 0.000 3.480 41 V HA 0.647 4.783 4.120 0.025 0.000 0.263 41 V C 0.795 176.812 176.094 -0.129 0.000 1.442 41 V CA 0.196 62.491 62.300 -0.009 0.000 1.053 41 V CB -0.079 31.794 31.823 0.084 0.000 0.846 41 V HN 0.479 nan 8.190 nan 0.000 0.440 42 G N -0.204 108.371 108.800 -0.375 0.000 2.733 42 G HA2 0.708 4.683 3.960 0.025 0.000 0.288 42 G HA3 0.708 4.683 3.960 0.025 0.000 0.288 42 G C -0.602 174.159 174.900 -0.232 0.000 1.373 42 G CA -0.398 44.379 45.100 -0.538 0.000 0.895 42 G HN 0.697 nan 8.290 nan 0.000 0.479 43 A N -0.172 122.586 122.820 -0.103 0.000 2.477 43 A HA 0.467 4.802 4.320 0.025 0.000 0.246 43 A C 0.627 178.225 177.584 0.023 0.000 1.078 43 A CA 0.001 52.026 52.037 -0.020 0.000 0.770 43 A CB 0.246 19.251 19.000 0.007 0.000 1.011 43 A HN 0.744 nan 8.150 nan 0.000 0.494 44 Q N 1.609 121.424 119.800 0.025 0.000 2.289 44 Q HA 0.333 4.688 4.340 0.025 0.000 0.273 44 Q C -0.249 175.742 176.000 -0.015 0.000 1.029 44 Q CA 0.373 56.216 55.803 0.067 0.000 0.896 44 Q CB 0.305 29.062 28.738 0.033 0.000 1.182 44 Q HN 0.704 nan 8.270 nan 0.000 0.385 45 K N 2.459 122.800 120.400 -0.098 0.000 2.522 45 K HA 0.313 4.648 4.320 0.025 0.000 0.275 45 K C -0.717 175.746 176.600 -0.227 0.000 1.006 45 K CA -0.946 55.191 56.287 -0.250 0.000 0.890 45 K CB 0.912 33.176 32.500 -0.393 0.000 1.475 45 K HN 0.294 nan 8.250 nan 0.000 0.441 46 D N 0.697 121.000 120.400 -0.162 0.000 2.144 46 D HA -0.032 4.623 4.640 0.025 0.000 0.200 46 D C -0.078 176.176 176.300 -0.076 0.000 0.978 46 D CA 1.448 55.401 54.000 -0.079 0.000 0.833 46 D CB 0.168 40.933 40.800 -0.059 0.000 0.961 46 D HN 0.518 nan 8.370 nan 0.000 0.470 47 T N -0.609 113.838 114.554 -0.180 0.000 2.909 47 T HA 0.483 4.849 4.350 0.025 0.000 0.299 47 T C -0.981 173.560 174.700 -0.266 0.000 1.073 47 T CA -0.619 61.419 62.100 -0.103 0.000 0.999 47 T CB 1.809 70.645 68.868 -0.053 0.000 1.098 47 T HN -0.184 nan 8.240 nan 0.000 0.477 48 Y N 0.683 120.994 120.300 0.018 0.000 2.570 48 Y HA 0.586 5.152 4.550 0.026 0.000 0.345 48 Y C 1.062 176.978 175.900 0.027 0.000 1.014 48 Y CA -1.020 57.107 58.100 0.044 0.000 1.063 48 Y CB 1.624 40.124 38.460 0.066 0.000 1.272 48 Y HN 0.720 nan 8.280 nan 0.000 0.477 49 T N -1.510 113.165 114.554 0.203 0.000 2.874 49 T HA 0.185 4.550 4.350 0.025 0.000 0.281 49 T C 1.021 175.795 174.700 0.124 0.000 0.994 49 T CA -0.818 61.357 62.100 0.126 0.000 1.015 49 T CB 0.767 69.686 68.868 0.085 0.000 1.028 49 T HN 0.554 nan 8.240 nan 0.000 0.523 50 M N 0.378 120.037 119.600 0.098 0.000 2.229 50 M HA 0.017 4.512 4.480 0.025 0.000 0.264 50 M C 2.174 178.537 176.300 0.104 0.000 1.063 50 M CA 1.450 56.809 55.300 0.097 0.000 1.114 50 M CB -1.367 31.341 32.600 0.180 0.000 1.387 50 M HN 0.874 nan 8.290 nan 0.000 0.420 51 K N 0.745 121.197 120.400 0.087 0.000 2.032 51 K HA -0.202 4.133 4.320 0.025 0.000 0.209 51 K C 1.751 178.369 176.600 0.030 0.000 1.048 51 K CA 1.780 58.099 56.287 0.053 0.000 0.927 51 K CB 0.036 32.547 32.500 0.018 0.000 0.712 51 K HN 0.373 nan 8.250 nan 0.000 0.441 52 E N -0.082 120.139 120.200 0.035 0.000 2.051 52 E HA -0.173 4.192 4.350 0.025 0.000 0.192 52 E C 2.034 178.662 176.600 0.047 0.000 0.991 52 E CA 1.501 57.895 56.400 -0.009 0.000 0.799 52 E CB -0.008 29.851 29.700 0.264 0.000 0.748 52 E HN 0.103 nan 8.360 nan 0.000 0.449 53 V N 1.648 121.616 119.914 0.091 0.000 2.287 53 V HA -0.259 3.877 4.120 0.025 0.000 0.248 53 V C 2.291 178.410 176.094 0.041 0.000 1.053 53 V CA 1.308 63.624 62.300 0.026 0.000 1.027 53 V CB -0.388 31.397 31.823 -0.064 0.000 0.646 53 V HN 0.319 nan 8.190 nan 0.000 0.447 54 L N -1.189 120.070 121.223 0.060 0.000 2.093 54 L HA -0.144 4.212 4.340 0.025 0.000 0.208 54 L C 2.340 179.247 176.870 0.062 0.000 1.085 54 L CA 2.140 57.024 54.840 0.073 0.000 0.755 54 L CB -1.158 40.965 42.059 0.107 0.000 0.904 54 L HN 0.437 nan 8.230 nan 0.000 0.435 55 F N -0.017 119.877 119.950 -0.094 0.000 2.113 55 F HA -0.266 4.277 4.527 0.026 0.000 0.297 55 F C 2.499 178.256 175.800 -0.073 0.000 1.103 55 F CA 1.481 59.397 58.000 -0.140 0.000 1.248 55 F CB -0.426 38.399 39.000 -0.291 0.000 0.999 55 F HN -0.017 nan 8.300 nan 0.000 0.475 56 Y N 0.534 120.831 120.300 -0.005 0.000 2.200 56 Y HA -0.148 4.417 4.550 0.025 0.000 0.290 56 Y C 2.418 178.242 175.900 -0.128 0.000 1.137 56 Y CA 1.325 59.363 58.100 -0.105 0.000 1.163 56 Y CB -1.153 37.313 38.460 0.011 0.000 0.988 56 Y HN 0.075 nan 8.280 nan 0.000 0.518 57 L N -1.020 120.234 121.223 0.051 0.000 2.083 57 L HA -0.172 4.183 4.340 0.025 0.000 0.209 57 L C 2.644 179.538 176.870 0.040 0.000 1.083 57 L CA 1.390 56.243 54.840 0.021 0.000 0.752 57 L CB -1.070 40.996 42.059 0.013 0.000 0.899 57 L HN 0.313 nan 8.230 nan 0.000 0.433 58 G N -0.982 107.792 108.800 -0.042 0.000 2.418 58 G HA2 -0.329 3.647 3.960 0.025 0.000 0.217 58 G HA3 -0.329 3.647 3.960 0.025 0.000 0.217 58 G C 1.509 176.334 174.900 -0.126 0.000 1.158 58 G CA 0.656 45.709 45.100 -0.079 0.000 0.771 58 G HN 0.267 nan 8.290 nan 0.000 0.545 59 Q N -0.417 119.222 119.800 -0.267 0.000 2.124 59 Q HA -0.119 4.236 4.340 0.025 0.000 0.202 59 Q C 2.105 178.074 176.000 -0.052 0.000 0.977 59 Q CA 1.421 57.081 55.803 -0.239 0.000 0.850 59 Q CB -0.624 27.872 28.738 -0.402 0.000 0.901 59 Q HN 0.593 nan 8.270 nan 0.000 0.429 60 Y N -0.007 120.233 120.300 -0.101 0.000 2.128 60 Y HA -0.210 4.354 4.550 0.024 0.000 0.284 60 Y C 1.790 177.665 175.900 -0.043 0.000 1.154 60 Y CA 1.977 60.040 58.100 -0.061 0.000 1.149 60 Y CB -0.191 38.231 38.460 -0.063 0.000 0.976 60 Y HN 0.155 nan 8.280 nan 0.000 0.505 61 I N -0.639 120.004 120.570 0.123 0.000 2.208 61 I HA -0.366 3.819 4.170 0.025 0.000 0.245 61 I C 2.221 178.333 176.117 -0.009 0.000 1.097 61 I CA 1.254 62.591 61.300 0.062 0.000 1.363 61 I CB -0.330 37.732 38.000 0.102 0.000 1.051 61 I HN 0.327 nan 8.210 nan 0.000 0.413 62 M N 0.115 119.705 119.600 -0.016 0.000 2.156 62 M HA -0.118 4.377 4.480 0.025 0.000 0.264 62 M C 2.682 178.960 176.300 -0.036 0.000 1.067 62 M CA 2.241 57.541 55.300 0.001 0.000 1.131 62 M CB -1.671 30.929 32.600 -0.001 0.000 1.368 62 M HN 0.406 nan 8.290 nan 0.000 0.416 63 T N -1.234 113.272 114.554 -0.081 0.000 2.746 63 T HA -0.137 4.228 4.350 0.025 0.000 0.267 63 T C 1.673 176.298 174.700 -0.126 0.000 1.039 63 T CA 1.106 63.150 62.100 -0.093 0.000 1.142 63 T CB -0.345 68.462 68.868 -0.102 0.000 0.866 63 T HN 0.368 nan 8.240 nan 0.000 0.444 64 K N 0.744 121.019 120.400 -0.209 0.000 2.444 64 K HA 0.238 4.573 4.320 0.025 0.000 0.193 64 K C 0.184 176.717 176.600 -0.111 0.000 1.024 64 K CA -0.218 55.942 56.287 -0.212 0.000 1.077 64 K CB 0.086 32.350 32.500 -0.394 0.000 0.833 64 K HN 0.312 nan 8.250 nan 0.000 0.517 65 R N 0.489 120.953 120.500 -0.061 0.000 3.422 65 R HA -0.172 4.183 4.340 0.025 0.000 0.267 65 R C 0.513 176.822 176.300 0.016 0.000 1.074 65 R CA 0.126 56.220 56.100 -0.010 0.000 0.718 65 R CB -2.315 27.971 30.300 -0.024 0.000 1.157 65 R HN 0.246 nan 8.270 nan 0.000 0.440 66 L N -0.820 120.426 121.223 0.039 0.000 2.509 66 L HA 0.050 4.405 4.340 0.025 0.000 0.222 66 L C 0.908 177.869 176.870 0.152 0.000 1.123 66 L CA 0.358 55.247 54.840 0.081 0.000 0.856 66 L CB -0.064 42.035 42.059 0.068 0.000 0.985 66 L HN 0.199 nan 8.230 nan 0.000 0.456 67 Y N 0.732 121.032 120.300 -0.000 0.000 2.326 67 Y HA 0.179 4.742 4.550 0.022 0.000 0.337 67 Y C 0.320 176.233 175.900 0.022 0.000 1.023 67 Y CA -1.108 56.987 58.100 -0.008 0.000 1.143 67 Y CB 0.887 39.345 38.460 -0.004 0.000 1.183 67 Y HN -0.057 nan 8.280 nan 0.000 0.485 68 D N 3.596 123.804 120.400 -0.319 0.000 2.368 68 D HA 0.023 4.678 4.640 0.025 0.000 0.218 68 D C 1.379 177.372 176.300 -0.511 0.000 1.112 68 D CA 0.570 54.403 54.000 -0.279 0.000 0.834 68 D CB 0.176 41.002 40.800 0.044 0.000 0.953 68 D HN 0.801 nan 8.370 nan 0.000 0.505 69 E N 1.005 120.540 120.200 -1.108 0.000 4.094 69 E HA -0.466 3.899 4.350 0.025 0.000 0.198 69 E C 1.683 177.959 176.600 -0.540 0.000 1.264 69 E CA 3.491 59.377 56.400 -0.857 0.000 2.118 69 E CB -0.808 28.568 29.700 -0.541 0.000 1.899 69 E HN 0.293 nan 8.360 nan 0.000 0.268 70 K N 0.378 120.572 120.400 -0.343 0.000 2.439 70 K HA 0.024 4.359 4.320 0.025 0.000 0.197 70 K C 1.252 177.761 176.600 -0.152 0.000 1.041 70 K CA 1.511 57.662 56.287 -0.226 0.000 0.970 70 K CB -0.197 32.213 32.500 -0.149 0.000 0.773 70 K HN 0.367 nan 8.250 nan 0.000 0.479 71 Q N 0.680 120.405 119.800 -0.125 0.000 3.122 71 Q HA 0.136 4.491 4.340 0.025 0.000 0.360 71 Q C -0.809 175.190 176.000 -0.001 0.000 1.300 71 Q CA -0.093 55.704 55.803 -0.010 0.000 0.982 71 Q CB 0.268 29.078 28.738 0.120 0.000 1.534 71 Q HN 0.668 nan 8.270 nan 0.000 0.474 72 Q N -0.171 119.604 119.800 -0.041 0.000 2.475 72 Q HA -0.225 4.130 4.340 0.025 0.000 0.280 72 Q C -0.893 175.184 176.000 0.128 0.000 1.234 72 Q CA 0.570 56.399 55.803 0.044 0.000 0.873 72 Q CB -1.948 26.832 28.738 0.071 0.000 1.256 72 Q HN 0.766 nan 8.270 nan 0.000 0.475 73 H N -2.643 116.430 119.070 0.005 0.000 2.713 73 H HA -0.181 4.386 4.556 0.019 0.000 0.311 73 H C -0.364 175.050 175.328 0.142 0.000 1.175 73 H CA 1.198 57.313 56.048 0.111 0.000 1.143 73 H CB -1.232 28.636 29.762 0.177 0.000 1.434 73 H HN 0.410 nan 8.280 nan 0.000 0.418 74 I N 0.377 120.970 120.570 0.038 0.000 2.412 74 I HA 0.287 4.472 4.170 0.025 0.000 0.296 74 I C 0.329 176.287 176.117 -0.265 0.000 0.987 74 I CA -1.056 60.129 61.300 -0.192 0.000 1.180 74 I CB 1.742 39.480 38.000 -0.436 0.000 1.340 74 I HN -0.081 nan 8.210 nan 0.000 0.455 75 V N 6.758 126.373 119.914 -0.498 0.000 2.432 75 V HA 0.199 4.334 4.120 0.025 0.000 0.275 75 V C -0.765 174.955 176.094 -0.624 0.000 1.043 75 V CA -0.364 61.632 62.300 -0.507 0.000 0.925 75 V CB 0.716 31.998 31.823 -0.900 0.000 0.985 75 V HN 0.382 nan 8.190 nan 0.000 0.466 76 Y N 3.568 123.791 120.300 -0.129 0.000 2.331 76 Y HA 0.426 4.988 4.550 0.019 0.000 0.338 76 Y C 0.868 176.760 175.900 -0.014 0.000 0.976 76 Y CA -0.755 57.309 58.100 -0.060 0.000 1.137 76 Y CB 1.401 39.837 38.460 -0.039 0.000 1.172 76 Y HN 0.804 nan 8.280 nan 0.000 0.478 77 C N -1.953 117.438 119.300 0.152 0.000 3.486 77 C HA 0.193 4.668 4.460 0.025 0.000 0.264 77 C C 1.750 176.813 174.990 0.123 0.000 1.756 77 C CA -0.038 59.060 59.018 0.133 0.000 1.764 77 C CB -1.132 26.696 27.740 0.147 0.000 3.238 77 C HN 0.834 nan 8.230 nan 0.000 0.524 78 S N 2.534 118.314 115.700 0.133 0.000 2.419 78 S HA -0.190 4.295 4.470 0.025 0.000 0.233 78 S C 1.241 175.885 174.600 0.072 0.000 1.016 78 S CA 1.723 59.985 58.200 0.103 0.000 0.974 78 S CB -0.628 62.636 63.200 0.106 0.000 0.786 78 S HN 0.798 nan 8.310 nan 0.000 0.492 79 N N 0.939 119.679 118.700 0.066 0.000 2.273 79 N HA 0.222 4.977 4.740 0.025 0.000 0.231 79 N C -0.709 174.828 175.510 0.046 0.000 1.134 79 N CA -0.303 52.773 53.050 0.044 0.000 0.856 79 N CB -0.064 38.439 38.487 0.027 0.000 1.068 79 N HN 0.489 nan 8.380 nan 0.000 0.510 80 D N 0.025 120.462 120.400 0.061 0.000 2.661 80 D HA 0.218 4.873 4.640 0.025 0.000 0.228 80 D C 0.731 177.067 176.300 0.059 0.000 1.183 80 D CA -0.574 53.471 54.000 0.075 0.000 0.844 80 D CB 2.181 43.046 40.800 0.109 0.000 1.555 80 D HN -0.147 nan 8.370 nan 0.000 0.453 81 L N 1.952 123.210 121.223 0.058 0.000 2.191 81 L HA -0.169 4.187 4.340 0.025 0.000 0.212 81 L C 2.417 179.243 176.870 -0.074 0.000 1.103 81 L CA 0.608 55.446 54.840 -0.004 0.000 0.769 81 L CB -0.192 41.855 42.059 -0.020 0.000 0.908 81 L HN 0.458 nan 8.230 nan 0.000 0.438 82 L N 0.400 121.576 121.223 -0.078 0.000 2.081 82 L HA -0.136 4.219 4.340 0.025 0.000 0.212 82 L C 2.306 179.060 176.870 -0.192 0.000 1.080 82 L CA 2.121 56.816 54.840 -0.241 0.000 0.754 82 L CB -1.012 40.966 42.059 -0.136 0.000 0.893 82 L HN 0.135 nan 8.230 nan 0.000 0.433 83 G N -1.368 107.421 108.800 -0.017 0.000 2.422 83 G HA2 -0.235 3.740 3.960 0.025 0.000 0.218 83 G HA3 -0.235 3.740 3.960 0.025 0.000 0.218 83 G C 1.252 176.186 174.900 0.057 0.000 1.140 83 G CA 0.775 45.913 45.100 0.064 0.000 0.775 83 G HN 0.437 nan 8.290 nan 0.000 0.545 84 D N 0.159 120.568 120.400 0.015 0.000 2.144 84 D HA -0.063 4.592 4.640 0.025 0.000 0.200 84 D C 2.390 178.702 176.300 0.020 0.000 0.978 84 D CA 0.354 54.364 54.000 0.017 0.000 0.833 84 D CB -0.229 40.570 40.800 -0.002 0.000 0.961 84 D HN 0.220 nan 8.370 nan 0.000 0.470 85 L N -0.052 121.152 121.223 -0.032 0.000 2.017 85 L HA -0.146 4.209 4.340 0.025 0.000 0.208 85 L C 1.791 178.796 176.870 0.225 0.000 1.073 85 L CA 1.565 56.403 54.840 -0.004 0.000 0.745 85 L CB -0.321 41.615 42.059 -0.206 0.000 0.894 85 L HN -0.080 nan 8.230 nan 0.000 0.432 86 F N -0.315 119.615 119.950 -0.033 0.000 2.714 86 F HA 0.369 4.910 4.527 0.023 0.000 0.294 86 F C 1.974 177.763 175.800 -0.018 0.000 1.120 86 F CA 0.173 58.143 58.000 -0.049 0.000 1.398 86 F CB -0.999 37.961 39.000 -0.066 0.000 1.120 86 F HN 0.203 nan 8.300 nan 0.000 0.589 87 G N 1.242 110.157 108.800 0.191 0.000 2.179 87 G HA2 -0.163 3.812 3.960 0.025 0.000 0.257 87 G HA3 -0.163 3.812 3.960 0.025 0.000 0.257 87 G C 0.003 174.977 174.900 0.122 0.000 1.010 87 G CA 0.455 45.625 45.100 0.117 0.000 0.736 87 G HN 0.579 nan 8.290 nan 0.000 0.513 88 V N -3.985 116.035 119.914 0.176 0.000 2.962 88 V HA 0.915 5.050 4.120 0.025 0.000 0.313 88 V C -1.290 174.918 176.094 0.189 0.000 1.099 88 V CA -1.329 61.077 62.300 0.177 0.000 0.971 88 V CB 2.128 34.080 31.823 0.214 0.000 1.028 88 V HN -0.031 nan 8.190 nan 0.000 0.430 89 P HA 0.151 nan 4.420 nan 0.000 0.230 89 P C 0.349 177.743 177.300 0.157 0.000 1.168 89 P CA 1.025 64.215 63.100 0.150 0.000 0.793 89 P CB 0.456 32.233 31.700 0.128 0.000 0.851 90 S N -0.581 115.204 115.700 0.142 0.000 2.595 90 S HA 0.684 5.169 4.470 0.025 0.000 0.270 90 S C -1.216 173.461 174.600 0.128 0.000 1.145 90 S CA -0.887 57.304 58.200 -0.015 0.000 0.825 90 S CB 1.040 64.094 63.200 -0.243 0.000 1.107 90 S HN 0.110 nan 8.310 nan 0.000 0.461 91 F N -1.326 118.594 119.950 -0.050 0.000 2.654 91 F HA 0.833 5.373 4.527 0.021 0.000 0.308 91 F C -0.455 175.343 175.800 -0.003 0.000 1.108 91 F CA -0.867 57.134 58.000 0.001 0.000 0.957 91 F CB 1.313 40.354 39.000 0.068 0.000 1.309 91 F HN 0.732 nan 8.300 nan 0.000 0.446 92 S N 1.170 116.988 115.700 0.197 0.000 2.523 92 S HA 0.349 4.834 4.470 0.025 0.000 0.275 92 S C 1.023 175.808 174.600 0.309 0.000 1.281 92 S CA -0.154 58.141 58.200 0.157 0.000 1.050 92 S CB 1.177 64.453 63.200 0.127 0.000 0.937 92 S HN 1.476 nan 8.310 nan 0.000 0.492 93 V N 3.665 123.736 119.914 0.262 0.000 3.078 93 V HA 0.020 4.155 4.120 0.025 0.000 0.265 93 V C 1.690 177.952 176.094 0.279 0.000 1.122 93 V CA 1.241 63.720 62.300 0.298 0.000 1.141 93 V CB -0.886 31.030 31.823 0.154 0.000 0.735 93 V HN 0.870 nan 8.190 nan 0.000 0.498 94 K N 0.672 121.172 120.400 0.166 0.000 2.432 94 K HA 0.087 4.422 4.320 0.025 0.000 0.196 94 K C 0.620 177.253 176.600 0.054 0.000 1.038 94 K CA 0.563 56.869 56.287 0.031 0.000 0.986 94 K CB 0.016 32.486 32.500 -0.050 0.000 0.782 94 K HN 0.607 nan 8.250 nan 0.000 0.485 95 E N 1.286 121.583 120.200 0.161 0.000 1.979 95 E HA 0.033 4.398 4.350 0.025 0.000 0.285 95 E C 0.265 176.972 176.600 0.180 0.000 1.188 95 E CA -0.135 56.340 56.400 0.125 0.000 1.214 95 E CB 0.043 29.812 29.700 0.114 0.000 1.210 95 E HN 0.335 nan 8.360 nan 0.000 0.477 96 H N 0.678 119.748 119.070 -0.000 0.000 2.353 96 H HA -0.138 4.433 4.556 0.025 0.000 0.300 96 H C 2.296 177.615 175.328 -0.015 0.000 1.090 96 H CA 0.944 56.985 56.048 -0.012 0.000 1.327 96 H CB 0.372 30.106 29.762 -0.045 0.000 1.383 96 H HN 0.187 nan 8.280 nan 0.000 0.508 97 R N 1.240 121.799 120.500 0.098 0.000 2.075 97 R HA -0.127 4.228 4.340 0.025 0.000 0.232 97 R C 2.531 178.837 176.300 0.010 0.000 1.126 97 R CA 1.271 57.397 56.100 0.043 0.000 0.963 97 R CB 0.140 30.446 30.300 0.011 0.000 0.858 97 R HN -0.077 nan 8.270 nan 0.000 0.435 98 K N 0.228 120.617 120.400 -0.018 0.000 2.026 98 K HA -0.064 4.271 4.320 0.025 0.000 0.208 98 K C 2.069 178.544 176.600 -0.209 0.000 1.048 98 K CA 1.683 57.916 56.287 -0.090 0.000 0.929 98 K CB -0.630 31.830 32.500 -0.067 0.000 0.713 98 K HN 0.333 nan 8.250 nan 0.000 0.439 99 I N -0.909 119.538 120.570 -0.206 0.000 2.179 99 I HA -0.237 3.948 4.170 0.025 0.000 0.242 99 I C 2.340 178.290 176.117 -0.278 0.000 1.088 99 I CA 1.661 62.727 61.300 -0.389 0.000 1.357 99 I CB -0.334 37.526 38.000 -0.234 0.000 1.051 99 I HN 0.192 nan 8.210 nan 0.000 0.409 100 Y N 1.535 121.712 120.300 -0.205 0.000 2.224 100 Y HA -0.251 4.313 4.550 0.024 0.000 0.289 100 Y C 2.790 178.652 175.900 -0.064 0.000 1.146 100 Y CA 1.817 59.859 58.100 -0.097 0.000 1.182 100 Y CB -0.621 37.800 38.460 -0.064 0.000 0.983 100 Y HN 0.123 nan 8.280 nan 0.000 0.524 101 T N 0.111 114.636 114.554 -0.048 0.000 2.708 101 T HA -0.235 4.130 4.350 0.025 0.000 0.266 101 T C 2.033 176.627 174.700 -0.176 0.000 1.037 101 T CA 1.868 63.913 62.100 -0.092 0.000 1.146 101 T CB -0.312 68.504 68.868 -0.086 0.000 0.865 101 T HN 0.296 nan 8.240 nan 0.000 0.435 102 M N 0.239 119.622 119.600 -0.362 0.000 2.159 102 M HA -0.021 4.474 4.480 0.025 0.000 0.263 102 M C 2.215 178.250 176.300 -0.442 0.000 1.063 102 M CA 1.585 56.556 55.300 -0.549 0.000 1.110 102 M CB -0.587 31.312 32.600 -1.169 0.000 1.374 102 M HN 0.229 nan 8.290 nan 0.000 0.411 103 I N -1.388 118.930 120.570 -0.420 0.000 2.202 103 I HA -0.292 3.893 4.170 0.025 0.000 0.242 103 I C 2.155 178.152 176.117 -0.200 0.000 1.091 103 I CA 1.469 62.651 61.300 -0.196 0.000 1.368 103 I CB -0.451 37.410 38.000 -0.232 0.000 1.058 103 I HN 0.162 nan 8.210 nan 0.000 0.410 104 Y N 1.188 121.309 120.300 -0.299 0.000 2.333 104 Y HA -0.159 4.406 4.550 0.024 0.000 0.290 104 Y C 2.472 178.291 175.900 -0.134 0.000 1.144 104 Y CA 1.074 59.039 58.100 -0.225 0.000 1.228 104 Y CB -0.142 38.180 38.460 -0.231 0.000 0.985 104 Y HN 0.034 nan 8.280 nan 0.000 0.542 105 R N -0.067 120.428 120.500 -0.007 0.000 2.241 105 R HA -0.112 4.243 4.340 0.025 0.000 0.224 105 R C 0.480 176.762 176.300 -0.030 0.000 1.101 105 R CA 0.970 57.061 56.100 -0.014 0.000 0.995 105 R CB -0.961 29.323 30.300 -0.027 0.000 0.870 105 R HN 0.450 nan 8.270 nan 0.000 0.463 106 N N 0.039 118.705 118.700 -0.058 0.000 2.273 106 N HA 0.140 4.895 4.740 0.025 0.000 0.231 106 N C -0.725 174.723 175.510 -0.104 0.000 1.134 106 N CA -0.142 52.872 53.050 -0.059 0.000 0.856 106 N CB 0.422 38.892 38.487 -0.029 0.000 1.068 106 N HN 0.007 nan 8.380 nan 0.000 0.510 107 L N -4.455 116.688 121.223 -0.132 0.000 2.630 107 L HA 0.752 5.107 4.340 0.025 0.000 0.258 107 L C -1.161 175.643 176.870 -0.110 0.000 1.072 107 L CA -1.296 53.452 54.840 -0.153 0.000 0.885 107 L CB 1.009 42.908 42.059 -0.266 0.000 1.502 107 L HN -0.351 nan 8.230 nan 0.000 0.406 108 V N 0.746 120.612 119.914 -0.080 0.000 2.531 108 V HA 0.572 4.707 4.120 0.025 0.000 0.301 108 V C -0.140 175.942 176.094 -0.020 0.000 1.034 108 V CA -0.772 61.511 62.300 -0.028 0.000 0.865 108 V CB 1.865 33.683 31.823 -0.009 0.000 0.995 108 V HN 0.662 nan 8.190 nan 0.000 0.424 109 V N 5.698 125.626 119.914 0.024 0.000 2.637 109 V HA 0.167 4.302 4.120 0.025 0.000 0.296 109 V C 0.646 176.762 176.094 0.036 0.000 1.046 109 V CA 0.072 62.401 62.300 0.049 0.000 1.066 109 V CB 1.344 33.236 31.823 0.114 0.000 0.968 109 V HN 0.646 nan 8.190 nan 0.000 0.483 110 V N 0.000 119.933 119.914 0.032 0.000 2.409 110 V HA 0.000 4.135 4.120 0.025 0.000 0.244 110 V CA 0.000 62.315 62.300 0.025 0.000 1.235 110 V CB 0.000 31.836 31.823 0.021 0.000 1.184 110 V HN 0.000 nan 8.190 nan 0.000 0.556