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 1jhf_1_B DATA FIRST_RESID 75 DATA SEQUENCE GLPLVXXXXX XXXXXXXXXI EGHYQVDPSL FKPNADFLLR VSGMSMKDIG DATA SEQUENCE IMDGDLLAVH KTQDVRNGQV VVARIDDEVT VKRLKKQGNK VELLPENSEF DATA SEQUENCE KPIVVDLRQQ SFTIEGLAVG VIRNG 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 75 G HA2 0.000 nan 3.960 nan 0.000 0.244 75 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 75 G C 0.000 174.822 174.900 -0.130 0.000 0.946 75 G CA 0.000 45.134 45.100 0.057 0.000 0.502 76 L N 3.994 124.994 121.223 -0.372 0.000 2.356 76 L HA 0.608 4.948 4.340 -0.000 0.000 0.277 76 L C -2.173 174.521 176.870 -0.293 0.000 0.996 76 L CA -2.233 52.484 54.840 -0.205 0.000 0.822 76 L CB 3.520 45.557 42.059 -0.037 0.000 1.256 76 L HN 0.310 nan 8.230 nan 0.000 0.413 77 P HA 0.194 nan 4.420 nan 0.000 0.282 77 P C -1.166 176.243 177.300 0.182 0.000 1.249 77 P CA -0.537 62.640 63.100 0.128 0.000 0.806 77 P CB 2.066 33.894 31.700 0.213 0.000 0.984 78 L N 3.859 125.204 121.223 0.202 0.000 2.264 78 L HA 0.501 4.841 4.340 -0.000 0.000 0.289 78 L C -0.372 176.574 176.870 0.127 0.000 1.044 78 L CA -0.657 54.312 54.840 0.215 0.000 0.807 78 L CB 1.205 43.450 42.059 0.310 0.000 1.192 78 L HN 0.175 nan 8.230 nan 0.000 0.425 95 E N 2.585 122.804 120.200 0.032 0.000 2.434 95 E HA 0.551 4.901 4.350 -0.000 0.000 0.207 95 E C 0.718 177.333 176.600 0.026 0.000 0.929 95 E CA 0.194 56.611 56.400 0.030 0.000 1.001 95 E CB 1.425 31.150 29.700 0.041 0.000 1.016 95 E HN 0.772 nan 8.360 nan 0.000 0.502 96 G N -0.284 108.537 108.800 0.035 0.000 2.550 96 G HA2 0.348 4.308 3.960 -0.000 0.000 0.293 96 G HA3 0.348 4.308 3.960 -0.000 0.000 0.293 96 G C -2.064 172.822 174.900 -0.022 0.000 1.402 96 G CA -0.731 44.342 45.100 -0.044 0.000 0.784 96 G HN 0.073 nan 8.290 nan 0.000 0.482 97 H N -1.376 117.480 119.070 -0.357 0.000 2.865 97 H HA 0.673 5.229 4.556 -0.000 0.000 0.362 97 H C -1.796 173.243 175.328 -0.481 0.000 1.114 97 H CA -0.511 55.388 56.048 -0.248 0.000 1.208 97 H CB 1.657 31.347 29.762 -0.120 0.000 1.727 97 H HN 0.474 nan 8.280 nan 0.000 0.534 98 Y N 1.979 122.141 120.300 -0.231 0.000 2.425 98 Y HA 0.262 4.812 4.550 -0.000 0.000 0.344 98 Y C -0.376 175.466 175.900 -0.096 0.000 0.969 98 Y CA -1.089 56.955 58.100 -0.094 0.000 1.052 98 Y CB 2.018 40.440 38.460 -0.064 0.000 1.215 98 Y HN 0.469 nan 8.280 nan 0.000 0.451 99 Q N 3.229 123.110 119.800 0.135 0.000 2.678 99 Q HA 0.310 4.650 4.340 -0.000 0.000 0.222 99 Q C -1.031 175.030 176.000 0.102 0.000 1.281 99 Q CA -0.192 55.675 55.803 0.106 0.000 0.994 99 Q CB 0.307 29.103 28.738 0.097 0.000 1.452 99 Q HN 0.408 nan 8.270 nan 0.000 0.570 100 V N 1.607 121.581 119.914 0.100 0.000 2.525 100 V HA 0.105 4.225 4.120 -0.000 0.000 0.299 100 V C -0.139 176.023 176.094 0.113 0.000 1.034 100 V CA -1.181 61.184 62.300 0.107 0.000 0.863 100 V CB 2.179 34.089 31.823 0.144 0.000 0.999 100 V HN 0.424 nan 8.190 nan 0.000 0.423 101 D N 7.010 127.453 120.400 0.072 0.000 2.502 101 D HA 0.048 4.688 4.640 -0.000 0.000 0.249 101 D C -1.494 174.875 176.300 0.115 0.000 1.188 101 D CA -1.127 52.909 54.000 0.060 0.000 0.890 101 D CB 1.714 42.516 40.800 0.003 0.000 1.140 101 D HN 0.236 nan 8.370 nan 0.000 0.505 102 P HA -0.108 nan 4.420 nan 0.000 0.222 102 P C 0.915 178.347 177.300 0.221 0.000 1.147 102 P CA 0.953 64.189 63.100 0.227 0.000 0.790 102 P CB 0.105 31.891 31.700 0.142 0.000 0.780 103 S N -1.632 114.123 115.700 0.091 0.000 2.650 103 S HA 0.072 4.541 4.470 -0.000 0.000 0.219 103 S C 1.507 176.068 174.600 -0.064 0.000 0.960 103 S CA 0.200 58.420 58.200 0.033 0.000 0.925 103 S CB -1.260 61.949 63.200 0.014 0.000 0.775 103 S HN 0.108 nan 8.310 nan 0.000 0.525 104 L N -0.243 120.861 121.223 -0.198 0.000 2.478 104 L HA 0.305 4.645 4.340 -0.000 0.000 0.223 104 L C -0.190 176.303 176.870 -0.629 0.000 1.140 104 L CA 0.320 54.880 54.840 -0.466 0.000 0.842 104 L CB -0.217 41.428 42.059 -0.689 0.000 0.953 104 L HN 0.305 nan 8.230 nan 0.000 0.452 105 F N -0.336 119.591 119.950 -0.038 0.000 2.458 105 F HA 0.491 5.017 4.527 -0.000 0.000 0.330 105 F C 0.265 176.026 175.800 -0.065 0.000 1.082 105 F CA -0.912 57.057 58.000 -0.052 0.000 0.995 105 F CB 1.182 40.148 39.000 -0.056 0.000 1.170 105 F HN -0.321 nan 8.300 nan 0.000 0.478 106 K N 3.200 123.653 120.400 0.088 0.000 2.578 106 K HA 0.375 4.695 4.320 -0.000 0.000 0.250 106 K C -2.555 174.009 176.600 -0.059 0.000 0.955 106 K CA -1.678 54.602 56.287 -0.012 0.000 0.825 106 K CB 1.621 34.104 32.500 -0.028 0.000 1.151 106 K HN 0.386 nan 8.250 nan 0.000 0.432 107 P HA 0.126 nan 4.420 nan 0.000 0.271 107 P C -0.345 176.856 177.300 -0.166 0.000 1.244 107 P CA -0.448 62.465 63.100 -0.311 0.000 0.793 107 P CB 0.557 31.766 31.700 -0.818 0.000 0.984 108 N N -0.669 117.986 118.700 -0.074 0.000 2.479 108 N HA 0.233 4.973 4.740 -0.000 0.000 0.257 108 N C 0.074 175.686 175.510 0.171 0.000 1.232 108 N CA 0.019 53.131 53.050 0.103 0.000 0.920 108 N CB 0.156 38.713 38.487 0.116 0.000 1.105 108 N HN 0.517 nan 8.380 nan 0.000 0.444 109 A N 0.968 123.859 122.820 0.118 0.000 2.354 109 A HA 0.198 4.518 4.320 -0.000 0.000 0.269 109 A C 0.540 178.126 177.584 0.003 0.000 1.109 109 A CA -0.341 51.664 52.037 -0.052 0.000 0.800 109 A CB 0.399 19.218 19.000 -0.301 0.000 1.045 109 A HN 0.637 nan 8.150 nan 0.000 0.489 110 D N 0.249 120.614 120.400 -0.057 0.000 2.431 110 D HA 0.224 4.864 4.640 -0.000 0.000 0.227 110 D C -0.097 176.306 176.300 0.172 0.000 1.030 110 D CA 1.294 55.337 54.000 0.072 0.000 0.897 110 D CB 0.299 41.174 40.800 0.126 0.000 1.058 110 D HN 0.595 nan 8.370 nan 0.000 0.500 111 F N -0.842 119.076 119.950 -0.053 0.000 2.779 111 F HA 0.543 5.070 4.527 -0.000 0.000 0.316 111 F C -1.887 173.860 175.800 -0.089 0.000 1.164 111 F CA -1.363 56.606 58.000 -0.051 0.000 0.924 111 F CB 0.923 39.904 39.000 -0.032 0.000 1.348 111 F HN -0.402 nan 8.300 nan 0.000 0.467 112 L N 1.945 123.264 121.223 0.160 0.000 2.333 112 L HA 0.771 5.111 4.340 -0.000 0.000 0.269 112 L C -1.434 175.541 176.870 0.175 0.000 1.010 112 L CA -1.172 53.674 54.840 0.010 0.000 0.818 112 L CB 2.010 44.044 42.059 -0.042 0.000 1.306 112 L HN 0.706 nan 8.230 nan 0.000 0.430 113 L N 1.939 123.198 121.223 0.060 0.000 2.431 113 L HA 0.546 4.886 4.340 -0.000 0.000 0.266 113 L C -0.562 176.317 176.870 0.015 0.000 0.978 113 L CA -0.468 54.429 54.840 0.095 0.000 0.822 113 L CB 1.836 43.973 42.059 0.130 0.000 1.310 113 L HN 0.474 nan 8.230 nan 0.000 0.409 114 R N 3.124 123.638 120.500 0.024 0.000 2.267 114 R HA 0.553 4.893 4.340 -0.000 0.000 0.319 114 R C -1.326 174.972 176.300 -0.003 0.000 1.067 114 R CA -0.241 55.860 56.100 0.002 0.000 0.936 114 R CB 0.602 30.913 30.300 0.018 0.000 1.006 114 R HN 0.504 nan 8.270 nan 0.000 0.452 115 V N 4.014 123.916 119.914 -0.020 0.000 2.583 115 V HA 0.245 4.365 4.120 -0.000 0.000 0.287 115 V C 0.200 176.287 176.094 -0.012 0.000 1.051 115 V CA -0.107 62.179 62.300 -0.023 0.000 1.010 115 V CB 1.366 33.166 31.823 -0.039 0.000 0.988 115 V HN 0.832 nan 8.190 nan 0.000 0.478 116 S N 3.482 119.178 115.700 -0.007 0.000 2.478 116 S HA 0.791 5.261 4.470 -0.000 0.000 0.312 116 S C -0.041 174.564 174.600 0.009 0.000 1.094 116 S CA 0.426 58.630 58.200 0.007 0.000 1.081 116 S CB 0.799 64.010 63.200 0.018 0.000 1.007 116 S HN 1.965 nan 8.310 nan 0.000 0.475 117 G N 4.042 112.856 108.800 0.024 0.000 2.756 117 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.678 117 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.678 117 G C -0.018 174.877 174.900 -0.009 0.000 1.349 117 G CA -0.176 44.953 45.100 0.047 0.000 0.847 117 G HN 0.666 nan 8.290 nan 0.000 0.548 118 M N 1.571 121.176 119.600 0.008 0.000 2.560 118 M HA 0.150 4.630 4.480 -0.000 0.000 0.297 118 M C 2.305 178.400 176.300 -0.342 0.000 1.201 118 M CA 0.882 56.141 55.300 -0.070 0.000 0.973 118 M CB -0.219 32.416 32.600 0.059 0.000 1.401 118 M HN 1.001 nan 8.290 nan 0.000 0.497 119 S N 0.165 115.413 115.700 -0.753 0.000 2.442 119 S HA -0.060 4.410 4.470 -0.000 0.000 0.236 119 S C 1.366 175.649 174.600 -0.529 0.000 1.007 119 S CA 0.940 58.397 58.200 -1.238 0.000 0.965 119 S CB -0.060 62.454 63.200 -1.143 0.000 0.773 119 S HN 0.438 nan 8.310 nan 0.000 0.504 120 M N 1.343 120.762 119.600 -0.303 0.000 2.589 120 M HA 0.275 4.755 4.480 -0.000 0.000 0.344 120 M C 1.326 177.560 176.300 -0.110 0.000 1.168 120 M CA 0.031 55.228 55.300 -0.170 0.000 0.956 120 M CB 0.122 32.645 32.600 -0.129 0.000 1.370 120 M HN 0.599 nan 8.290 nan 0.000 0.518 121 K N -0.238 120.099 120.400 -0.105 0.000 2.147 121 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 121 K C 0.668 177.248 176.600 -0.034 0.000 1.049 121 K CA 1.606 57.860 56.287 -0.054 0.000 0.936 121 K CB -0.141 32.341 32.500 -0.030 0.000 0.722 121 K HN 0.045 nan 8.250 nan 0.000 0.446 122 D N 1.505 121.886 120.400 -0.033 0.000 2.309 122 D HA -0.096 4.543 4.640 -0.000 0.000 0.212 122 D C 1.569 177.858 176.300 -0.019 0.000 0.968 122 D CA 1.132 55.121 54.000 -0.018 0.000 0.882 122 D CB -0.009 40.784 40.800 -0.011 0.000 0.918 122 D HN 0.657 nan 8.370 nan 0.000 0.503 123 I N -4.806 115.747 120.570 -0.028 0.000 3.927 123 I HA 0.436 4.606 4.170 -0.000 0.000 0.332 123 I C 1.013 177.115 176.117 -0.024 0.000 1.485 123 I CA -0.123 61.163 61.300 -0.023 0.000 1.131 123 I CB 0.371 38.356 38.000 -0.025 0.000 1.092 123 I HN -0.080 nan 8.210 nan 0.000 0.410 124 G N 2.264 111.049 108.800 -0.025 0.000 2.136 124 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.242 124 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.242 124 G C -0.040 174.842 174.900 -0.030 0.000 0.989 124 G CA 0.082 45.168 45.100 -0.023 0.000 0.682 124 G HN 0.498 nan 8.290 nan 0.000 0.522 125 I N 2.026 122.571 120.570 -0.041 0.000 2.306 125 I HA 0.413 4.582 4.170 -0.000 0.000 0.288 125 I C 0.431 176.517 176.117 -0.052 0.000 1.036 125 I CA -0.588 60.683 61.300 -0.049 0.000 1.221 125 I CB 0.782 38.746 38.000 -0.060 0.000 1.385 125 I HN -0.010 nan 8.210 nan 0.000 0.472 126 M N 3.543 123.118 119.600 -0.041 0.000 2.654 126 M HA 0.340 4.820 4.480 -0.000 0.000 0.310 126 M C -0.335 175.948 176.300 -0.028 0.000 1.211 126 M CA -0.967 54.313 55.300 -0.032 0.000 0.947 126 M CB 0.929 33.517 32.600 -0.020 0.000 1.647 126 M HN 0.353 nan 8.290 nan 0.000 0.481 127 D N 0.448 120.838 120.400 -0.017 0.000 2.533 127 D HA 0.330 4.969 4.640 -0.000 0.000 0.236 127 D C 1.230 177.525 176.300 -0.008 0.000 1.137 127 D CA 2.268 56.263 54.000 -0.007 0.000 0.867 127 D CB 0.446 41.252 40.800 0.010 0.000 1.170 127 D HN 0.843 nan 8.370 nan 0.000 0.474 128 G N 2.946 111.740 108.800 -0.009 0.000 2.217 128 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.246 128 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.246 128 G C 0.185 175.070 174.900 -0.026 0.000 0.990 128 G CA 0.139 45.233 45.100 -0.010 0.000 0.627 128 G HN 0.637 nan 8.290 nan 0.000 0.522 129 D N 0.184 120.563 120.400 -0.035 0.000 2.357 129 D HA 0.519 5.159 4.640 -0.000 0.000 0.242 129 D C 0.865 177.123 176.300 -0.070 0.000 1.153 129 D CA 0.083 54.052 54.000 -0.052 0.000 0.918 129 D CB 0.697 41.466 40.800 -0.051 0.000 1.181 129 D HN 0.269 nan 8.370 nan 0.000 0.435 130 L N 1.865 123.026 121.223 -0.104 0.000 2.280 130 L HA 0.304 4.644 4.340 -0.000 0.000 0.287 130 L C -0.412 176.371 176.870 -0.146 0.000 1.023 130 L CA -0.946 53.811 54.840 -0.138 0.000 0.819 130 L CB 1.141 43.061 42.059 -0.232 0.000 1.212 130 L HN 0.103 nan 8.230 nan 0.000 0.420 131 L N 3.913 125.054 121.223 -0.137 0.000 2.276 131 L HA 0.577 4.917 4.340 -0.000 0.000 0.286 131 L C 0.299 177.006 176.870 -0.271 0.000 1.061 131 L CA 0.088 54.825 54.840 -0.172 0.000 0.807 131 L CB 1.313 43.294 42.059 -0.130 0.000 1.177 131 L HN 0.660 nan 8.230 nan 0.000 0.429 132 A N 5.467 128.058 122.820 -0.383 0.000 2.320 132 A HA 0.649 4.968 4.320 -0.000 0.000 0.287 132 A C -0.784 176.487 177.584 -0.522 0.000 1.181 132 A CA -0.414 51.275 52.037 -0.579 0.000 0.831 132 A CB 0.408 18.760 19.000 -1.080 0.000 1.102 132 A HN 0.539 nan 8.150 nan 0.000 0.513 133 V N 3.020 122.552 119.914 -0.636 0.000 2.604 133 V HA 0.284 4.404 4.120 -0.000 0.000 0.305 133 V C -0.523 175.257 176.094 -0.525 0.000 1.043 133 V CA -0.570 61.343 62.300 -0.645 0.000 0.888 133 V CB 1.661 32.865 31.823 -1.032 0.000 0.995 133 V HN 0.999 nan 8.190 nan 0.000 0.429 134 H N 3.870 122.741 119.070 -0.331 0.000 2.594 134 H HA 0.387 4.943 4.556 -0.000 0.000 0.304 134 H C 0.032 175.304 175.328 -0.092 0.000 1.068 134 H CA -0.355 55.589 56.048 -0.174 0.000 1.308 134 H CB 0.863 30.569 29.762 -0.093 0.000 1.409 134 H HN 0.637 nan 8.280 nan 0.000 0.460 135 K N 4.663 124.831 120.400 -0.386 0.000 2.412 135 K HA 0.247 4.567 4.320 -0.000 0.000 0.284 135 K C -0.750 175.661 176.600 -0.316 0.000 1.046 135 K CA 0.332 56.510 56.287 -0.181 0.000 0.999 135 K CB 0.178 32.680 32.500 0.003 0.000 0.941 135 K HN 0.774 nan 8.250 nan 0.000 0.474 136 T N 2.268 116.751 114.554 -0.118 0.000 2.770 136 T HA 0.103 4.453 4.350 -0.000 0.000 0.323 136 T C -0.658 174.047 174.700 0.007 0.000 1.683 136 T CA -0.574 61.497 62.100 -0.049 0.000 1.024 136 T CB 1.403 70.288 68.868 0.028 0.000 1.557 136 T HN 0.697 nan 8.240 nan 0.000 0.494 137 Q N 0.094 119.909 119.800 0.024 0.000 2.189 137 Q HA 0.206 4.546 4.340 -0.000 0.000 0.223 137 Q C -0.746 175.285 176.000 0.052 0.000 0.828 137 Q CA -0.164 55.660 55.803 0.036 0.000 0.967 137 Q CB 0.724 29.481 28.738 0.032 0.000 1.139 137 Q HN 0.524 nan 8.270 nan 0.000 0.497 138 D N 2.203 122.635 120.400 0.054 0.000 2.456 138 D HA 0.182 4.822 4.640 -0.000 0.000 0.219 138 D C -0.183 176.152 176.300 0.058 0.000 1.126 138 D CA 0.168 54.201 54.000 0.055 0.000 0.890 138 D CB 1.264 42.095 40.800 0.052 0.000 1.025 138 D HN -0.031 nan 8.370 nan 0.000 0.511 139 V N 0.122 120.070 119.914 0.056 0.000 3.167 139 V HA 0.795 4.915 4.120 -0.000 0.000 0.310 139 V C -0.441 175.678 176.094 0.043 0.000 1.207 139 V CA -1.265 61.065 62.300 0.051 0.000 1.059 139 V CB 2.694 34.552 31.823 0.058 0.000 1.079 139 V HN 0.508 nan 8.190 nan 0.000 0.446 140 R N -0.332 120.188 120.500 0.034 0.000 2.855 140 R HA 0.537 4.877 4.340 -0.000 0.000 0.266 140 R C -0.779 175.534 176.300 0.023 0.000 1.034 140 R CA -0.834 55.281 56.100 0.026 0.000 0.944 140 R CB 1.310 31.621 30.300 0.018 0.000 1.219 140 R HN 0.753 nan 8.270 nan 0.000 0.474 141 N N -0.423 118.287 118.700 0.016 0.000 2.412 141 N HA 0.146 4.886 4.740 -0.000 0.000 0.254 141 N C 0.542 176.058 175.510 0.010 0.000 1.232 141 N CA 1.394 54.451 53.050 0.012 0.000 0.880 141 N CB 0.617 39.106 38.487 0.005 0.000 1.076 141 N HN 0.892 nan 8.380 nan 0.000 0.458 142 G N 1.052 109.858 108.800 0.010 0.000 2.254 142 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.225 142 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.225 142 G C 0.024 174.928 174.900 0.006 0.000 1.003 142 G CA -0.350 44.754 45.100 0.006 0.000 0.622 142 G HN 0.574 nan 8.290 nan 0.000 0.507 143 Q N 0.205 120.011 119.800 0.010 0.000 2.306 143 Q HA 0.559 4.899 4.340 -0.000 0.000 0.241 143 Q C 0.012 176.017 176.000 0.008 0.000 0.948 143 Q CA -0.464 55.344 55.803 0.008 0.000 0.886 143 Q CB 2.283 31.029 28.738 0.013 0.000 1.227 143 Q HN 0.167 nan 8.270 nan 0.000 0.457 144 V N 3.062 122.975 119.914 -0.002 0.000 2.432 144 V HA 0.230 4.350 4.120 -0.000 0.000 0.271 144 V C 0.145 176.236 176.094 -0.006 0.000 1.046 144 V CA -0.284 62.011 62.300 -0.008 0.000 0.945 144 V CB 0.720 32.528 31.823 -0.024 0.000 0.992 144 V HN 0.570 nan 8.190 nan 0.000 0.471 145 V N 3.857 123.775 119.914 0.006 0.000 3.113 145 V HA 0.775 4.895 4.120 -0.000 0.000 0.316 145 V C -0.485 175.608 176.094 -0.002 0.000 1.125 145 V CA -0.824 61.482 62.300 0.010 0.000 1.026 145 V CB 2.292 34.141 31.823 0.042 0.000 1.080 145 V HN 0.387 nan 8.190 nan 0.000 0.444 146 V N 2.160 122.069 119.914 -0.008 0.000 2.347 146 V HA 0.855 4.975 4.120 -0.000 0.000 0.280 146 V C 0.478 176.542 176.094 -0.050 0.000 1.021 146 V CA 0.310 62.602 62.300 -0.013 0.000 0.847 146 V CB 0.648 32.484 31.823 0.021 0.000 0.990 146 V HN 1.406 nan 8.190 nan 0.000 0.444 147 A N 5.201 127.969 122.820 -0.087 0.000 2.380 147 A HA 0.895 5.215 4.320 -0.000 0.000 0.315 147 A C -0.420 177.029 177.584 -0.226 0.000 1.101 147 A CA -0.912 50.982 52.037 -0.239 0.000 0.771 147 A CB 1.572 20.399 19.000 -0.288 0.000 1.287 147 A HN 0.788 nan 8.150 nan 0.000 0.436 148 R N 2.030 122.332 120.500 -0.330 0.000 2.310 148 R HA 0.620 4.960 4.340 -0.000 0.000 0.324 148 R C -1.672 174.495 176.300 -0.222 0.000 0.955 148 R CA -0.411 55.565 56.100 -0.207 0.000 0.830 148 R CB 0.557 30.762 30.300 -0.158 0.000 1.154 148 R HN 0.659 nan 8.270 nan 0.000 0.458 149 I N 5.118 125.632 120.570 -0.093 0.000 2.412 149 I HA 0.164 4.333 4.170 -0.000 0.000 0.279 149 I C -0.655 175.466 176.117 0.008 0.000 1.063 149 I CA -0.620 60.678 61.300 -0.003 0.000 1.193 149 I CB 1.268 39.310 38.000 0.071 0.000 1.370 149 I HN 0.718 nan 8.210 nan 0.000 0.479 150 D N 5.760 126.162 120.400 0.003 0.000 3.082 150 D HA -0.225 4.415 4.640 -0.000 0.000 0.234 150 D C 0.743 177.040 176.300 -0.004 0.000 1.159 150 D CA 1.636 55.640 54.000 0.006 0.000 0.875 150 D CB -0.405 40.408 40.800 0.022 0.000 0.946 150 D HN 1.067 nan 8.370 nan 0.000 0.411 151 D N -1.013 119.376 120.400 -0.018 0.000 2.911 151 D HA -0.270 4.370 4.640 -0.000 0.000 0.199 151 D C -0.663 175.626 176.300 -0.018 0.000 1.041 151 D CA 1.563 55.551 54.000 -0.019 0.000 1.013 151 D CB -0.990 39.804 40.800 -0.010 0.000 1.093 151 D HN 0.658 nan 8.370 nan 0.000 0.431 152 E N -0.028 120.161 120.200 -0.019 0.000 2.248 152 E HA 0.594 4.944 4.350 -0.000 0.000 0.267 152 E C -0.544 176.041 176.600 -0.025 0.000 0.877 152 E CA -1.019 55.373 56.400 -0.013 0.000 0.759 152 E CB 2.770 32.472 29.700 0.003 0.000 1.182 152 E HN 0.029 nan 8.360 nan 0.000 0.418 153 V N 1.873 121.775 119.914 -0.021 0.000 2.532 153 V HA 0.539 4.659 4.120 -0.000 0.000 0.295 153 V C 0.066 176.153 176.094 -0.011 0.000 1.041 153 V CA -0.262 62.022 62.300 -0.027 0.000 0.926 153 V CB 1.856 33.668 31.823 -0.019 0.000 0.992 153 V HN 0.714 nan 8.190 nan 0.000 0.457 154 T N 2.880 117.426 114.554 -0.015 0.000 2.868 154 T HA 0.636 4.986 4.350 -0.000 0.000 0.306 154 T C -1.631 173.063 174.700 -0.010 0.000 1.224 154 T CA -0.318 61.780 62.100 -0.003 0.000 1.012 154 T CB 1.824 70.701 68.868 0.016 0.000 1.221 154 T HN 0.345 nan 8.240 nan 0.000 0.499 155 V N 5.350 125.253 119.914 -0.018 0.000 2.350 155 V HA 0.699 4.818 4.120 -0.000 0.000 0.285 155 V C -0.415 175.659 176.094 -0.033 0.000 1.014 155 V CA -0.681 61.603 62.300 -0.027 0.000 0.831 155 V CB 1.324 33.122 31.823 -0.041 0.000 1.000 155 V HN 0.718 nan 8.190 nan 0.000 0.433 156 K N 2.841 123.233 120.400 -0.012 0.000 2.533 156 K HA 0.529 4.849 4.320 -0.000 0.000 0.284 156 K C -0.867 175.736 176.600 0.005 0.000 1.025 156 K CA -1.021 55.260 56.287 -0.009 0.000 0.900 156 K CB 2.700 35.209 32.500 0.016 0.000 1.519 156 K HN 0.526 nan 8.250 nan 0.000 0.432 157 R N 1.379 121.880 120.500 0.003 0.000 2.308 157 R HA 0.266 4.606 4.340 -0.000 0.000 0.305 157 R C -0.466 175.849 176.300 0.026 0.000 1.053 157 R CA -0.599 55.506 56.100 0.009 0.000 0.957 157 R CB 0.486 30.786 30.300 0.000 0.000 1.022 157 R HN 0.446 nan 8.270 nan 0.000 0.461 158 L N 3.726 124.969 121.223 0.034 0.000 2.371 158 L HA 0.308 4.648 4.340 -0.000 0.000 0.272 158 L C -0.682 176.200 176.870 0.020 0.000 1.124 158 L CA 0.526 55.391 54.840 0.042 0.000 0.816 158 L CB 0.789 42.885 42.059 0.061 0.000 1.129 158 L HN 0.644 nan 8.230 nan 0.000 0.448 159 K N 5.034 125.438 120.400 0.008 0.000 2.832 159 K HA 0.277 4.597 4.320 -0.000 0.000 0.243 159 K C -1.366 175.218 176.600 -0.027 0.000 1.117 159 K CA -0.525 55.759 56.287 -0.006 0.000 1.068 159 K CB 0.565 33.062 32.500 -0.004 0.000 1.286 159 K HN 0.682 nan 8.250 nan 0.000 0.553 160 K N 2.337 122.718 120.400 -0.032 0.000 2.207 160 K HA 0.322 4.642 4.320 -0.000 0.000 0.255 160 K C -0.958 175.616 176.600 -0.044 0.000 0.941 160 K CA -0.536 55.715 56.287 -0.059 0.000 0.825 160 K CB 1.408 33.864 32.500 -0.073 0.000 1.119 160 K HN 0.364 nan 8.250 nan 0.000 0.430 161 Q N 2.476 122.245 119.800 -0.053 0.000 2.786 161 Q HA 0.213 4.553 4.340 -0.000 0.000 0.240 161 Q C 0.052 176.026 176.000 -0.044 0.000 0.928 161 Q CA 0.147 55.928 55.803 -0.038 0.000 0.721 161 Q CB 1.568 30.288 28.738 -0.030 0.000 1.318 161 Q HN 1.056 nan 8.270 nan 0.000 0.474 162 G N 3.709 112.485 108.800 -0.040 0.000 2.565 162 G HA2 -0.382 3.577 3.960 -0.000 0.000 0.295 162 G HA3 -0.382 3.577 3.960 -0.000 0.000 0.295 162 G C 0.629 175.495 174.900 -0.057 0.000 1.165 162 G CA 0.387 45.464 45.100 -0.039 0.000 0.977 162 G HN 0.571 nan 8.290 nan 0.000 0.546 163 N N 1.593 120.261 118.700 -0.053 0.000 2.398 163 N HA 0.023 4.763 4.740 -0.000 0.000 0.188 163 N C 0.810 176.266 175.510 -0.089 0.000 1.122 163 N CA 0.836 53.847 53.050 -0.066 0.000 0.866 163 N CB 0.331 38.792 38.487 -0.043 0.000 0.970 163 N HN 0.613 nan 8.380 nan 0.000 0.462 164 K N 1.484 121.833 120.400 -0.085 0.000 2.253 164 K HA 0.317 4.637 4.320 -0.000 0.000 0.277 164 K C -1.160 175.364 176.600 -0.127 0.000 1.053 164 K CA -0.207 56.026 56.287 -0.089 0.000 0.892 164 K CB 0.978 33.444 32.500 -0.057 0.000 1.102 164 K HN -0.305 nan 8.250 nan 0.000 0.469 165 V N 4.818 124.627 119.914 -0.174 0.000 2.407 165 V HA 0.262 4.382 4.120 -0.000 0.000 0.291 165 V C -0.739 175.276 176.094 -0.133 0.000 1.018 165 V CA -0.801 61.360 62.300 -0.231 0.000 0.842 165 V CB 1.482 32.985 31.823 -0.533 0.000 0.996 165 V HN 0.822 nan 8.190 nan 0.000 0.426 166 E N 5.178 125.334 120.200 -0.074 0.000 2.166 166 E HA 0.609 4.959 4.350 -0.000 0.000 0.275 166 E C -1.214 175.392 176.600 0.010 0.000 0.941 166 E CA -0.635 55.752 56.400 -0.022 0.000 0.784 166 E CB 2.455 32.148 29.700 -0.012 0.000 1.115 166 E HN 0.512 nan 8.360 nan 0.000 0.399 167 L N 4.664 125.911 121.223 0.040 0.000 2.318 167 L HA 0.399 4.739 4.340 -0.000 0.000 0.277 167 L C -0.714 176.183 176.870 0.045 0.000 1.008 167 L CA -0.491 54.387 54.840 0.063 0.000 0.846 167 L CB 0.478 42.600 42.059 0.106 0.000 1.220 167 L HN 0.363 nan 8.230 nan 0.000 0.423 168 L N 5.496 126.737 121.223 0.030 0.000 2.325 168 L HA 0.588 4.928 4.340 -0.000 0.000 0.279 168 L C -2.009 174.863 176.870 0.003 0.000 1.054 168 L CA -1.692 53.161 54.840 0.022 0.000 0.804 168 L CB 1.382 43.451 42.059 0.016 0.000 1.200 168 L HN 0.334 nan 8.230 nan 0.000 0.436 169 P HA 0.208 nan 4.420 nan 0.000 0.284 169 P C -0.977 176.298 177.300 -0.043 0.000 1.292 169 P CA -0.435 62.634 63.100 -0.052 0.000 0.800 169 P CB 1.273 32.947 31.700 -0.043 0.000 1.188 170 E N 0.731 120.882 120.200 -0.080 0.000 3.568 170 E HA 0.284 4.634 4.350 -0.000 0.000 0.213 170 E C -0.704 175.866 176.600 -0.049 0.000 1.197 170 E CA -0.130 56.241 56.400 -0.048 0.000 1.126 170 E CB -0.221 29.448 29.700 -0.051 0.000 1.285 170 E HN 0.360 nan 8.360 nan 0.000 0.418 171 N N 0.406 119.103 118.700 -0.005 0.000 2.999 171 N HA -0.062 4.678 4.740 -0.000 0.000 0.244 171 N C 0.549 176.140 175.510 0.135 0.000 1.106 171 N CA 0.091 53.178 53.050 0.062 0.000 1.018 171 N CB 1.116 39.637 38.487 0.057 0.000 1.600 171 N HN 0.009 nan 8.380 nan 0.000 0.621 172 S N 2.004 117.764 115.700 0.101 0.000 2.465 172 S HA -0.093 4.376 4.470 -0.000 0.000 0.241 172 S C 0.921 175.585 174.600 0.106 0.000 1.000 172 S CA 0.949 59.202 58.200 0.088 0.000 0.964 172 S CB -0.083 63.149 63.200 0.054 0.000 0.763 172 S HN 0.679 nan 8.310 nan 0.000 0.512 173 E N -0.212 120.079 120.200 0.152 0.000 2.481 173 E HA 0.196 4.546 4.350 -0.000 0.000 0.195 173 E C -0.600 176.013 176.600 0.022 0.000 1.047 173 E CA 0.056 56.502 56.400 0.077 0.000 0.867 173 E CB 0.076 29.800 29.700 0.040 0.000 0.858 173 E HN 0.576 nan 8.360 nan 0.000 0.513 174 F N 1.294 121.247 119.950 0.005 0.000 2.422 174 F HA 0.273 4.800 4.527 -0.000 0.000 0.333 174 F C 0.731 176.535 175.800 0.007 0.000 1.095 174 F CA -0.878 57.126 58.000 0.007 0.000 1.038 174 F CB 1.149 40.154 39.000 0.008 0.000 1.156 174 F HN -0.406 nan 8.300 nan 0.000 0.483 175 K N 3.788 124.279 120.400 0.153 0.000 2.185 175 K HA 0.319 4.639 4.320 -0.000 0.000 0.271 175 K C -2.317 174.354 176.600 0.118 0.000 1.013 175 K CA -1.595 54.750 56.287 0.097 0.000 0.943 175 K CB 0.519 33.048 32.500 0.048 0.000 0.998 175 K HN 0.306 nan 8.250 nan 0.000 0.468 176 P HA 0.223 nan 4.420 nan 0.000 0.277 176 P C -0.637 176.700 177.300 0.062 0.000 1.240 176 P CA -0.186 62.954 63.100 0.068 0.000 0.798 176 P CB 0.772 32.499 31.700 0.045 0.000 0.979 177 I N 1.210 121.818 120.570 0.062 0.000 2.377 177 I HA 0.277 4.446 4.170 -0.000 0.000 0.293 177 I C -0.060 176.082 176.117 0.043 0.000 0.987 177 I CA -1.022 60.314 61.300 0.061 0.000 1.185 177 I CB 1.837 39.885 38.000 0.079 0.000 1.341 177 I HN -0.007 nan 8.210 nan 0.000 0.455 178 V N 7.148 127.081 119.914 0.031 0.000 2.459 178 V HA 0.501 4.620 4.120 -0.000 0.000 0.295 178 V C -0.127 175.971 176.094 0.006 0.000 1.029 178 V CA -0.618 61.686 62.300 0.008 0.000 0.874 178 V CB 2.084 33.908 31.823 0.001 0.000 0.985 178 V HN 0.413 nan 8.190 nan 0.000 0.438 179 V N 2.992 122.889 119.914 -0.027 0.000 2.735 179 V HA 0.528 4.648 4.120 -0.000 0.000 0.310 179 V C -0.790 175.259 176.094 -0.075 0.000 1.061 179 V CA -0.642 61.641 62.300 -0.030 0.000 0.913 179 V CB 2.277 34.090 31.823 -0.017 0.000 1.005 179 V HN 0.891 nan 8.190 nan 0.000 0.428 180 D N 2.866 123.242 120.400 -0.041 0.000 2.381 180 D HA 0.373 5.013 4.640 -0.000 0.000 0.235 180 D C 0.934 177.213 176.300 -0.035 0.000 1.068 180 D CA -0.381 53.591 54.000 -0.046 0.000 0.832 180 D CB 1.932 42.719 40.800 -0.022 0.000 1.101 180 D HN 0.443 nan 8.370 nan 0.000 0.515 181 L N 3.245 124.430 121.223 -0.064 0.000 2.189 181 L HA -0.155 4.185 4.340 -0.000 0.000 0.214 181 L C 2.244 179.116 176.870 0.004 0.000 1.097 181 L CA 1.012 55.834 54.840 -0.029 0.000 0.764 181 L CB -0.190 41.838 42.059 -0.052 0.000 0.900 181 L HN 0.264 nan 8.230 nan 0.000 0.436 182 R N -0.736 119.761 120.500 -0.005 0.000 2.236 182 R HA -0.070 4.270 4.340 -0.000 0.000 0.208 182 R C 2.035 178.341 176.300 0.010 0.000 1.036 182 R CA 0.588 56.690 56.100 0.003 0.000 1.001 182 R CB 0.023 30.321 30.300 -0.003 0.000 0.896 182 R HN 0.438 nan 8.270 nan 0.000 0.464 183 Q N 0.192 120.000 119.800 0.013 0.000 2.481 183 Q HA 0.066 4.406 4.340 -0.000 0.000 0.219 183 Q C 0.459 176.476 176.000 0.029 0.000 0.920 183 Q CA 0.764 56.578 55.803 0.018 0.000 0.915 183 Q CB 0.462 29.208 28.738 0.014 0.000 1.057 183 Q HN 0.411 nan 8.270 nan 0.000 0.581 184 Q N 0.224 120.049 119.800 0.042 0.000 2.348 184 Q HA 0.605 4.944 4.340 -0.000 0.000 0.271 184 Q C -0.760 175.294 176.000 0.089 0.000 1.067 184 Q CA -0.592 55.247 55.803 0.059 0.000 0.839 184 Q CB 1.638 30.416 28.738 0.066 0.000 1.354 184 Q HN -0.231 nan 8.270 nan 0.000 0.447 185 S N 1.555 117.304 115.700 0.081 0.000 2.510 185 S HA 0.347 4.817 4.470 -0.000 0.000 0.279 185 S C -1.088 173.601 174.600 0.149 0.000 1.284 185 S CA -0.331 57.924 58.200 0.092 0.000 1.059 185 S CB -0.176 63.051 63.200 0.045 0.000 0.901 185 S HN 0.471 nan 8.310 nan 0.000 0.491 186 F N 2.629 122.582 119.950 0.005 0.000 2.547 186 F HA 0.539 5.066 4.527 -0.000 0.000 0.316 186 F C -0.478 175.326 175.800 0.006 0.000 1.121 186 F CA -0.169 57.835 58.000 0.007 0.000 0.911 186 F CB 1.731 40.736 39.000 0.007 0.000 1.179 186 F HN 0.428 nan 8.300 nan 0.000 0.443 187 T N 7.137 121.336 114.554 -0.591 0.000 2.971 187 T HA 0.468 4.818 4.350 -0.000 0.000 0.304 187 T C -0.918 173.497 174.700 -0.476 0.000 1.038 187 T CA -0.538 61.354 62.100 -0.347 0.000 1.007 187 T CB 1.552 70.321 68.868 -0.166 0.000 1.055 187 T HN 0.318 nan 8.240 nan 0.000 0.451 188 I N 3.488 123.928 120.570 -0.218 0.000 2.352 188 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 188 I C 1.259 177.333 176.117 -0.072 0.000 1.036 188 I CA -0.119 61.107 61.300 -0.124 0.000 1.336 188 I CB 1.292 39.308 38.000 0.027 0.000 1.407 188 I HN 0.741 nan 8.210 nan 0.000 0.497 189 E N 4.217 124.382 120.200 -0.059 0.000 2.216 189 E HA 0.233 4.583 4.350 -0.000 0.000 0.192 189 E C 0.925 177.562 176.600 0.061 0.000 0.973 189 E CA 0.219 56.622 56.400 0.005 0.000 0.851 189 E CB 0.956 30.673 29.700 0.028 0.000 0.804 189 E HN 0.860 nan 8.360 nan 0.000 0.477 190 G N 0.459 109.280 108.800 0.034 0.000 2.320 190 G HA2 0.353 4.313 3.960 -0.000 0.000 0.296 190 G HA3 0.353 4.313 3.960 -0.000 0.000 0.296 190 G C -2.152 172.749 174.900 0.001 0.000 1.306 190 G CA -0.811 44.298 45.100 0.015 0.000 0.836 190 G HN 0.017 nan 8.290 nan 0.000 0.517 191 L N 0.756 121.979 121.223 0.000 0.000 2.329 191 L HA 0.879 5.219 4.340 -0.000 0.000 0.279 191 L C 0.609 177.448 176.870 -0.052 0.000 1.014 191 L CA -0.515 54.327 54.840 0.004 0.000 0.814 191 L CB 1.440 43.533 42.059 0.056 0.000 1.257 191 L HN 1.285 nan 8.230 nan 0.000 0.424 192 A N 4.024 126.807 122.820 -0.063 0.000 2.409 192 A HA 0.493 4.813 4.320 -0.000 0.000 0.267 192 A C 0.622 178.155 177.584 -0.085 0.000 1.127 192 A CA 0.216 52.190 52.037 -0.104 0.000 0.795 192 A CB 0.317 19.266 19.000 -0.085 0.000 1.061 192 A HN 1.369 nan 8.150 nan 0.000 0.502 193 V N 0.256 120.093 119.914 -0.129 0.000 3.432 193 V HA 0.667 4.786 4.120 -0.000 0.000 0.298 193 V C 0.534 176.626 176.094 -0.003 0.000 1.464 193 V CA 0.608 62.871 62.300 -0.060 0.000 1.046 193 V CB -0.462 31.335 31.823 -0.043 0.000 0.887 193 V HN 1.671 nan 8.190 nan 0.000 0.441 194 G N -0.715 108.009 108.800 -0.127 0.000 2.349 194 G HA2 0.558 4.518 3.960 -0.000 0.000 0.294 194 G HA3 0.558 4.518 3.960 -0.000 0.000 0.294 194 G C -1.972 172.862 174.900 -0.110 0.000 1.380 194 G CA 0.059 45.150 45.100 -0.016 0.000 0.811 194 G HN 0.529 nan 8.290 nan 0.000 0.519 195 V N 0.112 120.031 119.914 0.008 0.000 3.012 195 V HA 0.650 4.769 4.120 -0.000 0.000 0.307 195 V C -0.751 175.348 176.094 0.007 0.000 1.166 195 V CA -0.584 61.692 62.300 -0.040 0.000 0.974 195 V CB 2.052 33.857 31.823 -0.030 0.000 1.040 195 V HN 0.724 nan 8.190 nan 0.000 0.428 196 I N 3.696 124.236 120.570 -0.051 0.000 2.447 196 I HA 0.587 4.757 4.170 -0.000 0.000 0.287 196 I C -0.376 175.697 176.117 -0.072 0.000 1.023 196 I CA -0.518 60.755 61.300 -0.046 0.000 1.083 196 I CB 1.959 39.905 38.000 -0.089 0.000 1.245 196 I HN 0.531 nan 8.210 nan 0.000 0.434 197 R N 6.278 126.752 120.500 -0.045 0.000 2.439 197 R HA 0.419 4.759 4.340 -0.000 0.000 0.310 197 R C -0.680 175.602 176.300 -0.030 0.000 0.955 197 R CA -0.362 55.714 56.100 -0.040 0.000 0.853 197 R CB 0.845 31.129 30.300 -0.025 0.000 1.171 197 R HN 0.780 nan 8.270 nan 0.000 0.449 198 N N 3.117 121.798 118.700 -0.031 0.000 2.547 198 N HA 0.057 4.797 4.740 -0.000 0.000 0.285 198 N C 0.087 175.598 175.510 0.001 0.000 1.600 198 N CA -0.338 52.706 53.050 -0.011 0.000 0.872 198 N CB 0.892 39.375 38.487 -0.007 0.000 1.412 198 N HN 0.626 nan 8.380 nan 0.000 0.489 199 G N 0.000 108.799 108.800 -0.001 0.000 5.446 199 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 199 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 199 G CA 0.000 45.103 45.100 0.006 0.000 0.502 199 G HN 0.000 nan 8.290 nan 0.000 0.925