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 3eoy_1_H DATA FIRST_RESID 28 DATA SEQUENCE SVTVHSSEPE VRIPENNPVK LScAYSGFSS PRVEWKFDQG DTTRLVCYNN DATA SEQUENCE KITASYEDRV TFLPTGITFK SVTREDTGTY TcMVSEEGGN SYGEVKVKLI DATA SEQUENCE VL 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.534 174.600 -0.110 0.000 1.055 28 S CA 0.000 58.159 58.200 -0.068 0.000 1.107 28 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 29 V N -0.266 119.581 119.914 -0.113 0.000 3.114 29 V HA 0.937 5.057 4.120 -0.000 0.000 0.308 29 V C -0.794 175.326 176.094 0.042 0.000 1.168 29 V CA -0.474 61.746 62.300 -0.134 0.000 1.015 29 V CB 1.469 32.969 31.823 -0.538 0.000 1.050 29 V HN 0.839 nan 8.190 nan 0.000 0.433 30 T N 1.297 115.948 114.554 0.162 0.000 2.841 30 T HA 0.744 5.094 4.350 -0.000 0.000 0.283 30 T C -1.324 173.553 174.700 0.296 0.000 1.000 30 T CA -0.314 61.893 62.100 0.178 0.000 0.977 30 T CB 1.378 70.308 68.868 0.104 0.000 0.979 30 T HN 1.015 nan 8.240 nan 0.000 0.446 31 V N 7.702 127.752 119.914 0.226 0.000 2.501 31 V HA 0.430 4.550 4.120 -0.000 0.000 0.277 31 V C -0.401 175.795 176.094 0.171 0.000 1.004 31 V CA -0.801 61.613 62.300 0.191 0.000 0.862 31 V CB 0.863 32.718 31.823 0.052 0.000 1.035 31 V HN 1.016 nan 8.190 nan 0.000 0.448 32 H N 1.794 120.889 119.070 0.041 0.000 2.949 32 H HA 0.821 5.377 4.556 -0.000 0.000 0.310 32 H C -1.181 174.171 175.328 0.039 0.000 1.405 32 H CA -1.037 55.027 56.048 0.027 0.000 1.253 32 H CB 2.170 31.950 29.762 0.030 0.000 1.932 32 H HN 0.440 nan 8.280 nan 0.000 0.602 33 S N -0.763 114.793 115.700 -0.241 0.000 2.547 33 S HA 0.386 4.856 4.470 -0.000 0.000 0.281 33 S C 0.197 174.719 174.600 -0.131 0.000 1.118 33 S CA -0.226 57.836 58.200 -0.230 0.000 0.947 33 S CB 1.495 64.681 63.200 -0.024 0.000 1.053 33 S HN 0.628 nan 8.310 nan 0.000 0.482 34 S N 2.784 118.407 115.700 -0.128 0.000 2.406 34 S HA 0.066 4.536 4.470 -0.000 0.000 0.224 34 S C 0.704 175.316 174.600 0.019 0.000 1.030 34 S CA 0.467 58.664 58.200 -0.005 0.000 0.958 34 S CB -0.163 63.032 63.200 -0.009 0.000 0.811 34 S HN 0.794 nan 8.310 nan 0.000 0.489 35 E N 2.335 122.540 120.200 0.009 0.000 2.884 35 E HA 0.202 4.552 4.350 -0.000 0.000 0.221 35 E C -2.008 174.613 176.600 0.036 0.000 1.137 35 E CA -2.180 54.232 56.400 0.019 0.000 1.160 35 E CB 0.595 30.298 29.700 0.006 0.000 1.385 35 E HN 0.140 nan 8.360 nan 0.000 0.442 36 P HA -0.129 nan 4.420 nan 0.000 0.236 36 P C -0.562 176.775 177.300 0.062 0.000 1.172 36 P CA 0.872 64.009 63.100 0.061 0.000 0.759 36 P CB 0.185 31.922 31.700 0.061 0.000 0.843 37 E N -0.402 119.824 120.200 0.044 0.000 2.454 37 E HA 0.283 4.633 4.350 -0.000 0.000 0.315 37 E C -1.609 174.999 176.600 0.013 0.000 0.907 37 E CA -0.431 55.991 56.400 0.037 0.000 0.797 37 E CB 1.653 31.376 29.700 0.038 0.000 1.396 37 E HN -0.303 nan 8.360 nan 0.000 0.389 38 V N 3.965 123.877 119.914 -0.004 0.000 2.612 38 V HA 0.601 4.721 4.120 -0.000 0.000 0.301 38 V C -0.188 175.886 176.094 -0.034 0.000 1.046 38 V CA -0.582 61.698 62.300 -0.033 0.000 0.946 38 V CB 1.648 33.427 31.823 -0.074 0.000 1.003 38 V HN 0.612 nan 8.190 nan 0.000 0.459 39 R N 4.340 124.818 120.500 -0.038 0.000 2.625 39 R HA 0.690 5.030 4.340 -0.000 0.000 0.286 39 R C -1.174 175.099 176.300 -0.045 0.000 1.406 39 R CA -0.389 55.691 56.100 -0.033 0.000 1.052 39 R CB 1.528 31.818 30.300 -0.016 0.000 1.203 39 R HN 0.673 nan 8.270 nan 0.000 0.502 40 I N 2.657 123.189 120.570 -0.064 0.000 2.582 40 I HA 0.501 4.671 4.170 -0.000 0.000 0.292 40 I C -2.578 173.501 176.117 -0.063 0.000 1.066 40 I CA -2.655 58.605 61.300 -0.067 0.000 1.053 40 I CB 2.919 40.864 38.000 -0.091 0.000 1.241 40 I HN 0.333 nan 8.210 nan 0.000 0.421 41 P HA 0.020 nan 4.420 nan 0.000 0.268 41 P C -0.846 176.424 177.300 -0.050 0.000 1.208 41 P CA 0.022 63.097 63.100 -0.041 0.000 0.777 41 P CB 0.409 32.091 31.700 -0.032 0.000 0.875 42 E N 2.148 122.322 120.200 -0.043 0.000 2.459 42 E HA -0.111 4.239 4.350 -0.000 0.000 0.264 42 E C 0.469 177.043 176.600 -0.042 0.000 1.055 42 E CA 0.495 56.868 56.400 -0.045 0.000 0.957 42 E CB -0.083 29.599 29.700 -0.031 0.000 0.952 42 E HN 0.470 nan 8.360 nan 0.000 0.448 43 N N 1.395 120.068 118.700 -0.044 0.000 2.714 43 N HA -0.183 4.557 4.740 -0.000 0.000 0.250 43 N C -0.958 174.532 175.510 -0.033 0.000 1.117 43 N CA 0.841 53.871 53.050 -0.034 0.000 0.719 43 N CB -1.064 37.409 38.487 -0.024 0.000 1.081 43 N HN 0.420 nan 8.380 nan 0.000 0.557 44 N N 0.185 118.856 118.700 -0.047 0.000 2.404 44 N HA 0.508 5.248 4.740 -0.000 0.000 0.297 44 N C -2.586 172.896 175.510 -0.046 0.000 1.163 44 N CA -1.162 51.863 53.050 -0.043 0.000 0.864 44 N CB 1.813 40.271 38.487 -0.048 0.000 1.247 44 N HN -0.107 nan 8.380 nan 0.000 0.510 45 P HA 0.276 nan 4.420 nan 0.000 0.277 45 P C -0.887 176.389 177.300 -0.039 0.000 1.240 45 P CA -0.309 62.785 63.100 -0.009 0.000 0.798 45 P CB 1.156 32.855 31.700 -0.002 0.000 0.979 46 V N 1.760 121.657 119.914 -0.030 0.000 2.969 46 V HA 0.445 4.565 4.120 -0.000 0.000 0.304 46 V C -1.514 174.564 176.094 -0.026 0.000 1.192 46 V CA -0.761 61.493 62.300 -0.077 0.000 0.962 46 V CB 2.005 33.716 31.823 -0.187 0.000 1.045 46 V HN 0.436 nan 8.190 nan 0.000 0.428 47 K N 6.475 126.843 120.400 -0.052 0.000 2.292 47 K HA 0.643 4.963 4.320 -0.000 0.000 0.257 47 K C -1.590 174.956 176.600 -0.091 0.000 0.940 47 K CA -0.748 55.505 56.287 -0.057 0.000 0.811 47 K CB 1.663 34.127 32.500 -0.061 0.000 1.120 47 K HN 0.761 nan 8.250 nan 0.000 0.428 48 L N 4.054 125.191 121.223 -0.143 0.000 2.255 48 L HA 0.228 4.568 4.340 -0.000 0.000 0.289 48 L C 0.102 176.966 176.870 -0.009 0.000 1.046 48 L CA -0.703 54.064 54.840 -0.122 0.000 0.816 48 L CB 1.362 43.244 42.059 -0.295 0.000 1.197 48 L HN 0.684 nan 8.230 nan 0.000 0.427 49 S N 1.804 117.544 115.700 0.068 0.000 2.452 49 S HA 0.352 4.822 4.470 -0.000 0.000 0.284 49 S C -0.418 174.284 174.600 0.170 0.000 1.171 49 S CA -0.761 57.495 58.200 0.093 0.000 1.064 49 S CB 1.324 64.529 63.200 0.007 0.000 0.967 49 S HN 0.652 nan 8.310 nan 0.000 0.484 50 c N 4.553 123.297 118.600 0.240 0.000 2.321 50 c HA 0.779 5.349 4.570 -0.000 0.000 0.323 50 c C 0.353 174.498 174.090 0.092 0.000 1.191 50 c CA -0.346 56.073 56.329 0.150 0.000 1.455 50 c CB -0.920 41.700 42.510 0.183 0.000 2.083 50 c HN 1.080 nan 8.230 nan 0.000 0.442 51 A N 6.240 129.030 122.820 -0.050 0.000 2.249 51 A HA 0.708 5.028 4.320 -0.000 0.000 0.314 51 A C -0.827 176.807 177.584 0.084 0.000 1.290 51 A CA -0.326 51.686 52.037 -0.042 0.000 0.893 51 A CB 0.215 19.137 19.000 -0.131 0.000 1.165 51 A HN 1.118 nan 8.150 nan 0.000 0.530 52 Y N 0.503 120.807 120.300 0.006 0.000 2.524 52 Y HA 0.854 5.404 4.550 0.000 0.000 0.344 52 Y C -0.134 175.845 175.900 0.132 0.000 1.012 52 Y CA -1.361 56.773 58.100 0.057 0.000 1.068 52 Y CB 1.563 39.963 38.460 -0.101 0.000 1.249 52 Y HN 0.539 nan 8.280 nan 0.000 0.468 53 S N 0.407 116.304 115.700 0.329 0.000 2.537 53 S HA 0.606 5.076 4.470 -0.000 0.000 0.270 53 S C 0.106 174.910 174.600 0.341 0.000 1.142 53 S CA -0.070 58.269 58.200 0.232 0.000 0.870 53 S CB 1.050 64.308 63.200 0.097 0.000 1.112 53 S HN 2.061 nan 8.310 nan 0.000 0.466 54 G N 1.770 110.715 108.800 0.242 0.000 2.192 54 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.193 54 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.193 54 G C -0.394 174.474 174.900 -0.055 0.000 0.999 54 G CA -0.163 44.966 45.100 0.049 0.000 0.659 54 G HN 0.583 nan 8.290 nan 0.000 0.503 55 F N 1.043 121.084 119.950 0.152 0.000 2.470 55 F HA 0.658 5.185 4.527 -0.000 0.000 0.329 55 F C 1.408 177.287 175.800 0.132 0.000 1.072 55 F CA -0.159 57.931 58.000 0.150 0.000 0.989 55 F CB 2.098 41.219 39.000 0.203 0.000 1.193 55 F HN 0.088 nan 8.300 nan 0.000 0.481 56 S N -1.316 114.548 115.700 0.274 0.000 2.731 56 S HA 0.146 4.616 4.470 -0.000 0.000 0.244 56 S C 0.419 175.125 174.600 0.176 0.000 1.084 56 S CA -0.003 58.304 58.200 0.179 0.000 0.877 56 S CB 0.151 63.414 63.200 0.105 0.000 0.798 56 S HN 0.326 nan 8.310 nan 0.000 0.496 57 S N 3.764 119.574 115.700 0.183 0.000 2.139 57 S HA 0.458 4.928 4.470 -0.000 0.000 0.183 57 S C -2.803 171.891 174.600 0.156 0.000 1.473 57 S CA -0.999 57.286 58.200 0.142 0.000 1.263 57 S CB 1.232 64.492 63.200 0.100 0.000 1.170 57 S HN 0.476 nan 8.310 nan 0.000 0.430 58 P HA 0.417 nan 4.420 nan 0.000 0.279 58 P C -1.017 176.243 177.300 -0.067 0.000 1.252 58 P CA -0.730 62.383 63.100 0.023 0.000 0.811 58 P CB 0.997 32.576 31.700 -0.201 0.000 1.035 59 R N 1.062 121.485 120.500 -0.128 0.000 2.435 59 R HA 0.508 4.848 4.340 -0.000 0.000 0.308 59 R C -0.668 175.516 176.300 -0.193 0.000 0.975 59 R CA -0.933 55.099 56.100 -0.114 0.000 0.867 59 R CB 1.669 31.944 30.300 -0.041 0.000 1.171 59 R HN 0.243 nan 8.270 nan 0.000 0.470 60 V N 2.310 122.107 119.914 -0.195 0.000 2.567 60 V HA 0.342 4.462 4.120 -0.000 0.000 0.289 60 V C 0.142 176.183 176.094 -0.089 0.000 1.049 60 V CA -0.405 61.785 62.300 -0.182 0.000 0.969 60 V CB 1.550 33.383 31.823 0.016 0.000 0.995 60 V HN 0.787 nan 8.190 nan 0.000 0.471 61 E N 2.830 122.958 120.200 -0.120 0.000 2.304 61 E HA 0.413 4.763 4.350 -0.000 0.000 0.277 61 E C -2.188 174.373 176.600 -0.066 0.000 0.898 61 E CA -0.643 55.755 56.400 -0.003 0.000 0.764 61 E CB 1.547 31.258 29.700 0.019 0.000 1.216 61 E HN 0.591 nan 8.360 nan 0.000 0.419 62 W N 3.080 124.407 121.300 0.045 0.000 2.666 62 W HA 0.515 5.175 4.660 -0.000 0.000 0.334 62 W C -0.421 176.128 176.519 0.051 0.000 1.051 62 W CA -0.645 56.744 57.345 0.073 0.000 1.224 62 W CB 1.882 31.408 29.460 0.110 0.000 1.405 62 W HN 0.258 nan 8.180 nan 0.000 0.513 63 K N 2.906 123.487 120.400 0.302 0.000 2.426 63 K HA 0.362 4.682 4.320 -0.000 0.000 0.254 63 K C -1.228 175.454 176.600 0.138 0.000 0.936 63 K CA -1.045 55.340 56.287 0.163 0.000 0.801 63 K CB 2.111 34.659 32.500 0.080 0.000 1.139 63 K HN 0.267 nan 8.250 nan 0.000 0.424 64 F N 2.706 122.559 119.950 -0.162 0.000 2.399 64 F HA 0.284 4.811 4.527 -0.000 0.000 0.342 64 F C -0.306 175.338 175.800 -0.261 0.000 1.106 64 F CA -0.497 57.219 58.000 -0.473 0.000 1.196 64 F CB 0.847 39.596 39.000 -0.418 0.000 1.163 64 F HN 0.429 nan 8.300 nan 0.000 0.547 65 D N 4.890 124.813 120.400 -0.794 0.000 2.476 65 D HA 0.103 4.743 4.640 -0.000 0.000 0.251 65 D C -1.483 174.329 176.300 -0.814 0.000 1.291 65 D CA -0.168 53.421 54.000 -0.685 0.000 0.939 65 D CB 1.246 41.894 40.800 -0.253 0.000 1.221 65 D HN 0.704 nan 8.370 nan 0.000 0.567 66 Q N 2.580 121.818 119.800 -0.938 0.000 2.523 66 Q HA 0.461 4.801 4.340 -0.000 0.000 0.251 66 Q C 0.778 176.624 176.000 -0.257 0.000 1.033 66 Q CA -0.264 55.232 55.803 -0.512 0.000 0.746 66 Q CB 0.751 29.259 28.738 -0.383 0.000 1.189 66 Q HN 0.773 nan 8.270 nan 0.000 0.508 67 G N 3.593 112.294 108.800 -0.165 0.000 5.452 67 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.310 67 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.310 67 G C 0.088 174.934 174.900 -0.091 0.000 1.392 67 G CA 0.573 45.617 45.100 -0.093 0.000 0.942 67 G HN 0.772 nan 8.290 nan 0.000 0.776 68 D N -0.048 120.296 120.400 -0.092 0.000 3.078 68 D HA 0.393 5.033 4.640 -0.000 0.000 0.363 68 D C -0.420 175.834 176.300 -0.077 0.000 1.391 68 D CA 0.624 54.581 54.000 -0.071 0.000 0.754 68 D CB 0.199 40.973 40.800 -0.043 0.000 1.238 68 D HN 0.541 nan 8.370 nan 0.000 0.500 69 T N 0.033 114.516 114.554 -0.119 0.000 3.395 69 T HA 0.299 4.649 4.350 -0.000 0.000 0.330 69 T C -0.601 173.995 174.700 -0.174 0.000 1.076 69 T CA -0.359 61.677 62.100 -0.106 0.000 1.070 69 T CB 1.883 70.702 68.868 -0.081 0.000 1.119 69 T HN -0.069 nan 8.240 nan 0.000 0.462 70 T N 4.407 118.891 114.554 -0.117 0.000 2.824 70 T HA 0.623 4.973 4.350 -0.000 0.000 0.280 70 T C -0.098 174.577 174.700 -0.042 0.000 0.995 70 T CA -0.922 61.108 62.100 -0.116 0.000 1.009 70 T CB 0.809 69.634 68.868 -0.071 0.000 0.955 70 T HN 0.369 nan 8.240 nan 0.000 0.452 71 R N 2.044 122.544 120.500 -0.001 0.000 2.744 71 R HA 0.471 4.811 4.340 -0.000 0.000 0.279 71 R C -1.075 175.278 176.300 0.087 0.000 0.977 71 R CA -0.948 55.215 56.100 0.104 0.000 0.906 71 R CB 2.269 32.729 30.300 0.267 0.000 1.197 71 R HN 0.476 nan 8.270 nan 0.000 0.463 72 L N 2.888 124.153 121.223 0.069 0.000 2.290 72 L HA 0.166 4.506 4.340 -0.000 0.000 0.284 72 L C 0.620 177.451 176.870 -0.065 0.000 1.078 72 L CA -0.149 54.717 54.840 0.042 0.000 0.815 72 L CB 1.457 43.547 42.059 0.051 0.000 1.162 72 L HN 0.504 nan 8.230 nan 0.000 0.435 73 V N 3.837 123.677 119.914 -0.124 0.000 2.627 73 V HA 0.017 4.137 4.120 -0.000 0.000 0.239 73 V C 0.363 176.374 176.094 -0.139 0.000 1.077 73 V CA 0.418 62.459 62.300 -0.433 0.000 1.103 73 V CB 1.066 32.685 31.823 -0.340 0.000 0.802 73 V HN 0.881 nan 8.190 nan 0.000 0.482 74 C N 1.334 120.677 119.300 0.072 0.000 2.783 74 C HA 0.780 5.240 4.460 -0.000 0.000 0.312 74 C C -1.458 173.616 174.990 0.140 0.000 1.182 74 C CA -0.999 58.057 59.018 0.063 0.000 1.432 74 C CB 0.851 28.668 27.740 0.127 0.000 1.933 74 C HN 0.619 nan 8.230 nan 0.000 0.473 75 Y N 3.221 123.484 120.300 -0.062 0.000 2.479 75 Y HA 0.608 5.158 4.550 -0.000 0.000 0.338 75 Y C -0.013 175.801 175.900 -0.144 0.000 1.055 75 Y CA -0.879 57.176 58.100 -0.075 0.000 1.023 75 Y CB 0.623 39.054 38.460 -0.048 0.000 1.287 75 Y HN 0.793 nan 8.280 nan 0.000 0.447 76 N N 3.529 122.176 118.700 -0.089 0.000 2.727 76 N HA -0.254 4.486 4.740 -0.000 0.000 0.251 76 N C -0.786 174.481 175.510 -0.405 0.000 1.040 76 N CA 1.216 54.164 53.050 -0.170 0.000 0.712 76 N CB -1.192 37.270 38.487 -0.041 0.000 0.912 76 N HN 0.935 nan 8.380 nan 0.000 0.545 77 N N -1.768 116.579 118.700 -0.588 0.000 2.701 77 N HA -0.260 4.480 4.740 -0.000 0.000 0.250 77 N C -0.087 174.720 175.510 -1.173 0.000 1.046 77 N CA 1.492 53.789 53.050 -1.255 0.000 0.733 77 N CB -0.636 37.519 38.487 -0.554 0.000 0.973 77 N HN 0.771 nan 8.380 nan 0.000 0.541 78 K N 0.507 120.354 120.400 -0.922 0.000 2.553 78 K HA 0.315 4.635 4.320 -0.000 0.000 0.250 78 K C -0.519 175.705 176.600 -0.627 0.000 0.953 78 K CA -0.702 55.174 56.287 -0.685 0.000 0.800 78 K CB 1.305 33.392 32.500 -0.688 0.000 1.243 78 K HN -0.130 nan 8.250 nan 0.000 0.435 79 I N 3.719 124.088 120.570 -0.336 0.000 2.696 79 I HA 0.010 4.180 4.170 -0.000 0.000 0.284 79 I C 1.425 177.465 176.117 -0.129 0.000 1.129 79 I CA 0.138 61.327 61.300 -0.185 0.000 1.410 79 I CB 0.952 38.907 38.000 -0.074 0.000 1.399 79 I HN 0.825 nan 8.210 nan 0.000 0.579 80 T N 2.292 116.859 114.554 0.022 0.000 2.667 80 T HA 0.312 4.662 4.350 -0.000 0.000 0.305 80 T C 1.224 176.020 174.700 0.159 0.000 1.022 80 T CA 0.027 62.251 62.100 0.205 0.000 0.995 80 T CB 0.717 69.735 68.868 0.249 0.000 1.026 80 T HN 0.638 nan 8.240 nan 0.000 0.527 81 A N 0.882 123.804 122.820 0.170 0.000 1.872 81 A HA 0.037 4.357 4.320 -0.000 0.000 0.214 81 A C 2.570 180.232 177.584 0.130 0.000 1.187 81 A CA 1.535 53.644 52.037 0.120 0.000 0.614 81 A CB -1.409 17.649 19.000 0.097 0.000 0.826 81 A HN 1.146 nan 8.150 nan 0.000 0.442 82 S N -2.014 113.793 115.700 0.179 0.000 2.528 82 S HA -0.134 4.336 4.470 -0.000 0.000 0.244 82 S C 1.188 175.869 174.600 0.134 0.000 0.982 82 S CA 1.501 59.801 58.200 0.167 0.000 0.953 82 S CB -0.512 62.828 63.200 0.232 0.000 0.754 82 S HN 0.600 nan 8.310 nan 0.000 0.529 83 Y N 0.248 120.553 120.300 0.007 0.000 2.425 83 Y HA 0.374 4.924 4.550 -0.000 0.000 0.261 83 Y C 1.979 177.837 175.900 -0.071 0.000 1.084 83 Y CA -0.783 57.293 58.100 -0.040 0.000 1.248 83 Y CB -0.095 38.326 38.460 -0.065 0.000 1.270 83 Y HN 0.235 nan 8.280 nan 0.000 0.524 84 E N 1.297 121.559 120.200 0.102 0.000 2.208 84 E HA -0.299 4.051 4.350 -0.000 0.000 0.202 84 E C 0.745 177.344 176.600 -0.001 0.000 1.014 84 E CA 2.093 58.512 56.400 0.031 0.000 0.819 84 E CB 0.006 29.723 29.700 0.028 0.000 0.735 84 E HN 0.664 nan 8.360 nan 0.000 0.469 85 D N -1.016 119.379 120.400 -0.008 0.000 2.363 85 D HA -0.123 4.517 4.640 -0.000 0.000 0.226 85 D C 1.036 177.315 176.300 -0.036 0.000 1.020 85 D CA 0.621 54.607 54.000 -0.023 0.000 0.892 85 D CB 0.012 40.798 40.800 -0.023 0.000 0.900 85 D HN 0.317 nan 8.370 nan 0.000 0.531 86 R N -1.185 119.283 120.500 -0.054 0.000 2.493 86 R HA 0.416 4.756 4.340 -0.000 0.000 0.404 86 R C -1.401 174.816 176.300 -0.138 0.000 0.834 86 R CA -0.460 55.603 56.100 -0.062 0.000 1.056 86 R CB 0.002 30.279 30.300 -0.037 0.000 1.620 86 R HN -0.000 nan 8.270 nan 0.000 0.570 87 V N 1.261 121.071 119.914 -0.172 0.000 2.697 87 V HA 0.454 4.574 4.120 -0.000 0.000 0.300 87 V C -0.510 175.469 176.094 -0.191 0.000 1.115 87 V CA -0.276 61.824 62.300 -0.333 0.000 0.912 87 V CB 2.100 33.646 31.823 -0.463 0.000 1.024 87 V HN 0.429 nan 8.190 nan 0.000 0.431 88 T N 1.828 116.281 114.554 -0.168 0.000 2.918 88 T HA 0.787 5.137 4.350 -0.000 0.000 0.286 88 T C -0.717 173.949 174.700 -0.057 0.000 1.026 88 T CA -0.502 61.553 62.100 -0.076 0.000 1.031 88 T CB 1.908 70.743 68.868 -0.055 0.000 1.046 88 T HN 0.382 nan 8.240 nan 0.000 0.479 89 F N 2.044 121.919 119.950 -0.126 0.000 2.377 89 F HA 0.795 5.322 4.527 0.000 0.000 0.328 89 F C -1.067 174.704 175.800 -0.049 0.000 1.094 89 F CA -1.370 56.571 58.000 -0.098 0.000 1.093 89 F CB 0.754 39.708 39.000 -0.077 0.000 1.214 89 F HN 0.619 nan 8.300 nan 0.000 0.518 90 L N 5.241 125.622 121.223 -1.403 0.000 2.591 90 L HA 0.255 4.595 4.340 -0.000 0.000 0.257 90 L C -2.117 174.105 176.870 -1.081 0.000 0.935 90 L CA -1.637 52.639 54.840 -0.939 0.000 0.873 90 L CB 2.594 44.408 42.059 -0.408 0.000 1.397 90 L HN 0.354 nan 8.230 nan 0.000 0.414 91 P HA -0.113 nan 4.420 nan 0.000 0.229 91 P C 0.854 178.159 177.300 0.008 0.000 1.150 91 P CA 1.058 64.110 63.100 -0.080 0.000 0.765 91 P CB 0.060 31.778 31.700 0.030 0.000 0.783 92 T N -5.497 108.989 114.554 -0.114 0.000 3.132 92 T HA 0.566 4.916 4.350 -0.000 0.000 0.274 92 T C 0.593 175.296 174.700 0.005 0.000 1.011 92 T CA -0.053 62.023 62.100 -0.040 0.000 0.899 92 T CB 0.134 68.954 68.868 -0.079 0.000 1.089 92 T HN 0.196 nan 8.240 nan 0.000 0.543 93 G N 1.821 110.613 108.800 -0.014 0.000 2.335 93 G HA2 0.254 4.214 3.960 -0.000 0.000 0.592 93 G HA3 0.254 4.214 3.960 -0.000 0.000 0.592 93 G C -0.982 173.781 174.900 -0.227 0.000 1.442 93 G CA -0.708 44.413 45.100 0.035 0.000 0.976 93 G HN 0.860 nan 8.290 nan 0.000 0.652 94 I N -0.867 119.444 120.570 -0.432 0.000 2.428 94 I HA 0.866 5.036 4.170 -0.000 0.000 0.296 94 I C 0.435 176.367 176.117 -0.310 0.000 0.985 94 I CA -0.315 60.715 61.300 -0.449 0.000 1.260 94 I CB 2.032 39.611 38.000 -0.702 0.000 1.389 94 I HN 0.849 nan 8.210 nan 0.000 0.484 95 T N 2.225 116.645 114.554 -0.223 0.000 2.861 95 T HA 0.628 4.978 4.350 -0.000 0.000 0.287 95 T C -0.803 173.861 174.700 -0.060 0.000 1.003 95 T CA -0.502 61.559 62.100 -0.066 0.000 0.977 95 T CB 1.258 70.087 68.868 -0.065 0.000 0.996 95 T HN 0.384 nan 8.240 nan 0.000 0.448 96 F N 2.018 121.887 119.950 -0.135 0.000 2.399 96 F HA 0.554 5.081 4.527 0.000 0.000 0.334 96 F C 1.672 177.427 175.800 -0.076 0.000 1.097 96 F CA -1.549 56.394 58.000 -0.095 0.000 1.076 96 F CB 1.863 40.799 39.000 -0.107 0.000 1.162 96 F HN 0.719 nan 8.300 nan 0.000 0.495 97 K N 0.782 121.247 120.400 0.109 0.000 2.097 97 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 97 K C 0.103 176.736 176.600 0.056 0.000 1.049 97 K CA 1.157 57.474 56.287 0.050 0.000 0.933 97 K CB 0.140 32.650 32.500 0.016 0.000 0.717 97 K HN 0.504 nan 8.250 nan 0.000 0.442 98 S N -0.750 115.004 115.700 0.090 0.000 2.556 98 S HA 0.387 4.857 4.470 -0.000 0.000 0.280 98 S C -1.470 173.152 174.600 0.035 0.000 1.141 98 S CA -0.603 57.618 58.200 0.036 0.000 0.883 98 S CB 1.107 64.313 63.200 0.011 0.000 1.103 98 S HN 0.198 nan 8.310 nan 0.000 0.453 99 V N 1.536 121.415 119.914 -0.059 0.000 2.994 99 V HA 1.039 5.159 4.120 -0.000 0.000 0.318 99 V C -0.100 175.937 176.094 -0.095 0.000 1.085 99 V CA 0.000 62.216 62.300 -0.140 0.000 0.998 99 V CB 1.371 33.002 31.823 -0.319 0.000 1.063 99 V HN 1.174 nan 8.190 nan 0.000 0.447 100 T N -0.247 114.249 114.554 -0.096 0.000 2.865 100 T HA 0.516 4.866 4.350 -0.000 0.000 0.294 100 T C 0.605 175.274 174.700 -0.052 0.000 1.119 100 T CA -0.744 61.322 62.100 -0.057 0.000 1.007 100 T CB 1.909 70.756 68.868 -0.034 0.000 1.225 100 T HN 0.679 nan 8.240 nan 0.000 0.515 101 R N 0.297 120.784 120.500 -0.022 0.000 2.200 101 R HA -0.057 4.283 4.340 -0.000 0.000 0.234 101 R C 1.976 178.297 176.300 0.034 0.000 1.127 101 R CA 1.227 57.329 56.100 0.003 0.000 0.989 101 R CB -0.184 30.124 30.300 0.013 0.000 0.869 101 R HN 0.668 nan 8.270 nan 0.000 0.459 102 E N 0.826 121.041 120.200 0.026 0.000 2.219 102 E HA -0.182 4.168 4.350 -0.000 0.000 0.198 102 E C 0.494 177.144 176.600 0.083 0.000 0.998 102 E CA 1.054 57.492 56.400 0.063 0.000 0.818 102 E CB -0.045 29.673 29.700 0.029 0.000 0.741 102 E HN 0.463 nan 8.360 nan 0.000 0.477 103 D N 0.798 121.184 120.400 -0.023 0.000 2.358 103 D HA 0.028 4.668 4.640 -0.000 0.000 0.224 103 D C -0.106 176.232 176.300 0.064 0.000 1.123 103 D CA 0.144 54.049 54.000 -0.158 0.000 0.833 103 D CB 0.255 40.923 40.800 -0.221 0.000 0.946 103 D HN -0.079 nan 8.370 nan 0.000 0.505 104 T N 0.903 115.569 114.554 0.186 0.000 2.814 104 T HA 0.524 4.874 4.350 -0.000 0.000 0.297 104 T C 0.695 175.663 174.700 0.447 0.000 0.956 104 T CA -0.203 62.038 62.100 0.235 0.000 1.123 104 T CB 1.627 70.580 68.868 0.141 0.000 0.902 104 T HN 0.269 nan 8.240 nan 0.000 0.528 105 G N 1.882 110.987 108.800 0.508 0.000 2.323 105 G HA2 0.410 4.370 3.960 -0.000 0.000 0.291 105 G HA3 0.410 4.370 3.960 -0.000 0.000 0.291 105 G C -1.178 173.991 174.900 0.449 0.000 1.278 105 G CA -0.854 44.524 45.100 0.464 0.000 0.860 105 G HN 0.504 nan 8.290 nan 0.000 0.504 106 T N 1.452 116.160 114.554 0.257 0.000 2.781 106 T HA 0.512 4.862 4.350 -0.000 0.000 0.305 106 T C -1.153 173.724 174.700 0.296 0.000 1.001 106 T CA 0.081 62.343 62.100 0.270 0.000 0.950 106 T CB 0.154 69.097 68.868 0.126 0.000 0.955 106 T HN 0.307 nan 8.240 nan 0.000 0.471 107 Y N 2.201 122.687 120.300 0.310 0.000 2.350 107 Y HA 0.353 4.903 4.550 -0.000 0.000 0.340 107 Y C 1.216 177.319 175.900 0.339 0.000 1.006 107 Y CA -0.849 57.496 58.100 0.409 0.000 1.166 107 Y CB 0.638 39.393 38.460 0.492 0.000 1.168 107 Y HN 0.438 nan 8.280 nan 0.000 0.502 108 T N 2.994 117.746 114.554 0.330 0.000 2.771 108 T HA 0.287 4.637 4.350 -0.000 0.000 0.281 108 T C -0.647 173.974 174.700 -0.131 0.000 0.982 108 T CA -0.591 61.566 62.100 0.095 0.000 0.978 108 T CB 0.609 69.502 68.868 0.042 0.000 0.930 108 T HN 0.776 nan 8.240 nan 0.000 0.447 109 c N 6.681 124.951 118.600 -0.550 0.000 2.273 109 c HA 0.771 5.341 4.570 -0.000 0.000 0.328 109 c C -0.371 173.346 174.090 -0.622 0.000 1.275 109 c CA -0.762 54.880 56.329 -1.144 0.000 1.704 109 c CB -1.436 39.905 42.510 -1.948 0.000 2.326 109 c HN 0.919 nan 8.230 nan 0.000 0.517 110 M N 5.944 125.246 119.600 -0.496 0.000 2.321 110 M HA 0.527 5.007 4.480 -0.000 0.000 0.315 110 M C -0.925 175.150 176.300 -0.374 0.000 1.052 110 M CA -0.459 54.629 55.300 -0.353 0.000 0.936 110 M CB 2.093 34.630 32.600 -0.105 0.000 1.639 110 M HN 0.361 nan 8.290 nan 0.000 0.433 111 V N 1.680 121.315 119.914 -0.464 0.000 2.380 111 V HA 0.438 4.558 4.120 -0.000 0.000 0.286 111 V C -0.521 175.377 176.094 -0.326 0.000 1.015 111 V CA -0.481 61.475 62.300 -0.574 0.000 0.834 111 V CB 1.576 32.789 31.823 -1.017 0.000 1.009 111 V HN 0.912 nan 8.190 nan 0.000 0.428 112 S N 2.983 118.639 115.700 -0.072 0.000 2.549 112 S HA 0.644 5.114 4.470 -0.000 0.000 0.297 112 S C -0.266 174.491 174.600 0.262 0.000 1.115 112 S CA -0.445 57.908 58.200 0.255 0.000 1.059 112 S CB 1.878 65.237 63.200 0.264 0.000 1.046 112 S HN 0.854 nan 8.310 nan 0.000 0.506 113 E N 1.644 122.110 120.200 0.444 0.000 2.622 113 E HA 0.276 4.626 4.350 -0.000 0.000 0.255 113 E C -0.649 176.062 176.600 0.184 0.000 1.313 113 E CA -0.204 56.424 56.400 0.379 0.000 1.011 113 E CB 0.386 30.225 29.700 0.231 0.000 1.173 113 E HN 0.511 nan 8.360 nan 0.000 0.601 114 E N -0.295 119.986 120.200 0.135 0.000 2.130 114 E HA 0.379 4.729 4.350 -0.000 0.000 0.284 114 E C 0.109 176.747 176.600 0.062 0.000 1.018 114 E CA 0.558 57.008 56.400 0.084 0.000 0.817 114 E CB 0.918 30.660 29.700 0.070 0.000 1.078 114 E HN 0.751 nan 8.360 nan 0.000 0.396 115 G N 2.563 111.392 108.800 0.049 0.000 2.278 115 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.210 115 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.210 115 G C 0.846 175.764 174.900 0.029 0.000 1.000 115 G CA 0.045 45.164 45.100 0.032 0.000 0.635 115 G HN 1.081 nan 8.290 nan 0.000 0.495 116 G N 0.622 109.453 108.800 0.052 0.000 2.147 116 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 116 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 116 G C 0.940 175.866 174.900 0.044 0.000 1.005 116 G CA 1.159 46.289 45.100 0.050 0.000 0.713 116 G HN 1.700 nan 8.290 nan 0.000 0.515 117 N N -0.606 118.119 118.700 0.041 0.000 2.424 117 N HA 0.088 4.828 4.740 -0.000 0.000 0.178 117 N C 0.422 175.948 175.510 0.027 0.000 1.060 117 N CA 0.737 53.801 53.050 0.023 0.000 0.901 117 N CB 0.296 38.785 38.487 0.004 0.000 0.979 117 N HN 0.296 nan 8.380 nan 0.000 0.451 118 S N 0.281 116.007 115.700 0.044 0.000 2.530 118 S HA 0.353 4.823 4.470 -0.000 0.000 0.322 118 S C -1.798 172.942 174.600 0.234 0.000 1.085 118 S CA -0.597 57.600 58.200 -0.005 0.000 1.096 118 S CB 1.075 64.105 63.200 -0.282 0.000 0.988 118 S HN 0.347 nan 8.310 nan 0.000 0.466 119 Y N 1.786 122.142 120.300 0.093 0.000 2.421 119 Y HA 0.667 5.217 4.550 0.000 0.000 0.339 119 Y C -0.089 175.921 175.900 0.183 0.000 0.996 119 Y CA -0.555 57.643 58.100 0.162 0.000 1.046 119 Y CB 1.389 39.892 38.460 0.072 0.000 1.226 119 Y HN 0.733 nan 8.280 nan 0.000 0.445 120 G N 3.813 112.379 108.800 -0.389 0.000 2.569 120 G HA2 0.623 4.583 3.960 -0.000 0.000 0.300 120 G HA3 0.623 4.583 3.960 -0.000 0.000 0.300 120 G C -1.914 172.600 174.900 -0.643 0.000 1.269 120 G CA -0.771 44.134 45.100 -0.325 0.000 0.959 120 G HN 0.598 nan 8.290 nan 0.000 0.478 121 E N -0.932 119.045 120.200 -0.371 0.000 2.431 121 E HA 0.445 4.795 4.350 -0.000 0.000 0.287 121 E C -2.329 174.172 176.600 -0.166 0.000 1.032 121 E CA -0.629 55.574 56.400 -0.329 0.000 0.839 121 E CB 2.741 32.236 29.700 -0.342 0.000 1.218 121 E HN 0.743 nan 8.360 nan 0.000 0.424 122 V N 2.989 122.803 119.914 -0.165 0.000 3.048 122 V HA 0.567 4.687 4.120 -0.000 0.000 0.303 122 V C -1.842 174.212 176.094 -0.067 0.000 1.214 122 V CA -0.607 61.644 62.300 -0.081 0.000 0.984 122 V CB 2.179 33.971 31.823 -0.051 0.000 1.054 122 V HN 0.661 nan 8.190 nan 0.000 0.430 123 K N 4.033 124.442 120.400 0.014 0.000 2.164 123 K HA 0.822 5.142 4.320 -0.000 0.000 0.258 123 K C -1.402 175.279 176.600 0.134 0.000 0.951 123 K CA -0.711 55.625 56.287 0.081 0.000 0.844 123 K CB 2.332 34.881 32.500 0.082 0.000 1.099 123 K HN 0.448 nan 8.250 nan 0.000 0.435 124 V N 2.869 122.924 119.914 0.234 0.000 2.540 124 V HA 0.275 4.395 4.120 -0.000 0.000 0.302 124 V C -0.622 175.622 176.094 0.250 0.000 1.035 124 V CA -0.950 61.488 62.300 0.230 0.000 0.873 124 V CB 1.639 33.637 31.823 0.291 0.000 0.992 124 V HN 0.649 nan 8.190 nan 0.000 0.428 125 K N 4.177 124.679 120.400 0.169 0.000 2.263 125 K HA 0.550 4.870 4.320 -0.000 0.000 0.272 125 K C -1.013 175.656 176.600 0.116 0.000 1.033 125 K CA -0.675 55.716 56.287 0.173 0.000 0.884 125 K CB 1.793 34.367 32.500 0.124 0.000 1.107 125 K HN 0.438 nan 8.250 nan 0.000 0.460 126 L N 5.284 126.593 121.223 0.142 0.000 2.282 126 L HA 0.414 4.754 4.340 -0.000 0.000 0.288 126 L C -1.061 175.838 176.870 0.048 0.000 1.033 126 L CA -0.355 54.495 54.840 0.017 0.000 0.807 126 L CB 0.775 42.748 42.059 -0.143 0.000 1.209 126 L HN 0.472 nan 8.230 nan 0.000 0.423 127 I N 6.853 127.423 120.570 -0.000 0.000 2.411 127 I HA 0.250 4.420 4.170 -0.000 0.000 0.284 127 I C -0.471 175.631 176.117 -0.025 0.000 1.012 127 I CA -0.598 60.708 61.300 0.011 0.000 1.119 127 I CB 1.504 39.513 38.000 0.015 0.000 1.261 127 I HN 0.204 nan 8.210 nan 0.000 0.448 128 V N 7.165 127.063 119.914 -0.026 0.000 2.356 128 V HA 0.249 4.369 4.120 -0.000 0.000 0.258 128 V C 0.896 176.974 176.094 -0.027 0.000 1.065 128 V CA -0.318 61.953 62.300 -0.048 0.000 0.935 128 V CB 0.738 32.521 31.823 -0.066 0.000 1.061 128 V HN 0.511 nan 8.190 nan 0.000 0.484 129 L N 0.000 121.206 121.223 -0.028 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 129 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502