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_K 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 0.000 174.532 174.600 -0.113 0.000 1.055 28 S CA 0.000 58.133 58.200 -0.112 0.000 1.107 28 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 29 V N 1.241 121.040 119.914 -0.191 0.000 2.872 29 V HA 0.711 4.831 4.120 0.000 0.000 0.307 29 V C 0.541 176.657 176.094 0.037 0.000 1.072 29 V CA 0.175 62.365 62.300 -0.184 0.000 1.148 29 V CB 1.242 32.680 31.823 -0.643 0.000 0.954 29 V HN 0.624 nan 8.190 nan 0.000 0.490 30 T N 3.204 117.864 114.554 0.177 0.000 2.807 30 T HA 0.646 4.996 4.350 0.000 0.000 0.279 30 T C -0.953 173.951 174.700 0.340 0.000 0.993 30 T CA -0.396 61.827 62.100 0.205 0.000 0.970 30 T CB 1.142 70.083 68.868 0.122 0.000 0.950 30 T HN 0.868 nan 8.240 nan 0.000 0.441 31 V N 7.864 127.951 119.914 0.289 0.000 2.445 31 V HA 0.464 4.584 4.120 0.000 0.000 0.283 31 V C -0.424 175.814 176.094 0.241 0.000 1.014 31 V CA -0.802 61.659 62.300 0.268 0.000 0.852 31 V CB 0.994 32.918 31.823 0.168 0.000 1.021 31 V HN 1.020 nan 8.190 nan 0.000 0.435 32 H N 1.983 121.108 119.070 0.092 0.000 2.949 32 H HA 0.803 5.359 4.556 0.000 0.000 0.310 32 H C -1.245 174.128 175.328 0.075 0.000 1.405 32 H CA -1.021 55.068 56.048 0.068 0.000 1.253 32 H CB 2.164 31.962 29.762 0.061 0.000 1.932 32 H HN 0.452 nan 8.280 nan 0.000 0.602 33 S N -0.654 114.897 115.700 -0.248 0.000 2.536 33 S HA 0.396 4.866 4.470 0.000 0.000 0.287 33 S C 0.233 174.757 174.600 -0.126 0.000 1.101 33 S CA -0.247 57.823 58.200 -0.217 0.000 0.950 33 S CB 1.507 64.703 63.200 -0.006 0.000 1.056 33 S HN 0.625 nan 8.310 nan 0.000 0.481 34 S N 2.531 118.164 115.700 -0.110 0.000 2.406 34 S HA 0.080 4.550 4.470 0.000 0.000 0.224 34 S C 0.578 175.195 174.600 0.028 0.000 1.030 34 S CA 0.479 58.683 58.200 0.006 0.000 0.958 34 S CB -0.155 63.047 63.200 0.003 0.000 0.811 34 S HN 0.754 nan 8.310 nan 0.000 0.489 35 E N 2.330 122.540 120.200 0.017 0.000 2.561 35 E HA 0.228 4.578 4.350 0.000 0.000 0.225 35 E C -1.956 174.669 176.600 0.041 0.000 1.035 35 E CA -2.446 53.969 56.400 0.024 0.000 0.904 35 E CB 0.683 30.389 29.700 0.009 0.000 1.291 35 E HN 0.113 nan 8.360 nan 0.000 0.444 36 P HA -0.092 nan 4.420 nan 0.000 0.239 36 P C -0.542 176.797 177.300 0.064 0.000 1.184 36 P CA 0.685 63.824 63.100 0.066 0.000 0.760 36 P CB 0.403 32.143 31.700 0.066 0.000 0.884 37 E N -0.214 120.013 120.200 0.046 0.000 2.499 37 E HA 0.264 4.614 4.350 0.000 0.000 0.327 37 E C -1.450 175.158 176.600 0.014 0.000 0.929 37 E CA -0.409 56.014 56.400 0.038 0.000 0.788 37 E CB 1.975 31.698 29.700 0.039 0.000 1.452 37 E HN -0.274 nan 8.360 nan 0.000 0.387 38 V N 3.517 123.428 119.914 -0.005 0.000 2.617 38 V HA 0.556 4.676 4.120 0.000 0.000 0.298 38 V C -0.046 176.026 176.094 -0.037 0.000 1.048 38 V CA -0.497 61.782 62.300 -0.035 0.000 0.964 38 V CB 1.531 33.307 31.823 -0.079 0.000 1.004 38 V HN 0.555 nan 8.190 nan 0.000 0.466 39 R N 4.182 124.659 120.500 -0.038 0.000 2.575 39 R HA 0.662 5.003 4.340 0.000 0.000 0.292 39 R C -1.133 175.141 176.300 -0.043 0.000 1.246 39 R CA -0.241 55.840 56.100 -0.033 0.000 0.973 39 R CB 1.812 32.102 30.300 -0.016 0.000 1.187 39 R HN 0.724 nan 8.270 nan 0.000 0.478 40 I N 2.512 123.045 120.570 -0.061 0.000 2.647 40 I HA 0.548 4.718 4.170 0.000 0.000 0.295 40 I C -2.569 173.513 176.117 -0.058 0.000 1.078 40 I CA -2.715 58.548 61.300 -0.062 0.000 1.048 40 I CB 2.899 40.849 38.000 -0.084 0.000 1.239 40 I HN 0.309 nan 8.210 nan 0.000 0.421 41 P HA 0.047 nan 4.420 nan 0.000 0.268 41 P C -0.879 176.395 177.300 -0.045 0.000 1.208 41 P CA 0.010 63.089 63.100 -0.037 0.000 0.777 41 P CB 0.439 32.122 31.700 -0.028 0.000 0.875 42 E N 1.995 122.173 120.200 -0.038 0.000 2.438 42 E HA -0.086 4.265 4.350 0.000 0.000 0.261 42 E C 0.355 176.934 176.600 -0.035 0.000 1.103 42 E CA 0.233 56.609 56.400 -0.040 0.000 0.959 42 E CB -0.025 29.659 29.700 -0.027 0.000 0.958 42 E HN 0.436 nan 8.360 nan 0.000 0.447 43 N N 1.483 120.162 118.700 -0.035 0.000 2.741 43 N HA -0.189 4.551 4.740 0.000 0.000 0.251 43 N C -1.156 174.340 175.510 -0.023 0.000 1.112 43 N CA 0.824 53.859 53.050 -0.024 0.000 0.750 43 N CB -1.137 37.340 38.487 -0.018 0.000 1.119 43 N HN 0.424 nan 8.380 nan 0.000 0.561 44 N N 0.098 118.777 118.700 -0.034 0.000 2.362 44 N HA 0.524 5.264 4.740 0.000 0.000 0.299 44 N C -2.643 172.850 175.510 -0.029 0.000 1.170 44 N CA -1.122 51.910 53.050 -0.030 0.000 0.825 44 N CB 1.906 40.371 38.487 -0.037 0.000 1.299 44 N HN -0.114 nan 8.380 nan 0.000 0.502 45 P HA 0.318 nan 4.420 nan 0.000 0.281 45 P C -0.905 176.382 177.300 -0.021 0.000 1.249 45 P CA -0.334 62.769 63.100 0.005 0.000 0.810 45 P CB 1.270 32.973 31.700 0.005 0.000 1.008 46 V N 1.774 121.683 119.914 -0.008 0.000 3.048 46 V HA 0.480 4.601 4.120 0.000 0.000 0.303 46 V C -1.621 174.465 176.094 -0.013 0.000 1.214 46 V CA -0.781 61.485 62.300 -0.056 0.000 0.984 46 V CB 2.162 33.891 31.823 -0.157 0.000 1.054 46 V HN 0.446 nan 8.190 nan 0.000 0.430 47 K N 6.146 126.517 120.400 -0.048 0.000 2.376 47 K HA 0.638 4.959 4.320 0.000 0.000 0.257 47 K C -1.638 174.908 176.600 -0.090 0.000 0.939 47 K CA -0.724 55.529 56.287 -0.057 0.000 0.809 47 K CB 1.642 34.106 32.500 -0.060 0.000 1.121 47 K HN 0.748 nan 8.250 nan 0.000 0.425 48 L N 3.859 124.994 121.223 -0.145 0.000 2.265 48 L HA 0.250 4.590 4.340 0.000 0.000 0.288 48 L C 0.089 176.942 176.870 -0.028 0.000 1.058 48 L CA -0.669 54.095 54.840 -0.125 0.000 0.809 48 L CB 1.434 43.327 42.059 -0.277 0.000 1.179 48 L HN 0.693 nan 8.230 nan 0.000 0.429 49 S N 1.791 117.530 115.700 0.066 0.000 2.429 49 S HA 0.368 4.838 4.470 0.000 0.000 0.302 49 S C -0.479 174.227 174.600 0.176 0.000 1.115 49 S CA -0.788 57.469 58.200 0.094 0.000 1.095 49 S CB 1.380 64.588 63.200 0.013 0.000 0.987 49 S HN 0.660 nan 8.310 nan 0.000 0.474 50 c N 4.569 123.323 118.600 0.258 0.000 2.335 50 c HA 0.774 5.345 4.570 0.000 0.000 0.318 50 c C 0.405 174.572 174.090 0.128 0.000 1.150 50 c CA -0.355 56.087 56.329 0.188 0.000 1.466 50 c CB -1.126 41.544 42.510 0.267 0.000 2.024 50 c HN 1.070 nan 8.230 nan 0.000 0.429 51 A N 6.233 129.040 122.820 -0.022 0.000 2.252 51 A HA 0.684 5.005 4.320 0.000 0.000 0.309 51 A C -0.766 176.884 177.584 0.111 0.000 1.285 51 A CA -0.312 51.718 52.037 -0.012 0.000 0.900 51 A CB 0.175 19.125 19.000 -0.083 0.000 1.157 51 A HN 1.114 nan 8.150 nan 0.000 0.536 52 Y N 0.545 120.870 120.300 0.041 0.000 2.509 52 Y HA 0.849 5.399 4.550 0.000 0.000 0.341 52 Y C -0.109 175.890 175.900 0.165 0.000 1.038 52 Y CA -1.429 56.727 58.100 0.093 0.000 1.089 52 Y CB 1.577 39.996 38.460 -0.069 0.000 1.241 52 Y HN 0.508 nan 8.280 nan 0.000 0.468 53 S N 0.502 116.409 115.700 0.346 0.000 2.533 53 S HA 0.600 5.070 4.470 0.000 0.000 0.271 53 S C 0.097 174.894 174.600 0.328 0.000 1.143 53 S CA -0.071 58.276 58.200 0.244 0.000 0.891 53 S CB 1.003 64.265 63.200 0.103 0.000 1.105 53 S HN 2.014 nan 8.310 nan 0.000 0.468 54 G N 2.015 110.948 108.800 0.221 0.000 2.192 54 G HA2 -0.120 3.840 3.960 0.000 0.000 0.193 54 G HA3 -0.120 3.840 3.960 0.000 0.000 0.193 54 G C -0.403 174.423 174.900 -0.123 0.000 0.999 54 G CA -0.275 44.825 45.100 0.000 0.000 0.659 54 G HN 0.572 nan 8.290 nan 0.000 0.503 55 F N 1.227 121.263 119.950 0.143 0.000 2.458 55 F HA 0.642 5.169 4.527 0.000 0.000 0.330 55 F C 1.432 177.308 175.800 0.125 0.000 1.082 55 F CA -0.096 57.990 58.000 0.145 0.000 0.995 55 F CB 2.098 41.230 39.000 0.220 0.000 1.170 55 F HN 0.098 nan 8.300 nan 0.000 0.478 56 S N -1.064 114.786 115.700 0.251 0.000 2.641 56 S HA 0.136 4.607 4.470 0.000 0.000 0.239 56 S C 0.501 175.203 174.600 0.170 0.000 1.081 56 S CA 0.034 58.334 58.200 0.166 0.000 0.904 56 S CB 0.089 63.344 63.200 0.091 0.000 0.803 56 S HN 0.335 nan 8.310 nan 0.000 0.510 57 S N 3.784 119.589 115.700 0.175 0.000 2.139 57 S HA 0.456 4.927 4.470 0.000 0.000 0.183 57 S C -2.785 171.907 174.600 0.153 0.000 1.473 57 S CA -1.032 57.250 58.200 0.137 0.000 1.263 57 S CB 1.151 64.407 63.200 0.094 0.000 1.170 57 S HN 0.499 nan 8.310 nan 0.000 0.430 58 P HA 0.386 nan 4.420 nan 0.000 0.281 58 P C -0.974 176.285 177.300 -0.068 0.000 1.249 58 P CA -0.662 62.456 63.100 0.030 0.000 0.810 58 P CB 0.929 32.531 31.700 -0.164 0.000 1.008 59 R N 1.161 121.580 120.500 -0.135 0.000 2.435 59 R HA 0.499 4.839 4.340 0.000 0.000 0.308 59 R C -0.610 175.569 176.300 -0.201 0.000 0.975 59 R CA -0.923 55.103 56.100 -0.123 0.000 0.867 59 R CB 1.657 31.924 30.300 -0.055 0.000 1.171 59 R HN 0.246 nan 8.270 nan 0.000 0.470 60 V N 2.165 121.961 119.914 -0.197 0.000 2.743 60 V HA 0.368 4.488 4.120 0.000 0.000 0.301 60 V C 0.166 176.204 176.094 -0.094 0.000 1.057 60 V CA -0.415 61.778 62.300 -0.179 0.000 1.006 60 V CB 1.598 33.436 31.823 0.025 0.000 1.024 60 V HN 0.802 nan 8.190 nan 0.000 0.473 61 E N 2.315 122.444 120.200 -0.119 0.000 2.321 61 E HA 0.380 4.730 4.350 0.000 0.000 0.281 61 E C -2.292 174.263 176.600 -0.076 0.000 0.910 61 E CA -0.649 55.744 56.400 -0.011 0.000 0.770 61 E CB 1.515 31.211 29.700 -0.007 0.000 1.225 61 E HN 0.578 nan 8.360 nan 0.000 0.417 62 W N 3.185 124.509 121.300 0.041 0.000 2.632 62 W HA 0.516 5.176 4.660 0.000 0.000 0.328 62 W C -0.404 176.140 176.519 0.043 0.000 1.044 62 W CA -0.629 56.759 57.345 0.071 0.000 1.225 62 W CB 1.912 31.442 29.460 0.116 0.000 1.396 62 W HN 0.268 nan 8.180 nan 0.000 0.499 63 K N 2.906 123.471 120.400 0.275 0.000 2.397 63 K HA 0.404 4.724 4.320 0.000 0.000 0.253 63 K C -1.183 175.496 176.600 0.131 0.000 0.932 63 K CA -1.054 55.320 56.287 0.144 0.000 0.795 63 K CB 2.160 34.692 32.500 0.053 0.000 1.159 63 K HN 0.273 nan 8.250 nan 0.000 0.424 64 F N 2.469 122.322 119.950 -0.161 0.000 2.375 64 F HA 0.327 4.854 4.527 0.000 0.000 0.333 64 F C -0.369 175.281 175.800 -0.250 0.000 1.104 64 F CA -0.517 57.209 58.000 -0.457 0.000 1.149 64 F CB 0.927 39.674 39.000 -0.422 0.000 1.190 64 F HN 0.421 nan 8.300 nan 0.000 0.533 65 D N 4.302 124.199 120.400 -0.838 0.000 2.686 65 D HA 0.109 4.749 4.640 0.000 0.000 0.249 65 D C -1.512 174.296 176.300 -0.820 0.000 1.260 65 D CA -0.207 53.372 54.000 -0.703 0.000 0.910 65 D CB 1.563 42.198 40.800 -0.274 0.000 1.323 65 D HN 0.734 nan 8.370 nan 0.000 0.561 66 Q N 2.825 122.146 119.800 -0.800 0.000 2.788 66 Q HA 0.460 4.800 4.340 0.000 0.000 0.261 66 Q C 0.760 176.632 176.000 -0.214 0.000 1.029 66 Q CA -0.179 55.359 55.803 -0.441 0.000 0.848 66 Q CB 0.291 28.808 28.738 -0.368 0.000 1.185 66 Q HN 0.807 nan 8.270 nan 0.000 0.482 67 G N 2.900 111.610 108.800 -0.149 0.000 5.306 67 G HA2 -0.373 3.587 3.960 0.000 0.000 0.318 67 G HA3 -0.373 3.587 3.960 0.000 0.000 0.318 67 G C 0.579 175.423 174.900 -0.093 0.000 1.413 67 G CA 0.541 45.588 45.100 -0.088 0.000 0.981 67 G HN 0.594 nan 8.290 nan 0.000 0.788 68 D N 0.218 120.562 120.400 -0.094 0.000 2.457 68 D HA 0.166 4.806 4.640 0.000 0.000 0.254 68 D C 0.583 176.826 176.300 -0.095 0.000 1.097 68 D CA 1.131 55.084 54.000 -0.080 0.000 0.870 68 D CB 0.374 41.143 40.800 -0.052 0.000 1.253 68 D HN 0.375 nan 8.370 nan 0.000 0.500 69 T N 0.911 115.394 114.554 -0.118 0.000 2.761 69 T HA 0.320 4.670 4.350 0.000 0.000 0.296 69 T C -0.081 174.509 174.700 -0.183 0.000 0.934 69 T CA 0.141 62.173 62.100 -0.115 0.000 1.091 69 T CB 1.450 70.269 68.868 -0.082 0.000 0.896 69 T HN -0.134 nan 8.240 nan 0.000 0.515 70 T N 5.851 120.331 114.554 -0.123 0.000 2.829 70 T HA 0.516 4.866 4.350 0.000 0.000 0.282 70 T C 0.140 174.812 174.700 -0.048 0.000 0.990 70 T CA -0.862 61.163 62.100 -0.125 0.000 1.028 70 T CB 0.795 69.612 68.868 -0.085 0.000 0.951 70 T HN 0.389 nan 8.240 nan 0.000 0.460 71 R N 2.078 122.575 120.500 -0.005 0.000 2.686 71 R HA 0.463 4.803 4.340 0.000 0.000 0.283 71 R C -1.088 175.260 176.300 0.080 0.000 0.978 71 R CA -0.937 55.224 56.100 0.102 0.000 0.897 71 R CB 2.303 32.769 30.300 0.275 0.000 1.192 71 R HN 0.486 nan 8.270 nan 0.000 0.457 72 L N 2.985 124.244 121.223 0.059 0.000 2.290 72 L HA 0.164 4.504 4.340 0.000 0.000 0.284 72 L C 0.617 177.444 176.870 -0.072 0.000 1.078 72 L CA -0.155 54.703 54.840 0.030 0.000 0.815 72 L CB 1.404 43.486 42.059 0.037 0.000 1.162 72 L HN 0.503 nan 8.230 nan 0.000 0.435 73 V N 3.914 123.751 119.914 -0.128 0.000 2.627 73 V HA 0.020 4.140 4.120 0.000 0.000 0.239 73 V C 0.340 176.357 176.094 -0.129 0.000 1.077 73 V CA 0.398 62.443 62.300 -0.425 0.000 1.103 73 V CB 1.077 32.706 31.823 -0.324 0.000 0.802 73 V HN 0.864 nan 8.190 nan 0.000 0.482 74 C N 1.283 120.631 119.300 0.080 0.000 2.686 74 C HA 0.748 5.208 4.460 0.000 0.000 0.318 74 C C -1.542 173.531 174.990 0.137 0.000 1.160 74 C CA -1.028 58.033 59.018 0.073 0.000 1.396 74 C CB 0.802 28.626 27.740 0.141 0.000 1.924 74 C HN 0.605 nan 8.230 nan 0.000 0.471 75 Y N 3.717 123.977 120.300 -0.066 0.000 2.433 75 Y HA 0.606 5.156 4.550 0.000 0.000 0.337 75 Y C 0.083 175.895 175.900 -0.148 0.000 1.026 75 Y CA -0.868 57.182 58.100 -0.083 0.000 1.037 75 Y CB 0.664 39.089 38.460 -0.059 0.000 1.245 75 Y HN 0.758 nan 8.280 nan 0.000 0.443 76 N N 3.509 122.144 118.700 -0.109 0.000 2.738 76 N HA -0.260 4.480 4.740 0.000 0.000 0.249 76 N C -0.780 174.483 175.510 -0.412 0.000 1.047 76 N CA 1.202 54.142 53.050 -0.184 0.000 0.707 76 N CB -1.271 37.182 38.487 -0.057 0.000 0.937 76 N HN 0.954 nan 8.380 nan 0.000 0.545 77 N N -1.972 116.365 118.700 -0.604 0.000 2.721 77 N HA -0.249 4.491 4.740 0.000 0.000 0.249 77 N C -0.176 174.599 175.510 -1.226 0.000 1.072 77 N CA 1.429 53.706 53.050 -1.289 0.000 0.710 77 N CB -0.689 37.453 38.487 -0.576 0.000 0.993 77 N HN 0.734 nan 8.380 nan 0.000 0.547 78 K N 0.548 120.380 120.400 -0.947 0.000 2.553 78 K HA 0.348 4.668 4.320 0.000 0.000 0.250 78 K C -0.562 175.670 176.600 -0.613 0.000 0.953 78 K CA -0.700 55.167 56.287 -0.700 0.000 0.800 78 K CB 1.306 33.375 32.500 -0.718 0.000 1.243 78 K HN -0.122 nan 8.250 nan 0.000 0.435 79 I N 3.848 124.230 120.570 -0.314 0.000 2.529 79 I HA 0.021 4.191 4.170 0.000 0.000 0.284 79 I C 1.345 177.413 176.117 -0.081 0.000 1.082 79 I CA 0.082 61.290 61.300 -0.152 0.000 1.406 79 I CB 0.821 38.788 38.000 -0.056 0.000 1.405 79 I HN 0.785 nan 8.210 nan 0.000 0.548 80 T N 2.566 117.154 114.554 0.057 0.000 2.701 80 T HA 0.282 4.632 4.350 0.000 0.000 0.303 80 T C 1.324 176.126 174.700 0.170 0.000 1.030 80 T CA 0.013 62.247 62.100 0.223 0.000 1.010 80 T CB 0.732 69.747 68.868 0.244 0.000 1.007 80 T HN 0.640 nan 8.240 nan 0.000 0.532 81 A N 1.208 124.129 122.820 0.169 0.000 1.873 81 A HA -0.024 4.296 4.320 0.000 0.000 0.215 81 A C 2.604 180.264 177.584 0.127 0.000 1.186 81 A CA 1.875 53.983 52.037 0.118 0.000 0.616 81 A CB -1.518 17.538 19.000 0.093 0.000 0.823 81 A HN 1.190 nan 8.150 nan 0.000 0.442 82 S N -2.071 113.734 115.700 0.174 0.000 2.493 82 S HA -0.150 4.320 4.470 0.000 0.000 0.243 82 S C 1.251 175.933 174.600 0.135 0.000 0.991 82 S CA 1.556 59.854 58.200 0.162 0.000 0.957 82 S CB -0.511 62.825 63.200 0.227 0.000 0.756 82 S HN 0.610 nan 8.310 nan 0.000 0.521 83 Y N 0.351 120.655 120.300 0.007 0.000 2.423 83 Y HA 0.379 4.930 4.550 0.000 0.000 0.257 83 Y C 1.995 177.854 175.900 -0.068 0.000 1.087 83 Y CA -0.833 57.244 58.100 -0.039 0.000 1.258 83 Y CB -0.078 38.348 38.460 -0.058 0.000 1.237 83 Y HN 0.239 nan 8.280 nan 0.000 0.517 84 E N 1.313 121.576 120.200 0.106 0.000 2.169 84 E HA -0.299 4.051 4.350 0.000 0.000 0.202 84 E C 0.847 177.447 176.600 -0.001 0.000 1.016 84 E CA 2.133 58.554 56.400 0.035 0.000 0.817 84 E CB 0.014 29.733 29.700 0.031 0.000 0.736 84 E HN 0.661 nan 8.360 nan 0.000 0.462 85 D N -0.945 119.448 120.400 -0.011 0.000 2.363 85 D HA -0.137 4.503 4.640 0.000 0.000 0.220 85 D C 1.026 177.300 176.300 -0.043 0.000 0.994 85 D CA 0.728 54.712 54.000 -0.027 0.000 0.890 85 D CB -0.009 40.775 40.800 -0.027 0.000 0.906 85 D HN 0.320 nan 8.370 nan 0.000 0.530 86 R N -1.123 119.338 120.500 -0.065 0.000 2.517 86 R HA 0.434 4.774 4.340 0.000 0.000 0.434 86 R C -1.418 174.784 176.300 -0.164 0.000 0.884 86 R CA -0.482 55.570 56.100 -0.080 0.000 1.090 86 R CB -0.005 30.261 30.300 -0.057 0.000 1.601 86 R HN 0.003 nan 8.270 nan 0.000 0.579 87 V N 1.045 120.847 119.914 -0.187 0.000 2.752 87 V HA 0.480 4.600 4.120 0.000 0.000 0.302 87 V C -0.516 175.464 176.094 -0.189 0.000 1.133 87 V CA -0.313 61.782 62.300 -0.341 0.000 0.919 87 V CB 2.159 33.703 31.823 -0.465 0.000 1.026 87 V HN 0.429 nan 8.190 nan 0.000 0.429 88 T N 1.578 116.029 114.554 -0.172 0.000 2.918 88 T HA 0.798 5.148 4.350 0.000 0.000 0.286 88 T C -0.760 173.907 174.700 -0.055 0.000 1.026 88 T CA -0.504 61.549 62.100 -0.078 0.000 1.031 88 T CB 1.956 70.788 68.868 -0.060 0.000 1.046 88 T HN 0.417 nan 8.240 nan 0.000 0.479 89 F N 1.999 121.876 119.950 -0.123 0.000 2.378 89 F HA 0.810 5.337 4.527 0.000 0.000 0.325 89 F C -1.100 174.670 175.800 -0.049 0.000 1.097 89 F CA -1.348 56.594 58.000 -0.097 0.000 1.079 89 F CB 0.811 39.766 39.000 -0.076 0.000 1.240 89 F HN 0.628 nan 8.300 nan 0.000 0.519 90 L N 4.775 125.192 121.223 -1.343 0.000 2.612 90 L HA 0.258 4.598 4.340 0.000 0.000 0.256 90 L C -2.161 174.064 176.870 -1.075 0.000 0.949 90 L CA -1.618 52.675 54.840 -0.913 0.000 0.867 90 L CB 2.579 44.399 42.059 -0.398 0.000 1.417 90 L HN 0.348 nan 8.230 nan 0.000 0.414 91 P HA -0.091 nan 4.420 nan 0.000 0.231 91 P C 0.883 178.187 177.300 0.007 0.000 1.158 91 P CA 0.965 64.019 63.100 -0.076 0.000 0.763 91 P CB 0.094 31.818 31.700 0.040 0.000 0.805 92 T N -5.500 108.985 114.554 -0.114 0.000 3.085 92 T HA 0.552 4.902 4.350 0.000 0.000 0.264 92 T C 0.651 175.356 174.700 0.007 0.000 1.019 92 T CA -0.010 62.068 62.100 -0.036 0.000 0.910 92 T CB 0.165 68.992 68.868 -0.069 0.000 1.059 92 T HN 0.179 nan 8.240 nan 0.000 0.542 93 G N 1.756 110.539 108.800 -0.029 0.000 2.317 93 G HA2 0.277 4.238 3.960 0.000 0.000 0.445 93 G HA3 0.277 4.238 3.960 0.000 0.000 0.445 93 G C -1.001 173.745 174.900 -0.257 0.000 1.486 93 G CA -0.711 44.391 45.100 0.003 0.000 0.991 93 G HN 0.809 nan 8.290 nan 0.000 0.660 94 I N -0.921 119.365 120.570 -0.473 0.000 2.499 94 I HA 0.884 5.054 4.170 0.000 0.000 0.296 94 I C 0.459 176.398 176.117 -0.296 0.000 0.992 94 I CA -0.317 60.712 61.300 -0.451 0.000 1.297 94 I CB 2.025 39.620 38.000 -0.674 0.000 1.410 94 I HN 0.859 nan 8.210 nan 0.000 0.507 95 T N 1.603 116.025 114.554 -0.219 0.000 2.893 95 T HA 0.631 4.981 4.350 0.000 0.000 0.291 95 T C -0.858 173.788 174.700 -0.090 0.000 1.028 95 T CA -0.529 61.529 62.100 -0.071 0.000 0.995 95 T CB 1.425 70.253 68.868 -0.067 0.000 1.051 95 T HN 0.385 nan 8.240 nan 0.000 0.470 96 F N 1.895 121.770 119.950 -0.126 0.000 2.421 96 F HA 0.543 5.070 4.527 0.000 0.000 0.337 96 F C 1.720 177.478 175.800 -0.071 0.000 1.105 96 F CA -1.398 56.548 58.000 -0.089 0.000 1.049 96 F CB 1.920 40.859 39.000 -0.102 0.000 1.139 96 F HN 0.757 nan 8.300 nan 0.000 0.479 97 K N 0.825 121.273 120.400 0.081 0.000 2.057 97 K HA -0.050 4.270 4.320 0.000 0.000 0.207 97 K C 0.160 176.795 176.600 0.057 0.000 1.049 97 K CA 1.252 57.562 56.287 0.039 0.000 0.931 97 K CB 0.132 32.636 32.500 0.007 0.000 0.714 97 K HN 0.523 nan 8.250 nan 0.000 0.440 98 S N -0.525 115.232 115.700 0.095 0.000 2.542 98 S HA 0.365 4.835 4.470 0.000 0.000 0.276 98 S C -1.269 173.372 174.600 0.069 0.000 1.148 98 S CA -0.698 57.533 58.200 0.052 0.000 0.886 98 S CB 1.400 64.612 63.200 0.020 0.000 1.109 98 S HN 0.167 nan 8.310 nan 0.000 0.458 99 V N 1.476 121.377 119.914 -0.021 0.000 3.096 99 V HA 1.037 5.157 4.120 0.000 0.000 0.319 99 V C -0.116 175.933 176.094 -0.074 0.000 1.103 99 V CA -0.085 62.157 62.300 -0.097 0.000 1.016 99 V CB 1.358 33.008 31.823 -0.287 0.000 1.090 99 V HN 1.150 nan 8.190 nan 0.000 0.449 100 T N -0.828 113.677 114.554 -0.080 0.000 2.865 100 T HA 0.515 4.865 4.350 0.000 0.000 0.294 100 T C 0.622 175.294 174.700 -0.047 0.000 1.119 100 T CA -0.801 61.270 62.100 -0.049 0.000 1.007 100 T CB 1.941 70.793 68.868 -0.028 0.000 1.225 100 T HN 0.681 nan 8.240 nan 0.000 0.515 101 R N 0.339 120.827 120.500 -0.019 0.000 2.200 101 R HA -0.069 4.271 4.340 0.000 0.000 0.234 101 R C 1.913 178.233 176.300 0.033 0.000 1.127 101 R CA 1.221 57.324 56.100 0.005 0.000 0.989 101 R CB -0.207 30.101 30.300 0.015 0.000 0.869 101 R HN 0.690 nan 8.270 nan 0.000 0.459 102 E N 0.825 121.040 120.200 0.025 0.000 2.219 102 E HA -0.181 4.169 4.350 0.000 0.000 0.198 102 E C 0.558 177.197 176.600 0.065 0.000 0.998 102 E CA 1.053 57.487 56.400 0.056 0.000 0.818 102 E CB -0.055 29.659 29.700 0.024 0.000 0.741 102 E HN 0.445 nan 8.360 nan 0.000 0.477 103 D N 0.830 121.210 120.400 -0.034 0.000 2.358 103 D HA 0.029 4.669 4.640 0.000 0.000 0.224 103 D C -0.085 176.253 176.300 0.063 0.000 1.123 103 D CA 0.162 54.065 54.000 -0.162 0.000 0.833 103 D CB 0.266 40.938 40.800 -0.213 0.000 0.946 103 D HN -0.067 nan 8.370 nan 0.000 0.505 104 T N 0.779 115.440 114.554 0.178 0.000 2.851 104 T HA 0.526 4.876 4.350 0.000 0.000 0.298 104 T C 0.715 175.685 174.700 0.450 0.000 0.977 104 T CA -0.198 62.043 62.100 0.234 0.000 1.126 104 T CB 1.723 70.675 68.868 0.140 0.000 0.916 104 T HN 0.272 nan 8.240 nan 0.000 0.529 105 G N 1.797 110.896 108.800 0.498 0.000 2.336 105 G HA2 0.406 4.366 3.960 0.000 0.000 0.286 105 G HA3 0.406 4.366 3.960 0.000 0.000 0.286 105 G C -1.235 173.921 174.900 0.428 0.000 1.269 105 G CA -0.802 44.566 45.100 0.446 0.000 0.873 105 G HN 0.539 nan 8.290 nan 0.000 0.494 106 T N 1.419 116.127 114.554 0.256 0.000 2.874 106 T HA 0.527 4.877 4.350 0.000 0.000 0.321 106 T C -1.271 173.611 174.700 0.302 0.000 1.075 106 T CA 0.013 62.277 62.100 0.273 0.000 0.966 106 T CB 0.253 69.196 68.868 0.125 0.000 1.001 106 T HN 0.320 nan 8.240 nan 0.000 0.476 107 Y N 2.223 122.701 120.300 0.296 0.000 2.365 107 Y HA 0.343 4.893 4.550 0.000 0.000 0.340 107 Y C 1.236 177.332 175.900 0.326 0.000 1.016 107 Y CA -0.844 57.494 58.100 0.397 0.000 1.196 107 Y CB 0.545 39.300 38.460 0.491 0.000 1.167 107 Y HN 0.424 nan 8.280 nan 0.000 0.509 108 T N 3.073 117.815 114.554 0.314 0.000 2.749 108 T HA 0.268 4.618 4.350 0.000 0.000 0.287 108 T C -0.573 174.033 174.700 -0.155 0.000 0.970 108 T CA -0.558 61.587 62.100 0.076 0.000 0.980 108 T CB 0.500 69.378 68.868 0.018 0.000 0.924 108 T HN 0.768 nan 8.240 nan 0.000 0.456 109 c N 6.767 125.039 118.600 -0.546 0.000 2.273 109 c HA 0.756 5.326 4.570 0.000 0.000 0.328 109 c C -0.295 173.451 174.090 -0.572 0.000 1.275 109 c CA -0.769 54.876 56.329 -1.140 0.000 1.704 109 c CB -1.381 39.955 42.510 -1.957 0.000 2.326 109 c HN 0.914 nan 8.230 nan 0.000 0.517 110 M N 5.690 125.017 119.600 -0.456 0.000 2.383 110 M HA 0.540 5.020 4.480 0.000 0.000 0.325 110 M C -0.888 175.231 176.300 -0.301 0.000 1.092 110 M CA -0.496 54.644 55.300 -0.265 0.000 0.961 110 M CB 2.116 34.623 32.600 -0.155 0.000 1.672 110 M HN 0.351 nan 8.290 nan 0.000 0.438 111 V N 1.633 121.378 119.914 -0.282 0.000 2.357 111 V HA 0.379 4.499 4.120 0.000 0.000 0.281 111 V C -0.534 175.409 176.094 -0.250 0.000 1.015 111 V CA -0.492 61.527 62.300 -0.467 0.000 0.827 111 V CB 1.471 32.773 31.823 -0.868 0.000 1.018 111 V HN 0.913 nan 8.190 nan 0.000 0.432 112 S N 3.083 118.717 115.700 -0.110 0.000 2.525 112 S HA 0.641 5.111 4.470 0.000 0.000 0.290 112 S C -0.269 174.456 174.600 0.210 0.000 1.152 112 S CA -0.431 57.856 58.200 0.144 0.000 1.072 112 S CB 1.831 65.091 63.200 0.099 0.000 1.027 112 S HN 0.846 nan 8.310 nan 0.000 0.500 113 E N 1.828 122.260 120.200 0.386 0.000 2.602 113 E HA 0.285 4.636 4.350 0.000 0.000 0.255 113 E C -0.659 176.046 176.600 0.175 0.000 1.268 113 E CA -0.306 56.299 56.400 0.342 0.000 1.007 113 E CB 0.426 30.254 29.700 0.213 0.000 1.208 113 E HN 0.519 nan 8.360 nan 0.000 0.584 114 E N -0.109 120.169 120.200 0.131 0.000 2.194 114 E HA 0.360 4.710 4.350 0.000 0.000 0.284 114 E C 0.163 176.807 176.600 0.073 0.000 1.035 114 E CA 0.635 57.086 56.400 0.086 0.000 0.836 114 E CB 0.927 30.669 29.700 0.070 0.000 1.070 114 E HN 0.766 nan 8.360 nan 0.000 0.401 115 G N 2.609 111.451 108.800 0.070 0.000 2.278 115 G HA2 -0.247 3.713 3.960 0.000 0.000 0.210 115 G HA3 -0.247 3.713 3.960 0.000 0.000 0.210 115 G C 0.838 175.791 174.900 0.088 0.000 1.000 115 G CA 0.040 45.178 45.100 0.063 0.000 0.635 115 G HN 1.094 nan 8.290 nan 0.000 0.495 116 G N 0.614 109.491 108.800 0.128 0.000 2.147 116 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 116 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 116 G C 0.884 175.980 174.900 0.327 0.000 1.005 116 G CA 1.132 46.358 45.100 0.209 0.000 0.713 116 G HN 1.706 nan 8.290 nan 0.000 0.515 117 N N -0.709 118.096 118.700 0.175 0.000 2.392 117 N HA 0.098 4.838 4.740 0.000 0.000 0.177 117 N C 0.368 175.758 175.510 -0.200 0.000 1.066 117 N CA 0.650 53.752 53.050 0.087 0.000 0.895 117 N CB 0.382 38.877 38.487 0.014 0.000 0.988 117 N HN 0.285 nan 8.380 nan 0.000 0.457 118 S N 0.775 116.373 115.700 -0.171 0.000 2.596 118 S HA 0.464 4.934 4.470 0.000 0.000 0.318 118 S C -1.444 173.110 174.600 -0.078 0.000 1.097 118 S CA -0.733 57.250 58.200 -0.361 0.000 1.080 118 S CB 0.462 63.425 63.200 -0.395 0.000 0.991 118 S HN 0.309 nan 8.310 nan 0.000 0.471 119 Y N -0.177 120.192 120.300 0.114 0.000 2.442 119 Y HA 0.879 5.429 4.550 0.000 0.000 0.344 119 Y C 0.234 176.248 175.900 0.190 0.000 0.976 119 Y CA -1.311 56.892 58.100 0.171 0.000 1.040 119 Y CB 1.087 39.592 38.460 0.075 0.000 1.228 119 Y HN 0.649 nan 8.280 nan 0.000 0.451 120 G N 0.923 109.920 108.800 0.328 0.000 2.605 120 G HA2 0.669 4.629 3.960 0.000 0.000 0.296 120 G HA3 0.669 4.629 3.960 0.000 0.000 0.296 120 G C -1.911 173.041 174.900 0.086 0.000 1.304 120 G CA -0.907 44.326 45.100 0.222 0.000 0.941 120 G HN 0.743 nan 8.290 nan 0.000 0.475 121 E N -0.948 119.284 120.200 0.052 0.000 2.388 121 E HA 0.467 4.817 4.350 0.000 0.000 0.282 121 E C -2.299 174.294 176.600 -0.011 0.000 1.026 121 E CA -0.642 55.745 56.400 -0.021 0.000 0.820 121 E CB 2.853 32.549 29.700 -0.006 0.000 1.226 121 E HN 0.735 nan 8.360 nan 0.000 0.432 122 V N 2.897 122.773 119.914 -0.063 0.000 3.077 122 V HA 0.548 4.668 4.120 0.000 0.000 0.299 122 V C -1.876 174.199 176.094 -0.032 0.000 1.276 122 V CA -0.595 61.692 62.300 -0.021 0.000 0.993 122 V CB 2.190 34.015 31.823 0.003 0.000 1.076 122 V HN 0.659 nan 8.190 nan 0.000 0.434 123 K N 3.934 124.355 120.400 0.035 0.000 2.207 123 K HA 0.833 5.153 4.320 0.000 0.000 0.255 123 K C -1.358 175.327 176.600 0.141 0.000 0.941 123 K CA -0.661 55.679 56.287 0.089 0.000 0.825 123 K CB 2.327 34.878 32.500 0.085 0.000 1.119 123 K HN 0.470 nan 8.250 nan 0.000 0.430 124 V N 2.461 122.516 119.914 0.236 0.000 2.604 124 V HA 0.327 4.448 4.120 0.000 0.000 0.305 124 V C -0.562 175.679 176.094 0.245 0.000 1.043 124 V CA -0.897 61.538 62.300 0.225 0.000 0.888 124 V CB 1.768 33.756 31.823 0.275 0.000 0.995 124 V HN 0.628 nan 8.190 nan 0.000 0.429 125 K N 3.448 123.946 120.400 0.165 0.000 2.265 125 K HA 0.630 4.950 4.320 0.000 0.000 0.267 125 K C -1.348 175.318 176.600 0.109 0.000 0.994 125 K CA -0.668 55.720 56.287 0.169 0.000 0.860 125 K CB 1.430 34.002 32.500 0.120 0.000 1.099 125 K HN 0.517 nan 8.250 nan 0.000 0.448 126 L N 6.177 127.481 121.223 0.135 0.000 2.313 126 L HA 0.455 4.795 4.340 0.000 0.000 0.283 126 L C -1.207 175.690 176.870 0.044 0.000 1.013 126 L CA -0.427 54.415 54.840 0.004 0.000 0.816 126 L CB 1.144 43.093 42.059 -0.184 0.000 1.236 126 L HN 0.507 nan 8.230 nan 0.000 0.419 127 I N 7.053 127.621 120.570 -0.003 0.000 2.405 127 I HA 0.256 4.426 4.170 0.000 0.000 0.280 127 I C -0.326 175.774 176.117 -0.027 0.000 1.027 127 I CA -0.553 60.752 61.300 0.007 0.000 1.161 127 I CB 1.212 39.219 38.000 0.012 0.000 1.300 127 I HN 0.231 nan 8.210 nan 0.000 0.463 128 V N 7.161 127.057 119.914 -0.030 0.000 2.455 128 V HA 0.277 4.397 4.120 0.000 0.000 0.273 128 V C 0.763 176.842 176.094 -0.025 0.000 1.045 128 V CA -0.253 62.017 62.300 -0.050 0.000 0.976 128 V CB 1.206 32.992 31.823 -0.061 0.000 0.993 128 V HN 0.478 nan 8.190 nan 0.000 0.475 129 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 54.830 54.840 -0.016 0.000 0.813 129 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502