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 3k12_1_C DATA FIRST_RESID 4 DATA SEQUENCE HIERFEVVKR RAEXALHGNT VYIGGQVADD PSGDIQDQTR QILENIDRLL DATA SEQUENCE QSVGSDRGQV LSVRILLAHR EDYAGLNQVW DQWFPEGRAP TRACSLAELI DATA SEQUENCE DPRWRVEXIV VAARE 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.377 175.328 0.082 0.000 0.993 4 H CA 0.000 56.079 56.048 0.052 0.000 1.023 4 H CB 0.000 29.792 29.762 0.051 0.000 1.292 5 I N 2.397 123.004 120.570 0.062 0.000 2.598 5 I HA -0.004 4.165 4.170 -0.000 0.000 0.284 5 I C 0.213 176.336 176.117 0.010 0.000 1.140 5 I CA 0.725 62.043 61.300 0.030 0.000 1.420 5 I CB 0.659 38.660 38.000 0.001 0.000 1.387 5 I HN 0.401 nan 8.210 nan 0.000 0.553 6 E N 7.161 127.373 120.200 0.020 0.000 2.175 6 E HA 0.495 4.845 4.350 -0.000 0.000 0.278 6 E C -0.737 175.762 176.600 -0.168 0.000 0.969 6 E CA -0.763 55.577 56.400 -0.101 0.000 0.796 6 E CB 1.492 31.169 29.700 -0.039 0.000 1.104 6 E HN 0.473 nan 8.360 nan 0.000 0.395 7 R N 2.119 122.385 120.500 -0.390 0.000 2.778 7 R HA 0.594 4.934 4.340 -0.000 0.000 0.277 7 R C -0.977 174.932 176.300 -0.651 0.000 0.977 7 R CA -0.784 55.145 56.100 -0.286 0.000 0.950 7 R CB 1.316 31.552 30.300 -0.105 0.000 1.165 7 R HN 0.358 nan 8.270 nan 0.000 0.474 8 F N 0.056 120.022 119.950 0.027 0.000 2.565 8 F HA 0.248 4.774 4.527 -0.000 0.000 0.313 8 F C -0.145 175.668 175.800 0.020 0.000 1.091 8 F CA -0.973 57.041 58.000 0.024 0.000 0.915 8 F CB 1.886 40.901 39.000 0.026 0.000 1.208 8 F HN 0.565 nan 8.300 nan 0.000 0.453 9 E N 0.593 120.898 120.200 0.174 0.000 2.291 9 E HA -0.115 4.235 4.350 -0.000 0.000 0.181 9 E C -1.347 175.295 176.600 0.070 0.000 1.480 9 E CA -0.073 56.391 56.400 0.106 0.000 0.674 9 E CB -0.996 28.768 29.700 0.107 0.000 1.108 9 E HN 0.247 nan 8.360 nan 0.000 0.357 10 V N 1.258 121.196 119.914 0.039 0.000 2.427 10 V HA 0.587 4.707 4.120 -0.000 0.000 0.286 10 V C 0.746 176.851 176.094 0.017 0.000 1.034 10 V CA -0.393 61.920 62.300 0.022 0.000 0.893 10 V CB 1.506 33.326 31.823 -0.005 0.000 0.982 10 V HN 0.322 nan 8.190 nan 0.000 0.452 11 V N 2.074 122.000 119.914 0.019 0.000 3.156 11 V HA 0.577 4.697 4.120 -0.000 0.000 0.311 11 V C 0.914 177.015 176.094 0.013 0.000 1.208 11 V CA -0.882 61.428 62.300 0.017 0.000 1.063 11 V CB 1.821 33.658 31.823 0.023 0.000 1.098 11 V HN 0.586 nan 8.190 nan 0.000 0.452 12 K N -0.495 119.912 120.400 0.012 0.000 2.103 12 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 12 K C 2.207 178.814 176.600 0.011 0.000 1.048 12 K CA 2.256 58.548 56.287 0.009 0.000 0.930 12 K CB -0.159 32.346 32.500 0.009 0.000 0.716 12 K HN 0.678 nan 8.250 nan 0.000 0.444 13 R N 0.974 121.484 120.500 0.017 0.000 2.119 13 R HA -0.053 4.287 4.340 -0.000 0.000 0.222 13 R C 0.242 176.553 176.300 0.019 0.000 1.088 13 R CA 0.800 56.912 56.100 0.020 0.000 0.984 13 R CB 0.297 30.614 30.300 0.029 0.000 0.884 13 R HN 0.138 nan 8.270 nan 0.000 0.447 14 R N -2.053 118.460 120.500 0.020 0.000 2.709 14 R HA 0.441 4.781 4.340 -0.000 0.000 0.270 14 R C -1.990 174.326 176.300 0.027 0.000 1.038 14 R CA -0.622 55.491 56.100 0.022 0.000 0.872 14 R CB 0.764 31.081 30.300 0.027 0.000 1.259 14 R HN 0.002 nan 8.270 nan 0.000 0.473 15 A N 1.671 124.510 122.820 0.033 0.000 2.306 15 A HA 0.468 4.788 4.320 -0.000 0.000 0.314 15 A C -0.119 177.509 177.584 0.072 0.000 1.164 15 A CA -0.690 51.380 52.037 0.055 0.000 0.822 15 A CB 0.764 19.799 19.000 0.058 0.000 1.130 15 A HN 0.686 nan 8.150 nan 0.000 0.496 19 L N 2.823 124.251 121.223 0.342 0.000 2.296 19 L HA 0.658 4.998 4.340 -0.000 0.000 0.286 19 L C -0.290 176.734 176.870 0.257 0.000 1.023 19 L CA 0.020 55.034 54.840 0.289 0.000 0.812 19 L CB 1.110 43.344 42.059 0.293 0.000 1.223 19 L HN 0.798 nan 8.230 nan 0.000 0.421 20 H N 5.400 124.552 119.070 0.138 0.000 2.887 20 H HA 0.456 5.012 4.556 -0.000 0.000 0.300 20 H C 0.598 175.931 175.328 0.008 0.000 1.038 20 H CA 0.082 56.162 56.048 0.052 0.000 1.352 20 H CB 0.843 30.685 29.762 0.133 0.000 1.473 20 H HN 0.959 nan 8.280 nan 0.000 0.503 21 G N 4.921 113.570 108.800 -0.252 0.000 2.620 21 G HA2 -0.421 3.538 3.960 -0.000 0.000 0.315 21 G HA3 -0.421 3.538 3.960 -0.000 0.000 0.315 21 G C 0.528 175.367 174.900 -0.101 0.000 1.179 21 G CA 0.760 45.716 45.100 -0.240 0.000 0.971 21 G HN 0.704 nan 8.290 nan 0.000 0.544 22 N N 0.829 119.471 118.700 -0.096 0.000 2.214 22 N HA 0.334 5.074 4.740 -0.000 0.000 0.214 22 N C -0.523 174.957 175.510 -0.051 0.000 1.132 22 N CA 0.317 53.336 53.050 -0.053 0.000 0.856 22 N CB 0.655 39.114 38.487 -0.047 0.000 1.020 22 N HN 0.406 nan 8.380 nan 0.000 0.509 23 T N 0.717 115.248 114.554 -0.039 0.000 2.797 23 T HA 0.381 4.731 4.350 -0.000 0.000 0.279 23 T C -0.230 174.432 174.700 -0.064 0.000 0.991 23 T CA -0.412 61.641 62.100 -0.078 0.000 0.979 23 T CB 2.566 71.398 68.868 -0.060 0.000 0.943 23 T HN -0.302 nan 8.240 nan 0.000 0.444 24 V N 3.925 123.724 119.914 -0.192 0.000 2.417 24 V HA 0.438 4.558 4.120 -0.000 0.000 0.291 24 V C -1.195 174.725 176.094 -0.289 0.000 1.024 24 V CA -0.879 61.356 62.300 -0.109 0.000 0.861 24 V CB 0.809 32.584 31.823 -0.080 0.000 0.985 24 V HN 0.820 nan 8.190 nan 0.000 0.436 25 Y N 4.779 125.113 120.300 0.056 0.000 2.328 25 Y HA 0.645 5.195 4.550 -0.000 0.000 0.337 25 Y C 0.095 176.022 175.900 0.044 0.000 0.966 25 Y CA -0.567 57.562 58.100 0.048 0.000 1.136 25 Y CB 1.610 40.099 38.460 0.050 0.000 1.170 25 Y HN 0.447 nan 8.280 nan 0.000 0.470 26 I N 3.199 123.850 120.570 0.134 0.000 2.389 26 I HA 0.447 4.616 4.170 -0.000 0.000 0.288 26 I C 0.800 176.967 176.117 0.083 0.000 0.999 26 I CA -0.522 60.832 61.300 0.090 0.000 1.129 26 I CB 1.500 39.525 38.000 0.042 0.000 1.288 26 I HN 0.794 nan 8.210 nan 0.000 0.444 27 G N 3.748 112.590 108.800 0.070 0.000 2.570 27 G HA2 0.374 4.334 3.960 -0.000 0.000 0.276 27 G HA3 0.374 4.334 3.960 -0.000 0.000 0.276 27 G C 0.331 175.234 174.900 0.006 0.000 1.346 27 G CA -0.499 44.628 45.100 0.045 0.000 1.034 27 G HN 0.750 nan 8.290 nan 0.000 0.512 28 G N -0.469 108.322 108.800 -0.016 0.000 2.254 28 G HA2 0.400 4.360 3.960 -0.000 0.000 0.253 28 G HA3 0.400 4.360 3.960 -0.000 0.000 0.253 28 G C -0.123 174.704 174.900 -0.122 0.000 1.246 28 G CA -0.043 45.019 45.100 -0.063 0.000 0.946 28 G HN 0.316 nan 8.290 nan 0.000 0.474 29 Q N 0.643 120.360 119.800 -0.139 0.000 2.322 29 Q HA 0.485 4.825 4.340 -0.000 0.000 0.265 29 Q C 0.137 175.970 176.000 -0.278 0.000 0.985 29 Q CA -0.617 55.083 55.803 -0.172 0.000 0.849 29 Q CB 1.956 30.634 28.738 -0.099 0.000 1.274 29 Q HN 0.610 nan 8.270 nan 0.000 0.449 30 V N -1.488 118.188 119.914 -0.397 0.000 3.126 30 V HA 0.949 5.069 4.120 -0.000 0.000 0.314 30 V C -0.300 175.583 176.094 -0.352 0.000 1.138 30 V CA -1.407 60.552 62.300 -0.569 0.000 1.034 30 V CB 1.667 32.654 31.823 -1.393 0.000 1.075 30 V HN 0.748 nan 8.190 nan 0.000 0.442 31 A N 0.892 123.552 122.820 -0.265 0.000 2.492 31 A HA 0.308 4.628 4.320 -0.000 0.000 0.254 31 A C 0.854 178.415 177.584 -0.038 0.000 1.091 31 A CA 0.087 52.065 52.037 -0.099 0.000 0.768 31 A CB -0.285 18.704 19.000 -0.017 0.000 1.028 31 A HN 0.954 nan 8.150 nan 0.000 0.498 32 D N 0.685 121.075 120.400 -0.018 0.000 2.178 32 D HA -0.106 4.534 4.640 -0.000 0.000 0.201 32 D C 0.033 176.372 176.300 0.064 0.000 0.980 32 D CA 1.670 55.685 54.000 0.025 0.000 0.842 32 D CB 0.219 41.027 40.800 0.013 0.000 0.948 32 D HN 0.680 nan 8.370 nan 0.000 0.472 33 D N -0.293 120.141 120.400 0.056 0.000 2.458 33 D HA 0.125 4.765 4.640 -0.000 0.000 0.258 33 D C -2.223 174.129 176.300 0.088 0.000 1.134 33 D CA -2.089 51.952 54.000 0.069 0.000 0.915 33 D CB 1.394 42.221 40.800 0.045 0.000 1.028 33 D HN -0.060 nan 8.370 nan 0.000 0.508 34 P HA 0.038 nan 4.420 nan 0.000 0.255 34 P C 0.814 178.185 177.300 0.118 0.000 1.427 34 P CA 0.092 63.297 63.100 0.175 0.000 0.863 34 P CB -0.023 31.882 31.700 0.341 0.000 1.444 35 S N -1.744 114.004 115.700 0.080 0.000 2.461 35 S HA 0.098 4.568 4.470 -0.000 0.000 0.228 35 S C 1.275 175.905 174.600 0.049 0.000 1.005 35 S CA 0.274 58.507 58.200 0.056 0.000 0.942 35 S CB -0.845 62.380 63.200 0.042 0.000 0.776 35 S HN 0.199 nan 8.310 nan 0.000 0.514 36 G N 1.658 110.489 108.800 0.052 0.000 2.543 36 G HA2 0.481 4.440 3.960 -0.000 0.000 0.290 36 G HA3 0.481 4.440 3.960 -0.000 0.000 0.290 36 G C -0.571 174.358 174.900 0.048 0.000 1.310 36 G CA -0.252 44.873 45.100 0.042 0.000 1.025 36 G HN 0.472 nan 8.290 nan 0.000 0.502 37 D N -1.508 118.915 120.400 0.038 0.000 2.414 37 D HA 0.081 4.721 4.640 -0.000 0.000 0.251 37 D C 1.517 177.845 176.300 0.046 0.000 1.252 37 D CA -0.795 53.230 54.000 0.041 0.000 0.999 37 D CB 0.612 41.430 40.800 0.031 0.000 1.093 37 D HN 0.142 nan 8.370 nan 0.000 0.515 38 I N -0.273 120.328 120.570 0.052 0.000 2.208 38 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 38 I C 2.028 178.159 176.117 0.024 0.000 1.097 38 I CA 1.795 63.124 61.300 0.049 0.000 1.363 38 I CB -0.553 37.483 38.000 0.060 0.000 1.051 38 I HN 0.352 nan 8.210 nan 0.000 0.413 39 Q N 0.141 119.954 119.800 0.021 0.000 2.061 39 Q HA -0.262 4.077 4.340 -0.000 0.000 0.204 39 Q C 2.020 178.018 176.000 -0.003 0.000 0.984 39 Q CA 2.288 58.097 55.803 0.010 0.000 0.846 39 Q CB -0.475 28.273 28.738 0.018 0.000 0.902 39 Q HN 0.658 nan 8.270 nan 0.000 0.421 40 D N -0.270 120.135 120.400 0.007 0.000 2.097 40 D HA -0.174 4.466 4.640 -0.000 0.000 0.195 40 D C 1.775 178.067 176.300 -0.013 0.000 0.989 40 D CA 1.197 55.198 54.000 0.002 0.000 0.827 40 D CB 0.127 40.936 40.800 0.015 0.000 0.966 40 D HN 0.251 nan 8.370 nan 0.000 0.456 41 Q N -0.725 119.074 119.800 -0.002 0.000 2.119 41 Q HA -0.095 4.245 4.340 -0.000 0.000 0.201 41 Q C 2.191 178.157 176.000 -0.057 0.000 0.972 41 Q CA 1.528 57.323 55.803 -0.013 0.000 0.847 41 Q CB -0.066 28.684 28.738 0.020 0.000 0.903 41 Q HN 0.317 nan 8.270 nan 0.000 0.433 42 T N 0.896 115.415 114.554 -0.058 0.000 2.708 42 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 42 T C 1.745 176.316 174.700 -0.214 0.000 1.037 42 T CA 1.382 63.421 62.100 -0.101 0.000 1.146 42 T CB -0.193 68.641 68.868 -0.057 0.000 0.865 42 T HN 0.268 nan 8.240 nan 0.000 0.435 43 R N 0.813 121.196 120.500 -0.196 0.000 2.091 43 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 43 R C 2.543 178.713 176.300 -0.217 0.000 1.136 43 R CA 1.534 57.475 56.100 -0.266 0.000 0.959 43 R CB -0.172 30.070 30.300 -0.098 0.000 0.856 43 R HN 0.488 nan 8.270 nan 0.000 0.437 44 Q N 0.049 119.777 119.800 -0.120 0.000 2.061 44 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 44 Q C 2.219 178.152 176.000 -0.112 0.000 0.984 44 Q CA 1.911 57.664 55.803 -0.084 0.000 0.846 44 Q CB -0.120 28.587 28.738 -0.052 0.000 0.902 44 Q HN 0.442 nan 8.270 nan 0.000 0.421 45 I N 0.401 120.886 120.570 -0.142 0.000 2.202 45 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 45 I C 2.131 178.146 176.117 -0.169 0.000 1.091 45 I CA 1.019 62.236 61.300 -0.139 0.000 1.368 45 I CB -0.172 37.751 38.000 -0.129 0.000 1.058 45 I HN 0.198 nan 8.210 nan 0.000 0.410 46 L N 0.206 121.234 121.223 -0.326 0.000 2.083 46 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 46 L C 2.449 179.205 176.870 -0.190 0.000 1.083 46 L CA 1.414 55.960 54.840 -0.491 0.000 0.752 46 L CB -0.568 40.647 42.059 -1.407 0.000 0.899 46 L HN 0.261 nan 8.230 nan 0.000 0.433 47 E N -0.114 120.014 120.200 -0.120 0.000 2.072 47 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 47 E C 1.934 178.554 176.600 0.033 0.000 0.985 47 E CA 0.970 57.416 56.400 0.078 0.000 0.801 47 E CB -0.076 29.666 29.700 0.071 0.000 0.750 47 E HN 0.424 nan 8.360 nan 0.000 0.452 48 N N 0.915 119.605 118.700 -0.017 0.000 2.120 48 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 48 N C 1.884 177.390 175.510 -0.008 0.000 1.024 48 N CA 0.941 53.981 53.050 -0.016 0.000 0.852 48 N CB -0.181 38.284 38.487 -0.037 0.000 1.003 48 N HN 0.178 nan 8.380 nan 0.000 0.424 49 I N 1.017 121.582 120.570 -0.008 0.000 2.208 49 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 49 I C 1.747 177.885 176.117 0.035 0.000 1.097 49 I CA 1.094 62.403 61.300 0.014 0.000 1.363 49 I CB -0.245 37.772 38.000 0.029 0.000 1.051 49 I HN 0.005 nan 8.210 nan 0.000 0.413 50 D N 0.548 120.990 120.400 0.071 0.000 2.116 50 D HA -0.230 4.410 4.640 -0.000 0.000 0.193 50 D C 2.238 178.548 176.300 0.016 0.000 0.998 50 D CA 1.254 55.295 54.000 0.067 0.000 0.836 50 D CB -0.228 40.638 40.800 0.110 0.000 0.951 50 D HN 0.207 nan 8.370 nan 0.000 0.449 51 R N 0.147 120.653 120.500 0.010 0.000 2.073 51 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 51 R C 2.521 178.797 176.300 -0.040 0.000 1.134 51 R CA 0.796 56.890 56.100 -0.011 0.000 0.952 51 R CB -0.359 29.939 30.300 -0.002 0.000 0.850 51 R HN 0.195 nan 8.270 nan 0.000 0.433 52 L N 0.706 121.902 121.223 -0.045 0.000 2.046 52 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 52 L C 2.501 179.291 176.870 -0.133 0.000 1.077 52 L CA 1.188 55.972 54.840 -0.092 0.000 0.747 52 L CB -0.378 41.643 42.059 -0.065 0.000 0.896 52 L HN 0.270 nan 8.230 nan 0.000 0.432 53 L N -0.655 120.522 121.223 -0.078 0.000 2.046 53 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 53 L C 2.777 179.595 176.870 -0.088 0.000 1.077 53 L CA 1.217 56.010 54.840 -0.078 0.000 0.747 53 L CB -0.612 41.432 42.059 -0.026 0.000 0.896 53 L HN 0.415 nan 8.230 nan 0.000 0.432 54 Q N 0.327 120.087 119.800 -0.067 0.000 2.170 54 Q HA -0.212 4.128 4.340 -0.000 0.000 0.203 54 Q C 2.244 178.197 176.000 -0.079 0.000 0.976 54 Q CA 2.029 57.797 55.803 -0.060 0.000 0.858 54 Q CB -0.055 28.658 28.738 -0.041 0.000 0.907 54 Q HN 0.575 nan 8.270 nan 0.000 0.433 55 S N -0.310 115.322 115.700 -0.113 0.000 2.474 55 S HA -0.077 4.393 4.470 -0.000 0.000 0.235 55 S C 1.611 176.095 174.600 -0.193 0.000 0.997 55 S CA 1.031 59.151 58.200 -0.135 0.000 0.949 55 S CB -0.232 62.877 63.200 -0.152 0.000 0.766 55 S HN 0.324 nan 8.310 nan 0.000 0.517 56 V N -3.204 116.570 119.914 -0.233 0.000 3.319 56 V HA 0.723 4.843 4.120 -0.000 0.000 0.317 56 V C 1.266 177.311 176.094 -0.082 0.000 1.411 56 V CA -0.118 62.063 62.300 -0.197 0.000 1.112 56 V CB -0.777 30.857 31.823 -0.315 0.000 1.031 56 V HN 0.700 nan 8.190 nan 0.000 0.448 57 G N 0.310 109.071 108.800 -0.066 0.000 2.137 57 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.237 57 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.237 57 G C 0.177 175.053 174.900 -0.040 0.000 1.002 57 G CA 0.617 45.694 45.100 -0.039 0.000 0.702 57 G HN 1.030 nan 8.290 nan 0.000 0.515 58 S N -0.462 115.206 115.700 -0.053 0.000 2.748 58 S HA 0.804 5.274 4.470 -0.000 0.000 0.299 58 S C -0.125 174.455 174.600 -0.033 0.000 1.119 58 S CA 0.687 58.862 58.200 -0.041 0.000 0.997 58 S CB 1.451 64.622 63.200 -0.048 0.000 1.223 58 S HN 1.089 nan 8.310 nan 0.000 0.541 59 D N -1.283 119.106 120.400 -0.019 0.000 2.713 59 D HA 0.295 4.935 4.640 -0.000 0.000 0.306 59 D C 0.267 176.580 176.300 0.022 0.000 1.299 59 D CA -0.791 53.202 54.000 -0.011 0.000 0.823 59 D CB 0.380 41.165 40.800 -0.026 0.000 1.353 59 D HN 0.359 nan 8.370 nan 0.000 0.447 60 R N -0.467 120.046 120.500 0.023 0.000 2.200 60 R HA -0.009 4.330 4.340 -0.000 0.000 0.234 60 R C 1.574 177.973 176.300 0.165 0.000 1.127 60 R CA 1.643 57.795 56.100 0.086 0.000 0.989 60 R CB -0.569 29.691 30.300 -0.067 0.000 0.869 60 R HN 0.613 nan 8.270 nan 0.000 0.459 61 G N -0.882 107.958 108.800 0.067 0.000 2.985 61 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.209 61 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.209 61 G C 0.644 175.559 174.900 0.025 0.000 1.165 61 G CA -0.173 44.959 45.100 0.054 0.000 0.776 61 G HN 0.349 nan 8.290 nan 0.000 0.541 62 Q N 0.275 120.091 119.800 0.027 0.000 2.175 62 Q HA 0.226 4.566 4.340 -0.000 0.000 0.225 62 Q C -0.350 175.643 176.000 -0.011 0.000 0.837 62 Q CA -0.236 55.565 55.803 -0.004 0.000 1.032 62 Q CB 1.705 30.435 28.738 -0.013 0.000 1.137 62 Q HN 0.222 nan 8.270 nan 0.000 0.483 63 V N 1.312 121.226 119.914 0.001 0.000 2.546 63 V HA 0.100 4.219 4.120 -0.000 0.000 0.284 63 V C 1.100 177.154 176.094 -0.067 0.000 1.050 63 V CA 0.175 62.464 62.300 -0.019 0.000 0.981 63 V CB 1.312 33.151 31.823 0.027 0.000 0.990 63 V HN 0.357 nan 8.190 nan 0.000 0.474 64 L N 2.936 124.123 121.223 -0.059 0.000 2.349 64 L HA 0.237 4.577 4.340 -0.000 0.000 0.200 64 L C 0.838 177.683 176.870 -0.043 0.000 1.064 64 L CA 0.630 55.435 54.840 -0.058 0.000 0.821 64 L CB 0.399 42.418 42.059 -0.066 0.000 1.027 64 L HN 0.810 nan 8.230 nan 0.000 0.476 65 S N -0.911 114.773 115.700 -0.026 0.000 2.536 65 S HA 0.706 5.176 4.470 -0.000 0.000 0.271 65 S C -0.968 173.655 174.600 0.038 0.000 1.134 65 S CA -0.690 57.511 58.200 0.002 0.000 0.897 65 S CB 2.415 65.615 63.200 0.000 0.000 1.094 65 S HN -0.172 nan 8.310 nan 0.000 0.473 66 V N 2.315 122.269 119.914 0.066 0.000 2.525 66 V HA 0.621 4.741 4.120 -0.000 0.000 0.299 66 V C -0.314 175.789 176.094 0.015 0.000 1.034 66 V CA -0.683 61.673 62.300 0.093 0.000 0.863 66 V CB 1.713 33.696 31.823 0.267 0.000 0.999 66 V HN 0.968 nan 8.190 nan 0.000 0.423 67 R N 4.741 125.244 120.500 0.006 0.000 2.221 67 R HA 0.631 4.971 4.340 -0.000 0.000 0.327 67 R C -1.018 175.255 176.300 -0.045 0.000 1.033 67 R CA -0.105 55.980 56.100 -0.024 0.000 0.887 67 R CB 0.534 30.831 30.300 -0.004 0.000 1.057 67 R HN 0.706 nan 8.270 nan 0.000 0.455 68 I N 6.588 127.106 120.570 -0.087 0.000 2.355 68 I HA 0.271 4.441 4.170 -0.000 0.000 0.288 68 I C -0.543 175.534 176.117 -0.068 0.000 0.999 68 I CA -0.736 60.504 61.300 -0.101 0.000 1.163 68 I CB 1.431 39.313 38.000 -0.197 0.000 1.316 68 I HN 0.395 nan 8.210 nan 0.000 0.454 69 L N 7.122 128.317 121.223 -0.047 0.000 2.262 69 L HA 0.455 4.795 4.340 -0.000 0.000 0.288 69 L C -0.657 176.196 176.870 -0.029 0.000 1.035 69 L CA -0.577 54.244 54.840 -0.032 0.000 0.820 69 L CB 1.342 43.392 42.059 -0.014 0.000 1.204 69 L HN 0.426 nan 8.230 nan 0.000 0.424 70 L N 2.885 124.088 121.223 -0.033 0.000 2.296 70 L HA 0.556 4.896 4.340 -0.000 0.000 0.286 70 L C 0.912 177.735 176.870 -0.078 0.000 1.023 70 L CA 0.222 55.045 54.840 -0.027 0.000 0.812 70 L CB 1.725 43.790 42.059 0.010 0.000 1.223 70 L HN 0.650 nan 8.230 nan 0.000 0.421 71 A N 4.033 126.766 122.820 -0.145 0.000 1.897 71 A HA 0.040 4.360 4.320 -0.000 0.000 0.215 71 A C 0.454 177.699 177.584 -0.565 0.000 1.181 71 A CA 1.046 52.842 52.037 -0.401 0.000 0.620 71 A CB -0.400 18.254 19.000 -0.577 0.000 0.821 71 A HN 0.740 nan 8.150 nan 0.000 0.443 72 H N -2.007 117.084 119.070 0.034 0.000 2.689 72 H HA 0.312 4.867 4.556 -0.000 0.000 0.346 72 H C 0.694 176.039 175.328 0.029 0.000 1.037 72 H CA -0.283 55.781 56.048 0.025 0.000 1.234 72 H CB 1.388 31.167 29.762 0.028 0.000 1.572 72 H HN 0.388 nan 8.280 nan 0.000 0.524 73 R N 1.839 122.406 120.500 0.113 0.000 2.117 73 R HA -0.175 4.165 4.340 -0.000 0.000 0.243 73 R C 0.464 176.826 176.300 0.103 0.000 1.143 73 R CA 1.934 58.068 56.100 0.058 0.000 0.968 73 R CB 0.196 30.504 30.300 0.013 0.000 0.863 73 R HN 0.486 nan 8.270 nan 0.000 0.444 74 E N 0.570 120.835 120.200 0.108 0.000 2.331 74 E HA -0.154 4.196 4.350 -0.000 0.000 0.199 74 E C 0.968 177.635 176.600 0.112 0.000 1.008 74 E CA 1.268 57.724 56.400 0.092 0.000 0.843 74 E CB -0.053 29.681 29.700 0.055 0.000 0.761 74 E HN 0.420 nan 8.360 nan 0.000 0.507 75 D N -1.200 119.287 120.400 0.145 0.000 2.340 75 D HA -0.046 4.594 4.640 -0.000 0.000 0.220 75 D C 1.060 177.446 176.300 0.144 0.000 1.039 75 D CA 0.118 54.197 54.000 0.132 0.000 0.866 75 D CB -0.025 40.865 40.800 0.149 0.000 0.913 75 D HN 0.205 nan 8.370 nan 0.000 0.523 76 Y N 2.040 122.352 120.300 0.020 0.000 2.145 76 Y HA -0.208 4.342 4.550 0.000 0.000 0.286 76 Y C 2.224 178.128 175.900 0.006 0.000 1.145 76 Y CA 1.655 59.754 58.100 -0.002 0.000 1.148 76 Y CB -0.347 38.108 38.460 -0.009 0.000 0.981 76 Y HN -0.020 nan 8.280 nan 0.000 0.507 77 A N -0.124 122.706 122.820 0.016 0.000 1.902 77 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 77 A C 2.511 180.059 177.584 -0.061 0.000 1.181 77 A CA 1.765 53.758 52.037 -0.072 0.000 0.623 77 A CB -1.651 17.356 19.000 0.011 0.000 0.818 77 A HN 0.578 nan 8.150 nan 0.000 0.443 78 G N -0.175 108.619 108.800 -0.010 0.000 2.402 78 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.216 78 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.216 78 G C 1.490 176.388 174.900 -0.004 0.000 1.162 78 G CA 1.135 46.237 45.100 0.004 0.000 0.777 78 G HN 0.532 nan 8.290 nan 0.000 0.539 79 L N 1.427 122.637 121.223 -0.022 0.000 1.990 79 L HA -0.107 4.233 4.340 -0.000 0.000 0.213 79 L C 2.234 179.093 176.870 -0.018 0.000 1.072 79 L CA 2.243 57.066 54.840 -0.029 0.000 0.755 79 L CB -0.643 41.378 42.059 -0.063 0.000 0.889 79 L HN 0.097 nan 8.230 nan 0.000 0.432 80 N N -0.478 118.145 118.700 -0.128 0.000 2.309 80 N HA -0.215 4.525 4.740 -0.000 0.000 0.182 80 N C 1.753 177.297 175.510 0.058 0.000 1.018 80 N CA 1.285 54.295 53.050 -0.068 0.000 0.876 80 N CB -0.346 37.983 38.487 -0.265 0.000 0.972 80 N HN 0.638 nan 8.380 nan 0.000 0.434 81 Q N 0.930 120.744 119.800 0.022 0.000 2.061 81 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 81 Q C 1.658 177.709 176.000 0.086 0.000 0.984 81 Q CA 1.464 57.295 55.803 0.047 0.000 0.846 81 Q CB 0.164 28.919 28.738 0.028 0.000 0.902 81 Q HN 0.115 nan 8.270 nan 0.000 0.421 82 V N 0.235 120.204 119.914 0.092 0.000 2.323 82 V HA -0.207 3.913 4.120 -0.000 0.000 0.244 82 V C 2.044 178.237 176.094 0.165 0.000 1.041 82 V CA 1.699 64.060 62.300 0.102 0.000 1.025 82 V CB -1.023 30.815 31.823 0.026 0.000 0.656 82 V HN 0.617 nan 8.190 nan 0.000 0.451 83 W N 1.641 122.937 121.300 -0.008 0.000 2.338 83 W HA -0.198 4.462 4.660 0.000 0.000 0.304 83 W C 1.832 178.456 176.519 0.175 0.000 1.212 83 W CA 2.089 59.470 57.345 0.059 0.000 1.264 83 W CB -0.346 29.137 29.460 0.038 0.000 1.142 83 W HN 0.349 nan 8.180 nan 0.000 0.512 84 D N 0.029 120.633 120.400 0.340 0.000 2.310 84 D HA -0.147 4.493 4.640 -0.000 0.000 0.212 84 D C 1.812 178.186 176.300 0.124 0.000 0.965 84 D CA 1.249 55.398 54.000 0.247 0.000 0.879 84 D CB -0.349 40.572 40.800 0.201 0.000 0.921 84 D HN 0.455 nan 8.370 nan 0.000 0.510 85 Q N -1.362 118.503 119.800 0.108 0.000 2.319 85 Q HA 0.043 4.383 4.340 -0.000 0.000 0.202 85 Q C 1.501 177.508 176.000 0.012 0.000 0.896 85 Q CA -0.210 55.628 55.803 0.059 0.000 0.942 85 Q CB 0.619 29.399 28.738 0.069 0.000 1.083 85 Q HN 0.380 nan 8.270 nan 0.000 0.510 86 W N 0.087 121.226 121.300 -0.269 0.000 2.580 86 W HA 0.133 4.793 4.660 -0.000 0.000 0.287 86 W C -0.407 175.767 176.519 -0.574 0.000 1.175 86 W CA 0.358 57.406 57.345 -0.495 0.000 1.409 86 W CB 0.404 29.391 29.460 -0.789 0.000 1.101 86 W HN -0.051 nan 8.180 nan 0.000 0.558 87 F N 1.974 121.820 119.950 -0.173 0.000 2.375 87 F HA 0.298 4.825 4.527 -0.000 0.000 0.333 87 F C -1.529 174.157 175.800 -0.190 0.000 1.104 87 F CA -2.086 55.791 58.000 -0.206 0.000 1.149 87 F CB -0.764 38.122 39.000 -0.191 0.000 1.190 87 F HN -0.293 nan 8.300 nan 0.000 0.533 88 P HA -0.047 nan 4.420 nan 0.000 0.268 88 P C -0.674 176.628 177.300 0.003 0.000 1.208 88 P CA -0.294 62.783 63.100 -0.038 0.000 0.777 88 P CB 0.366 32.044 31.700 -0.037 0.000 0.875 89 E N 1.422 121.611 120.200 -0.019 0.000 2.585 89 E HA 0.120 4.469 4.350 -0.000 0.000 0.252 89 E C 1.074 177.673 176.600 -0.001 0.000 0.981 89 E CA 0.897 57.293 56.400 -0.007 0.000 0.943 89 E CB -0.722 28.968 29.700 -0.017 0.000 0.923 89 E HN 0.755 nan 8.360 nan 0.000 0.486 90 G N 4.620 113.424 108.800 0.006 0.000 2.155 90 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.257 90 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.257 90 G C 0.627 175.521 174.900 -0.008 0.000 0.983 90 G CA 0.571 45.671 45.100 0.000 0.000 0.676 90 G HN 0.666 nan 8.290 nan 0.000 0.528 91 R N -0.161 120.337 120.500 -0.004 0.000 2.596 91 R HA 0.550 4.890 4.340 -0.000 0.000 0.369 91 R C 1.214 177.462 176.300 -0.086 0.000 1.042 91 R CA 0.233 56.320 56.100 -0.022 0.000 1.120 91 R CB 0.715 31.019 30.300 0.007 0.000 1.353 91 R HN 0.545 nan 8.270 nan 0.000 0.564 92 A N 3.241 125.990 122.820 -0.118 0.000 2.531 92 A HA 0.204 4.524 4.320 -0.000 0.000 0.236 92 A C -1.771 175.613 177.584 -0.333 0.000 1.062 92 A CA -0.704 51.123 52.037 -0.351 0.000 0.760 92 A CB -0.141 18.769 19.000 -0.150 0.000 0.995 92 A HN 0.035 nan 8.150 nan 0.000 0.501 93 P HA 0.261 nan 4.420 nan 0.000 0.277 93 P C 0.188 177.445 177.300 -0.071 0.000 1.271 93 P CA -0.183 62.778 63.100 -0.232 0.000 0.795 93 P CB 0.218 31.774 31.700 -0.240 0.000 1.101 94 T N -1.592 112.943 114.554 -0.033 0.000 2.900 94 T HA 0.300 4.650 4.350 -0.000 0.000 0.307 94 T C 0.134 174.850 174.700 0.027 0.000 1.065 94 T CA -0.416 61.685 62.100 0.002 0.000 1.105 94 T CB 0.709 69.574 68.868 -0.005 0.000 0.979 94 T HN 0.586 nan 8.240 nan 0.000 0.544 95 R N 0.464 120.972 120.500 0.014 0.000 2.651 95 R HA 0.610 4.950 4.340 -0.000 0.000 0.278 95 R C -2.032 174.233 176.300 -0.057 0.000 1.010 95 R CA -0.852 55.230 56.100 -0.030 0.000 0.896 95 R CB 1.863 32.121 30.300 -0.069 0.000 1.211 95 R HN 0.967 nan 8.270 nan 0.000 0.456 96 A N 3.080 125.851 122.820 -0.081 0.000 2.414 96 A HA 0.440 4.760 4.320 -0.000 0.000 0.286 96 A C -1.493 176.038 177.584 -0.088 0.000 1.073 96 A CA -0.634 51.362 52.037 -0.068 0.000 0.727 96 A CB 1.071 20.048 19.000 -0.039 0.000 1.215 96 A HN 0.764 nan 8.150 nan 0.000 0.430 97 C N 3.467 122.716 119.300 -0.085 0.000 2.379 97 C HA 0.936 5.396 4.460 -0.000 0.000 0.323 97 C C 0.360 175.310 174.990 -0.067 0.000 1.262 97 C CA 0.403 59.374 59.018 -0.077 0.000 1.581 97 C CB 0.311 28.020 27.740 -0.051 0.000 2.221 97 C HN 1.397 nan 8.230 nan 0.000 0.497 98 S N 5.769 121.430 115.700 -0.065 0.000 2.685 98 S HA 0.723 5.193 4.470 -0.000 0.000 0.282 98 S C -1.106 173.454 174.600 -0.067 0.000 1.159 98 S CA -0.837 57.319 58.200 -0.075 0.000 0.833 98 S CB 0.736 63.900 63.200 -0.060 0.000 1.151 98 S HN 0.808 nan 8.310 nan 0.000 0.485 99 L N 1.219 122.399 121.223 -0.072 0.000 2.395 99 L HA 0.736 5.076 4.340 -0.000 0.000 0.269 99 L C 0.315 177.155 176.870 -0.050 0.000 1.133 99 L CA -0.340 54.462 54.840 -0.063 0.000 0.812 99 L CB 1.099 43.120 42.059 -0.063 0.000 1.125 99 L HN 1.030 nan 8.230 nan 0.000 0.452 100 A N 2.249 125.037 122.820 -0.052 0.000 2.594 100 A HA 0.432 4.752 4.320 -0.000 0.000 0.295 100 A C -1.138 176.420 177.584 -0.043 0.000 1.071 100 A CA -0.620 51.396 52.037 -0.035 0.000 0.685 100 A CB 1.639 20.628 19.000 -0.017 0.000 1.285 100 A HN 0.707 nan 8.150 nan 0.000 0.405 101 E N 1.871 122.056 120.200 -0.025 0.000 2.130 101 E HA 0.537 4.886 4.350 -0.000 0.000 0.284 101 E C -0.935 175.671 176.600 0.011 0.000 1.018 101 E CA -0.319 56.068 56.400 -0.022 0.000 0.817 101 E CB 0.441 30.131 29.700 -0.017 0.000 1.078 101 E HN 0.564 nan 8.360 nan 0.000 0.396 102 L N 4.672 125.913 121.223 0.030 0.000 2.416 102 L HA 0.236 4.576 4.340 -0.000 0.000 0.262 102 L C 1.499 178.391 176.870 0.036 0.000 1.093 102 L CA -1.088 53.825 54.840 0.120 0.000 0.801 102 L CB 0.609 42.832 42.059 0.273 0.000 1.191 102 L HN 0.657 nan 8.230 nan 0.000 0.459 103 I N -0.461 120.148 120.570 0.065 0.000 2.202 103 I HA -0.130 4.040 4.170 -0.000 0.000 0.242 103 I C 0.970 176.860 176.117 -0.377 0.000 1.091 103 I CA 1.333 62.570 61.300 -0.106 0.000 1.368 103 I CB -0.700 37.299 38.000 -0.003 0.000 1.058 103 I HN 0.655 nan 8.210 nan 0.000 0.410 104 D N 2.385 122.241 120.400 -0.907 0.000 2.280 104 D HA 0.114 4.754 4.640 -0.000 0.000 0.243 104 D C -1.614 174.331 176.300 -0.591 0.000 1.129 104 D CA -2.033 51.352 54.000 -1.026 0.000 0.848 104 D CB 2.174 41.741 40.800 -2.054 0.000 1.107 104 D HN 0.016 nan 8.370 nan 0.000 0.471 105 P HA -0.073 nan 4.420 nan 0.000 0.228 105 P C 0.931 178.191 177.300 -0.067 0.000 1.151 105 P CA 0.580 63.602 63.100 -0.131 0.000 0.770 105 P CB 0.432 32.084 31.700 -0.081 0.000 0.786 106 R N -1.655 118.752 120.500 -0.155 0.000 2.193 106 R HA -0.010 4.329 4.340 -0.000 0.000 0.213 106 R C 0.621 177.011 176.300 0.149 0.000 1.055 106 R CA 0.267 56.357 56.100 -0.017 0.000 0.995 106 R CB -0.190 30.090 30.300 -0.034 0.000 0.893 106 R HN 0.225 nan 8.270 nan 0.000 0.459 107 W N 1.784 123.100 121.300 0.028 0.000 2.308 107 W HA 0.131 4.790 4.660 -0.001 0.000 0.324 107 W C 1.089 177.615 176.519 0.011 0.000 1.387 107 W CA -0.573 56.780 57.345 0.014 0.000 1.250 107 W CB 0.002 29.460 29.460 -0.003 0.000 1.257 107 W HN 0.030 nan 8.180 nan 0.000 0.554 108 R N 1.359 122.002 120.500 0.239 0.000 2.280 108 R HA 0.243 4.583 4.340 -0.000 0.000 0.195 108 R C -0.111 176.236 176.300 0.078 0.000 0.935 108 R CA 0.172 56.364 56.100 0.154 0.000 1.033 108 R CB 0.727 31.124 30.300 0.162 0.000 0.964 108 R HN 0.201 nan 8.270 nan 0.000 0.489 109 V N 0.100 120.056 119.914 0.070 0.000 3.098 109 V HA 0.277 4.397 4.120 -0.000 0.000 0.294 109 V C -1.832 174.234 176.094 -0.047 0.000 1.351 109 V CA -0.720 61.584 62.300 0.006 0.000 0.999 109 V CB 2.370 34.189 31.823 -0.008 0.000 1.104 109 V HN 0.171 nan 8.190 nan 0.000 0.438 113 V N 5.589 125.535 119.914 0.053 0.000 2.709 113 V HA 0.639 4.759 4.120 -0.000 0.000 0.308 113 V C -0.511 175.586 176.094 0.005 0.000 1.062 113 V CA -0.772 61.555 62.300 0.045 0.000 0.901 113 V CB 2.457 34.312 31.823 0.054 0.000 1.003 113 V HN 0.430 nan 8.190 nan 0.000 0.425 114 V N 2.958 122.845 119.914 -0.044 0.000 2.555 114 V HA 0.971 5.090 4.120 -0.000 0.000 0.302 114 V C 0.195 176.204 176.094 -0.141 0.000 1.038 114 V CA -0.189 62.004 62.300 -0.179 0.000 0.887 114 V CB 1.531 33.231 31.823 -0.205 0.000 0.991 114 V HN 1.137 nan 8.190 nan 0.000 0.434 115 A N 3.227 125.938 122.820 -0.183 0.000 2.564 115 A HA 1.041 5.361 4.320 -0.000 0.000 0.288 115 A C -0.576 176.932 177.584 -0.126 0.000 1.164 115 A CA -0.253 51.718 52.037 -0.110 0.000 0.712 115 A CB 1.780 20.746 19.000 -0.057 0.000 1.303 115 A HN 1.402 nan 8.150 nan 0.000 0.418 116 A N 0.081 122.853 122.820 -0.080 0.000 2.330 116 A HA 0.852 5.172 4.320 -0.000 0.000 0.329 116 A C -0.113 177.440 177.584 -0.051 0.000 1.135 116 A CA -0.634 51.362 52.037 -0.068 0.000 0.817 116 A CB 0.973 19.942 19.000 -0.053 0.000 1.269 116 A HN 1.014 nan 8.150 nan 0.000 0.469 117 R N 1.847 122.321 120.500 -0.043 0.000 2.473 117 R HA 0.286 4.626 4.340 -0.000 0.000 0.303 117 R C -0.826 175.459 176.300 -0.025 0.000 1.002 117 R CA -0.310 55.771 56.100 -0.033 0.000 0.884 117 R CB 0.885 31.168 30.300 -0.029 0.000 1.173 117 R HN 0.916 nan 8.270 nan 0.000 0.464 118 E N 0.000 120.187 120.200 -0.022 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 118 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440