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 1rtp_1_2 DATA FIRST_RESID 1 DATA SEQUENCE SMTDLLSAED IKKAIGAFTA ADSFDHKKFF QMVGLKKKSA DDVKKVFHIL DATA SEQUENCE DKDKSGFIEE DELGSILKGF SSDARDLSAK ETKTLMAAGD KDGDGKIGVE DATA SEQUENCE EFSTLVAES 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.587 174.600 -0.021 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 1 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 2 M N 2.762 122.338 119.600 -0.039 0.000 2.149 2 M HA -0.014 4.465 4.480 -0.001 0.000 0.261 2 M C 1.897 178.206 176.300 0.015 0.000 1.064 2 M CA 2.765 58.035 55.300 -0.050 0.000 1.102 2 M CB -0.800 31.727 32.600 -0.121 0.000 1.369 2 M HN 0.459 nan 8.290 nan 0.000 0.408 3 T N -3.145 111.424 114.554 0.026 0.000 3.163 3 T HA -0.017 4.333 4.350 -0.001 0.000 0.260 3 T C 1.072 175.793 174.700 0.035 0.000 1.156 3 T CA 1.050 63.176 62.100 0.045 0.000 1.072 3 T CB -0.548 68.347 68.868 0.045 0.000 0.937 3 T HN 0.324 nan 8.240 nan 0.000 0.528 4 D N 0.563 120.978 120.400 0.024 0.000 2.333 4 D HA 0.237 4.877 4.640 -0.001 0.000 0.208 4 D C 1.711 178.027 176.300 0.028 0.000 0.984 4 D CA 0.339 54.352 54.000 0.022 0.000 0.873 4 D CB 0.196 41.004 40.800 0.013 0.000 0.935 4 D HN 0.403 nan 8.370 nan 0.000 0.521 5 L N -0.816 120.429 121.223 0.036 0.000 2.362 5 L HA 0.230 4.570 4.340 -0.001 0.000 0.204 5 L C 0.535 177.444 176.870 0.064 0.000 1.060 5 L CA 0.379 55.247 54.840 0.047 0.000 0.827 5 L CB 0.452 42.539 42.059 0.047 0.000 1.027 5 L HN -0.171 nan 8.230 nan 0.000 0.474 6 L N -0.799 120.474 121.223 0.082 0.000 2.362 6 L HA 0.373 4.713 4.340 -0.001 0.000 0.271 6 L C 0.040 176.963 176.870 0.087 0.000 1.002 6 L CA -0.500 54.401 54.840 0.102 0.000 0.818 6 L CB 2.074 44.238 42.059 0.175 0.000 1.298 6 L HN -0.118 nan 8.230 nan 0.000 0.420 7 S N 1.187 116.929 115.700 0.070 0.000 2.533 7 S HA 0.236 4.706 4.470 -0.001 0.000 0.282 7 S C 1.179 175.821 174.600 0.070 0.000 1.304 7 S CA 0.123 58.357 58.200 0.057 0.000 1.063 7 S CB 1.384 64.609 63.200 0.041 0.000 0.881 7 S HN 0.723 nan 8.310 nan 0.000 0.493 8 A N 4.399 127.258 122.820 0.065 0.000 1.972 8 A HA -0.046 4.274 4.320 -0.001 0.000 0.219 8 A C 1.959 179.580 177.584 0.063 0.000 1.169 8 A CA 1.764 53.845 52.037 0.072 0.000 0.635 8 A CB -0.746 18.290 19.000 0.059 0.000 0.810 8 A HN 0.863 nan 8.150 nan 0.000 0.446 9 E N 0.287 120.515 120.200 0.047 0.000 2.106 9 E HA -0.107 4.243 4.350 -0.001 0.000 0.192 9 E C 1.492 178.112 176.600 0.033 0.000 0.984 9 E CA 1.218 57.640 56.400 0.036 0.000 0.806 9 E CB -0.187 29.529 29.700 0.026 0.000 0.750 9 E HN 0.549 nan 8.360 nan 0.000 0.458 10 D N -0.244 120.175 120.400 0.032 0.000 2.097 10 D HA -0.100 4.539 4.640 -0.001 0.000 0.197 10 D C 1.969 178.280 176.300 0.018 0.000 0.984 10 D CA 0.770 54.779 54.000 0.015 0.000 0.826 10 D CB -0.170 40.637 40.800 0.012 0.000 0.973 10 D HN 0.185 nan 8.370 nan 0.000 0.460 11 I N 0.883 121.490 120.570 0.061 0.000 2.179 11 I HA -0.263 3.907 4.170 -0.001 0.000 0.242 11 I C 2.280 178.468 176.117 0.118 0.000 1.088 11 I CA 1.167 62.532 61.300 0.109 0.000 1.357 11 I CB -0.079 38.037 38.000 0.194 0.000 1.051 11 I HN -0.051 nan 8.210 nan 0.000 0.409 12 K N 0.527 120.984 120.400 0.096 0.000 2.063 12 K HA -0.232 4.088 4.320 -0.001 0.000 0.208 12 K C 2.197 178.840 176.600 0.071 0.000 1.048 12 K CA 1.439 57.777 56.287 0.085 0.000 0.928 12 K CB -0.156 32.380 32.500 0.061 0.000 0.713 12 K HN 0.250 nan 8.250 nan 0.000 0.442 13 K N 0.417 120.845 120.400 0.046 0.000 2.001 13 K HA -0.097 4.222 4.320 -0.001 0.000 0.208 13 K C 2.228 178.847 176.600 0.032 0.000 1.048 13 K CA 1.166 57.465 56.287 0.020 0.000 0.932 13 K CB -0.117 32.382 32.500 -0.002 0.000 0.715 13 K HN 0.120 nan 8.250 nan 0.000 0.437 14 A N 1.546 124.399 122.820 0.054 0.000 1.883 14 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 14 A C 2.003 179.827 177.584 0.400 0.000 1.186 14 A CA 1.394 53.518 52.037 0.145 0.000 0.624 14 A CB -0.567 18.361 19.000 -0.120 0.000 0.822 14 A HN 0.180 nan 8.150 nan 0.000 0.444 15 I N 0.178 120.962 120.570 0.357 0.000 2.163 15 I HA -0.210 3.960 4.170 -0.001 0.000 0.243 15 I C 2.698 178.957 176.117 0.238 0.000 1.085 15 I CA 1.566 63.082 61.300 0.359 0.000 1.347 15 I CB -2.010 36.140 38.000 0.251 0.000 1.044 15 I HN 0.361 nan 8.210 nan 0.000 0.408 16 G N 0.400 109.278 108.800 0.129 0.000 2.450 16 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.220 16 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.220 16 G C 1.718 176.598 174.900 -0.035 0.000 1.130 16 G CA 0.860 45.987 45.100 0.046 0.000 0.760 16 G HN 0.512 nan 8.290 nan 0.000 0.557 17 A N -0.348 122.392 122.820 -0.134 0.000 2.167 17 A HA 0.419 4.738 4.320 -0.001 0.000 0.214 17 A C 0.964 178.145 177.584 -0.672 0.000 1.151 17 A CA 0.385 52.137 52.037 -0.476 0.000 0.735 17 A CB -0.132 18.427 19.000 -0.737 0.000 0.802 17 A HN 0.303 nan 8.150 nan 0.000 0.467 18 F N -0.408 119.600 119.950 0.096 0.000 2.841 18 F HA 0.145 4.672 4.527 -0.001 0.000 0.358 18 F C 1.825 177.666 175.800 0.069 0.000 1.261 18 F CA 0.197 58.255 58.000 0.097 0.000 1.233 18 F CB -0.337 38.769 39.000 0.176 0.000 1.008 18 F HN 0.158 nan 8.300 nan 0.000 0.507 19 T N -1.636 113.005 114.554 0.144 0.000 2.821 19 T HA 0.063 4.413 4.350 -0.001 0.000 0.267 19 T C 1.251 176.001 174.700 0.085 0.000 1.046 19 T CA 0.705 62.864 62.100 0.098 0.000 1.139 19 T CB -0.220 68.680 68.868 0.055 0.000 0.871 19 T HN 0.223 nan 8.240 nan 0.000 0.454 20 A N 1.786 124.655 122.820 0.082 0.000 2.477 20 A HA 0.661 4.980 4.320 -0.001 0.000 0.246 20 A C 0.791 178.426 177.584 0.085 0.000 1.078 20 A CA -0.284 51.793 52.037 0.067 0.000 0.770 20 A CB -0.375 18.657 19.000 0.052 0.000 1.011 20 A HN 0.846 nan 8.150 nan 0.000 0.494 21 A N 2.672 125.527 122.820 0.058 0.000 2.498 21 A HA 0.434 4.753 4.320 -0.001 0.000 0.239 21 A C 0.602 178.222 177.584 0.061 0.000 1.068 21 A CA 0.514 52.581 52.037 0.050 0.000 0.766 21 A CB -0.144 18.874 19.000 0.030 0.000 1.003 21 A HN 1.091 nan 8.150 nan 0.000 0.497 22 D N 0.582 121.019 120.400 0.063 0.000 3.041 22 D HA -0.183 4.456 4.640 -0.001 0.000 0.220 22 D C 1.131 177.493 176.300 0.102 0.000 1.157 22 D CA 1.638 55.680 54.000 0.069 0.000 0.876 22 D CB -1.559 39.268 40.800 0.046 0.000 1.107 22 D HN 0.878 nan 8.370 nan 0.000 0.422 23 S N -1.197 114.596 115.700 0.155 0.000 2.524 23 S HA 0.059 4.528 4.470 -0.001 0.000 0.216 23 S C 0.625 175.410 174.600 0.308 0.000 0.987 23 S CA -0.516 57.818 58.200 0.225 0.000 0.909 23 S CB 0.078 63.432 63.200 0.256 0.000 0.781 23 S HN 0.213 nan 8.310 nan 0.000 0.521 24 F N 3.767 123.715 119.950 -0.004 0.000 2.608 24 F HA 0.245 4.772 4.527 -0.000 0.000 0.380 24 F C 0.308 175.943 175.800 -0.274 0.000 1.083 24 F CA -0.103 57.700 58.000 -0.330 0.000 1.266 24 F CB 0.357 39.118 39.000 -0.400 0.000 1.076 24 F HN 0.182 nan 8.300 nan 0.000 0.574 25 D N 5.809 125.469 120.400 -1.234 0.000 2.479 25 D HA 0.039 4.678 4.640 -0.001 0.000 0.246 25 D C 0.980 176.440 176.300 -1.401 0.000 1.336 25 D CA -0.291 53.185 54.000 -0.873 0.000 0.967 25 D CB 0.559 41.175 40.800 -0.307 0.000 1.275 25 D HN 0.813 nan 8.370 nan 0.000 0.577 26 H N 3.682 122.004 119.070 -1.247 0.000 2.352 26 H HA -0.111 4.445 4.556 -0.001 0.000 0.299 26 H C 0.806 175.672 175.328 -0.769 0.000 1.097 26 H CA 0.957 56.339 56.048 -1.110 0.000 1.311 26 H CB 0.253 29.656 29.762 -0.598 0.000 1.377 26 H HN 0.295 nan 8.280 nan 0.000 0.504 27 K N 0.855 120.717 120.400 -0.897 0.000 2.009 27 K HA -0.128 4.191 4.320 -0.001 0.000 0.210 27 K C 2.558 179.041 176.600 -0.196 0.000 1.049 27 K CA 1.540 57.573 56.287 -0.423 0.000 0.929 27 K CB -0.028 32.242 32.500 -0.382 0.000 0.714 27 K HN 0.227 nan 8.250 nan 0.000 0.440 28 K N 0.305 120.590 120.400 -0.192 0.000 2.097 28 K HA -0.156 4.163 4.320 -0.001 0.000 0.205 28 K C 2.090 178.749 176.600 0.097 0.000 1.050 28 K CA 1.124 57.415 56.287 0.007 0.000 0.938 28 K CB -0.128 32.461 32.500 0.148 0.000 0.718 28 K HN 0.041 nan 8.250 nan 0.000 0.442 29 F N 0.912 120.745 119.950 -0.195 0.000 2.102 29 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 29 F C 1.627 177.421 175.800 -0.011 0.000 1.105 29 F CA 1.450 59.363 58.000 -0.145 0.000 1.239 29 F CB -0.311 38.335 39.000 -0.589 0.000 0.991 29 F HN -0.054 nan 8.300 nan 0.000 0.474 30 F N 1.046 120.952 119.950 -0.073 0.000 2.146 30 F HA -0.165 4.362 4.527 -0.001 0.000 0.298 30 F C 2.516 178.229 175.800 -0.145 0.000 1.096 30 F CA 1.331 59.258 58.000 -0.122 0.000 1.275 30 F CB -1.523 37.485 39.000 0.012 0.000 1.008 30 F HN 0.115 nan 8.300 nan 0.000 0.480 31 Q N -0.502 119.344 119.800 0.076 0.000 2.046 31 Q HA -0.193 4.147 4.340 -0.001 0.000 0.200 31 Q C 2.317 178.299 176.000 -0.029 0.000 0.975 31 Q CA 1.652 57.466 55.803 0.020 0.000 0.836 31 Q CB -0.361 28.382 28.738 0.008 0.000 0.896 31 Q HN 0.389 nan 8.270 nan 0.000 0.428 32 M N -0.099 119.465 119.600 -0.059 0.000 2.159 32 M HA -0.135 4.344 4.480 -0.001 0.000 0.263 32 M C 2.191 178.406 176.300 -0.141 0.000 1.063 32 M CA 0.932 56.182 55.300 -0.082 0.000 1.110 32 M CB -0.088 32.485 32.600 -0.044 0.000 1.374 32 M HN 0.086 nan 8.290 nan 0.000 0.411 33 V N -0.176 119.570 119.914 -0.280 0.000 3.217 33 V HA -0.009 4.110 4.120 -0.001 0.000 0.264 33 V C 1.292 177.335 176.094 -0.086 0.000 1.135 33 V CA 1.669 63.797 62.300 -0.287 0.000 1.142 33 V CB -0.348 31.069 31.823 -0.677 0.000 0.754 33 V HN 0.801 nan 8.190 nan 0.000 0.484 34 G N -0.601 108.169 108.800 -0.050 0.000 2.131 34 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.223 34 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.223 34 G C 0.662 175.573 174.900 0.018 0.000 0.990 34 G CA 0.428 45.526 45.100 -0.003 0.000 0.671 34 G HN 0.452 nan 8.290 nan 0.000 0.521 35 L N -0.521 120.714 121.223 0.020 0.000 2.275 35 L HA 0.088 4.427 4.340 -0.001 0.000 0.215 35 L C 2.730 179.589 176.870 -0.019 0.000 1.119 35 L CA 1.606 56.452 54.840 0.011 0.000 0.790 35 L CB -0.180 41.861 42.059 -0.031 0.000 0.919 35 L HN 0.288 nan 8.230 nan 0.000 0.443 36 K N -0.291 120.104 120.400 -0.009 0.000 2.486 36 K HA -0.074 4.245 4.320 -0.001 0.000 0.194 36 K C 1.330 177.926 176.600 -0.006 0.000 1.033 36 K CA 0.584 56.863 56.287 -0.012 0.000 1.004 36 K CB 0.153 32.652 32.500 -0.001 0.000 0.798 36 K HN 0.277 nan 8.250 nan 0.000 0.495 37 K N 0.412 120.812 120.400 0.001 0.000 2.358 37 K HA 0.089 4.409 4.320 -0.001 0.000 0.197 37 K C -0.035 176.571 176.600 0.010 0.000 1.025 37 K CA 0.085 56.375 56.287 0.005 0.000 1.104 37 K CB 0.525 33.030 32.500 0.008 0.000 0.855 37 K HN -0.131 nan 8.250 nan 0.000 0.531 38 K N 1.630 122.037 120.400 0.012 0.000 2.110 38 K HA 0.165 4.485 4.320 -0.001 0.000 0.263 38 K C 0.346 176.953 176.600 0.012 0.000 0.975 38 K CA -0.257 56.042 56.287 0.020 0.000 0.895 38 K CB 1.557 34.078 32.500 0.035 0.000 1.060 38 K HN 0.055 nan 8.250 nan 0.000 0.448 39 S N 0.239 115.948 115.700 0.015 0.000 2.589 39 S HA 0.153 4.623 4.470 -0.001 0.000 0.265 39 S C 1.418 176.025 174.600 0.011 0.000 1.342 39 S CA 0.053 58.259 58.200 0.011 0.000 1.005 39 S CB 0.809 64.017 63.200 0.013 0.000 0.909 39 S HN 0.560 nan 8.310 nan 0.000 0.555 40 A N 1.028 123.851 122.820 0.005 0.000 1.948 40 A HA -0.157 4.162 4.320 -0.001 0.000 0.220 40 A C 1.769 179.363 177.584 0.016 0.000 1.177 40 A CA 2.003 54.041 52.037 0.002 0.000 0.636 40 A CB -1.114 17.884 19.000 -0.003 0.000 0.815 40 A HN 0.880 nan 8.150 nan 0.000 0.449 41 D N -0.142 120.271 120.400 0.022 0.000 2.149 41 D HA -0.078 4.562 4.640 -0.001 0.000 0.201 41 D C 1.248 177.579 176.300 0.052 0.000 0.972 41 D CA 1.236 55.257 54.000 0.035 0.000 0.835 41 D CB -0.401 40.416 40.800 0.028 0.000 0.966 41 D HN 0.370 nan 8.370 nan 0.000 0.476 42 D N -0.114 120.314 120.400 0.047 0.000 2.219 42 D HA -0.068 4.572 4.640 -0.001 0.000 0.205 42 D C 2.193 178.542 176.300 0.082 0.000 0.970 42 D CA 0.212 54.246 54.000 0.058 0.000 0.851 42 D CB 0.017 40.845 40.800 0.048 0.000 0.943 42 D HN 0.047 nan 8.370 nan 0.000 0.488 43 V N 1.062 121.022 119.914 0.078 0.000 2.358 43 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 43 V C 2.198 178.398 176.094 0.178 0.000 1.047 43 V CA 1.501 63.874 62.300 0.121 0.000 1.035 43 V CB -0.289 31.563 31.823 0.049 0.000 0.658 43 V HN 0.205 nan 8.190 nan 0.000 0.452 44 K N -0.023 120.441 120.400 0.108 0.000 2.148 44 K HA -0.126 4.193 4.320 -0.001 0.000 0.204 44 K C 2.167 178.839 176.600 0.121 0.000 1.050 44 K CA 1.012 57.342 56.287 0.072 0.000 0.942 44 K CB -0.170 32.368 32.500 0.063 0.000 0.724 44 K HN 0.427 nan 8.250 nan 0.000 0.446 45 K N 0.686 121.176 120.400 0.149 0.000 2.097 45 K HA -0.061 4.258 4.320 -0.001 0.000 0.205 45 K C 2.058 178.701 176.600 0.072 0.000 1.050 45 K CA 0.902 57.284 56.287 0.158 0.000 0.938 45 K CB -0.024 32.535 32.500 0.098 0.000 0.718 45 K HN -0.072 nan 8.250 nan 0.000 0.442 46 V N 1.288 121.235 119.914 0.056 0.000 2.407 46 V HA -0.237 3.882 4.120 -0.001 0.000 0.248 46 V C 1.947 177.928 176.094 -0.189 0.000 1.055 46 V CA 1.594 63.887 62.300 -0.012 0.000 1.049 46 V CB -0.512 31.395 31.823 0.140 0.000 0.662 46 V HN 0.235 nan 8.190 nan 0.000 0.455 47 F N 0.851 120.544 119.950 -0.428 0.000 2.095 47 F HA -0.242 4.285 4.527 -0.001 0.000 0.298 47 F C 2.581 178.036 175.800 -0.575 0.000 1.104 47 F CA 2.105 59.624 58.000 -0.801 0.000 1.232 47 F CB -0.493 38.040 39.000 -0.780 0.000 0.987 47 F HN 0.264 nan 8.300 nan 0.000 0.475 48 H N 0.371 119.318 119.070 -0.205 0.000 2.421 48 H HA -0.108 4.447 4.556 -0.001 0.000 0.298 48 H C 2.487 177.634 175.328 -0.303 0.000 1.087 48 H CA 1.945 57.840 56.048 -0.254 0.000 1.330 48 H CB -0.560 29.169 29.762 -0.055 0.000 1.388 48 H HN 0.383 nan 8.280 nan 0.000 0.526 49 I N 0.526 120.983 120.570 -0.189 0.000 2.353 49 I HA -0.210 3.960 4.170 -0.001 0.000 0.248 49 I C 2.144 178.096 176.117 -0.274 0.000 1.119 49 I CA 0.739 61.920 61.300 -0.198 0.000 1.417 49 I CB -0.093 37.792 38.000 -0.191 0.000 1.078 49 I HN 0.115 nan 8.210 nan 0.000 0.421 50 L N -0.038 120.947 121.223 -0.396 0.000 2.313 50 L HA -0.077 4.263 4.340 -0.001 0.000 0.214 50 L C 0.817 177.454 176.870 -0.389 0.000 1.119 50 L CA 0.407 55.017 54.840 -0.382 0.000 0.809 50 L CB -0.471 41.338 42.059 -0.417 0.000 0.933 50 L HN 0.169 nan 8.230 nan 0.000 0.449 51 D N 0.808 120.894 120.400 -0.523 0.000 2.508 51 D HA 0.031 4.671 4.640 -0.001 0.000 0.224 51 D C 1.128 177.294 176.300 -0.224 0.000 1.171 51 D CA 0.128 53.873 54.000 -0.425 0.000 1.006 51 D CB 0.569 41.013 40.800 -0.594 0.000 1.073 51 D HN 0.014 nan 8.370 nan 0.000 0.513 52 K N 1.087 121.387 120.400 -0.167 0.000 2.044 52 K HA -0.182 4.138 4.320 -0.001 0.000 0.210 52 K C 1.182 177.737 176.600 -0.075 0.000 1.049 52 K CA 1.749 57.971 56.287 -0.109 0.000 0.927 52 K CB 0.098 32.547 32.500 -0.085 0.000 0.713 52 K HN 0.453 nan 8.250 nan 0.000 0.443 53 D N -0.149 120.216 120.400 -0.058 0.000 2.339 53 D HA -0.054 4.585 4.640 -0.001 0.000 0.217 53 D C -0.179 176.109 176.300 -0.021 0.000 1.050 53 D CA 0.201 54.182 54.000 -0.030 0.000 0.856 53 D CB 0.259 41.050 40.800 -0.013 0.000 0.922 53 D HN -0.128 nan 8.370 nan 0.000 0.518 54 K N 0.016 120.394 120.400 -0.037 0.000 3.069 54 K HA -0.181 4.139 4.320 -0.001 0.000 0.267 54 K C 1.166 177.779 176.600 0.022 0.000 1.082 54 K CA 0.946 57.222 56.287 -0.019 0.000 0.782 54 K CB -2.817 29.668 32.500 -0.025 0.000 1.230 54 K HN 0.489 nan 8.250 nan 0.000 0.488 55 S N -1.679 114.053 115.700 0.054 0.000 2.481 55 S HA 0.127 4.597 4.470 -0.001 0.000 0.231 55 S C 1.573 176.300 174.600 0.210 0.000 0.996 55 S CA 1.272 59.559 58.200 0.145 0.000 0.942 55 S CB 0.373 63.687 63.200 0.190 0.000 0.768 55 S HN 1.017 nan 8.310 nan 0.000 0.520 56 G N -0.201 108.640 108.800 0.068 0.000 2.218 56 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.216 56 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.216 56 G C -0.122 174.446 174.900 -0.554 0.000 0.994 56 G CA -0.038 44.955 45.100 -0.178 0.000 0.637 56 G HN 0.510 nan 8.290 nan 0.000 0.505 57 F N -0.082 119.964 119.950 0.161 0.000 2.613 57 F HA 0.725 5.251 4.527 -0.001 0.000 0.314 57 F C 0.246 176.045 175.800 -0.001 0.000 1.075 57 F CA -1.305 56.804 58.000 0.182 0.000 0.945 57 F CB 1.425 40.497 39.000 0.120 0.000 1.310 57 F HN -0.071 nan 8.300 nan 0.000 0.467 58 I N 2.035 122.733 120.570 0.212 0.000 2.291 58 I HA 0.268 4.437 4.170 -0.001 0.000 0.290 58 I C -0.391 175.799 176.117 0.121 0.000 1.050 58 I CA -0.373 60.954 61.300 0.044 0.000 1.245 58 I CB 0.715 38.715 38.000 0.000 0.000 1.405 58 I HN 0.531 nan 8.210 nan 0.000 0.478 59 E N 3.814 124.059 120.200 0.076 0.000 2.345 59 E HA 0.083 4.433 4.350 -0.001 0.000 0.259 59 E C 0.929 177.546 176.600 0.028 0.000 1.117 59 E CA -0.288 56.143 56.400 0.051 0.000 0.913 59 E CB 0.769 30.486 29.700 0.028 0.000 1.057 59 E HN 0.501 nan 8.360 nan 0.000 0.432 60 E N 0.865 121.075 120.200 0.017 0.000 2.118 60 E HA -0.246 4.103 4.350 -0.001 0.000 0.195 60 E C 1.032 177.629 176.600 -0.005 0.000 0.992 60 E CA 1.493 57.897 56.400 0.008 0.000 0.804 60 E CB 0.094 29.796 29.700 0.003 0.000 0.741 60 E HN 0.602 nan 8.360 nan 0.000 0.458 61 D N -0.210 120.186 120.400 -0.007 0.000 2.392 61 D HA -0.154 4.485 4.640 -0.001 0.000 0.228 61 D C 1.103 177.390 176.300 -0.021 0.000 1.003 61 D CA 0.835 54.826 54.000 -0.015 0.000 0.917 61 D CB -0.028 40.764 40.800 -0.013 0.000 0.890 61 D HN 0.320 nan 8.370 nan 0.000 0.532 62 E N -1.134 119.053 120.200 -0.021 0.000 2.465 62 E HA 0.123 4.473 4.350 -0.001 0.000 0.209 62 E C 1.611 178.186 176.600 -0.041 0.000 0.951 62 E CA -0.299 56.080 56.400 -0.036 0.000 0.997 62 E CB 0.263 29.936 29.700 -0.045 0.000 1.025 62 E HN 0.057 nan 8.360 nan 0.000 0.500 63 L N 0.600 121.807 121.223 -0.027 0.000 2.093 63 L HA 0.004 4.344 4.340 -0.001 0.000 0.208 63 L C 2.073 178.898 176.870 -0.074 0.000 1.085 63 L CA 1.880 56.703 54.840 -0.029 0.000 0.755 63 L CB -0.534 41.526 42.059 0.002 0.000 0.904 63 L HN 0.147 nan 8.230 nan 0.000 0.435 64 G N -2.001 106.755 108.800 -0.073 0.000 2.448 64 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.219 64 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.219 64 G C 1.427 176.262 174.900 -0.108 0.000 1.127 64 G CA 0.844 45.886 45.100 -0.097 0.000 0.766 64 G HN 0.460 nan 8.290 nan 0.000 0.552 65 S N 0.032 115.684 115.700 -0.080 0.000 2.605 65 S HA 0.219 4.689 4.470 -0.001 0.000 0.217 65 S C 1.866 176.434 174.600 -0.054 0.000 0.958 65 S CA -0.531 57.631 58.200 -0.064 0.000 0.919 65 S CB 0.112 63.282 63.200 -0.049 0.000 0.780 65 S HN 0.392 nan 8.310 nan 0.000 0.507 66 I N 1.807 122.334 120.570 -0.072 0.000 2.194 66 I HA -0.233 3.936 4.170 -0.001 0.000 0.246 66 I C 1.571 177.759 176.117 0.118 0.000 1.093 66 I CA 1.541 62.844 61.300 0.004 0.000 1.355 66 I CB -0.083 37.913 38.000 -0.006 0.000 1.046 66 I HN 0.351 nan 8.210 nan 0.000 0.413 67 L N 0.145 121.353 121.223 -0.026 0.000 2.141 67 L HA -0.191 4.149 4.340 -0.001 0.000 0.209 67 L C 2.336 179.328 176.870 0.204 0.000 1.094 67 L CA 1.075 55.963 54.840 0.080 0.000 0.763 67 L CB -0.674 41.304 42.059 -0.134 0.000 0.908 67 L HN 0.125 nan 8.230 nan 0.000 0.437 68 K N 0.527 120.980 120.400 0.089 0.000 2.362 68 K HA -0.062 4.257 4.320 -0.001 0.000 0.200 68 K C 2.096 178.733 176.600 0.063 0.000 1.046 68 K CA 0.938 57.267 56.287 0.069 0.000 0.952 68 K CB -0.282 32.229 32.500 0.019 0.000 0.753 68 K HN 0.400 nan 8.250 nan 0.000 0.466 69 G N 0.062 108.895 108.800 0.055 0.000 2.448 69 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.218 69 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.218 69 G C 1.082 175.875 174.900 -0.178 0.000 1.135 69 G CA 0.338 45.375 45.100 -0.104 0.000 0.784 69 G HN 0.144 nan 8.290 nan 0.000 0.543 70 F N 0.257 120.276 119.950 0.115 0.000 2.317 70 F HA 0.354 4.880 4.527 -0.001 0.000 0.290 70 F C 1.339 177.213 175.800 0.123 0.000 1.075 70 F CA 0.632 58.730 58.000 0.163 0.000 1.380 70 F CB 0.363 39.546 39.000 0.304 0.000 1.093 70 F HN 0.057 nan 8.300 nan 0.000 0.524 71 S N -0.621 115.254 115.700 0.291 0.000 2.720 71 S HA 0.245 4.714 4.470 -0.001 0.000 0.278 71 S C 0.633 175.305 174.600 0.120 0.000 1.172 71 S CA -0.369 57.938 58.200 0.179 0.000 1.019 71 S CB 0.886 64.196 63.200 0.184 0.000 1.049 71 S HN 0.170 nan 8.310 nan 0.000 0.483 72 S N 2.706 118.452 115.700 0.077 0.000 2.500 72 S HA -0.134 4.336 4.470 -0.001 0.000 0.239 72 S C 0.943 175.571 174.600 0.046 0.000 0.989 72 S CA 1.346 59.575 58.200 0.048 0.000 0.951 72 S CB -0.556 62.662 63.200 0.029 0.000 0.759 72 S HN 0.856 nan 8.310 nan 0.000 0.523 73 D N 1.498 121.932 120.400 0.058 0.000 2.328 73 D HA 0.414 5.054 4.640 -0.001 0.000 0.221 73 D C 0.553 176.885 176.300 0.055 0.000 1.072 73 D CA 0.091 54.120 54.000 0.049 0.000 0.850 73 D CB -0.261 40.567 40.800 0.046 0.000 0.922 73 D HN 0.501 nan 8.370 nan 0.000 0.516 74 A N 0.949 123.810 122.820 0.068 0.000 2.332 74 A HA 0.487 4.806 4.320 -0.001 0.000 0.258 74 A C 0.740 178.341 177.584 0.029 0.000 1.087 74 A CA -0.769 51.307 52.037 0.065 0.000 0.802 74 A CB 0.363 19.421 19.000 0.096 0.000 1.042 74 A HN 0.367 nan 8.150 nan 0.000 0.489 75 R N 0.958 121.468 120.500 0.017 0.000 2.637 75 R HA 0.401 4.740 4.340 -0.001 0.000 0.269 75 R C -1.180 175.095 176.300 -0.043 0.000 1.089 75 R CA -0.592 55.505 56.100 -0.006 0.000 1.177 75 R CB 0.281 30.582 30.300 0.002 0.000 1.091 75 R HN 0.545 nan 8.270 nan 0.000 0.540 76 D N 0.511 120.882 120.400 -0.047 0.000 2.354 76 D HA 0.237 4.877 4.640 -0.001 0.000 0.247 76 D C -0.002 176.234 176.300 -0.107 0.000 1.138 76 D CA -0.355 53.600 54.000 -0.076 0.000 0.958 76 D CB 0.708 41.476 40.800 -0.054 0.000 1.144 76 D HN 0.328 nan 8.370 nan 0.000 0.458 77 L N 0.634 121.767 121.223 -0.150 0.000 2.399 77 L HA 0.254 4.593 4.340 -0.001 0.000 0.266 77 L C 1.026 177.841 176.870 -0.092 0.000 1.114 77 L CA -0.589 54.149 54.840 -0.170 0.000 0.804 77 L CB 1.062 42.967 42.059 -0.257 0.000 1.146 77 L HN 0.433 nan 8.230 nan 0.000 0.451 78 S N 0.927 116.589 115.700 -0.063 0.000 2.624 78 S HA 0.290 4.760 4.470 -0.001 0.000 0.263 78 S C 1.002 175.582 174.600 -0.033 0.000 1.287 78 S CA -0.118 58.062 58.200 -0.033 0.000 0.990 78 S CB 1.433 64.625 63.200 -0.013 0.000 0.950 78 S HN 0.690 nan 8.310 nan 0.000 0.561 79 A N 1.021 123.828 122.820 -0.020 0.000 1.972 79 A HA -0.047 4.273 4.320 -0.001 0.000 0.219 79 A C 2.182 179.761 177.584 -0.008 0.000 1.169 79 A CA 1.428 53.456 52.037 -0.016 0.000 0.635 79 A CB -0.788 18.206 19.000 -0.010 0.000 0.810 79 A HN 0.890 nan 8.150 nan 0.000 0.446 80 K N -0.356 120.043 120.400 -0.002 0.000 2.025 80 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 80 K C 1.980 178.590 176.600 0.015 0.000 1.049 80 K CA 1.636 57.929 56.287 0.009 0.000 0.933 80 K CB -0.167 32.341 32.500 0.014 0.000 0.714 80 K HN 0.613 nan 8.250 nan 0.000 0.438 81 E N -0.119 120.087 120.200 0.010 0.000 2.110 81 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 81 E C 1.949 178.551 176.600 0.004 0.000 0.988 81 E CA 1.479 57.893 56.400 0.024 0.000 0.804 81 E CB -0.019 29.682 29.700 0.003 0.000 0.745 81 E HN 0.259 nan 8.360 nan 0.000 0.458 82 T N 1.178 115.714 114.554 -0.029 0.000 2.708 82 T HA -0.138 4.211 4.350 -0.001 0.000 0.266 82 T C 1.722 176.422 174.700 -0.000 0.000 1.037 82 T CA 1.146 63.226 62.100 -0.032 0.000 1.146 82 T CB -0.104 68.738 68.868 -0.042 0.000 0.865 82 T HN 0.077 nan 8.240 nan 0.000 0.435 83 K N 0.549 120.952 120.400 0.006 0.000 2.097 83 K HA -0.071 4.249 4.320 -0.001 0.000 0.206 83 K C 2.584 179.199 176.600 0.024 0.000 1.049 83 K CA 1.460 57.755 56.287 0.013 0.000 0.933 83 K CB -0.286 32.221 32.500 0.011 0.000 0.717 83 K HN 0.285 nan 8.250 nan 0.000 0.442 84 T N 1.848 116.422 114.554 0.034 0.000 2.708 84 T HA -0.140 4.210 4.350 -0.001 0.000 0.266 84 T C 1.731 176.464 174.700 0.054 0.000 1.037 84 T CA 1.005 63.134 62.100 0.048 0.000 1.146 84 T CB -0.212 68.693 68.868 0.061 0.000 0.865 84 T HN 0.075 nan 8.240 nan 0.000 0.435 85 L N 0.839 122.100 121.223 0.064 0.000 2.017 85 L HA 0.046 4.386 4.340 -0.001 0.000 0.208 85 L C 2.418 179.302 176.870 0.024 0.000 1.073 85 L CA 1.797 56.668 54.840 0.053 0.000 0.745 85 L CB -0.759 41.358 42.059 0.096 0.000 0.894 85 L HN 0.171 nan 8.230 nan 0.000 0.432 86 M N -0.142 119.479 119.600 0.035 0.000 2.080 86 M HA -0.155 4.325 4.480 -0.001 0.000 0.260 86 M C 2.200 178.520 176.300 0.033 0.000 1.068 86 M CA 2.219 57.543 55.300 0.041 0.000 1.109 86 M CB -0.829 31.791 32.600 0.034 0.000 1.342 86 M HN 0.296 nan 8.290 nan 0.000 0.405 87 A N -0.267 122.568 122.820 0.026 0.000 1.908 87 A HA -0.005 4.314 4.320 -0.001 0.000 0.218 87 A C 2.393 179.989 177.584 0.020 0.000 1.181 87 A CA 2.366 54.417 52.037 0.024 0.000 0.627 87 A CB -1.507 17.509 19.000 0.025 0.000 0.818 87 A HN 0.695 nan 8.150 nan 0.000 0.445 88 A N -0.913 121.911 122.820 0.006 0.000 1.898 88 A HA 0.196 4.516 4.320 -0.001 0.000 0.216 88 A C 2.333 179.897 177.584 -0.033 0.000 1.181 88 A CA 1.804 53.831 52.037 -0.018 0.000 0.620 88 A CB -1.108 17.861 19.000 -0.052 0.000 0.819 88 A HN 0.738 nan 8.150 nan 0.000 0.442 89 G N -0.983 107.802 108.800 -0.025 0.000 2.551 89 G HA2 0.019 3.978 3.960 -0.001 0.000 0.216 89 G HA3 0.019 3.978 3.960 -0.001 0.000 0.216 89 G C 0.379 175.319 174.900 0.066 0.000 1.137 89 G CA 0.787 45.904 45.100 0.029 0.000 0.798 89 G HN 0.453 nan 8.290 nan 0.000 0.536 90 D N 0.430 120.866 120.400 0.060 0.000 2.558 90 D HA 0.137 4.777 4.640 -0.001 0.000 0.221 90 D C 1.578 177.906 176.300 0.048 0.000 1.143 90 D CA -0.218 53.822 54.000 0.065 0.000 1.010 90 D CB 0.290 41.124 40.800 0.057 0.000 1.068 90 D HN 0.085 nan 8.370 nan 0.000 0.511 91 K N 1.570 122.000 120.400 0.049 0.000 2.097 91 K HA -0.149 4.170 4.320 -0.001 0.000 0.206 91 K C 0.835 177.455 176.600 0.034 0.000 1.049 91 K CA 1.335 57.644 56.287 0.037 0.000 0.933 91 K CB 0.244 32.765 32.500 0.034 0.000 0.717 91 K HN 0.455 nan 8.250 nan 0.000 0.442 92 D N -1.465 118.959 120.400 0.040 0.000 2.339 92 D HA 0.015 4.655 4.640 -0.001 0.000 0.217 92 D C 0.910 177.224 176.300 0.023 0.000 1.050 92 D CA 0.761 54.781 54.000 0.033 0.000 0.856 92 D CB 0.056 40.881 40.800 0.041 0.000 0.922 92 D HN 0.287 nan 8.370 nan 0.000 0.518 93 G N 2.112 110.926 108.800 0.023 0.000 2.225 93 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.267 93 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.267 93 G C 0.436 175.337 174.900 0.001 0.000 1.024 93 G CA 0.622 45.730 45.100 0.013 0.000 0.784 93 G HN 0.560 nan 8.290 nan 0.000 0.507 94 D N -0.772 119.625 120.400 -0.005 0.000 2.340 94 D HA 0.358 4.997 4.640 -0.001 0.000 0.220 94 D C 1.804 178.077 176.300 -0.045 0.000 1.039 94 D CA 0.476 54.453 54.000 -0.037 0.000 0.866 94 D CB -0.550 40.207 40.800 -0.070 0.000 0.913 94 D HN 1.519 nan 8.370 nan 0.000 0.523 95 G N 0.555 109.346 108.800 -0.015 0.000 2.159 95 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.256 95 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.256 95 G C 0.099 175.001 174.900 0.003 0.000 0.977 95 G CA 0.517 45.611 45.100 -0.009 0.000 0.652 95 G HN 0.767 nan 8.290 nan 0.000 0.531 96 K N -0.842 119.571 120.400 0.021 0.000 2.533 96 K HA 0.780 5.099 4.320 -0.001 0.000 0.272 96 K C -0.971 175.742 176.600 0.188 0.000 0.985 96 K CA -1.355 54.983 56.287 0.085 0.000 0.876 96 K CB 1.771 34.287 32.500 0.027 0.000 1.452 96 K HN 0.151 nan 8.250 nan 0.000 0.439 97 I N 1.530 122.268 120.570 0.280 0.000 2.339 97 I HA 0.316 4.486 4.170 -0.001 0.000 0.290 97 I C 0.376 176.779 176.117 0.477 0.000 0.994 97 I CA -0.669 60.831 61.300 0.333 0.000 1.191 97 I CB 1.730 39.925 38.000 0.326 0.000 1.343 97 I HN 0.831 nan 8.210 nan 0.000 0.458 98 G N 3.644 112.648 108.800 0.339 0.000 2.462 98 G HA2 0.355 4.314 3.960 -0.001 0.000 0.319 98 G HA3 0.355 4.314 3.960 -0.001 0.000 0.319 98 G C 0.763 175.418 174.900 -0.408 0.000 1.171 98 G CA -0.485 44.661 45.100 0.076 0.000 0.920 98 G HN 0.444 nan 8.290 nan 0.000 0.499 99 V N 0.354 119.696 119.914 -0.953 0.000 2.287 99 V HA -0.180 3.940 4.120 -0.001 0.000 0.248 99 V C 2.658 178.446 176.094 -0.511 0.000 1.053 99 V CA 2.943 64.456 62.300 -1.312 0.000 1.027 99 V CB -0.492 30.686 31.823 -1.076 0.000 0.646 99 V HN 0.844 nan 8.190 nan 0.000 0.447 100 E N -0.179 119.854 120.200 -0.280 0.000 2.106 100 E HA -0.214 4.135 4.350 -0.001 0.000 0.192 100 E C 2.143 178.698 176.600 -0.075 0.000 0.984 100 E CA 1.621 57.941 56.400 -0.133 0.000 0.806 100 E CB -0.183 29.469 29.700 -0.080 0.000 0.750 100 E HN 0.724 nan 8.360 nan 0.000 0.458 101 E N -0.235 119.941 120.200 -0.040 0.000 2.106 101 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 101 E C 1.668 178.295 176.600 0.045 0.000 0.984 101 E CA 0.692 57.106 56.400 0.024 0.000 0.806 101 E CB -0.130 29.619 29.700 0.082 0.000 0.750 101 E HN 0.205 nan 8.360 nan 0.000 0.458 102 F N 1.294 121.190 119.950 -0.091 0.000 2.113 102 F HA -0.193 4.334 4.527 -0.001 0.000 0.297 102 F C 2.385 178.131 175.800 -0.091 0.000 1.103 102 F CA 1.324 59.303 58.000 -0.036 0.000 1.248 102 F CB -0.237 38.781 39.000 0.031 0.000 0.999 102 F HN -0.141 nan 8.300 nan 0.000 0.475 103 S N -0.340 115.308 115.700 -0.087 0.000 2.370 103 S HA -0.218 4.252 4.470 -0.001 0.000 0.226 103 S C 1.944 176.447 174.600 -0.162 0.000 1.033 103 S CA 1.931 60.049 58.200 -0.137 0.000 1.011 103 S CB -0.667 62.484 63.200 -0.083 0.000 0.852 103 S HN 0.520 nan 8.310 nan 0.000 0.457 104 T N 2.265 116.753 114.554 -0.110 0.000 2.737 104 T HA -0.016 4.334 4.350 -0.001 0.000 0.265 104 T C 1.730 176.389 174.700 -0.069 0.000 1.038 104 T CA 0.878 62.937 62.100 -0.069 0.000 1.144 104 T CB -0.437 68.413 68.868 -0.030 0.000 0.866 104 T HN 0.121 nan 8.240 nan 0.000 0.434 105 L N 1.156 122.325 121.223 -0.091 0.000 2.079 105 L HA -0.056 4.283 4.340 -0.001 0.000 0.210 105 L C 2.469 179.344 176.870 0.008 0.000 1.081 105 L CA 1.337 56.172 54.840 -0.009 0.000 0.752 105 L CB -0.736 41.319 42.059 -0.007 0.000 0.896 105 L HN 0.104 nan 8.230 nan 0.000 0.433 106 V N -0.737 119.000 119.914 -0.294 0.000 2.323 106 V HA -0.227 3.892 4.120 -0.001 0.000 0.244 106 V C 2.645 178.669 176.094 -0.116 0.000 1.041 106 V CA 1.472 63.559 62.300 -0.356 0.000 1.025 106 V CB -1.064 30.377 31.823 -0.637 0.000 0.656 106 V HN 0.534 nan 8.190 nan 0.000 0.451 107 A N 0.450 123.204 122.820 -0.110 0.000 2.076 107 A HA -0.225 4.095 4.320 -0.001 0.000 0.220 107 A C 2.079 179.657 177.584 -0.010 0.000 1.160 107 A CA 1.750 53.756 52.037 -0.052 0.000 0.653 107 A CB -0.440 18.529 19.000 -0.052 0.000 0.801 107 A HN 0.786 nan 8.150 nan 0.000 0.455 108 E N -0.471 119.739 120.200 0.017 0.000 2.444 108 E HA 0.217 4.567 4.350 -0.001 0.000 0.191 108 E C 0.046 176.684 176.600 0.064 0.000 1.041 108 E CA -0.019 56.407 56.400 0.043 0.000 0.883 108 E CB 0.092 29.826 29.700 0.056 0.000 1.024 108 E HN 0.363 nan 8.360 nan 0.000 0.470 109 S N 0.000 115.746 115.700 0.077 0.000 2.498 109 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 109 S CA 0.000 58.247 58.200 0.078 0.000 1.107 109 S CB 0.000 63.315 63.200 0.191 0.000 0.593 109 S HN 0.000 nan 8.310 nan 0.000 0.517