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 1ha4_1_B DATA FIRST_RESID 86 DATA SEQUENCE GQYKIQIFEK GDFSGQMYET TEDCPSIMEQ FHMREIHSCK VLEGVWIFYE DATA SEQUENCE LPNYRGRQYL LDKKEYRKPI DWGAASPAVQ SFRRIVE 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 86 G HA2 0.000 nan 3.960 nan 0.000 0.244 86 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 86 G C 0.000 174.896 174.900 -0.007 0.000 0.946 86 G CA 0.000 45.125 45.100 0.042 0.000 0.502 87 Q N -1.251 118.505 119.800 -0.074 0.000 2.245 87 Q HA 0.149 4.489 4.340 -0.001 0.000 0.201 87 Q C -0.466 175.199 176.000 -0.558 0.000 0.955 87 Q CA 1.083 56.669 55.803 -0.362 0.000 0.870 87 Q CB 0.175 28.576 28.738 -0.561 0.000 0.945 87 Q HN 0.479 nan 8.270 nan 0.000 0.461 88 Y N 0.027 120.394 120.300 0.112 0.000 2.331 88 Y HA 0.495 5.045 4.550 0.000 0.000 0.334 88 Y C -0.498 175.677 175.900 0.459 0.000 0.960 88 Y CA -0.960 57.288 58.100 0.246 0.000 1.130 88 Y CB 1.572 40.025 38.460 -0.011 0.000 1.164 88 Y HN -0.290 nan 8.280 nan 0.000 0.458 89 K N 4.211 125.018 120.400 0.679 0.000 2.561 89 K HA 0.706 5.026 4.320 -0.001 0.000 0.254 89 K C -2.261 174.426 176.600 0.146 0.000 0.942 89 K CA -0.550 55.975 56.287 0.398 0.000 0.818 89 K CB 2.293 34.921 32.500 0.213 0.000 1.306 89 K HN 0.827 nan 8.250 nan 0.000 0.435 90 I N 2.279 122.752 120.570 -0.161 0.000 2.913 90 I HA 0.324 4.494 4.170 -0.001 0.000 0.302 90 I C -1.754 174.181 176.117 -0.303 0.000 1.246 90 I CA -0.514 60.527 61.300 -0.431 0.000 1.010 90 I CB 2.401 39.696 38.000 -1.175 0.000 1.259 90 I HN 0.718 nan 8.210 nan 0.000 0.434 91 Q N 6.912 126.581 119.800 -0.218 0.000 2.330 91 Q HA 0.580 4.919 4.340 -0.001 0.000 0.269 91 Q C -1.079 174.782 176.000 -0.233 0.000 1.022 91 Q CA -0.710 54.953 55.803 -0.232 0.000 0.796 91 Q CB 2.887 31.542 28.738 -0.140 0.000 1.271 91 Q HN 0.572 nan 8.270 nan 0.000 0.450 92 I N -1.382 118.952 120.570 -0.394 0.000 2.493 92 I HA 0.653 4.822 4.170 -0.001 0.000 0.298 92 I C -1.196 174.720 176.117 -0.335 0.000 0.998 92 I CA -0.901 60.254 61.300 -0.241 0.000 1.137 92 I CB 1.028 38.822 38.000 -0.343 0.000 1.310 92 I HN 0.345 nan 8.210 nan 0.000 0.445 93 F N 2.820 122.802 119.950 0.053 0.000 2.532 93 F HA 0.439 4.965 4.527 -0.001 0.000 0.321 93 F C 1.178 177.046 175.800 0.113 0.000 1.089 93 F CA -0.645 57.402 58.000 0.079 0.000 0.926 93 F CB 1.935 41.007 39.000 0.119 0.000 1.168 93 F HN 0.561 nan 8.300 nan 0.000 0.459 94 E N 0.987 121.337 120.200 0.249 0.000 2.285 94 E HA -0.005 4.344 4.350 -0.001 0.000 0.194 94 E C -0.071 176.606 176.600 0.130 0.000 0.997 94 E CA 0.790 57.311 56.400 0.202 0.000 0.845 94 E CB 0.338 30.119 29.700 0.135 0.000 0.782 94 E HN 0.491 nan 8.360 nan 0.000 0.491 95 K N 0.091 120.573 120.400 0.137 0.000 2.340 95 K HA 0.399 4.719 4.320 -0.001 0.000 0.244 95 K C -0.005 176.620 176.600 0.042 0.000 0.973 95 K CA -0.638 55.650 56.287 0.003 0.000 0.828 95 K CB 1.988 34.469 32.500 -0.031 0.000 1.226 95 K HN -0.050 nan 8.250 nan 0.000 0.437 96 G N 0.361 109.147 108.800 -0.024 0.000 2.614 96 G HA2 0.022 3.982 3.960 -0.001 0.000 0.239 96 G HA3 0.022 3.982 3.960 -0.001 0.000 0.239 96 G C -0.224 174.515 174.900 -0.269 0.000 1.240 96 G CA 0.053 45.087 45.100 -0.110 0.000 0.842 96 G HN 0.867 nan 8.290 nan 0.000 0.584 97 D N 0.036 120.119 120.400 -0.529 0.000 2.870 97 D HA -0.196 4.444 4.640 -0.001 0.000 0.228 97 D C 0.177 176.046 176.300 -0.718 0.000 1.147 97 D CA 1.397 54.956 54.000 -0.735 0.000 0.757 97 D CB -1.070 39.544 40.800 -0.310 0.000 1.091 97 D HN 0.635 nan 8.370 nan 0.000 0.429 98 F N -2.093 117.566 119.950 -0.485 0.000 3.058 98 F HA -0.276 4.250 4.527 -0.001 0.000 0.295 98 F C 1.103 176.629 175.800 -0.455 0.000 0.875 98 F CA 0.818 58.153 58.000 -1.109 0.000 1.150 98 F CB -2.681 35.746 39.000 -0.955 0.000 1.175 98 F HN 0.144 nan 8.300 nan 0.000 0.599 99 S N -1.184 114.496 115.700 -0.032 0.000 2.726 99 S HA 0.957 5.427 4.470 -0.001 0.000 0.308 99 S C 0.500 175.217 174.600 0.195 0.000 1.115 99 S CA -0.188 58.078 58.200 0.110 0.000 0.965 99 S CB 2.355 65.568 63.200 0.023 0.000 1.145 99 S HN 1.985 nan 8.310 nan 0.000 0.532 100 G N 0.502 109.382 108.800 0.133 0.000 2.681 100 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.220 100 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.220 100 G C -0.556 174.397 174.900 0.088 0.000 1.353 100 G CA 0.023 45.181 45.100 0.097 0.000 0.872 100 G HN 1.112 nan 8.290 nan 0.000 0.557 101 Q N -0.310 119.505 119.800 0.025 0.000 2.361 101 Q HA 0.563 4.903 4.340 -0.001 0.000 0.276 101 Q C 0.361 176.225 176.000 -0.226 0.000 1.022 101 Q CA 0.448 56.189 55.803 -0.104 0.000 0.898 101 Q CB 0.544 29.250 28.738 -0.052 0.000 1.246 101 Q HN 0.841 nan 8.270 nan 0.000 0.410 102 M N 4.498 123.798 119.600 -0.500 0.000 2.446 102 M HA 0.405 4.884 4.480 -0.001 0.000 0.294 102 M C -2.018 173.782 176.300 -0.834 0.000 1.158 102 M CA -0.545 54.332 55.300 -0.704 0.000 0.899 102 M CB 1.463 33.596 32.600 -0.779 0.000 1.687 102 M HN 0.778 nan 8.290 nan 0.000 0.455 103 Y N 1.075 121.119 120.300 -0.426 0.000 2.477 103 Y HA 0.505 5.055 4.550 0.000 0.000 0.347 103 Y C -0.397 175.303 175.900 -0.332 0.000 0.981 103 Y CA -0.647 57.264 58.100 -0.314 0.000 1.033 103 Y CB 1.883 40.063 38.460 -0.467 0.000 1.245 103 Y HN 0.618 nan 8.280 nan 0.000 0.455 104 E N 1.241 121.437 120.200 -0.007 0.000 2.187 104 E HA 0.586 4.936 4.350 -0.001 0.000 0.268 104 E C -1.346 175.316 176.600 0.103 0.000 0.896 104 E CA -0.438 55.951 56.400 -0.019 0.000 0.766 104 E CB 1.738 31.435 29.700 -0.005 0.000 1.142 104 E HN 0.651 nan 8.360 nan 0.000 0.408 105 T N 1.016 115.631 114.554 0.100 0.000 2.868 105 T HA 0.304 4.653 4.350 -0.001 0.000 0.306 105 T C 0.004 174.893 174.700 0.315 0.000 1.224 105 T CA -0.154 62.096 62.100 0.251 0.000 1.012 105 T CB 1.534 70.651 68.868 0.415 0.000 1.221 105 T HN 0.533 nan 8.240 nan 0.000 0.499 106 T N -0.370 114.423 114.554 0.398 0.000 3.091 106 T HA 0.386 4.735 4.350 -0.001 0.000 0.277 106 T C 0.202 175.195 174.700 0.488 0.000 0.996 106 T CA -0.318 62.080 62.100 0.498 0.000 0.897 106 T CB -0.136 68.925 68.868 0.323 0.000 1.109 106 T HN 0.751 nan 8.240 nan 0.000 0.534 107 E N 0.380 120.868 120.200 0.479 0.000 2.378 107 E HA 0.527 4.876 4.350 -0.001 0.000 0.265 107 E C -1.546 175.281 176.600 0.379 0.000 0.932 107 E CA -1.070 55.505 56.400 0.291 0.000 0.795 107 E CB 0.987 30.788 29.700 0.168 0.000 1.296 107 E HN -0.047 nan 8.360 nan 0.000 0.438 108 D N 0.277 120.777 120.400 0.166 0.000 2.362 108 D HA 0.157 4.797 4.640 -0.001 0.000 0.242 108 D C -0.848 175.469 176.300 0.029 0.000 1.132 108 D CA -0.131 53.961 54.000 0.152 0.000 0.907 108 D CB 1.336 42.154 40.800 0.030 0.000 1.195 108 D HN 0.408 nan 8.370 nan 0.000 0.429 109 C N 3.703 122.874 119.300 -0.216 0.000 2.344 109 C HA 0.350 4.810 4.460 -0.001 0.000 0.326 109 C C -1.655 173.138 174.990 -0.327 0.000 1.201 109 C CA -1.855 56.927 59.018 -0.394 0.000 1.410 109 C CB 0.801 28.044 27.740 -0.829 0.000 2.070 109 C HN 0.449 nan 8.230 nan 0.000 0.445 110 P HA 0.040 nan 4.420 nan 0.000 0.229 110 P C 0.143 177.186 177.300 -0.429 0.000 1.160 110 P CA 0.972 63.768 63.100 -0.506 0.000 0.777 110 P CB 0.390 31.878 31.700 -0.353 0.000 0.814 111 S N -0.237 115.275 115.700 -0.314 0.000 2.599 111 S HA 0.273 4.743 4.470 -0.001 0.000 0.269 111 S C 0.733 175.215 174.600 -0.197 0.000 1.135 111 S CA -0.743 57.317 58.200 -0.233 0.000 1.027 111 S CB -0.061 63.015 63.200 -0.208 0.000 1.129 111 S HN 0.033 nan 8.310 nan 0.000 0.458 112 I N 2.894 123.405 120.570 -0.100 0.000 2.546 112 I HA -0.018 4.152 4.170 -0.001 0.000 0.255 112 I C 2.018 178.095 176.117 -0.067 0.000 1.163 112 I CA 0.818 62.128 61.300 0.017 0.000 1.457 112 I CB -0.300 37.786 38.000 0.142 0.000 1.092 112 I HN 0.575 nan 8.210 nan 0.000 0.434 113 M N 1.165 120.714 119.600 -0.084 0.000 2.117 113 M HA -0.179 4.300 4.480 -0.001 0.000 0.262 113 M C 2.149 178.345 176.300 -0.174 0.000 1.065 113 M CA 2.096 57.347 55.300 -0.081 0.000 1.114 113 M CB -0.326 32.245 32.600 -0.047 0.000 1.361 113 M HN 0.316 nan 8.290 nan 0.000 0.408 114 E N -0.550 119.523 120.200 -0.212 0.000 2.076 114 E HA -0.209 4.140 4.350 -0.001 0.000 0.190 114 E C 1.978 178.300 176.600 -0.463 0.000 0.979 114 E CA 0.907 57.155 56.400 -0.254 0.000 0.807 114 E CB 0.069 29.654 29.700 -0.191 0.000 0.761 114 E HN 0.305 nan 8.360 nan 0.000 0.454 115 Q N -0.304 119.152 119.800 -0.573 0.000 2.062 115 Q HA -0.058 4.281 4.340 -0.001 0.000 0.196 115 Q C 0.848 176.078 176.000 -1.283 0.000 0.967 115 Q CA 1.466 56.730 55.803 -0.898 0.000 0.832 115 Q CB 0.109 28.197 28.738 -1.082 0.000 0.899 115 Q HN 0.210 nan 8.270 nan 0.000 0.442 116 F N -1.005 118.520 119.950 -0.709 0.000 2.661 116 F HA 0.272 4.799 4.527 -0.001 0.000 0.306 116 F C -0.341 175.104 175.800 -0.591 0.000 1.094 116 F CA -0.067 57.433 58.000 -0.834 0.000 1.254 116 F CB -0.103 38.478 39.000 -0.698 0.000 1.040 116 F HN 0.166 nan 8.300 nan 0.000 0.562 117 H N -0.262 118.796 119.070 -0.020 0.000 2.741 117 H HA -0.207 4.349 4.556 -0.000 0.000 0.305 117 H C 0.175 175.553 175.328 0.084 0.000 1.169 117 H CA 0.881 56.946 56.048 0.028 0.000 1.144 117 H CB -1.940 27.846 29.762 0.039 0.000 1.397 117 H HN 0.450 nan 8.280 nan 0.000 0.409 118 M N -2.282 117.387 119.600 0.115 0.000 2.667 118 M HA 0.572 5.052 4.480 -0.001 0.000 0.286 118 M C 0.361 176.716 176.300 0.092 0.000 1.270 118 M CA -1.061 54.321 55.300 0.136 0.000 0.826 118 M CB 2.688 35.397 32.600 0.181 0.000 1.743 118 M HN 0.043 nan 8.290 nan 0.000 0.460 119 R N -0.574 119.985 120.500 0.097 0.000 2.469 119 R HA 0.360 4.700 4.340 -0.001 0.000 0.250 119 R C -0.756 175.593 176.300 0.081 0.000 0.909 119 R CA 0.265 56.409 56.100 0.074 0.000 1.050 119 R CB 0.956 31.296 30.300 0.066 0.000 1.256 119 R HN 0.882 nan 8.270 nan 0.000 0.550 120 E N 0.577 120.851 120.200 0.124 0.000 2.308 120 E HA 0.315 4.665 4.350 -0.001 0.000 0.275 120 E C -1.229 175.481 176.600 0.183 0.000 0.890 120 E CA -0.639 55.837 56.400 0.126 0.000 0.754 120 E CB 2.879 32.695 29.700 0.194 0.000 1.207 120 E HN 0.060 nan 8.360 nan 0.000 0.426 121 I N 2.563 123.185 120.570 0.086 0.000 2.354 121 I HA 0.219 4.389 4.170 -0.001 0.000 0.292 121 I C 0.768 177.027 176.117 0.237 0.000 0.989 121 I CA -0.454 60.937 61.300 0.152 0.000 1.188 121 I CB 0.878 38.839 38.000 -0.065 0.000 1.342 121 I HN 0.601 nan 8.210 nan 0.000 0.457 122 H N 3.555 122.777 119.070 0.254 0.000 2.827 122 H HA 0.226 4.782 4.556 -0.000 0.000 0.269 122 H C 0.134 175.566 175.328 0.174 0.000 1.031 122 H CA 0.069 56.224 56.048 0.178 0.000 1.202 122 H CB 0.985 30.785 29.762 0.064 0.000 1.511 122 H HN 0.697 nan 8.280 nan 0.000 0.517 123 S N 0.247 116.205 115.700 0.430 0.000 2.595 123 S HA 0.481 4.951 4.470 -0.001 0.000 0.270 123 S C -0.801 174.131 174.600 0.553 0.000 1.145 123 S CA -0.509 57.897 58.200 0.343 0.000 0.825 123 S CB 2.126 65.218 63.200 -0.179 0.000 1.107 123 S HN 0.370 nan 8.310 nan 0.000 0.461 124 C N 0.150 119.800 119.300 0.584 0.000 3.303 124 C HA 0.816 5.276 4.460 -0.001 0.000 0.340 124 C C -2.108 173.220 174.990 0.564 0.000 1.274 124 C CA -0.747 58.627 59.018 0.593 0.000 1.234 124 C CB 0.535 28.421 27.740 0.243 0.000 1.532 124 C HN 1.182 nan 8.230 nan 0.000 0.483 125 K N 2.021 122.662 120.400 0.402 0.000 2.376 125 K HA 0.672 4.991 4.320 -0.001 0.000 0.257 125 K C -1.182 175.460 176.600 0.070 0.000 0.939 125 K CA -0.548 55.873 56.287 0.224 0.000 0.809 125 K CB 2.345 34.911 32.500 0.111 0.000 1.121 125 K HN 0.577 nan 8.250 nan 0.000 0.425 126 V N 5.731 125.694 119.914 0.080 0.000 2.318 126 V HA 0.126 4.246 4.120 -0.001 0.000 0.271 126 V C 1.111 177.244 176.094 0.065 0.000 1.030 126 V CA -0.298 62.013 62.300 0.019 0.000 0.844 126 V CB 0.498 32.380 31.823 0.099 0.000 1.015 126 V HN 0.775 nan 8.190 nan 0.000 0.460 127 L N 2.181 123.435 121.223 0.052 0.000 2.127 127 L HA 0.262 4.602 4.340 -0.001 0.000 0.203 127 L C 0.675 177.597 176.870 0.086 0.000 1.080 127 L CA 0.972 55.847 54.840 0.059 0.000 0.768 127 L CB 0.138 42.224 42.059 0.045 0.000 0.924 127 L HN 0.547 nan 8.230 nan 0.000 0.444 128 E N -0.391 119.902 120.200 0.153 0.000 2.331 128 E HA 0.507 4.857 4.350 -0.001 0.000 0.275 128 E C -0.239 176.495 176.600 0.223 0.000 0.895 128 E CA 0.174 56.649 56.400 0.126 0.000 0.753 128 E CB 2.312 32.060 29.700 0.081 0.000 1.216 128 E HN 0.178 nan 8.360 nan 0.000 0.434 129 G N 0.395 109.216 108.800 0.034 0.000 2.741 129 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.222 129 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.222 129 G C -0.962 174.078 174.900 0.233 0.000 1.364 129 G CA -0.383 44.711 45.100 -0.009 0.000 0.866 129 G HN 0.414 nan 8.290 nan 0.000 0.555 130 V N 0.140 120.174 119.914 0.201 0.000 2.588 130 V HA 0.790 4.910 4.120 -0.001 0.000 0.304 130 V C -0.543 175.615 176.094 0.107 0.000 1.042 130 V CA -0.413 62.020 62.300 0.221 0.000 0.877 130 V CB 1.767 33.662 31.823 0.120 0.000 0.996 130 V HN 0.792 nan 8.190 nan 0.000 0.425 131 W N 3.755 125.073 121.300 0.030 0.000 2.894 131 W HA 0.826 5.485 4.660 -0.001 0.000 0.345 131 W C -0.506 175.961 176.519 -0.087 0.000 1.152 131 W CA -0.809 56.539 57.345 0.005 0.000 1.089 131 W CB 1.382 30.834 29.460 -0.014 0.000 1.454 131 W HN 0.404 nan 8.180 nan 0.000 0.589 132 I N 1.689 122.401 120.570 0.237 0.000 2.571 132 I HA 0.393 4.562 4.170 -0.001 0.000 0.289 132 I C -1.606 174.625 176.117 0.190 0.000 1.115 132 I CA -0.823 60.494 61.300 0.027 0.000 1.045 132 I CB 0.887 38.819 38.000 -0.114 0.000 1.238 132 I HN 0.066 nan 8.210 nan 0.000 0.424 133 F N 6.694 126.559 119.950 -0.141 0.000 2.385 133 F HA 0.476 5.003 4.527 -0.001 0.000 0.336 133 F C -0.509 175.250 175.800 -0.069 0.000 1.100 133 F CA -0.597 57.382 58.000 -0.036 0.000 1.116 133 F CB 1.044 39.888 39.000 -0.259 0.000 1.166 133 F HN 0.276 nan 8.300 nan 0.000 0.511 134 Y N 0.671 121.206 120.300 0.391 0.000 2.446 134 Y HA 0.197 4.747 4.550 -0.000 0.000 0.345 134 Y C 1.272 177.311 175.900 0.233 0.000 0.984 134 Y CA -0.772 57.497 58.100 0.281 0.000 1.058 134 Y CB 1.571 40.174 38.460 0.238 0.000 1.220 134 Y HN 0.676 nan 8.280 nan 0.000 0.455 135 E N 2.192 122.623 120.200 0.386 0.000 2.058 135 E HA -0.112 4.238 4.350 -0.001 0.000 0.194 135 E C -0.413 176.293 176.600 0.177 0.000 0.997 135 E CA 1.145 57.719 56.400 0.289 0.000 0.801 135 E CB 0.206 30.057 29.700 0.251 0.000 0.746 135 E HN 0.577 nan 8.360 nan 0.000 0.450 136 L N 0.509 121.820 121.223 0.146 0.000 2.313 136 L HA 0.441 4.781 4.340 -0.001 0.000 0.268 136 L C -2.244 174.616 176.870 -0.017 0.000 1.010 136 L CA -2.676 52.196 54.840 0.054 0.000 0.814 136 L CB 1.258 43.337 42.059 0.034 0.000 1.304 136 L HN -0.092 nan 8.230 nan 0.000 0.441 137 P HA 0.020 nan 4.420 nan 0.000 0.270 137 P C -0.506 176.602 177.300 -0.320 0.000 1.227 137 P CA 0.060 63.040 63.100 -0.200 0.000 0.788 137 P CB 0.212 31.816 31.700 -0.160 0.000 0.926 138 N N 0.034 118.392 118.700 -0.571 0.000 2.725 138 N HA -0.224 4.515 4.740 -0.001 0.000 0.249 138 N C -0.651 174.416 175.510 -0.739 0.000 1.103 138 N CA 0.836 53.439 53.050 -0.746 0.000 0.707 138 N CB -1.936 36.343 38.487 -0.346 0.000 1.043 138 N HN 0.527 nan 8.380 nan 0.000 0.553 139 Y N -2.992 117.062 120.300 -0.409 0.000 3.389 139 Y HA -0.314 4.235 4.550 -0.003 0.000 0.213 139 Y C 0.817 176.394 175.900 -0.539 0.000 1.272 139 Y CA 0.624 58.140 58.100 -0.973 0.000 1.444 139 Y CB -1.956 35.811 38.460 -1.156 0.000 1.445 139 Y HN 0.236 nan 8.280 nan 0.000 0.583 140 R N 0.078 120.517 120.500 -0.102 0.000 2.856 140 R HA 0.819 5.159 4.340 -0.001 0.000 0.258 140 R C 1.048 177.437 176.300 0.148 0.000 1.066 140 R CA -0.444 55.674 56.100 0.030 0.000 1.045 140 R CB 1.230 31.522 30.300 -0.013 0.000 1.178 140 R HN 0.634 nan 8.270 nan 0.000 0.499 141 G N 0.881 109.755 108.800 0.124 0.000 2.741 141 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.222 141 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.222 141 G C -0.525 174.454 174.900 0.133 0.000 1.364 141 G CA -0.582 44.593 45.100 0.124 0.000 0.866 141 G HN 0.449 nan 8.290 nan 0.000 0.555 142 R N 0.649 121.193 120.500 0.073 0.000 2.619 142 R HA 0.066 4.405 4.340 -0.001 0.000 0.268 142 R C 0.680 176.847 176.300 -0.220 0.000 0.990 142 R CA 0.780 56.827 56.100 -0.088 0.000 1.092 142 R CB -0.073 30.172 30.300 -0.092 0.000 0.935 142 R HN 0.647 nan 8.270 nan 0.000 0.415 143 Q N 2.432 121.966 119.800 -0.444 0.000 2.306 143 Q HA 0.411 4.750 4.340 -0.001 0.000 0.265 143 Q C -1.285 174.277 176.000 -0.730 0.000 1.022 143 Q CA -0.601 54.907 55.803 -0.492 0.000 0.853 143 Q CB 1.991 30.552 28.738 -0.296 0.000 1.327 143 Q HN 0.429 nan 8.270 nan 0.000 0.449 144 Y N 0.797 121.041 120.300 -0.092 0.000 2.331 144 Y HA 0.297 4.847 4.550 0.001 0.000 0.326 144 Y C -0.750 175.065 175.900 -0.140 0.000 1.020 144 Y CA -0.957 57.125 58.100 -0.030 0.000 1.136 144 Y CB 1.236 39.746 38.460 0.083 0.000 1.157 144 Y HN 0.523 nan 8.280 nan 0.000 0.444 145 L N 4.858 126.101 121.223 0.034 0.000 2.410 145 L HA 0.375 4.715 4.340 -0.001 0.000 0.273 145 L C -1.091 175.749 176.870 -0.050 0.000 1.152 145 L CA 0.047 54.879 54.840 -0.014 0.000 0.855 145 L CB 0.297 42.374 42.059 0.029 0.000 1.129 145 L HN 0.513 nan 8.230 nan 0.000 0.463 146 L N 5.979 127.129 121.223 -0.122 0.000 2.353 146 L HA 0.353 4.692 4.340 -0.001 0.000 0.270 146 L C -0.367 176.557 176.870 0.091 0.000 1.003 146 L CA -0.251 54.484 54.840 -0.176 0.000 0.862 146 L CB 1.032 42.720 42.059 -0.618 0.000 1.221 146 L HN 0.774 nan 8.230 nan 0.000 0.430 147 D N 0.205 120.726 120.400 0.203 0.000 2.520 147 D HA 0.094 4.734 4.640 -0.001 0.000 0.223 147 D C 0.403 176.807 176.300 0.175 0.000 1.186 147 D CA -0.053 54.051 54.000 0.173 0.000 0.821 147 D CB 0.859 41.729 40.800 0.117 0.000 1.072 147 D HN 0.250 nan 8.370 nan 0.000 0.518 148 K N 0.087 120.635 120.400 0.247 0.000 2.526 148 K HA 0.376 4.696 4.320 -0.001 0.000 0.256 148 K C 0.977 177.649 176.600 0.120 0.000 1.035 148 K CA -0.857 55.480 56.287 0.083 0.000 1.011 148 K CB 1.245 33.661 32.500 -0.141 0.000 1.343 148 K HN -0.291 nan 8.250 nan 0.000 0.510 149 K N 1.122 121.525 120.400 0.005 0.000 2.168 149 K HA 0.102 4.422 4.320 -0.001 0.000 0.201 149 K C 0.055 176.700 176.600 0.075 0.000 1.049 149 K CA 1.171 57.485 56.287 0.045 0.000 0.974 149 K CB 0.406 32.905 32.500 -0.002 0.000 0.792 149 K HN 0.527 nan 8.250 nan 0.000 0.463 150 E N -0.193 119.981 120.200 -0.042 0.000 2.317 150 E HA 0.380 4.730 4.350 -0.001 0.000 0.270 150 E C -1.337 175.221 176.600 -0.071 0.000 0.885 150 E CA -0.740 55.725 56.400 0.110 0.000 0.760 150 E CB 1.927 31.701 29.700 0.123 0.000 1.227 150 E HN -0.088 nan 8.360 nan 0.000 0.434 151 Y N 0.516 121.004 120.300 0.314 0.000 2.317 151 Y HA 0.281 4.831 4.550 0.000 0.000 0.325 151 Y C 0.791 176.710 175.900 0.032 0.000 1.066 151 Y CA -0.656 57.573 58.100 0.216 0.000 1.203 151 Y CB 1.400 40.105 38.460 0.408 0.000 1.127 151 Y HN 0.397 nan 8.280 nan 0.000 0.451 152 R N 1.225 121.682 120.500 -0.073 0.000 2.193 152 R HA 0.135 4.475 4.340 -0.001 0.000 0.213 152 R C -0.050 176.062 176.300 -0.314 0.000 1.055 152 R CA 0.769 56.612 56.100 -0.429 0.000 0.995 152 R CB 0.364 30.461 30.300 -0.338 0.000 0.893 152 R HN 0.344 nan 8.270 nan 0.000 0.459 153 K N -1.487 118.768 120.400 -0.241 0.000 2.556 153 K HA 0.222 4.542 4.320 -0.001 0.000 0.274 153 K C -2.441 173.712 176.600 -0.746 0.000 0.966 153 K CA -2.000 54.078 56.287 -0.348 0.000 0.865 153 K CB 1.623 33.962 32.500 -0.268 0.000 1.444 153 K HN -0.375 nan 8.250 nan 0.000 0.433 154 P HA -0.125 nan 4.420 nan 0.000 0.216 154 P C 1.389 177.867 177.300 -1.370 0.000 1.150 154 P CA 0.706 62.668 63.100 -1.897 0.000 0.837 154 P CB 0.182 31.314 31.700 -0.947 0.000 0.786 155 I N 0.248 120.415 120.570 -0.672 0.000 2.335 155 I HA -0.225 3.944 4.170 -0.001 0.000 0.251 155 I C 1.163 177.115 176.117 -0.275 0.000 1.129 155 I CA 1.766 62.839 61.300 -0.378 0.000 1.402 155 I CB -0.879 36.987 38.000 -0.223 0.000 1.069 155 I HN -0.123 nan 8.210 nan 0.000 0.424 156 D N -0.265 119.972 120.400 -0.272 0.000 2.350 156 D HA -0.179 4.460 4.640 -0.001 0.000 0.216 156 D C 1.077 177.566 176.300 0.316 0.000 0.968 156 D CA 1.165 55.174 54.000 0.014 0.000 0.894 156 D CB -0.293 40.553 40.800 0.077 0.000 0.909 156 D HN 0.755 nan 8.370 nan 0.000 0.520 157 W N -0.631 120.758 121.300 0.148 0.000 2.771 157 W HA 0.529 5.188 4.660 -0.001 0.000 0.412 157 W C 0.932 177.487 176.519 0.061 0.000 0.965 157 W CA -0.570 56.811 57.345 0.060 0.000 2.045 157 W CB -0.469 28.806 29.460 -0.308 0.000 1.176 157 W HN -0.059 nan 8.180 nan 0.000 0.634 158 G N 0.680 109.549 108.800 0.115 0.000 2.160 158 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.251 158 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.251 158 G C 0.263 175.240 174.900 0.129 0.000 1.008 158 G CA -0.079 45.112 45.100 0.152 0.000 0.724 158 G HN 0.962 nan 8.290 nan 0.000 0.514 159 A N -0.640 122.049 122.820 -0.217 0.000 2.312 159 A HA 0.927 5.247 4.320 -0.001 0.000 0.326 159 A C 1.124 178.607 177.584 -0.168 0.000 1.172 159 A CA 0.594 52.474 52.037 -0.263 0.000 0.821 159 A CB 1.432 20.096 19.000 -0.560 0.000 1.166 159 A HN 1.660 nan 8.150 nan 0.000 0.493 160 A N 1.239 124.037 122.820 -0.037 0.000 2.238 160 A HA 0.474 4.793 4.320 -0.001 0.000 0.210 160 A C 0.988 178.539 177.584 -0.055 0.000 1.179 160 A CA 1.072 53.088 52.037 -0.035 0.000 0.827 160 A CB -0.393 18.621 19.000 0.023 0.000 0.856 160 A HN 1.693 nan 8.150 nan 0.000 0.488 161 S N -1.871 113.789 115.700 -0.067 0.000 2.638 161 S HA 0.577 5.047 4.470 -0.001 0.000 0.274 161 S C -2.969 171.570 174.600 -0.101 0.000 1.157 161 S CA -0.894 57.269 58.200 -0.061 0.000 0.826 161 S CB 1.466 64.666 63.200 -0.001 0.000 1.139 161 S HN -0.016 nan 8.310 nan 0.000 0.474 162 P HA 0.291 nan 4.420 nan 0.000 0.253 162 P C -0.093 177.181 177.300 -0.044 0.000 1.508 162 P CA 0.059 63.048 63.100 -0.185 0.000 0.883 162 P CB -0.570 30.878 31.700 -0.421 0.000 1.519 163 A N 0.527 123.359 122.820 0.020 0.000 2.376 163 A HA 0.483 4.803 4.320 -0.001 0.000 0.298 163 A C -0.220 177.433 177.584 0.114 0.000 1.271 163 A CA -0.182 51.896 52.037 0.069 0.000 0.926 163 A CB 0.049 19.104 19.000 0.092 0.000 1.141 163 A HN 0.114 nan 8.150 nan 0.000 0.539 164 V N 3.266 123.219 119.914 0.066 0.000 2.789 164 V HA 0.273 4.393 4.120 -0.001 0.000 0.300 164 V C -0.042 176.048 176.094 -0.005 0.000 1.184 164 V CA -0.401 61.921 62.300 0.036 0.000 0.930 164 V CB 1.720 33.450 31.823 -0.156 0.000 1.041 164 V HN 1.010 nan 8.190 nan 0.000 0.430 165 Q N 1.929 121.751 119.800 0.037 0.000 2.140 165 Q HA 0.346 4.686 4.340 -0.001 0.000 0.227 165 Q C 0.180 176.166 176.000 -0.023 0.000 0.798 165 Q CA 0.203 56.009 55.803 0.005 0.000 0.987 165 Q CB 1.763 30.498 28.738 -0.005 0.000 1.161 165 Q HN 0.870 nan 8.270 nan 0.000 0.480 166 S N -0.170 115.560 115.700 0.050 0.000 2.567 166 S HA 0.777 5.247 4.470 -0.001 0.000 0.270 166 S C -1.118 173.712 174.600 0.384 0.000 1.152 166 S CA -0.893 57.306 58.200 -0.001 0.000 0.835 166 S CB 1.480 64.528 63.200 -0.253 0.000 1.115 166 S HN 0.237 nan 8.310 nan 0.000 0.459 167 F N -1.413 118.816 119.950 0.465 0.000 2.741 167 F HA 0.912 5.439 4.527 -0.000 0.000 0.311 167 F C -0.953 175.237 175.800 0.650 0.000 1.149 167 F CA -1.059 57.318 58.000 0.629 0.000 0.930 167 F CB 1.117 40.404 39.000 0.479 0.000 1.312 167 F HN 1.086 nan 8.300 nan 0.000 0.450 168 R N 0.601 121.588 120.500 0.811 0.000 2.733 168 R HA 0.707 5.046 4.340 -0.001 0.000 0.272 168 R C -1.743 174.620 176.300 0.104 0.000 1.029 168 R CA -1.381 54.942 56.100 0.372 0.000 0.888 168 R CB 1.681 31.915 30.300 -0.110 0.000 1.251 168 R HN 0.830 nan 8.270 nan 0.000 0.464 169 R N 0.798 121.006 120.500 -0.487 0.000 2.490 169 R HA 0.352 4.692 4.340 -0.001 0.000 0.278 169 R C -0.050 175.909 176.300 -0.568 0.000 1.069 169 R CA -0.659 54.832 56.100 -1.015 0.000 1.080 169 R CB 0.646 29.972 30.300 -1.623 0.000 1.030 169 R HN 0.380 nan 8.270 nan 0.000 0.491 170 I N 4.230 124.566 120.570 -0.390 0.000 2.256 170 I HA 0.044 4.213 4.170 -0.001 0.000 0.294 170 I C 0.353 176.384 176.117 -0.144 0.000 1.127 170 I CA -0.384 60.810 61.300 -0.177 0.000 1.247 170 I CB 0.461 38.431 38.000 -0.051 0.000 1.460 170 I HN 0.402 nan 8.210 nan 0.000 0.511 171 V N 4.596 124.376 119.914 -0.223 0.000 2.397 171 V HA 0.383 4.503 4.120 -0.001 0.000 0.262 171 V C 0.287 176.379 176.094 -0.003 0.000 1.047 171 V CA -0.179 62.053 62.300 -0.112 0.000 1.003 171 V CB 0.235 31.936 31.823 -0.204 0.000 1.037 171 V HN 0.668 nan 8.190 nan 0.000 0.480 172 E N 0.000 120.244 120.200 0.074 0.000 2.725 172 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 172 E CA 0.000 56.423 56.400 0.039 0.000 0.976 172 E CB 0.000 29.721 29.700 0.034 0.000 0.812 172 E HN 0.000 nan 8.360 nan 0.000 0.440