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 1x1w_1_A DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.038 176.094 -0.094 0.000 1.182 3 V CA 0.000 62.235 62.300 -0.109 0.000 1.235 3 V CB 0.000 31.753 31.823 -0.117 0.000 1.184 4 I N 5.755 126.262 120.570 -0.106 0.000 2.330 4 I HA 0.475 4.646 4.170 0.002 0.000 0.286 4 I C 0.230 176.329 176.117 -0.029 0.000 1.025 4 I CA -0.159 61.108 61.300 -0.056 0.000 1.197 4 I CB 1.462 39.424 38.000 -0.063 0.000 1.358 4 I HN 0.803 nan 8.210 nan 0.000 0.467 5 N N 3.503 122.185 118.700 -0.030 0.000 2.387 5 N HA 0.036 4.777 4.740 0.002 0.000 0.259 5 N C -0.216 175.263 175.510 -0.052 0.000 1.369 5 N CA -0.416 52.629 53.050 -0.008 0.000 0.867 5 N CB 0.287 38.719 38.487 -0.092 0.000 1.341 5 N HN 0.497 nan 8.380 nan 0.000 0.495 6 T N -3.255 111.275 114.554 -0.041 0.000 2.943 6 T HA 0.467 4.818 4.350 0.002 0.000 0.284 6 T C 0.962 175.632 174.700 -0.050 0.000 1.015 6 T CA -0.593 61.460 62.100 -0.079 0.000 1.042 6 T CB 0.704 69.575 68.868 0.006 0.000 1.055 6 T HN -0.144 nan 8.240 nan 0.000 0.500 7 F N 0.824 120.813 119.950 0.067 0.000 2.065 7 F HA -0.075 4.453 4.527 0.002 0.000 0.298 7 F C 2.386 178.225 175.800 0.065 0.000 1.112 7 F CA 1.675 59.715 58.000 0.067 0.000 1.212 7 F CB -0.491 38.542 39.000 0.056 0.000 0.975 7 F HN 0.611 nan 8.300 nan 0.000 0.476 8 D N -0.688 119.861 120.400 0.249 0.000 2.234 8 D HA -0.032 4.608 4.640 0.002 0.000 0.205 8 D C 2.460 178.839 176.300 0.131 0.000 0.962 8 D CA 1.173 55.270 54.000 0.162 0.000 0.855 8 D CB -0.553 40.320 40.800 0.122 0.000 0.951 8 D HN 0.365 nan 8.370 nan 0.000 0.500 9 G N 1.025 109.896 108.800 0.119 0.000 2.404 9 G HA2 -0.171 3.790 3.960 0.002 0.000 0.215 9 G HA3 -0.171 3.790 3.960 0.002 0.000 0.215 9 G C 1.847 176.834 174.900 0.145 0.000 1.174 9 G CA 0.440 45.610 45.100 0.117 0.000 0.780 9 G HN 0.191 nan 8.290 nan 0.000 0.537 10 V N 1.475 121.458 119.914 0.115 0.000 2.453 10 V HA -0.030 4.090 4.120 0.002 0.000 0.247 10 V C 3.281 179.443 176.094 0.113 0.000 1.048 10 V CA 1.766 64.120 62.300 0.090 0.000 1.049 10 V CB -0.720 31.122 31.823 0.031 0.000 0.672 10 V HN 0.462 nan 8.190 nan 0.000 0.457 11 A N 0.248 123.148 122.820 0.134 0.000 1.858 11 A HA -0.259 4.061 4.320 0.002 0.000 0.216 11 A C 2.024 179.671 177.584 0.106 0.000 1.190 11 A CA 2.105 54.222 52.037 0.134 0.000 0.617 11 A CB -0.673 18.419 19.000 0.154 0.000 0.827 11 A HN 0.528 nan 8.150 nan 0.000 0.443 12 D N -1.800 118.661 120.400 0.102 0.000 2.144 12 D HA -0.151 4.490 4.640 0.002 0.000 0.199 12 D C 1.694 178.015 176.300 0.035 0.000 0.984 12 D CA 1.458 55.487 54.000 0.048 0.000 0.834 12 D CB -0.417 40.415 40.800 0.053 0.000 0.955 12 D HN 0.593 nan 8.370 nan 0.000 0.465 13 Y N 1.358 121.672 120.300 0.023 0.000 2.181 13 Y HA -0.121 4.429 4.550 0.001 0.000 0.288 13 Y C 2.303 178.215 175.900 0.020 0.000 1.146 13 Y CA 1.085 59.247 58.100 0.104 0.000 1.164 13 Y CB -0.323 38.227 38.460 0.150 0.000 0.982 13 Y HN -0.104 nan 8.280 nan 0.000 0.515 14 L N -0.306 121.024 121.223 0.178 0.000 2.046 14 L HA -0.287 4.054 4.340 0.002 0.000 0.208 14 L C 2.440 179.200 176.870 -0.183 0.000 1.077 14 L CA 1.689 56.548 54.840 0.031 0.000 0.747 14 L CB -0.539 41.530 42.059 0.016 0.000 0.896 14 L HN 0.297 nan 8.230 nan 0.000 0.432 15 Q N -1.056 118.654 119.800 -0.150 0.000 2.119 15 Q HA -0.144 4.197 4.340 0.002 0.000 0.201 15 Q C 2.099 177.836 176.000 -0.439 0.000 0.972 15 Q CA 1.874 57.529 55.803 -0.247 0.000 0.847 15 Q CB -0.099 28.567 28.738 -0.120 0.000 0.903 15 Q HN 0.478 nan 8.270 nan 0.000 0.433 16 T N -0.520 113.705 114.554 -0.549 0.000 2.978 16 T HA -0.052 4.299 4.350 0.002 0.000 0.262 16 T C 0.578 174.586 174.700 -1.154 0.000 1.063 16 T CA 0.949 62.502 62.100 -0.913 0.000 1.140 16 T CB 0.012 68.150 68.868 -1.217 0.000 0.886 16 T HN 0.284 nan 8.240 nan 0.000 0.470 17 Y N -0.641 119.374 120.300 -0.474 0.000 2.500 17 Y HA 0.373 4.924 4.550 0.002 0.000 0.246 17 Y C 0.565 176.320 175.900 -0.242 0.000 1.146 17 Y CA -1.297 56.555 58.100 -0.414 0.000 1.230 17 Y CB -0.639 37.498 38.460 -0.537 0.000 1.214 17 Y HN 0.351 nan 8.280 nan 0.000 0.526 18 H N 1.118 119.937 119.070 -0.418 0.000 2.655 18 H HA -0.217 4.340 4.556 0.001 0.000 0.313 18 H C -0.188 175.166 175.328 0.042 0.000 1.141 18 H CA 0.921 56.627 56.048 -0.571 0.000 1.138 18 H CB -1.095 28.427 29.762 -0.399 0.000 1.446 18 H HN 0.495 nan 8.280 nan 0.000 0.415 19 K N -1.040 119.492 120.400 0.220 0.000 2.642 19 K HA 0.498 4.819 4.320 0.002 0.000 0.290 19 K C -1.186 175.560 176.600 0.244 0.000 1.006 19 K CA -1.076 55.376 56.287 0.275 0.000 0.869 19 K CB 1.453 34.114 32.500 0.268 0.000 1.499 19 K HN -0.014 nan 8.250 nan 0.000 0.403 20 L N 1.059 122.341 121.223 0.098 0.000 2.439 20 L HA 0.411 4.751 4.340 0.002 0.000 0.261 20 L C -2.042 174.788 176.870 -0.066 0.000 1.153 20 L CA -2.034 52.762 54.840 -0.073 0.000 0.808 20 L CB 0.604 42.538 42.059 -0.208 0.000 1.126 20 L HN 0.514 nan 8.230 nan 0.000 0.460 21 P HA -0.000 nan 4.420 nan 0.000 0.271 21 P C -0.275 176.965 177.300 -0.101 0.000 1.244 21 P CA -0.231 62.515 63.100 -0.591 0.000 0.793 21 P CB 0.463 31.860 31.700 -0.505 0.000 0.984 22 D N 0.014 120.346 120.400 -0.114 0.000 2.310 22 D HA -0.108 4.532 4.640 0.002 0.000 0.212 22 D C 1.042 177.311 176.300 -0.051 0.000 0.965 22 D CA 0.856 54.836 54.000 -0.034 0.000 0.879 22 D CB -0.521 40.258 40.800 -0.035 0.000 0.921 22 D HN 0.477 nan 8.370 nan 0.000 0.510 23 N N 0.056 118.680 118.700 -0.126 0.000 2.485 23 N HA -0.143 4.598 4.740 0.002 0.000 0.199 23 N C -0.458 174.825 175.510 -0.378 0.000 1.236 23 N CA 0.068 52.973 53.050 -0.241 0.000 0.852 23 N CB -0.185 38.114 38.487 -0.315 0.000 1.018 23 N HN 0.153 nan 8.380 nan 0.000 0.457 24 Y N 1.368 121.622 120.300 -0.077 0.000 2.377 24 Y HA 0.492 5.043 4.550 0.001 0.000 0.339 24 Y C 0.467 176.340 175.900 -0.044 0.000 1.011 24 Y CA -1.232 56.832 58.100 -0.061 0.000 1.093 24 Y CB 1.452 39.886 38.460 -0.043 0.000 1.201 24 Y HN 0.005 nan 8.280 nan 0.000 0.455 25 I N 0.112 120.736 120.570 0.091 0.000 2.769 25 I HA 0.537 4.708 4.170 0.002 0.000 0.298 25 I C -0.124 176.013 176.117 0.034 0.000 1.128 25 I CA -0.914 60.411 61.300 0.042 0.000 1.031 25 I CB 1.259 39.244 38.000 -0.024 0.000 1.235 25 I HN 0.610 nan 8.210 nan 0.000 0.423 26 T N 1.759 116.346 114.554 0.055 0.000 2.726 26 T HA 0.294 4.645 4.350 0.002 0.000 0.294 26 T C 0.965 175.694 174.700 0.049 0.000 1.013 26 T CA -0.102 62.038 62.100 0.066 0.000 0.996 26 T CB 0.948 69.867 68.868 0.085 0.000 1.016 26 T HN 0.762 nan 8.240 nan 0.000 0.529 27 K N 0.395 120.857 120.400 0.104 0.000 2.097 27 K HA -0.097 4.224 4.320 0.002 0.000 0.206 27 K C 2.815 179.564 176.600 0.249 0.000 1.049 27 K CA 1.563 57.981 56.287 0.218 0.000 0.933 27 K CB -0.321 32.354 32.500 0.292 0.000 0.717 27 K HN 0.762 nan 8.250 nan 0.000 0.442 28 S N 1.098 116.895 115.700 0.161 0.000 2.387 28 S HA -0.133 4.338 4.470 0.002 0.000 0.226 28 S C 1.813 176.486 174.600 0.122 0.000 1.026 28 S CA 0.912 59.193 58.200 0.135 0.000 0.972 28 S CB -0.180 63.077 63.200 0.095 0.000 0.814 28 S HN 0.281 nan 8.310 nan 0.000 0.477 29 E N 1.909 122.167 120.200 0.096 0.000 2.072 29 E HA 0.002 4.352 4.350 0.002 0.000 0.191 29 E C 2.474 179.121 176.600 0.079 0.000 0.985 29 E CA 0.980 57.423 56.400 0.072 0.000 0.801 29 E CB -0.444 29.285 29.700 0.048 0.000 0.750 29 E HN 0.701 nan 8.360 nan 0.000 0.452 30 A N 1.284 124.150 122.820 0.078 0.000 1.902 30 A HA -0.273 4.048 4.320 0.002 0.000 0.217 30 A C 2.109 179.859 177.584 0.277 0.000 1.181 30 A CA 1.514 53.599 52.037 0.080 0.000 0.623 30 A CB -0.474 18.428 19.000 -0.164 0.000 0.818 30 A HN 0.175 nan 8.150 nan 0.000 0.443 31 Q N -0.916 119.087 119.800 0.339 0.000 2.084 31 Q HA -0.115 4.226 4.340 0.002 0.000 0.202 31 Q C 2.271 178.364 176.000 0.155 0.000 0.978 31 Q CA 1.329 57.293 55.803 0.268 0.000 0.844 31 Q CB -0.328 28.528 28.738 0.197 0.000 0.898 31 Q HN 0.669 nan 8.270 nan 0.000 0.426 32 A N 0.195 123.088 122.820 0.121 0.000 2.131 32 A HA -0.120 4.201 4.320 0.002 0.000 0.220 32 A C 1.666 179.296 177.584 0.078 0.000 1.158 32 A CA 0.935 53.022 52.037 0.082 0.000 0.665 32 A CB -0.335 18.705 19.000 0.067 0.000 0.795 32 A HN 0.372 nan 8.150 nan 0.000 0.460 33 L N -1.843 119.438 121.223 0.097 0.000 2.592 33 L HA 0.264 4.604 4.340 0.002 0.000 0.227 33 L C 1.568 178.497 176.870 0.100 0.000 1.127 33 L CA 0.529 55.418 54.840 0.082 0.000 0.884 33 L CB 0.056 42.155 42.059 0.067 0.000 1.065 33 L HN 0.548 nan 8.230 nan 0.000 0.457 34 G N -1.169 107.703 108.800 0.121 0.000 2.179 34 G HA2 -0.289 3.672 3.960 0.002 0.000 0.220 34 G HA3 -0.289 3.672 3.960 0.002 0.000 0.220 34 G C -0.136 174.861 174.900 0.163 0.000 0.990 34 G CA -0.415 44.751 45.100 0.110 0.000 0.646 34 G HN 0.268 nan 8.290 nan 0.000 0.517 35 W N 1.550 122.856 121.300 0.010 0.000 2.264 35 W HA 0.488 5.149 4.660 0.001 0.000 0.331 35 W C -0.142 176.388 176.519 0.018 0.000 1.364 35 W CA -0.079 57.272 57.345 0.009 0.000 1.253 35 W CB 0.802 30.265 29.460 0.005 0.000 1.215 35 W HN 0.332 nan 8.180 nan 0.000 0.561 36 V N 9.337 128.988 119.914 -0.438 0.000 2.385 36 V HA 0.269 4.389 4.120 0.002 0.000 0.277 36 V C 1.113 176.790 176.094 -0.695 0.000 1.012 36 V CA -0.247 61.739 62.300 -0.522 0.000 0.832 36 V CB 0.136 31.842 31.823 -0.194 0.000 1.028 36 V HN 0.901 nan 8.190 nan 0.000 0.436 37 A N 3.959 126.069 122.820 -1.183 0.000 1.909 37 A HA -0.255 4.066 4.320 0.002 0.000 0.221 37 A C 2.336 179.896 177.584 -0.040 0.000 1.223 37 A CA 2.893 54.556 52.037 -0.624 0.000 0.658 37 A CB -0.632 18.051 19.000 -0.528 0.000 0.831 37 A HN 1.159 nan 8.150 nan 0.000 0.462 38 S N -0.822 114.843 115.700 -0.057 0.000 2.500 38 S HA -0.094 4.377 4.470 0.002 0.000 0.239 38 S C 1.548 176.302 174.600 0.257 0.000 0.989 38 S CA 1.455 59.718 58.200 0.104 0.000 0.951 38 S CB -0.203 63.001 63.200 0.007 0.000 0.759 38 S HN 0.682 nan 8.310 nan 0.000 0.523 39 K N 0.540 121.019 120.400 0.132 0.000 2.308 39 K HA 0.260 4.580 4.320 0.002 0.000 0.197 39 K C 1.197 177.763 176.600 -0.057 0.000 1.049 39 K CA 0.391 56.736 56.287 0.097 0.000 0.991 39 K CB -0.188 32.322 32.500 0.015 0.000 0.836 39 K HN 0.468 nan 8.250 nan 0.000 0.500 40 G N 3.446 112.210 108.800 -0.060 0.000 2.246 40 G HA2 -0.237 3.724 3.960 0.002 0.000 0.273 40 G HA3 -0.237 3.724 3.960 0.002 0.000 0.273 40 G C 0.085 174.908 174.900 -0.129 0.000 1.055 40 G CA 0.622 45.507 45.100 -0.359 0.000 0.851 40 G HN 0.480 nan 8.290 nan 0.000 0.500 41 N N -0.362 118.401 118.700 0.106 0.000 2.235 41 N HA 0.193 4.934 4.740 0.002 0.000 0.209 41 N C 1.755 177.392 175.510 0.213 0.000 1.122 41 N CA 0.310 53.434 53.050 0.123 0.000 0.845 41 N CB 0.107 38.654 38.487 0.101 0.000 1.004 41 N HN 0.473 nan 8.380 nan 0.000 0.499 42 L N 1.179 122.572 121.223 0.284 0.000 2.021 42 L HA -0.125 4.216 4.340 0.002 0.000 0.215 42 L C 2.233 179.121 176.870 0.030 0.000 1.074 42 L CA 2.116 56.964 54.840 0.013 0.000 0.760 42 L CB -0.972 40.883 42.059 -0.340 0.000 0.889 42 L HN 0.281 nan 8.230 nan 0.000 0.433 43 A N -1.290 121.583 122.820 0.088 0.000 2.019 43 A HA -0.182 4.139 4.320 0.002 0.000 0.219 43 A C 1.953 179.542 177.584 0.008 0.000 1.164 43 A CA 1.735 53.792 52.037 0.033 0.000 0.644 43 A CB -0.677 18.316 19.000 -0.011 0.000 0.805 43 A HN 0.610 nan 8.150 nan 0.000 0.449 44 D N -0.164 120.250 120.400 0.024 0.000 2.137 44 D HA -0.089 4.552 4.640 0.002 0.000 0.202 44 D C 2.192 178.508 176.300 0.026 0.000 0.970 44 D CA 1.877 55.888 54.000 0.018 0.000 0.837 44 D CB -0.341 40.472 40.800 0.022 0.000 0.981 44 D HN 0.463 nan 8.370 nan 0.000 0.475 45 V N -1.323 118.621 119.914 0.049 0.000 2.788 45 V HA 0.339 4.460 4.120 0.002 0.000 0.251 45 V C 0.997 177.104 176.094 0.021 0.000 1.068 45 V CA 0.896 63.226 62.300 0.050 0.000 1.090 45 V CB -0.342 31.542 31.823 0.101 0.000 0.710 45 V HN 0.109 nan 8.190 nan 0.000 0.467 46 A N 0.578 123.396 122.820 -0.003 0.000 3.156 46 A HA 0.716 5.037 4.320 0.002 0.000 0.311 46 A C -2.925 174.636 177.584 -0.039 0.000 1.129 46 A CA -1.240 50.780 52.037 -0.028 0.000 0.809 46 A CB 0.243 19.211 19.000 -0.054 0.000 1.257 46 A HN 0.324 nan 8.150 nan 0.000 0.491 47 P HA 0.194 nan 4.420 nan 0.000 0.261 47 P C 1.308 178.573 177.300 -0.059 0.000 1.173 47 P CA 2.437 65.513 63.100 -0.041 0.000 0.760 47 P CB 0.661 32.339 31.700 -0.036 0.000 0.783 48 G N 1.342 110.100 108.800 -0.070 0.000 2.189 48 G HA2 -0.246 3.715 3.960 0.002 0.000 0.267 48 G HA3 -0.246 3.715 3.960 0.002 0.000 0.267 48 G C 0.212 175.037 174.900 -0.124 0.000 0.975 48 G CA 0.099 45.142 45.100 -0.095 0.000 0.644 48 G HN 0.480 nan 8.290 nan 0.000 0.537 49 K N 0.493 120.829 120.400 -0.106 0.000 2.087 49 K HA 0.751 5.072 4.320 0.002 0.000 0.255 49 K C -0.028 176.478 176.600 -0.156 0.000 0.988 49 K CA -0.236 55.954 56.287 -0.162 0.000 0.915 49 K CB 1.634 34.049 32.500 -0.142 0.000 1.043 49 K HN 0.171 nan 8.250 nan 0.000 0.457 50 S N 0.983 116.510 115.700 -0.289 0.000 2.549 50 S HA 0.461 4.932 4.470 0.002 0.000 0.280 50 S C -0.193 174.276 174.600 -0.219 0.000 1.109 50 S CA -0.853 57.177 58.200 -0.283 0.000 0.905 50 S CB 1.297 64.315 63.200 -0.304 0.000 1.081 50 S HN 0.308 nan 8.310 nan 0.000 0.477 51 I N 2.358 122.763 120.570 -0.275 0.000 2.588 51 I HA 0.541 4.712 4.170 0.002 0.000 0.283 51 I C 0.968 177.171 176.117 0.142 0.000 1.119 51 I CA 0.781 61.989 61.300 -0.153 0.000 1.419 51 I CB -0.035 37.802 38.000 -0.272 0.000 1.394 51 I HN 0.886 nan 8.210 nan 0.000 0.562 52 G N 2.507 111.416 108.800 0.181 0.000 2.377 52 G HA2 0.494 4.455 3.960 0.002 0.000 0.297 52 G HA3 0.494 4.455 3.960 0.002 0.000 0.297 52 G C -0.047 174.944 174.900 0.151 0.000 1.547 52 G CA 0.187 45.398 45.100 0.185 0.000 0.833 52 G HN 0.999 nan 8.290 nan 0.000 0.583 53 G N -0.258 108.645 108.800 0.173 0.000 2.238 53 G HA2 -0.194 3.767 3.960 0.002 0.000 0.217 53 G HA3 -0.194 3.767 3.960 0.002 0.000 0.217 53 G C 0.013 175.004 174.900 0.151 0.000 0.996 53 G CA 0.449 45.672 45.100 0.205 0.000 0.632 53 G HN 0.843 nan 8.290 nan 0.000 0.503 54 D N 0.669 121.149 120.400 0.134 0.000 2.362 54 D HA 0.399 5.040 4.640 0.002 0.000 0.242 54 D C 0.824 177.180 176.300 0.094 0.000 1.132 54 D CA -0.145 53.921 54.000 0.109 0.000 0.907 54 D CB 1.106 41.980 40.800 0.123 0.000 1.195 54 D HN 0.121 nan 8.370 nan 0.000 0.429 55 I N 1.564 122.174 120.570 0.067 0.000 2.710 55 I HA -0.096 4.075 4.170 0.002 0.000 0.286 55 I C 0.209 176.398 176.117 0.120 0.000 1.181 55 I CA 0.419 61.752 61.300 0.056 0.000 1.430 55 I CB -0.091 37.918 38.000 0.016 0.000 1.367 55 I HN 0.165 nan 8.210 nan 0.000 0.577 56 F N 5.738 125.678 119.950 -0.018 0.000 2.388 56 F HA 0.311 4.839 4.527 0.001 0.000 0.358 56 F C 1.211 176.989 175.800 -0.036 0.000 1.122 56 F CA -0.124 57.860 58.000 -0.026 0.000 1.056 56 F CB 1.179 40.172 39.000 -0.012 0.000 1.155 56 F HN 0.484 nan 8.300 nan 0.000 0.461 57 S N 3.813 119.146 115.700 -0.611 0.000 2.561 57 S HA -0.102 4.369 4.470 0.002 0.000 0.225 57 S C 0.515 174.744 174.600 -0.619 0.000 0.977 57 S CA 0.476 58.387 58.200 -0.481 0.000 0.926 57 S CB -0.775 62.215 63.200 -0.350 0.000 0.769 57 S HN 0.770 nan 8.310 nan 0.000 0.533 58 N N 1.634 119.594 118.700 -1.233 0.000 2.688 58 N HA -0.199 4.542 4.740 0.002 0.000 0.258 58 N C 0.503 175.739 175.510 -0.457 0.000 1.016 58 N CA 0.258 52.841 53.050 -0.778 0.000 0.747 58 N CB -0.938 37.291 38.487 -0.430 0.000 0.895 58 N HN 0.446 nan 8.380 nan 0.000 0.543 59 R N 0.120 120.337 120.500 -0.472 0.000 2.189 59 R HA -0.022 4.319 4.340 0.002 0.000 0.223 59 R C 0.914 177.114 176.300 -0.165 0.000 1.092 59 R CA 1.117 57.052 56.100 -0.275 0.000 0.989 59 R CB 0.095 30.235 30.300 -0.268 0.000 0.876 59 R HN 0.379 nan 8.270 nan 0.000 0.457 60 E N -0.528 119.595 120.200 -0.128 0.000 2.474 60 E HA 0.076 4.427 4.350 0.002 0.000 0.195 60 E C 0.839 177.402 176.600 -0.061 0.000 1.039 60 E CA 0.479 56.846 56.400 -0.054 0.000 0.881 60 E CB 0.907 30.621 29.700 0.024 0.000 0.970 60 E HN 0.443 nan 8.360 nan 0.000 0.486 61 G N 2.504 111.235 108.800 -0.116 0.000 2.225 61 G HA2 -0.373 3.588 3.960 0.002 0.000 0.267 61 G HA3 -0.373 3.588 3.960 0.002 0.000 0.267 61 G C 0.944 175.770 174.900 -0.123 0.000 1.024 61 G CA 1.069 46.098 45.100 -0.118 0.000 0.784 61 G HN 0.298 nan 8.290 nan 0.000 0.507 62 K N -1.032 119.279 120.400 -0.148 0.000 2.167 62 K HA 0.239 4.559 4.320 0.002 0.000 0.203 62 K C 1.377 177.758 176.600 -0.365 0.000 1.052 62 K CA 0.481 56.681 56.287 -0.144 0.000 0.956 62 K CB 0.101 32.640 32.500 0.065 0.000 0.735 62 K HN 0.480 nan 8.250 nan 0.000 0.451 63 L N 2.756 123.603 121.223 -0.627 0.000 2.379 63 L HA 0.249 4.590 4.340 0.002 0.000 0.269 63 L C -2.124 174.518 176.870 -0.380 0.000 1.084 63 L CA -2.455 51.863 54.840 -0.871 0.000 0.802 63 L CB 0.455 41.524 42.059 -1.649 0.000 1.175 63 L HN -0.066 nan 8.230 nan 0.000 0.448 64 P HA 0.018 nan 4.420 nan 0.000 0.260 64 P C -0.237 177.215 177.300 0.254 0.000 1.207 64 P CA 0.029 63.192 63.100 0.106 0.000 0.780 64 P CB 0.401 32.221 31.700 0.201 0.000 0.789 65 G N 3.196 112.081 108.800 0.141 0.000 2.367 65 G HA2 0.527 4.488 3.960 0.002 0.000 0.314 65 G HA3 0.527 4.488 3.960 0.002 0.000 0.314 65 G C -0.896 174.046 174.900 0.070 0.000 1.130 65 G CA -0.470 44.719 45.100 0.148 0.000 0.864 65 G HN 0.559 nan 8.290 nan 0.000 0.486 66 K N 0.838 121.256 120.400 0.030 0.000 2.542 66 K HA 0.373 4.693 4.320 0.002 0.000 0.259 66 K C -0.355 176.221 176.600 -0.039 0.000 0.932 66 K CA -0.616 55.664 56.287 -0.012 0.000 0.820 66 K CB 1.591 34.074 32.500 -0.028 0.000 1.345 66 K HN 0.456 nan 8.250 nan 0.000 0.432 67 S N 1.291 116.970 115.700 -0.034 0.000 2.575 67 S HA 0.242 4.712 4.470 0.002 0.000 0.295 67 S C 1.081 175.643 174.600 -0.063 0.000 1.267 67 S CA 1.032 59.207 58.200 -0.042 0.000 1.074 67 S CB 0.490 63.671 63.200 -0.032 0.000 0.829 67 S HN 0.988 nan 8.310 nan 0.000 0.497 68 G N 2.642 111.398 108.800 -0.075 0.000 2.195 68 G HA2 -0.261 3.699 3.960 0.002 0.000 0.246 68 G HA3 -0.261 3.699 3.960 0.002 0.000 0.246 68 G C 0.096 174.906 174.900 -0.150 0.000 0.984 68 G CA 0.118 45.160 45.100 -0.096 0.000 0.633 68 G HN 0.765 nan 8.290 nan 0.000 0.525 69 R N 1.118 121.512 120.500 -0.176 0.000 2.265 69 R HA 0.575 4.916 4.340 0.002 0.000 0.319 69 R C -0.017 176.094 176.300 -0.316 0.000 1.006 69 R CA 0.452 56.370 56.100 -0.302 0.000 0.880 69 R CB 0.833 30.925 30.300 -0.347 0.000 1.077 69 R HN 0.291 nan 8.270 nan 0.000 0.454 70 T N 2.204 116.529 114.554 -0.381 0.000 2.888 70 T HA 0.472 4.823 4.350 0.002 0.000 0.284 70 T C -1.019 173.438 174.700 -0.406 0.000 1.017 70 T CA -0.605 61.330 62.100 -0.275 0.000 1.022 70 T CB 0.712 69.473 68.868 -0.177 0.000 1.013 70 T HN 0.589 nan 8.240 nan 0.000 0.465 71 W N 2.040 123.246 121.300 -0.156 0.000 2.639 71 W HA 0.749 5.410 4.660 0.002 0.000 0.347 71 W C 0.616 177.019 176.519 -0.194 0.000 1.067 71 W CA -0.972 56.272 57.345 -0.168 0.000 1.218 71 W CB 1.684 31.151 29.460 0.012 0.000 1.393 71 W HN 0.594 nan 8.180 nan 0.000 0.557 72 R N 1.119 121.525 120.500 -0.157 0.000 2.836 72 R HA 0.472 4.813 4.340 0.002 0.000 0.269 72 R C -0.839 175.317 176.300 -0.240 0.000 1.010 72 R CA -1.143 54.776 56.100 -0.303 0.000 0.930 72 R CB 2.676 32.555 30.300 -0.702 0.000 1.218 72 R HN 0.631 nan 8.270 nan 0.000 0.473 73 E N 0.418 120.637 120.200 0.032 0.000 2.392 73 E HA 0.835 5.186 4.350 0.002 0.000 0.269 73 E C -1.617 175.124 176.600 0.235 0.000 0.924 73 E CA -1.249 55.239 56.400 0.145 0.000 0.784 73 E CB 2.313 32.096 29.700 0.139 0.000 1.292 73 E HN 0.565 nan 8.360 nan 0.000 0.447 74 A N 1.557 124.497 122.820 0.200 0.000 2.547 74 A HA 0.450 4.771 4.320 0.002 0.000 0.297 74 A C -1.676 175.995 177.584 0.145 0.000 1.056 74 A CA -0.938 51.163 52.037 0.107 0.000 0.688 74 A CB 1.494 20.374 19.000 -0.200 0.000 1.282 74 A HN 0.622 nan 8.150 nan 0.000 0.400 75 D N 1.175 121.704 120.400 0.215 0.000 2.382 75 D HA 0.480 5.121 4.640 0.002 0.000 0.245 75 D C -0.053 176.352 176.300 0.175 0.000 1.120 75 D CA 0.577 54.678 54.000 0.168 0.000 0.890 75 D CB 0.649 41.504 40.800 0.092 0.000 1.201 75 D HN 0.298 nan 8.370 nan 0.000 0.433 76 I N 2.498 123.079 120.570 0.019 0.000 2.569 76 I HA 0.203 4.374 4.170 0.002 0.000 0.296 76 I C 0.341 176.375 176.117 -0.137 0.000 1.028 76 I CA -0.593 60.608 61.300 -0.166 0.000 1.082 76 I CB 1.603 39.207 38.000 -0.660 0.000 1.264 76 I HN 0.373 nan 8.210 nan 0.000 0.429 77 N N 2.732 121.351 118.700 -0.136 0.000 2.800 77 N HA -0.290 4.450 4.740 0.002 0.000 0.250 77 N C -0.527 174.973 175.510 -0.017 0.000 1.078 77 N CA 0.791 53.790 53.050 -0.086 0.000 0.804 77 N CB -1.699 36.735 38.487 -0.088 0.000 1.135 77 N HN 0.660 nan 8.380 nan 0.000 0.565 78 Y N 1.058 121.304 120.300 -0.090 0.000 2.308 78 Y HA 0.479 5.030 4.550 0.001 0.000 0.329 78 Y C 1.766 177.605 175.900 -0.101 0.000 1.111 78 Y CA 0.879 58.934 58.100 -0.076 0.000 1.179 78 Y CB 0.934 39.353 38.460 -0.068 0.000 1.201 78 Y HN 0.168 nan 8.280 nan 0.000 0.483 79 T N -0.430 113.568 114.554 -0.927 0.000 3.221 79 T HA 0.368 4.719 4.350 0.002 0.000 0.250 79 T C 0.038 174.192 174.700 -0.911 0.000 0.988 79 T CA 0.493 62.200 62.100 -0.655 0.000 1.163 79 T CB -0.361 68.287 68.868 -0.368 0.000 1.098 79 T HN 0.682 nan 8.240 nan 0.000 0.422 80 S N -0.688 114.408 115.700 -1.006 0.000 2.615 80 S HA 0.704 5.175 4.470 0.002 0.000 0.269 80 S C 0.341 174.747 174.600 -0.323 0.000 1.161 80 S CA -0.119 57.741 58.200 -0.567 0.000 0.817 80 S CB 1.208 64.255 63.200 -0.255 0.000 1.131 80 S HN 1.801 nan 8.310 nan 0.000 0.467 81 G N 0.586 109.342 108.800 -0.074 0.000 2.499 81 G HA2 -0.034 3.927 3.960 0.002 0.000 0.232 81 G HA3 -0.034 3.927 3.960 0.002 0.000 0.232 81 G C -0.761 174.129 174.900 -0.016 0.000 1.251 81 G CA -0.245 44.772 45.100 -0.138 0.000 0.917 81 G HN 1.088 nan 8.290 nan 0.000 0.580 82 F N 2.049 122.138 119.950 0.233 0.000 2.410 82 F HA 0.599 5.127 4.527 0.002 0.000 0.334 82 F C 1.715 177.704 175.800 0.315 0.000 1.134 82 F CA -0.177 57.969 58.000 0.244 0.000 1.227 82 F CB 0.658 39.741 39.000 0.139 0.000 1.194 82 F HN 0.455 nan 8.300 nan 0.000 0.571 83 R N 1.580 122.344 120.500 0.441 0.000 2.694 83 R HA 0.120 4.461 4.340 0.002 0.000 0.268 83 R C 0.104 176.548 176.300 0.241 0.000 1.061 83 R CA -0.455 55.820 56.100 0.291 0.000 1.133 83 R CB 0.250 30.646 30.300 0.159 0.000 1.020 83 R HN 0.724 nan 8.270 nan 0.000 0.475 84 N N -0.708 118.118 118.700 0.210 0.000 2.514 84 N HA 0.029 4.770 4.740 0.002 0.000 0.299 84 N C 0.090 175.629 175.510 0.048 0.000 1.292 84 N CA -0.614 52.506 53.050 0.117 0.000 0.963 84 N CB 0.300 38.857 38.487 0.116 0.000 1.124 84 N HN 0.451 nan 8.380 nan 0.000 0.580 85 S N -2.974 112.735 115.700 0.015 0.000 2.575 85 S HA 0.232 4.703 4.470 0.002 0.000 0.237 85 S C -0.865 173.741 174.600 0.011 0.000 0.975 85 S CA -0.686 57.509 58.200 -0.009 0.000 0.960 85 S CB -0.648 62.529 63.200 -0.037 0.000 0.822 85 S HN 0.464 nan 8.310 nan 0.000 0.472 86 D N 2.408 122.836 120.400 0.047 0.000 2.217 86 D HA 0.521 5.162 4.640 0.002 0.000 0.243 86 D C -0.050 176.290 176.300 0.067 0.000 1.054 86 D CA -0.313 53.744 54.000 0.095 0.000 0.838 86 D CB 1.180 42.038 40.800 0.097 0.000 1.162 86 D HN 0.168 nan 8.370 nan 0.000 0.472 87 R N 1.451 122.027 120.500 0.127 0.000 2.668 87 R HA 0.475 4.816 4.340 0.002 0.000 0.272 87 R C -0.857 175.624 176.300 0.301 0.000 1.019 87 R CA -0.857 55.320 56.100 0.128 0.000 0.894 87 R CB 2.416 32.716 30.300 0.000 0.000 1.228 87 R HN 0.406 nan 8.270 nan 0.000 0.460 88 I N 3.384 124.118 120.570 0.273 0.000 2.412 88 I HA 0.383 4.554 4.170 0.002 0.000 0.296 88 I C -1.212 175.081 176.117 0.294 0.000 0.987 88 I CA -1.013 60.497 61.300 0.349 0.000 1.180 88 I CB 1.449 39.634 38.000 0.309 0.000 1.340 88 I HN 0.349 nan 8.210 nan 0.000 0.455 89 L N 9.048 130.448 121.223 0.296 0.000 2.333 89 L HA 0.447 4.788 4.340 0.002 0.000 0.280 89 L C -0.852 176.336 176.870 0.531 0.000 1.004 89 L CA -0.684 54.289 54.840 0.221 0.000 0.820 89 L CB 1.026 42.975 42.059 -0.183 0.000 1.247 89 L HN 0.529 nan 8.230 nan 0.000 0.416 90 Y N 0.283 120.809 120.300 0.377 0.000 2.477 90 Y HA 0.785 5.336 4.550 0.001 0.000 0.347 90 Y C 0.041 175.995 175.900 0.090 0.000 0.981 90 Y CA -1.448 56.847 58.100 0.326 0.000 1.033 90 Y CB 1.346 39.956 38.460 0.251 0.000 1.245 90 Y HN 0.574 nan 8.280 nan 0.000 0.455 91 S N 0.304 115.780 115.700 -0.373 0.000 2.747 91 S HA 0.387 4.858 4.470 0.002 0.000 0.300 91 S C 0.800 174.844 174.600 -0.928 0.000 1.121 91 S CA -0.169 57.419 58.200 -1.021 0.000 0.995 91 S CB 1.193 63.335 63.200 -1.762 0.000 1.113 91 S HN 0.998 nan 8.310 nan 0.000 0.547 92 S N 0.299 115.459 115.700 -0.900 0.000 2.399 92 S HA -0.148 4.323 4.470 0.002 0.000 0.231 92 S C 0.832 174.758 174.600 -1.125 0.000 1.022 92 S CA 1.165 58.821 58.200 -0.906 0.000 0.983 92 S CB -0.891 61.976 63.200 -0.555 0.000 0.803 92 S HN 0.895 nan 8.310 nan 0.000 0.480 93 D N -0.713 119.191 120.400 -0.827 0.000 2.358 93 D HA 0.064 4.705 4.640 0.002 0.000 0.224 93 D C -0.371 175.708 176.300 -0.368 0.000 1.123 93 D CA -0.669 53.002 54.000 -0.547 0.000 0.833 93 D CB -1.376 39.262 40.800 -0.270 0.000 0.946 93 D HN 0.655 nan 8.370 nan 0.000 0.505 94 W N 0.090 121.306 121.300 -0.141 0.000 4.706 94 W HA -0.223 4.438 4.660 0.001 0.000 0.366 94 W C -0.544 175.993 176.519 0.029 0.000 1.382 94 W CA -0.466 56.856 57.345 -0.039 0.000 0.832 94 W CB -2.374 27.069 29.460 -0.029 0.000 2.504 94 W HN 0.056 nan 8.180 nan 0.000 1.403 95 L N 1.997 123.279 121.223 0.098 0.000 2.326 95 L HA 0.478 4.819 4.340 0.002 0.000 0.278 95 L C 0.854 177.982 176.870 0.430 0.000 1.092 95 L CA -0.853 54.137 54.840 0.250 0.000 0.810 95 L CB 0.418 42.662 42.059 0.308 0.000 1.153 95 L HN -0.106 nan 8.230 nan 0.000 0.439 96 I N 2.930 123.729 120.570 0.381 0.000 2.436 96 I HA 0.411 4.582 4.170 0.002 0.000 0.289 96 I C -0.649 175.644 176.117 0.293 0.000 1.010 96 I CA -0.525 61.019 61.300 0.406 0.000 1.098 96 I CB 1.441 39.604 38.000 0.272 0.000 1.266 96 I HN 0.418 nan 8.210 nan 0.000 0.434 97 Y N 4.367 124.802 120.300 0.224 0.000 2.605 97 Y HA 0.605 5.156 4.550 0.001 0.000 0.343 97 Y C 0.060 176.041 175.900 0.135 0.000 1.036 97 Y CA -0.945 57.230 58.100 0.125 0.000 1.065 97 Y CB 2.202 40.673 38.460 0.018 0.000 1.288 97 Y HN 0.496 nan 8.280 nan 0.000 0.481 98 K N -0.717 119.835 120.400 0.254 0.000 2.482 98 K HA 0.850 5.170 4.320 0.002 0.000 0.257 98 K C -1.515 175.135 176.600 0.084 0.000 0.969 98 K CA -0.893 55.465 56.287 0.117 0.000 0.842 98 K CB 2.555 34.836 32.500 -0.365 0.000 1.359 98 K HN 0.569 nan 8.250 nan 0.000 0.441 99 T N -0.239 114.326 114.554 0.019 0.000 2.933 99 T HA 0.367 4.718 4.350 0.002 0.000 0.305 99 T C -0.288 174.374 174.700 -0.063 0.000 1.092 99 T CA -0.247 61.749 62.100 -0.174 0.000 1.008 99 T CB 1.616 70.200 68.868 -0.474 0.000 1.102 99 T HN 0.810 nan 8.240 nan 0.000 0.469 100 T N -0.511 113.989 114.554 -0.089 0.000 3.058 100 T HA 0.247 4.598 4.350 0.002 0.000 0.278 100 T C 0.082 174.763 174.700 -0.030 0.000 0.974 100 T CA 0.031 62.141 62.100 0.017 0.000 0.893 100 T CB -0.052 68.844 68.868 0.048 0.000 1.138 100 T HN 0.619 nan 8.240 nan 0.000 0.529 101 D N 0.328 120.670 120.400 -0.097 0.000 2.891 101 D HA 0.125 4.766 4.640 0.002 0.000 0.312 101 D C 0.163 176.454 176.300 -0.016 0.000 1.354 101 D CA -0.732 53.235 54.000 -0.055 0.000 0.838 101 D CB -1.331 39.428 40.800 -0.067 0.000 1.117 101 D HN 0.539 nan 8.370 nan 0.000 0.473 102 H N 0.788 119.732 119.070 -0.211 0.000 2.677 102 H HA -0.301 4.256 4.556 0.001 0.000 0.321 102 H C -0.487 174.792 175.328 -0.081 0.000 1.171 102 H CA 0.685 56.604 56.048 -0.214 0.000 1.139 102 H CB -1.210 28.566 29.762 0.022 0.000 1.515 102 H HN 0.457 nan 8.280 nan 0.000 0.423 103 Y N -3.048 117.136 120.300 -0.193 0.000 4.798 103 Y HA -0.421 4.129 4.550 0.001 0.000 0.237 103 Y C 1.742 177.403 175.900 -0.398 0.000 1.017 103 Y CA 1.350 59.223 58.100 -0.378 0.000 2.010 103 Y CB -1.996 36.458 38.460 -0.010 0.000 1.582 103 Y HN 0.524 nan 8.280 nan 0.000 0.621 104 Q N 0.415 120.102 119.800 -0.189 0.000 2.016 104 Q HA -0.053 4.288 4.340 0.002 0.000 0.200 104 Q C 1.237 177.125 176.000 -0.187 0.000 0.978 104 Q CA 1.784 57.523 55.803 -0.107 0.000 0.833 104 Q CB 0.075 28.780 28.738 -0.056 0.000 0.895 104 Q HN 0.637 nan 8.270 nan 0.000 0.427 105 T N -2.388 111.957 114.554 -0.349 0.000 2.906 105 T HA 0.643 4.994 4.350 0.002 0.000 0.295 105 T C -0.903 173.470 174.700 -0.544 0.000 1.075 105 T CA -0.870 61.071 62.100 -0.265 0.000 1.005 105 T CB 1.395 70.205 68.868 -0.096 0.000 1.136 105 T HN -0.002 nan 8.240 nan 0.000 0.498 106 F N -0.240 119.727 119.950 0.028 0.000 2.588 106 F HA 0.690 5.218 4.527 0.001 0.000 0.314 106 F C 0.273 176.133 175.800 0.100 0.000 1.069 106 F CA -0.794 57.241 58.000 0.058 0.000 0.931 106 F CB 2.906 41.941 39.000 0.058 0.000 1.260 106 F HN 0.631 nan 8.300 nan 0.000 0.465 107 T N 1.255 115.969 114.554 0.266 0.000 2.848 107 T HA 0.270 4.621 4.350 0.002 0.000 0.285 107 T C -0.854 173.827 174.700 -0.031 0.000 0.995 107 T CA -0.928 61.226 62.100 0.091 0.000 0.970 107 T CB 1.591 70.435 68.868 -0.039 0.000 0.976 107 T HN 0.469 nan 8.240 nan 0.000 0.441 108 K N 3.440 123.675 120.400 -0.275 0.000 2.339 108 K HA 0.332 4.653 4.320 0.002 0.000 0.286 108 K C 0.912 177.326 176.600 -0.310 0.000 1.050 108 K CA -0.297 55.565 56.287 -0.707 0.000 0.956 108 K CB 0.187 32.225 32.500 -0.769 0.000 0.990 108 K HN 0.703 nan 8.250 nan 0.000 0.475 109 I N 0.544 120.979 120.570 -0.224 0.000 4.227 109 I HA 0.291 4.462 4.170 0.002 0.000 0.334 109 I C 0.127 176.216 176.117 -0.046 0.000 1.341 109 I CA -0.634 60.608 61.300 -0.098 0.000 1.123 109 I CB 0.288 38.257 38.000 -0.051 0.000 1.097 109 I HN 0.314 nan 8.210 nan 0.000 0.399 110 R N 0.000 120.470 120.500 -0.050 0.000 2.786 110 R HA 0.000 4.341 4.340 0.002 0.000 0.208 110 R CA 0.000 56.106 56.100 0.010 0.000 0.921 110 R CB 0.000 30.343 30.300 0.072 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535