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 1bse_1_A DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRIVYSS 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 62.240 62.300 -0.100 0.000 1.235 3 V CB 0.000 31.744 31.823 -0.132 0.000 1.184 4 I N 4.494 124.996 120.570 -0.113 0.000 2.291 4 I HA 0.550 4.720 4.170 0.000 0.000 0.290 4 I C 0.202 176.291 176.117 -0.047 0.000 1.050 4 I CA -0.082 61.163 61.300 -0.091 0.000 1.245 4 I CB 1.131 39.044 38.000 -0.145 0.000 1.405 4 I HN 0.896 nan 8.210 nan 0.000 0.478 5 N N 3.326 122.001 118.700 -0.042 0.000 2.453 5 N HA 0.024 4.764 4.740 0.000 0.000 0.267 5 N C -0.305 175.157 175.510 -0.080 0.000 1.482 5 N CA -0.463 52.577 53.050 -0.018 0.000 0.841 5 N CB 0.160 38.592 38.487 -0.091 0.000 1.408 5 N HN 0.473 nan 8.380 nan 0.000 0.490 6 T N -3.346 111.164 114.554 -0.072 0.000 2.945 6 T HA 0.498 4.848 4.350 0.000 0.000 0.286 6 T C 0.947 175.607 174.700 -0.067 0.000 1.025 6 T CA -0.572 61.475 62.100 -0.088 0.000 1.039 6 T CB 0.804 69.672 68.868 0.001 0.000 1.068 6 T HN -0.142 nan 8.240 nan 0.000 0.497 7 F N 0.952 120.920 119.950 0.031 0.000 2.063 7 F HA -0.105 4.422 4.527 0.001 0.000 0.298 7 F C 2.337 178.155 175.800 0.030 0.000 1.109 7 F CA 1.841 59.861 58.000 0.032 0.000 1.212 7 F CB -0.527 38.489 39.000 0.026 0.000 0.973 7 F HN 0.602 nan 8.300 nan 0.000 0.480 8 D N -0.638 119.890 120.400 0.214 0.000 2.149 8 D HA -0.066 4.574 4.640 0.000 0.000 0.201 8 D C 2.514 178.867 176.300 0.089 0.000 0.972 8 D CA 1.384 55.461 54.000 0.129 0.000 0.835 8 D CB -0.834 40.026 40.800 0.100 0.000 0.966 8 D HN 0.336 nan 8.370 nan 0.000 0.476 9 G N 0.613 109.452 108.800 0.066 0.000 2.402 9 G HA2 -0.160 3.800 3.960 0.000 0.000 0.216 9 G HA3 -0.160 3.800 3.960 0.000 0.000 0.216 9 G C 1.844 176.766 174.900 0.037 0.000 1.162 9 G CA 0.556 45.681 45.100 0.041 0.000 0.777 9 G HN 0.211 nan 8.290 nan 0.000 0.539 10 V N 1.391 121.316 119.914 0.018 0.000 2.346 10 V HA -0.005 4.115 4.120 0.000 0.000 0.244 10 V C 3.302 179.413 176.094 0.027 0.000 1.037 10 V CA 1.706 63.990 62.300 -0.025 0.000 1.029 10 V CB -0.772 31.001 31.823 -0.084 0.000 0.663 10 V HN 0.450 nan 8.190 nan 0.000 0.454 11 A N 0.289 123.156 122.820 0.078 0.000 1.884 11 A HA -0.329 3.991 4.320 0.000 0.000 0.219 11 A C 1.989 179.630 177.584 0.094 0.000 1.197 11 A CA 2.485 54.587 52.037 0.108 0.000 0.637 11 A CB -0.779 18.303 19.000 0.136 0.000 0.827 11 A HN 0.546 nan 8.150 nan 0.000 0.450 12 D N -2.065 118.385 120.400 0.084 0.000 2.097 12 D HA -0.134 4.506 4.640 0.000 0.000 0.197 12 D C 1.742 178.082 176.300 0.067 0.000 0.984 12 D CA 1.523 55.565 54.000 0.070 0.000 0.826 12 D CB -0.531 40.310 40.800 0.067 0.000 0.973 12 D HN 0.583 nan 8.370 nan 0.000 0.460 13 Y N 1.381 121.618 120.300 -0.106 0.000 2.114 13 Y HA -0.201 4.349 4.550 0.001 0.000 0.282 13 Y C 2.314 178.098 175.900 -0.194 0.000 1.165 13 Y CA 1.368 59.299 58.100 -0.282 0.000 1.148 13 Y CB -0.462 37.761 38.460 -0.396 0.000 0.972 13 Y HN -0.078 nan 8.280 nan 0.000 0.504 14 L N -0.127 121.137 121.223 0.069 0.000 2.081 14 L HA -0.314 4.026 4.340 0.000 0.000 0.212 14 L C 2.363 179.120 176.870 -0.187 0.000 1.080 14 L CA 1.789 56.625 54.840 -0.005 0.000 0.754 14 L CB -0.438 41.648 42.059 0.043 0.000 0.893 14 L HN 0.385 nan 8.230 nan 0.000 0.433 15 Q N -1.677 118.062 119.800 -0.103 0.000 2.389 15 Q HA -0.067 4.274 4.340 0.000 0.000 0.204 15 Q C 1.845 177.605 176.000 -0.399 0.000 0.944 15 Q CA 1.231 56.945 55.803 -0.149 0.000 0.908 15 Q CB 0.272 29.042 28.738 0.053 0.000 1.002 15 Q HN 0.521 nan 8.270 nan 0.000 0.493 16 T N -0.159 114.167 114.554 -0.379 0.000 2.837 16 T HA -0.053 4.298 4.350 0.000 0.000 0.242 16 T C 1.158 175.306 174.700 -0.919 0.000 1.044 16 T CA 0.834 62.648 62.100 -0.477 0.000 1.202 16 T CB -0.325 68.459 68.868 -0.139 0.000 0.905 16 T HN 0.218 nan 8.240 nan 0.000 0.413 17 Y N 1.097 120.841 120.300 -0.927 0.000 2.544 17 Y HA 0.155 4.705 4.550 0.000 0.000 0.286 17 Y C 0.964 176.452 175.900 -0.687 0.000 1.141 17 Y CA -0.332 57.295 58.100 -0.789 0.000 1.299 17 Y CB -1.040 36.913 38.460 -0.845 0.000 1.030 17 Y HN 0.384 nan 8.280 nan 0.000 0.543 18 H N -0.386 118.411 119.070 -0.455 0.000 2.820 18 H HA -0.186 4.370 4.556 0.000 0.000 0.295 18 H C 0.362 175.625 175.328 -0.109 0.000 1.187 18 H CA 1.223 56.825 56.048 -0.744 0.000 1.144 18 H CB -1.242 28.167 29.762 -0.588 0.000 1.354 18 H HN 0.386 nan 8.280 nan 0.000 0.395 19 K N 0.164 120.604 120.400 0.067 0.000 2.579 19 K HA 0.442 4.762 4.320 0.000 0.000 0.284 19 K C -0.720 176.022 176.600 0.236 0.000 0.990 19 K CA -0.746 55.668 56.287 0.212 0.000 0.880 19 K CB 2.141 34.766 32.500 0.209 0.000 1.488 19 K HN 0.066 nan 8.250 nan 0.000 0.425 20 L N 2.375 123.657 121.223 0.098 0.000 2.439 20 L HA 0.380 4.720 4.340 0.000 0.000 0.261 20 L C -1.913 174.837 176.870 -0.200 0.000 1.153 20 L CA -2.044 52.717 54.840 -0.132 0.000 0.808 20 L CB 1.059 42.971 42.059 -0.244 0.000 1.126 20 L HN 0.553 nan 8.230 nan 0.000 0.460 21 P HA 0.085 nan 4.420 nan 0.000 0.271 21 P C -0.042 177.189 177.300 -0.116 0.000 1.233 21 P CA 0.089 62.779 63.100 -0.682 0.000 0.789 21 P CB 0.372 31.648 31.700 -0.706 0.000 0.951 22 D N 0.540 120.874 120.400 -0.110 0.000 2.363 22 D HA -0.099 4.541 4.640 0.000 0.000 0.226 22 D C 0.922 177.193 176.300 -0.048 0.000 1.020 22 D CA 0.416 54.397 54.000 -0.031 0.000 0.892 22 D CB -0.839 39.949 40.800 -0.020 0.000 0.900 22 D HN 0.472 nan 8.370 nan 0.000 0.531 23 N N -0.784 117.853 118.700 -0.104 0.000 2.383 23 N HA 0.050 4.791 4.740 0.000 0.000 0.192 23 N C -0.765 174.530 175.510 -0.358 0.000 1.141 23 N CA -0.234 52.682 53.050 -0.223 0.000 0.851 23 N CB -0.224 38.081 38.487 -0.304 0.000 0.976 23 N HN 0.444 nan 8.380 nan 0.000 0.465 24 Y N 1.203 121.441 120.300 -0.103 0.000 2.361 24 Y HA 0.551 5.101 4.550 0.001 0.000 0.332 24 Y C 0.592 176.454 175.900 -0.063 0.000 1.101 24 Y CA -1.027 57.020 58.100 -0.087 0.000 1.137 24 Y CB 1.398 39.815 38.460 -0.072 0.000 1.207 24 Y HN -0.046 nan 8.280 nan 0.000 0.463 25 I N -1.003 119.605 120.570 0.062 0.000 2.802 25 I HA 0.632 4.802 4.170 0.000 0.000 0.298 25 I C -0.216 175.921 176.117 0.034 0.000 1.176 25 I CA -1.178 60.139 61.300 0.027 0.000 1.025 25 I CB 2.152 40.132 38.000 -0.033 0.000 1.243 25 I HN 0.536 nan 8.210 nan 0.000 0.424 26 T N 0.118 114.704 114.554 0.054 0.000 2.788 26 T HA 0.343 4.694 4.350 0.000 0.000 0.287 26 T C 0.772 175.502 174.700 0.051 0.000 1.007 26 T CA -0.410 61.730 62.100 0.066 0.000 1.005 26 T CB 1.319 70.237 68.868 0.084 0.000 1.012 26 T HN 0.788 nan 8.240 nan 0.000 0.530 27 K N 0.379 120.834 120.400 0.092 0.000 2.002 27 K HA -0.127 4.193 4.320 0.000 0.000 0.209 27 K C 2.801 179.537 176.600 0.226 0.000 1.048 27 K CA 1.695 58.091 56.287 0.181 0.000 0.930 27 K CB -0.478 32.181 32.500 0.266 0.000 0.714 27 K HN 0.770 nan 8.250 nan 0.000 0.438 28 S N 1.137 116.931 115.700 0.156 0.000 2.399 28 S HA -0.172 4.298 4.470 0.000 0.000 0.231 28 S C 1.706 176.375 174.600 0.115 0.000 1.022 28 S CA 1.247 59.525 58.200 0.129 0.000 0.983 28 S CB -0.239 63.018 63.200 0.094 0.000 0.803 28 S HN 0.297 nan 8.310 nan 0.000 0.480 29 E N 1.711 121.969 120.200 0.096 0.000 2.072 29 E HA -0.025 4.325 4.350 0.000 0.000 0.191 29 E C 2.535 179.186 176.600 0.084 0.000 0.985 29 E CA 1.064 57.508 56.400 0.073 0.000 0.801 29 E CB -0.480 29.250 29.700 0.050 0.000 0.750 29 E HN 0.718 nan 8.360 nan 0.000 0.452 30 A N 1.370 124.249 122.820 0.098 0.000 1.877 30 A HA -0.270 4.051 4.320 0.000 0.000 0.216 30 A C 2.124 179.878 177.584 0.282 0.000 1.186 30 A CA 1.623 53.737 52.037 0.128 0.000 0.620 30 A CB -0.534 18.447 19.000 -0.032 0.000 0.822 30 A HN 0.132 nan 8.150 nan 0.000 0.443 31 Q N -0.681 119.311 119.800 0.320 0.000 2.124 31 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 31 Q C 2.342 178.417 176.000 0.124 0.000 0.977 31 Q CA 1.582 57.516 55.803 0.217 0.000 0.850 31 Q CB -0.421 28.402 28.738 0.141 0.000 0.901 31 Q HN 0.692 nan 8.270 nan 0.000 0.429 32 A N 0.451 123.335 122.820 0.107 0.000 1.908 32 A HA -0.167 4.153 4.320 0.000 0.000 0.218 32 A C 1.855 179.480 177.584 0.068 0.000 1.181 32 A CA 1.156 53.236 52.037 0.071 0.000 0.627 32 A CB -0.641 18.396 19.000 0.061 0.000 0.818 32 A HN 0.364 nan 8.150 nan 0.000 0.445 33 L N -1.520 119.751 121.223 0.080 0.000 2.622 33 L HA 0.097 4.438 4.340 0.000 0.000 0.233 33 L C 1.659 178.578 176.870 0.081 0.000 1.156 33 L CA 0.712 55.594 54.840 0.070 0.000 0.866 33 L CB -0.390 41.708 42.059 0.065 0.000 0.980 33 L HN 0.667 nan 8.230 nan 0.000 0.448 34 G N -1.330 107.529 108.800 0.098 0.000 2.168 34 G HA2 -0.273 3.687 3.960 0.000 0.000 0.197 34 G HA3 -0.273 3.687 3.960 0.000 0.000 0.197 34 G C -0.205 174.771 174.900 0.127 0.000 0.997 34 G CA -0.332 44.818 45.100 0.084 0.000 0.658 34 G HN 0.306 nan 8.290 nan 0.000 0.513 35 W N 1.603 122.895 121.300 -0.014 0.000 2.251 35 W HA 0.535 5.195 4.660 0.000 0.000 0.327 35 W C -0.355 176.153 176.519 -0.018 0.000 1.361 35 W CA -0.522 56.809 57.345 -0.023 0.000 1.234 35 W CB 0.902 30.346 29.460 -0.027 0.000 1.212 35 W HN 0.317 nan 8.180 nan 0.000 0.557 36 V N 9.075 128.666 119.914 -0.539 0.000 2.419 36 V HA 0.305 4.425 4.120 0.000 0.000 0.287 36 V C 1.035 176.648 176.094 -0.801 0.000 1.017 36 V CA -0.168 61.773 62.300 -0.598 0.000 0.844 36 V CB 0.519 32.194 31.823 -0.245 0.000 1.011 36 V HN 0.878 nan 8.190 nan 0.000 0.429 37 A N 3.582 125.726 122.820 -1.126 0.000 1.958 37 A HA -0.158 4.162 4.320 0.000 0.000 0.221 37 A C 2.276 179.802 177.584 -0.098 0.000 1.178 37 A CA 2.650 54.313 52.037 -0.623 0.000 0.642 37 A CB -0.301 18.389 19.000 -0.517 0.000 0.816 37 A HN 0.702 nan 8.150 nan 0.000 0.453 38 S N -0.626 115.026 115.700 -0.080 0.000 2.423 38 S HA -0.078 4.393 4.470 0.000 0.000 0.231 38 S C 1.600 176.301 174.600 0.167 0.000 1.014 38 S CA 1.391 59.659 58.200 0.113 0.000 0.965 38 S CB -0.120 63.088 63.200 0.014 0.000 0.785 38 S HN 0.682 nan 8.310 nan 0.000 0.495 39 K N 0.411 120.777 120.400 -0.056 0.000 2.374 39 K HA 0.223 4.543 4.320 0.000 0.000 0.196 39 K C 0.968 177.301 176.600 -0.444 0.000 1.023 39 K CA 0.371 56.593 56.287 -0.109 0.000 1.103 39 K CB 0.313 32.763 32.500 -0.084 0.000 0.848 39 K HN 0.312 nan 8.250 nan 0.000 0.528 40 G N 4.090 112.431 108.800 -0.764 0.000 2.390 40 G HA2 -0.274 3.686 3.960 0.000 0.000 0.299 40 G HA3 -0.274 3.686 3.960 0.000 0.000 0.299 40 G C 0.241 174.983 174.900 -0.262 0.000 1.002 40 G CA 0.785 45.359 45.100 -0.876 0.000 0.979 40 G HN 0.556 nan 8.290 nan 0.000 0.513 41 N N -0.466 118.224 118.700 -0.016 0.000 2.251 41 N HA 0.175 4.915 4.740 0.000 0.000 0.217 41 N C 1.690 177.299 175.510 0.164 0.000 1.124 41 N CA 0.199 53.286 53.050 0.060 0.000 0.843 41 N CB 0.159 38.669 38.487 0.038 0.000 1.024 41 N HN 0.426 nan 8.380 nan 0.000 0.501 42 L N 1.157 122.519 121.223 0.233 0.000 2.021 42 L HA -0.113 4.227 4.340 0.000 0.000 0.215 42 L C 2.261 179.166 176.870 0.058 0.000 1.074 42 L CA 2.190 57.064 54.840 0.057 0.000 0.760 42 L CB -0.894 40.975 42.059 -0.317 0.000 0.889 42 L HN 0.279 nan 8.230 nan 0.000 0.433 43 A N -1.181 121.703 122.820 0.106 0.000 2.019 43 A HA -0.197 4.123 4.320 0.000 0.000 0.219 43 A C 1.942 179.539 177.584 0.022 0.000 1.164 43 A CA 1.815 53.882 52.037 0.051 0.000 0.644 43 A CB -0.716 18.283 19.000 -0.002 0.000 0.805 43 A HN 0.646 nan 8.150 nan 0.000 0.449 44 D N -0.327 120.092 120.400 0.032 0.000 2.162 44 D HA -0.076 4.565 4.640 0.000 0.000 0.203 44 D C 2.031 178.349 176.300 0.029 0.000 0.967 44 D CA 1.795 55.809 54.000 0.023 0.000 0.840 44 D CB -0.152 40.662 40.800 0.023 0.000 0.972 44 D HN 0.509 nan 8.370 nan 0.000 0.482 45 V N -1.781 118.161 119.914 0.047 0.000 3.471 45 V HA 0.483 4.603 4.120 0.000 0.000 0.258 45 V C 0.879 176.989 176.094 0.026 0.000 1.192 45 V CA 0.571 62.898 62.300 0.046 0.000 1.116 45 V CB 0.153 32.026 31.823 0.085 0.000 0.792 45 V HN 0.063 nan 8.190 nan 0.000 0.459 46 A N 0.988 123.813 122.820 0.009 0.000 3.370 46 A HA 0.738 5.058 4.320 0.000 0.000 0.295 46 A C -2.852 174.715 177.584 -0.029 0.000 1.030 46 A CA -1.240 50.785 52.037 -0.021 0.000 0.883 46 A CB 0.032 19.002 19.000 -0.050 0.000 1.191 46 A HN 0.396 nan 8.150 nan 0.000 0.507 47 P HA 0.244 nan 4.420 nan 0.000 0.262 47 P C 1.239 178.513 177.300 -0.044 0.000 1.182 47 P CA 2.094 65.178 63.100 -0.027 0.000 0.761 47 P CB 0.713 32.400 31.700 -0.023 0.000 0.795 48 G N 1.379 110.149 108.800 -0.051 0.000 2.166 48 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 48 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 48 G C 0.149 174.984 174.900 -0.109 0.000 0.986 48 G CA 0.099 45.154 45.100 -0.075 0.000 0.683 48 G HN 0.486 nan 8.290 nan 0.000 0.527 49 K N 0.247 120.580 120.400 -0.112 0.000 2.118 49 K HA 0.738 5.058 4.320 0.000 0.000 0.254 49 K C -0.182 176.297 176.600 -0.202 0.000 0.961 49 K CA -0.402 55.776 56.287 -0.183 0.000 0.876 49 K CB 1.851 34.258 32.500 -0.156 0.000 1.077 49 K HN 0.113 nan 8.250 nan 0.000 0.440 50 S N 1.253 116.726 115.700 -0.379 0.000 2.568 50 S HA 0.510 4.980 4.470 0.000 0.000 0.293 50 S C -0.223 174.141 174.600 -0.392 0.000 1.089 50 S CA -0.814 57.106 58.200 -0.467 0.000 0.945 50 S CB 1.209 64.024 63.200 -0.643 0.000 1.077 50 S HN 0.309 nan 8.310 nan 0.000 0.485 51 I N 2.249 122.599 120.570 -0.366 0.000 2.519 51 I HA 0.625 4.795 4.170 0.000 0.000 0.287 51 I C 0.873 177.072 176.117 0.136 0.000 1.047 51 I CA 0.356 61.538 61.300 -0.197 0.000 1.381 51 I CB 0.413 38.216 38.000 -0.329 0.000 1.417 51 I HN 0.827 nan 8.210 nan 0.000 0.540 52 G N 2.291 111.226 108.800 0.226 0.000 2.556 52 G HA2 0.504 4.465 3.960 0.000 0.000 0.294 52 G HA3 0.504 4.465 3.960 0.000 0.000 0.294 52 G C -0.059 174.947 174.900 0.177 0.000 1.516 52 G CA 0.151 45.403 45.100 0.253 0.000 0.824 52 G HN 0.978 nan 8.290 nan 0.000 0.535 53 G N -0.096 108.815 108.800 0.186 0.000 2.201 53 G HA2 -0.197 3.764 3.960 0.000 0.000 0.212 53 G HA3 -0.197 3.764 3.960 0.000 0.000 0.212 53 G C -0.040 174.946 174.900 0.144 0.000 0.994 53 G CA 0.324 45.544 45.100 0.200 0.000 0.644 53 G HN 0.807 nan 8.290 nan 0.000 0.508 54 D N 0.971 121.451 120.400 0.133 0.000 2.341 54 D HA 0.327 4.967 4.640 0.000 0.000 0.245 54 D C 0.772 177.131 176.300 0.098 0.000 1.106 54 D CA -0.150 53.918 54.000 0.113 0.000 0.905 54 D CB 1.171 42.050 40.800 0.132 0.000 1.202 54 D HN 0.054 nan 8.370 nan 0.000 0.426 55 I N 2.204 122.817 120.570 0.071 0.000 2.588 55 I HA -0.009 4.161 4.170 0.000 0.000 0.283 55 I C 0.071 176.260 176.117 0.120 0.000 1.119 55 I CA -0.026 61.307 61.300 0.057 0.000 1.419 55 I CB 0.311 38.321 38.000 0.016 0.000 1.394 55 I HN 0.251 nan 8.210 nan 0.000 0.562 56 F N 6.284 126.232 119.950 -0.003 0.000 2.404 56 F HA 0.186 4.713 4.527 0.000 0.000 0.354 56 F C 1.287 177.078 175.800 -0.016 0.000 1.122 56 F CA -0.479 57.514 58.000 -0.011 0.000 1.080 56 F CB 1.307 40.322 39.000 0.025 0.000 1.131 56 F HN 0.559 nan 8.300 nan 0.000 0.471 57 S N 3.332 118.659 115.700 -0.622 0.000 2.406 57 S HA -0.090 4.380 4.470 0.000 0.000 0.228 57 S C 1.072 175.339 174.600 -0.556 0.000 1.020 57 S CA 1.040 58.975 58.200 -0.442 0.000 0.965 57 S CB -0.491 62.515 63.200 -0.322 0.000 0.798 57 S HN 0.918 nan 8.310 nan 0.000 0.488 58 N N 0.376 118.443 118.700 -1.055 0.000 2.882 58 N HA -0.186 4.554 4.740 0.000 0.000 0.249 58 N C 0.753 176.084 175.510 -0.297 0.000 1.079 58 N CA 1.316 54.054 53.050 -0.520 0.000 0.800 58 N CB -2.105 36.229 38.487 -0.255 0.000 1.124 58 N HN 0.664 nan 8.380 nan 0.000 0.557 59 R N 1.244 121.557 120.500 -0.312 0.000 2.237 59 R HA -0.026 4.314 4.340 0.000 0.000 0.219 59 R C 1.397 177.630 176.300 -0.112 0.000 1.080 59 R CA 1.668 57.663 56.100 -0.174 0.000 0.995 59 R CB -0.864 29.340 30.300 -0.158 0.000 0.875 59 R HN 0.713 nan 8.270 nan 0.000 0.462 60 E N -0.028 120.121 120.200 -0.086 0.000 2.359 60 E HA 0.131 4.481 4.350 0.000 0.000 0.187 60 E C 1.136 177.722 176.600 -0.024 0.000 1.081 60 E CA 0.132 56.517 56.400 -0.024 0.000 0.929 60 E CB -0.508 29.210 29.700 0.030 0.000 1.086 60 E HN 0.514 nan 8.360 nan 0.000 0.462 61 G N 2.398 111.161 108.800 -0.061 0.000 2.271 61 G HA2 -0.444 3.516 3.960 0.000 0.000 0.277 61 G HA3 -0.444 3.516 3.960 0.000 0.000 0.277 61 G C 0.999 175.843 174.900 -0.093 0.000 1.004 61 G CA 1.483 46.538 45.100 -0.074 0.000 0.679 61 G HN 0.454 nan 8.290 nan 0.000 0.540 62 K N -0.717 119.641 120.400 -0.069 0.000 2.281 62 K HA 0.159 4.479 4.320 0.000 0.000 0.203 62 K C 1.226 177.640 176.600 -0.310 0.000 1.046 62 K CA 0.626 56.867 56.287 -0.076 0.000 0.938 62 K CB 0.030 32.606 32.500 0.126 0.000 0.737 62 K HN 0.470 nan 8.250 nan 0.000 0.458 63 L N 2.780 123.675 121.223 -0.547 0.000 2.307 63 L HA 0.260 4.601 4.340 0.000 0.000 0.282 63 L C -2.169 174.401 176.870 -0.501 0.000 1.051 63 L CA -2.687 51.589 54.840 -0.940 0.000 0.804 63 L CB 0.830 41.872 42.059 -1.694 0.000 1.197 63 L HN -0.102 nan 8.230 nan 0.000 0.431 64 P HA -0.017 nan 4.420 nan 0.000 0.258 64 P C 0.006 177.429 177.300 0.205 0.000 1.187 64 P CA 0.064 63.170 63.100 0.010 0.000 0.767 64 P CB 0.337 32.107 31.700 0.116 0.000 0.770 65 G N 3.086 111.960 108.800 0.124 0.000 2.537 65 G HA2 0.526 4.486 3.960 0.000 0.000 0.273 65 G HA3 0.526 4.486 3.960 0.000 0.000 0.273 65 G C -0.402 174.555 174.900 0.096 0.000 1.189 65 G CA -0.269 44.912 45.100 0.135 0.000 0.881 65 G HN 0.682 nan 8.290 nan 0.000 0.535 66 K N -1.063 119.372 120.400 0.060 0.000 2.818 66 K HA 0.335 4.655 4.320 0.000 0.000 0.287 66 K C -1.118 175.477 176.600 -0.009 0.000 1.061 66 K CA -0.558 55.740 56.287 0.018 0.000 0.858 66 K CB 0.467 32.973 32.500 0.009 0.000 1.456 66 K HN 0.474 nan 8.250 nan 0.000 0.364 67 S N 0.830 116.520 115.700 -0.016 0.000 2.537 67 S HA 0.584 5.054 4.470 0.000 0.000 0.275 67 S C 0.828 175.402 174.600 -0.044 0.000 1.272 67 S CA 0.638 58.822 58.200 -0.026 0.000 1.050 67 S CB 1.020 64.209 63.200 -0.019 0.000 0.961 67 S HN 1.202 nan 8.310 nan 0.000 0.496 68 G N 2.503 111.270 108.800 -0.055 0.000 2.232 68 G HA2 -0.215 3.745 3.960 0.000 0.000 0.226 68 G HA3 -0.215 3.745 3.960 0.000 0.000 0.226 68 G C 0.136 174.963 174.900 -0.121 0.000 0.996 68 G CA -0.049 45.007 45.100 -0.073 0.000 0.626 68 G HN 0.703 nan 8.290 nan 0.000 0.509 69 R N 1.038 121.460 120.500 -0.130 0.000 2.368 69 R HA 0.611 4.951 4.340 0.000 0.000 0.302 69 R C -1.169 174.993 176.300 -0.231 0.000 1.002 69 R CA 0.127 56.083 56.100 -0.239 0.000 0.929 69 R CB 0.900 31.039 30.300 -0.268 0.000 1.073 69 R HN 0.070 nan 8.270 nan 0.000 0.464 70 T N 4.384 118.730 114.554 -0.347 0.000 2.841 70 T HA 0.291 4.642 4.350 0.000 0.000 0.285 70 T C -1.259 173.177 174.700 -0.440 0.000 0.991 70 T CA -0.325 61.609 62.100 -0.277 0.000 0.966 70 T CB 0.509 69.253 68.868 -0.207 0.000 0.962 70 T HN 0.493 nan 8.240 nan 0.000 0.438 71 W N 2.745 123.962 121.300 -0.137 0.000 2.365 71 W HA 0.622 5.282 4.660 0.000 0.000 0.316 71 W C 0.722 177.119 176.519 -0.204 0.000 1.164 71 W CA -0.772 56.485 57.345 -0.147 0.000 1.204 71 W CB 0.890 30.361 29.460 0.018 0.000 1.213 71 W HN 0.310 nan 8.180 nan 0.000 0.539 72 R N 1.787 122.125 120.500 -0.269 0.000 2.750 72 R HA 0.346 4.686 4.340 0.000 0.000 0.281 72 R C -0.568 175.525 176.300 -0.345 0.000 0.972 72 R CA -1.009 54.812 56.100 -0.464 0.000 0.912 72 R CB 2.206 32.014 30.300 -0.821 0.000 1.187 72 R HN 0.576 nan 8.270 nan 0.000 0.464 73 E N 1.330 121.546 120.200 0.026 0.000 2.263 73 E HA 0.806 5.156 4.350 0.000 0.000 0.264 73 E C -1.411 175.346 176.600 0.262 0.000 0.923 73 E CA -1.218 55.298 56.400 0.193 0.000 0.802 73 E CB 2.144 31.999 29.700 0.259 0.000 1.228 73 E HN 0.526 nan 8.360 nan 0.000 0.417 74 A N 2.031 124.985 122.820 0.224 0.000 2.520 74 A HA 0.427 4.747 4.320 0.000 0.000 0.298 74 A C -1.550 176.109 177.584 0.125 0.000 1.051 74 A CA -0.943 51.158 52.037 0.107 0.000 0.690 74 A CB 1.528 20.386 19.000 -0.236 0.000 1.281 74 A HN 0.655 nan 8.150 nan 0.000 0.402 75 D N 1.218 121.729 120.400 0.185 0.000 2.345 75 D HA 0.482 5.122 4.640 0.000 0.000 0.247 75 D C -0.015 176.321 176.300 0.060 0.000 1.108 75 D CA 0.518 54.564 54.000 0.078 0.000 0.894 75 D CB 0.675 41.468 40.800 -0.011 0.000 1.203 75 D HN 0.304 nan 8.370 nan 0.000 0.430 76 I N 2.405 122.910 120.570 -0.109 0.000 2.530 76 I HA 0.206 4.376 4.170 0.000 0.000 0.297 76 I C 0.357 176.353 176.117 -0.201 0.000 1.011 76 I CA -0.603 60.518 61.300 -0.299 0.000 1.107 76 I CB 1.597 39.023 38.000 -0.957 0.000 1.285 76 I HN 0.374 nan 8.210 nan 0.000 0.436 77 N N 2.559 121.156 118.700 -0.172 0.000 2.741 77 N HA -0.290 4.450 4.740 0.000 0.000 0.251 77 N C -0.555 174.944 175.510 -0.019 0.000 1.112 77 N CA 0.816 53.811 53.050 -0.092 0.000 0.750 77 N CB -1.752 36.684 38.487 -0.085 0.000 1.119 77 N HN 0.670 nan 8.380 nan 0.000 0.561 78 Y N 0.735 120.960 120.300 -0.125 0.000 2.310 78 Y HA 0.500 5.050 4.550 0.000 0.000 0.326 78 Y C 1.761 177.593 175.900 -0.114 0.000 1.151 78 Y CA 0.891 58.928 58.100 -0.105 0.000 1.195 78 Y CB 0.956 39.345 38.460 -0.118 0.000 1.210 78 Y HN 0.163 nan 8.280 nan 0.000 0.483 79 T N -0.706 113.364 114.554 -0.806 0.000 3.176 79 T HA 0.343 4.693 4.350 0.000 0.000 0.259 79 T C 0.030 174.193 174.700 -0.896 0.000 0.978 79 T CA 0.437 62.181 62.100 -0.594 0.000 1.050 79 T CB -0.311 68.372 68.868 -0.308 0.000 1.136 79 T HN 0.760 nan 8.240 nan 0.000 0.465 80 S N -0.677 114.375 115.700 -1.079 0.000 2.627 80 S HA 0.646 5.116 4.470 0.000 0.000 0.268 80 S C 0.178 174.589 174.600 -0.315 0.000 1.130 80 S CA 0.004 57.828 58.200 -0.627 0.000 0.819 80 S CB 1.063 64.109 63.200 -0.256 0.000 1.100 80 S HN 1.841 nan 8.310 nan 0.000 0.465 81 G N 0.367 109.141 108.800 -0.043 0.000 2.615 81 G HA2 0.019 3.979 3.960 0.000 0.000 0.218 81 G HA3 0.019 3.979 3.960 0.000 0.000 0.218 81 G C -0.682 174.331 174.900 0.187 0.000 1.339 81 G CA -0.361 44.773 45.100 0.056 0.000 0.884 81 G HN 1.204 nan 8.290 nan 0.000 0.559 82 F N 1.757 121.860 119.950 0.255 0.000 2.450 82 F HA 0.471 4.998 4.527 0.000 0.000 0.339 82 F C 1.856 177.867 175.800 0.351 0.000 1.146 82 F CA 0.162 58.332 58.000 0.283 0.000 1.267 82 F CB 0.549 39.662 39.000 0.189 0.000 1.178 82 F HN 0.455 nan 8.300 nan 0.000 0.585 83 R N 1.974 122.749 120.500 0.458 0.000 2.679 83 R HA 0.060 4.400 4.340 0.000 0.000 0.268 83 R C 0.162 176.654 176.300 0.321 0.000 1.044 83 R CA -0.460 55.821 56.100 0.301 0.000 1.105 83 R CB 0.129 30.526 30.300 0.161 0.000 0.989 83 R HN 0.676 nan 8.270 nan 0.000 0.447 84 N N -0.299 118.544 118.700 0.238 0.000 2.443 84 N HA 0.012 4.752 4.740 0.000 0.000 0.294 84 N C 0.182 175.698 175.510 0.009 0.000 1.289 84 N CA -0.520 52.617 53.050 0.145 0.000 0.966 84 N CB 0.272 38.825 38.487 0.110 0.000 1.122 84 N HN 0.472 nan 8.380 nan 0.000 0.569 85 S N -3.209 112.424 115.700 -0.113 0.000 2.557 85 S HA 0.186 4.656 4.470 0.000 0.000 0.223 85 S C -0.658 173.693 174.600 -0.415 0.000 0.969 85 S CA -0.562 57.353 58.200 -0.474 0.000 0.927 85 S CB -0.398 62.690 63.200 -0.187 0.000 0.806 85 S HN 0.458 nan 8.310 nan 0.000 0.489 86 D N 2.920 123.203 120.400 -0.194 0.000 2.280 86 D HA 0.455 5.096 4.640 0.000 0.000 0.243 86 D C 0.116 176.353 176.300 -0.104 0.000 1.129 86 D CA -0.031 53.934 54.000 -0.058 0.000 0.848 86 D CB 0.781 41.584 40.800 0.005 0.000 1.107 86 D HN 0.161 nan 8.370 nan 0.000 0.471 87 R N 1.756 122.239 120.500 -0.028 0.000 2.771 87 R HA 0.566 4.907 4.340 0.000 0.000 0.274 87 R C -0.675 175.764 176.300 0.231 0.000 0.987 87 R CA -0.965 55.133 56.100 -0.003 0.000 0.908 87 R CB 2.194 32.385 30.300 -0.181 0.000 1.213 87 R HN 0.393 nan 8.270 nan 0.000 0.468 88 I N 1.292 122.003 120.570 0.234 0.000 2.377 88 I HA 0.331 4.501 4.170 0.000 0.000 0.293 88 I C -0.891 175.433 176.117 0.344 0.000 0.987 88 I CA -0.757 60.753 61.300 0.349 0.000 1.185 88 I CB 1.677 39.832 38.000 0.258 0.000 1.341 88 I HN 0.224 nan 8.210 nan 0.000 0.455 89 V N 8.031 128.173 119.914 0.379 0.000 2.409 89 V HA 0.438 4.558 4.120 0.000 0.000 0.291 89 V C -0.966 175.480 176.094 0.586 0.000 1.020 89 V CA -0.645 61.846 62.300 0.318 0.000 0.848 89 V CB 0.890 32.702 31.823 -0.020 0.000 0.990 89 V HN 0.622 nan 8.190 nan 0.000 0.430 90 Y N 2.161 122.692 120.300 0.386 0.000 2.524 90 Y HA 0.902 5.452 4.550 0.000 0.000 0.344 90 Y C 0.202 175.977 175.900 -0.208 0.000 1.012 90 Y CA -1.217 56.999 58.100 0.193 0.000 1.068 90 Y CB 1.562 40.090 38.460 0.113 0.000 1.249 90 Y HN 0.623 nan 8.280 nan 0.000 0.468 91 S N 0.017 115.358 115.700 -0.599 0.000 2.747 91 S HA 0.419 4.889 4.470 0.000 0.000 0.300 91 S C 0.452 174.446 174.600 -1.011 0.000 1.121 91 S CA -0.198 57.302 58.200 -1.166 0.000 0.995 91 S CB 1.194 63.468 63.200 -1.543 0.000 1.113 91 S HN 0.737 nan 8.310 nan 0.000 0.547 92 S N 0.998 116.170 115.700 -0.881 0.000 2.399 92 S HA -0.095 4.375 4.470 0.000 0.000 0.231 92 S C 0.710 174.782 174.600 -0.880 0.000 1.022 92 S CA 1.281 59.033 58.200 -0.747 0.000 0.983 92 S CB -0.723 62.223 63.200 -0.424 0.000 0.803 92 S HN 0.913 nan 8.310 nan 0.000 0.480 93 D N -0.675 119.312 120.400 -0.688 0.000 2.561 93 D HA 0.104 4.744 4.640 0.000 0.000 0.232 93 D C -0.536 175.589 176.300 -0.292 0.000 1.198 93 D CA -0.672 53.093 54.000 -0.392 0.000 0.826 93 D CB -1.253 39.452 40.800 -0.158 0.000 0.992 93 D HN 0.543 nan 8.370 nan 0.000 0.490 94 W N 0.031 121.328 121.300 -0.005 0.000 4.849 94 W HA -0.249 4.412 4.660 0.000 0.000 0.358 94 W C -0.451 176.112 176.519 0.072 0.000 1.331 94 W CA -0.330 57.055 57.345 0.067 0.000 0.844 94 W CB -2.458 27.067 29.460 0.107 0.000 2.434 94 W HN 0.098 nan 8.180 nan 0.000 1.458 95 L N 1.039 122.269 121.223 0.013 0.000 2.371 95 L HA 0.547 4.887 4.340 0.000 0.000 0.272 95 L C 0.820 177.859 176.870 0.282 0.000 1.124 95 L CA -0.637 54.300 54.840 0.162 0.000 0.816 95 L CB 0.423 42.651 42.059 0.281 0.000 1.129 95 L HN -0.075 nan 8.230 nan 0.000 0.448 96 I N 2.224 122.932 120.570 0.230 0.000 2.447 96 I HA 0.371 4.542 4.170 0.000 0.000 0.287 96 I C -0.973 175.164 176.117 0.032 0.000 1.023 96 I CA -0.383 61.075 61.300 0.262 0.000 1.083 96 I CB 1.545 39.681 38.000 0.226 0.000 1.245 96 I HN 0.354 nan 8.210 nan 0.000 0.434 97 Y N 4.678 125.135 120.300 0.261 0.000 2.598 97 Y HA 0.639 5.189 4.550 0.000 0.000 0.340 97 Y C -0.175 175.838 175.900 0.189 0.000 1.038 97 Y CA -0.817 57.384 58.100 0.168 0.000 1.100 97 Y CB 2.112 40.607 38.460 0.058 0.000 1.281 97 Y HN 0.453 nan 8.280 nan 0.000 0.488 98 K N -0.807 119.769 120.400 0.294 0.000 2.443 98 K HA 0.833 5.153 4.320 0.000 0.000 0.251 98 K C -1.404 175.279 176.600 0.139 0.000 0.972 98 K CA -0.909 55.477 56.287 0.166 0.000 0.833 98 K CB 2.391 34.715 32.500 -0.294 0.000 1.317 98 K HN 0.532 nan 8.250 nan 0.000 0.441 99 T N -0.064 114.508 114.554 0.030 0.000 2.971 99 T HA 0.314 4.664 4.350 0.000 0.000 0.304 99 T C -0.407 174.208 174.700 -0.141 0.000 1.038 99 T CA -0.364 61.606 62.100 -0.216 0.000 1.007 99 T CB 1.387 69.906 68.868 -0.583 0.000 1.055 99 T HN 0.797 nan 8.240 nan 0.000 0.451 100 T N 0.174 114.632 114.554 -0.160 0.000 3.200 100 T HA 0.289 4.640 4.350 0.000 0.000 0.284 100 T C 0.019 174.639 174.700 -0.134 0.000 1.009 100 T CA -0.053 62.001 62.100 -0.077 0.000 0.907 100 T CB -0.214 68.643 68.868 -0.019 0.000 1.120 100 T HN 0.638 nan 8.240 nan 0.000 0.534 101 D N -0.637 119.637 120.400 -0.209 0.000 2.837 101 D HA 0.154 4.794 4.640 0.000 0.000 0.340 101 D C -0.109 176.144 176.300 -0.080 0.000 1.451 101 D CA -0.751 53.171 54.000 -0.130 0.000 0.798 101 D CB -1.237 39.501 40.800 -0.104 0.000 1.169 101 D HN 0.429 nan 8.370 nan 0.000 0.449 102 H N -0.063 118.863 119.070 -0.240 0.000 2.819 102 H HA -0.243 4.313 4.556 0.000 0.000 0.323 102 H C -0.444 174.843 175.328 -0.069 0.000 1.243 102 H CA 0.677 56.595 56.048 -0.218 0.000 1.163 102 H CB -1.987 27.797 29.762 0.036 0.000 1.493 102 H HN 0.295 nan 8.280 nan 0.000 0.434 103 Y N -3.318 116.887 120.300 -0.159 0.000 4.324 103 Y HA -0.443 4.107 4.550 0.000 0.000 0.224 103 Y C 1.751 177.440 175.900 -0.351 0.000 1.113 103 Y CA 1.267 59.162 58.100 -0.342 0.000 1.887 103 Y CB -2.156 36.399 38.460 0.159 0.000 1.602 103 Y HN 0.628 nan 8.280 nan 0.000 0.654 104 Q N -0.375 119.322 119.800 -0.172 0.000 2.016 104 Q HA -0.016 4.325 4.340 0.000 0.000 0.200 104 Q C 0.629 176.506 176.000 -0.206 0.000 0.978 104 Q CA 1.648 57.394 55.803 -0.095 0.000 0.833 104 Q CB 0.030 28.736 28.738 -0.053 0.000 0.895 104 Q HN 0.444 nan 8.270 nan 0.000 0.427 105 T N 0.477 114.795 114.554 -0.394 0.000 2.863 105 T HA 0.576 4.926 4.350 0.000 0.000 0.285 105 T C -1.289 173.028 174.700 -0.638 0.000 1.009 105 T CA -0.499 61.395 62.100 -0.344 0.000 0.989 105 T CB 0.767 69.535 68.868 -0.166 0.000 1.004 105 T HN -0.044 nan 8.240 nan 0.000 0.455 106 F N 0.905 120.843 119.950 -0.019 0.000 2.565 106 F HA 0.594 5.122 4.527 0.000 0.000 0.313 106 F C 0.456 176.313 175.800 0.096 0.000 1.091 106 F CA -0.819 57.187 58.000 0.010 0.000 0.915 106 F CB 2.449 41.413 39.000 -0.059 0.000 1.208 106 F HN 0.326 nan 8.300 nan 0.000 0.453 107 T N 1.572 116.318 114.554 0.320 0.000 2.876 107 T HA 0.284 4.635 4.350 0.000 0.000 0.289 107 T C -0.768 174.006 174.700 0.124 0.000 1.014 107 T CA -1.012 61.206 62.100 0.196 0.000 0.986 107 T CB 1.875 70.760 68.868 0.028 0.000 1.021 107 T HN 0.491 nan 8.240 nan 0.000 0.458 108 K N 2.692 123.025 120.400 -0.113 0.000 2.412 108 K HA 0.262 4.582 4.320 0.000 0.000 0.281 108 K C 0.727 177.158 176.600 -0.282 0.000 1.027 108 K CA -0.075 55.856 56.287 -0.593 0.000 0.989 108 K CB 0.187 32.417 32.500 -0.450 0.000 0.935 108 K HN 0.707 nan 8.250 nan 0.000 0.475 109 I N 0.215 120.640 120.570 -0.242 0.000 4.433 109 I HA 0.261 4.431 4.170 0.000 0.000 0.322 109 I C 0.349 176.434 176.117 -0.053 0.000 1.284 109 I CA -0.625 60.612 61.300 -0.104 0.000 1.269 109 I CB 0.384 38.349 38.000 -0.058 0.000 1.219 109 I HN 0.283 nan 8.210 nan 0.000 0.436 110 R N 0.000 120.467 120.500 -0.054 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.105 56.100 0.008 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