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 1ntz_1_F DATA FIRST_RESID 6 DATA SEQUENCE VSASSRWLEG IRKWYYNAAG FNKLGLMRDD TIHENDDVKE AIRRLPENLY DATA SEQUENCE DDRVFRIKRA LDLSMRQQIL PKEQWTKYEE DKSYLEPYLK EVIRERKERE DATA SEQUENCE EWAKK 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.120 176.094 0.043 0.000 1.182 6 V CA 0.000 62.321 62.300 0.036 0.000 1.235 6 V CB 0.000 31.839 31.823 0.027 0.000 1.184 7 S N 0.092 115.815 115.700 0.039 0.000 2.305 7 S HA 0.430 4.900 4.470 0.000 0.000 0.239 7 S C 1.867 176.501 174.600 0.057 0.000 1.259 7 S CA 0.963 59.187 58.200 0.041 0.000 0.998 7 S CB 0.573 63.790 63.200 0.028 0.000 0.967 7 S HN 0.978 nan 8.310 nan 0.000 0.469 8 A N 0.747 123.595 122.820 0.047 0.000 1.923 8 A HA -0.206 4.114 4.320 0.000 0.000 0.222 8 A C 2.360 180.007 177.584 0.104 0.000 1.258 8 A CA 3.111 55.181 52.037 0.055 0.000 0.670 8 A CB -1.812 17.193 19.000 0.008 0.000 0.834 8 A HN 0.708 nan 8.150 nan 0.000 0.470 9 S N -0.432 115.321 115.700 0.089 0.000 2.348 9 S HA -0.127 4.343 4.470 0.000 0.000 0.221 9 S C 2.249 176.951 174.600 0.169 0.000 1.033 9 S CA 1.438 59.718 58.200 0.134 0.000 1.010 9 S CB -0.481 62.770 63.200 0.085 0.000 0.891 9 S HN 0.648 nan 8.310 nan 0.000 0.442 10 S N 1.326 117.095 115.700 0.115 0.000 2.382 10 S HA -0.042 4.428 4.470 0.000 0.000 0.228 10 S C 1.934 176.601 174.600 0.112 0.000 1.027 10 S CA 0.938 59.197 58.200 0.099 0.000 0.991 10 S CB -0.187 63.056 63.200 0.072 0.000 0.823 10 S HN 0.418 nan 8.310 nan 0.000 0.469 11 R N -0.320 120.258 120.500 0.130 0.000 2.115 11 R HA -0.036 4.304 4.340 0.000 0.000 0.230 11 R C 2.152 178.557 176.300 0.175 0.000 1.111 11 R CA 0.991 57.171 56.100 0.134 0.000 0.976 11 R CB -0.209 30.171 30.300 0.134 0.000 0.870 11 R HN 0.581 nan 8.270 nan 0.000 0.445 12 W N 1.117 122.428 121.300 0.018 0.000 2.418 12 W HA -0.141 4.519 4.660 0.000 0.000 0.292 12 W C 1.551 178.081 176.519 0.018 0.000 1.213 12 W CA 0.648 57.999 57.345 0.010 0.000 1.283 12 W CB 0.004 29.464 29.460 -0.001 0.000 1.119 12 W HN 0.079 nan 8.180 nan 0.000 0.542 13 L N 1.693 122.944 121.223 0.048 0.000 2.156 13 L HA -0.116 4.224 4.340 0.000 0.000 0.208 13 L C 2.161 178.997 176.870 -0.057 0.000 1.095 13 L CA 2.280 57.093 54.840 -0.045 0.000 0.770 13 L CB -1.088 40.996 42.059 0.041 0.000 0.914 13 L HN -0.142 nan 8.230 nan 0.000 0.439 14 E N -0.565 119.634 120.200 -0.002 0.000 2.106 14 E HA -0.073 4.277 4.350 0.000 0.000 0.192 14 E C 2.100 178.656 176.600 -0.074 0.000 0.984 14 E CA 1.255 57.667 56.400 0.019 0.000 0.806 14 E CB -0.522 29.223 29.700 0.074 0.000 0.750 14 E HN 0.508 nan 8.360 nan 0.000 0.458 15 G N 0.384 109.111 108.800 -0.122 0.000 2.430 15 G HA2 -0.121 3.839 3.960 0.000 0.000 0.216 15 G HA3 -0.121 3.839 3.960 0.000 0.000 0.216 15 G C 1.412 176.171 174.900 -0.234 0.000 1.146 15 G CA 0.425 45.418 45.100 -0.177 0.000 0.793 15 G HN 0.179 nan 8.290 nan 0.000 0.537 16 I N 0.942 121.301 120.570 -0.352 0.000 2.202 16 I HA -0.078 4.092 4.170 0.000 0.000 0.242 16 I C 2.774 178.920 176.117 0.048 0.000 1.091 16 I CA 1.015 62.173 61.300 -0.237 0.000 1.368 16 I CB -0.892 36.897 38.000 -0.351 0.000 1.058 16 I HN 0.173 nan 8.210 nan 0.000 0.410 17 R N 0.572 121.057 120.500 -0.026 0.000 2.096 17 R HA -0.188 4.152 4.340 0.000 0.000 0.235 17 R C 2.291 178.529 176.300 -0.103 0.000 1.127 17 R CA 1.281 57.400 56.100 0.032 0.000 0.968 17 R CB -0.248 30.096 30.300 0.074 0.000 0.861 17 R HN 0.320 nan 8.270 nan 0.000 0.440 18 K N -0.060 120.103 120.400 -0.395 0.000 2.097 18 K HA -0.196 4.124 4.320 0.000 0.000 0.205 18 K C 1.877 178.350 176.600 -0.212 0.000 1.050 18 K CA 1.312 57.169 56.287 -0.717 0.000 0.938 18 K CB -0.149 31.923 32.500 -0.712 0.000 0.718 18 K HN 0.219 nan 8.250 nan 0.000 0.442 19 W N 0.555 121.734 121.300 -0.201 0.000 2.358 19 W HA -0.272 4.388 4.660 0.000 0.000 0.303 19 W C 1.857 178.344 176.519 -0.052 0.000 1.208 19 W CA 1.683 58.959 57.345 -0.117 0.000 1.274 19 W CB -0.559 28.818 29.460 -0.138 0.000 1.138 19 W HN 0.168 nan 8.180 nan 0.000 0.515 20 Y N -0.207 119.904 120.300 -0.314 0.000 2.145 20 Y HA -0.306 4.244 4.550 0.000 0.000 0.286 20 Y C 2.537 178.158 175.900 -0.465 0.000 1.145 20 Y CA 2.492 60.247 58.100 -0.574 0.000 1.148 20 Y CB -1.426 36.962 38.460 -0.119 0.000 0.981 20 Y HN 0.149 nan 8.280 nan 0.000 0.507 21 Y N 1.020 121.175 120.300 -0.242 0.000 2.040 21 Y HA -0.385 4.165 4.550 0.000 0.000 0.275 21 Y C 2.393 177.962 175.900 -0.553 0.000 1.171 21 Y CA 2.506 60.422 58.100 -0.307 0.000 1.123 21 Y CB -0.993 37.412 38.460 -0.093 0.000 0.963 21 Y HN 0.270 nan 8.280 nan 0.000 0.493 22 N N -0.558 117.952 118.700 -0.317 0.000 2.223 22 N HA -0.175 4.565 4.740 0.000 0.000 0.185 22 N C 1.807 176.962 175.510 -0.590 0.000 1.016 22 N CA 1.129 53.957 53.050 -0.371 0.000 0.863 22 N CB -0.334 38.061 38.487 -0.153 0.000 0.983 22 N HN 0.511 nan 8.380 nan 0.000 0.429 23 A N 0.406 122.750 122.820 -0.793 0.000 1.897 23 A HA 0.108 4.428 4.320 0.000 0.000 0.215 23 A C 2.254 179.378 177.584 -0.767 0.000 1.181 23 A CA 1.401 52.953 52.037 -0.809 0.000 0.620 23 A CB -0.935 17.374 19.000 -1.152 0.000 0.821 23 A HN 0.346 nan 8.150 nan 0.000 0.443 24 A N -1.258 120.986 122.820 -0.959 0.000 1.986 24 A HA 0.202 4.522 4.320 0.000 0.000 0.220 24 A C 2.257 179.434 177.584 -0.678 0.000 1.171 24 A CA 1.965 53.503 52.037 -0.831 0.000 0.640 24 A CB -1.319 17.153 19.000 -0.881 0.000 0.811 24 A HN 1.992 nan 8.150 nan 0.000 0.451 25 G N -1.771 106.532 108.800 -0.829 0.000 2.168 25 G HA2 -0.386 3.574 3.960 0.000 0.000 0.257 25 G HA3 -0.386 3.574 3.960 0.000 0.000 0.257 25 G C 0.593 175.162 174.900 -0.551 0.000 0.997 25 G CA 0.869 45.557 45.100 -0.686 0.000 0.708 25 G HN 1.181 nan 8.290 nan 0.000 0.520 26 F N 0.685 120.379 119.950 -0.427 0.000 2.259 26 F HA 0.035 4.562 4.527 0.000 0.000 0.298 26 F C 2.075 177.702 175.800 -0.289 0.000 1.088 26 F CA 0.774 58.587 58.000 -0.311 0.000 1.358 26 F CB -0.789 38.072 39.000 -0.233 0.000 1.040 26 F HN 0.139 nan 8.300 nan 0.000 0.505 27 N N 1.940 120.384 118.700 -0.427 0.000 2.192 27 N HA -0.224 4.516 4.740 0.000 0.000 0.188 27 N C 1.295 176.631 175.510 -0.290 0.000 1.013 27 N CA 1.681 54.598 53.050 -0.222 0.000 0.863 27 N CB -0.706 37.619 38.487 -0.271 0.000 0.990 27 N HN 0.449 nan 8.380 nan 0.000 0.430 28 K N 0.270 120.280 120.400 -0.651 0.000 2.283 28 K HA 0.109 4.429 4.320 0.000 0.000 0.202 28 K C 1.016 177.402 176.600 -0.357 0.000 1.048 28 K CA 0.565 56.280 56.287 -0.954 0.000 0.948 28 K CB 0.030 31.900 32.500 -1.051 0.000 0.742 28 K HN 0.213 nan 8.250 nan 0.000 0.458 29 L N -0.209 120.896 121.223 -0.197 0.000 2.928 29 L HA 0.258 4.598 4.340 0.000 0.000 0.246 29 L C 0.770 177.629 176.870 -0.019 0.000 1.239 29 L CA -0.208 54.583 54.840 -0.082 0.000 1.035 29 L CB 0.278 42.288 42.059 -0.081 0.000 1.360 29 L HN 0.292 nan 8.230 nan 0.000 0.529 30 G N 0.605 109.424 108.800 0.032 0.000 2.186 30 G HA2 -0.308 3.652 3.960 0.000 0.000 0.266 30 G HA3 -0.308 3.652 3.960 0.000 0.000 0.266 30 G C 0.413 175.371 174.900 0.098 0.000 0.982 30 G CA 0.326 45.480 45.100 0.091 0.000 0.670 30 G HN 0.323 nan 8.290 nan 0.000 0.533 31 L N -0.719 120.563 121.223 0.097 0.000 2.453 31 L HA 0.594 4.934 4.340 0.000 0.000 0.261 31 L C 1.103 178.109 176.870 0.226 0.000 1.179 31 L CA -0.287 54.624 54.840 0.117 0.000 0.813 31 L CB 1.004 43.116 42.059 0.088 0.000 1.110 31 L HN 0.266 nan 8.230 nan 0.000 0.466 32 M N 0.673 120.378 119.600 0.175 0.000 2.705 32 M HA 0.289 4.769 4.480 0.000 0.000 0.311 32 M C 1.085 177.381 176.300 -0.007 0.000 1.214 32 M CA -0.406 55.029 55.300 0.226 0.000 0.920 32 M CB 2.078 34.834 32.600 0.259 0.000 1.687 32 M HN 0.482 nan 8.290 nan 0.000 0.481 33 R N 0.635 121.144 120.500 0.015 0.000 2.096 33 R HA -0.185 4.155 4.340 0.000 0.000 0.240 33 R C 0.702 176.790 176.300 -0.354 0.000 1.139 33 R CA 2.279 58.164 56.100 -0.359 0.000 0.952 33 R CB -0.131 30.182 30.300 0.021 0.000 0.854 33 R HN 0.709 nan 8.270 nan 0.000 0.436 34 D N 0.533 120.769 120.400 -0.273 0.000 2.309 34 D HA -0.112 4.528 4.640 0.000 0.000 0.212 34 D C 0.975 177.153 176.300 -0.203 0.000 0.968 34 D CA 0.913 54.699 54.000 -0.357 0.000 0.882 34 D CB -0.210 40.129 40.800 -0.769 0.000 0.918 34 D HN 0.301 nan 8.370 nan 0.000 0.503 35 D N -0.813 119.529 120.400 -0.097 0.000 2.347 35 D HA -0.067 4.573 4.640 0.000 0.000 0.215 35 D C 1.984 178.211 176.300 -0.121 0.000 0.976 35 D CA 0.847 54.833 54.000 -0.024 0.000 0.884 35 D CB -0.131 40.674 40.800 0.009 0.000 0.915 35 D HN 0.327 nan 8.370 nan 0.000 0.526 36 T N -2.039 112.371 114.554 -0.240 0.000 3.044 36 T HA 0.074 4.424 4.350 0.000 0.000 0.250 36 T C 1.036 175.647 174.700 -0.148 0.000 1.081 36 T CA -0.487 61.468 62.100 -0.243 0.000 1.040 36 T CB 0.288 68.874 68.868 -0.469 0.000 0.962 36 T HN -0.107 nan 8.240 nan 0.000 0.506 37 I N 3.478 123.970 120.570 -0.131 0.000 2.845 37 I HA -0.019 4.151 4.170 0.000 0.000 0.296 37 I C 0.707 176.829 176.117 0.009 0.000 1.216 37 I CA -0.074 61.190 61.300 -0.060 0.000 1.438 37 I CB -0.038 37.918 38.000 -0.073 0.000 1.342 37 I HN 0.481 nan 8.210 nan 0.000 0.577 38 H N 7.449 126.486 119.070 -0.055 0.000 2.803 38 H HA 0.092 4.648 4.556 0.000 0.000 0.330 38 H C -0.333 174.980 175.328 -0.026 0.000 1.057 38 H CA -0.353 55.673 56.048 -0.037 0.000 1.458 38 H CB 0.569 30.314 29.762 -0.028 0.000 1.470 38 H HN 0.529 nan 8.280 nan 0.000 0.560 39 E N 4.793 124.698 120.200 -0.492 0.000 1.865 39 E HA -0.019 4.331 4.350 0.000 0.000 0.269 39 E C -0.181 176.141 176.600 -0.463 0.000 1.177 39 E CA -0.408 55.767 56.400 -0.375 0.000 0.932 39 E CB 0.160 29.745 29.700 -0.192 0.000 1.066 39 E HN 0.592 nan 8.360 nan 0.000 0.405 40 N N 1.250 119.763 118.700 -0.313 0.000 2.566 40 N HA 0.081 4.821 4.740 0.000 0.000 0.299 40 N C 0.473 175.926 175.510 -0.094 0.000 1.277 40 N CA -0.504 52.436 53.050 -0.183 0.000 0.965 40 N CB 0.552 38.982 38.487 -0.095 0.000 1.142 40 N HN -0.057 nan 8.380 nan 0.000 0.596 41 D N -0.541 119.827 120.400 -0.052 0.000 2.104 41 D HA -0.159 4.481 4.640 0.000 0.000 0.194 41 D C 0.791 177.079 176.300 -0.019 0.000 0.994 41 D CA 1.403 55.385 54.000 -0.030 0.000 0.830 41 D CB -0.383 40.408 40.800 -0.015 0.000 0.959 41 D HN 0.558 nan 8.370 nan 0.000 0.452 42 D N 0.544 120.936 120.400 -0.013 0.000 2.116 42 D HA -0.121 4.519 4.640 0.000 0.000 0.193 42 D C 2.335 178.636 176.300 0.002 0.000 0.998 42 D CA 0.565 54.566 54.000 0.001 0.000 0.836 42 D CB -0.431 40.372 40.800 0.005 0.000 0.951 42 D HN 0.106 nan 8.370 nan 0.000 0.449 43 V N 0.503 120.407 119.914 -0.017 0.000 2.427 43 V HA -0.205 3.915 4.120 0.000 0.000 0.248 43 V C 2.387 178.475 176.094 -0.010 0.000 1.051 43 V CA 1.396 63.685 62.300 -0.017 0.000 1.048 43 V CB -0.337 31.456 31.823 -0.051 0.000 0.666 43 V HN 0.064 nan 8.190 nan 0.000 0.456 44 K N 0.133 120.518 120.400 -0.025 0.000 2.097 44 K HA -0.223 4.097 4.320 0.000 0.000 0.206 44 K C 2.129 178.732 176.600 0.005 0.000 1.049 44 K CA 1.566 57.845 56.287 -0.013 0.000 0.933 44 K CB -0.145 32.341 32.500 -0.024 0.000 0.717 44 K HN 0.446 nan 8.250 nan 0.000 0.442 45 E N 0.074 120.277 120.200 0.005 0.000 2.072 45 E HA -0.065 4.285 4.350 0.000 0.000 0.190 45 E C 1.633 178.245 176.600 0.020 0.000 0.982 45 E CA 1.412 57.818 56.400 0.010 0.000 0.803 45 E CB -0.234 29.474 29.700 0.014 0.000 0.755 45 E HN 0.286 nan 8.360 nan 0.000 0.453 46 A N 1.026 123.868 122.820 0.037 0.000 1.877 46 A HA -0.142 4.178 4.320 0.000 0.000 0.216 46 A C 2.131 179.718 177.584 0.005 0.000 1.186 46 A CA 1.548 53.622 52.037 0.061 0.000 0.620 46 A CB -0.680 18.381 19.000 0.101 0.000 0.822 46 A HN 0.340 nan 8.150 nan 0.000 0.443 47 I N -0.108 120.483 120.570 0.035 0.000 2.194 47 I HA -0.250 3.920 4.170 0.000 0.000 0.246 47 I C 2.511 178.668 176.117 0.067 0.000 1.093 47 I CA 1.852 63.197 61.300 0.076 0.000 1.355 47 I CB -1.316 36.746 38.000 0.104 0.000 1.046 47 I HN 0.441 nan 8.210 nan 0.000 0.413 48 R N 1.030 121.541 120.500 0.017 0.000 2.081 48 R HA -0.135 4.205 4.340 0.000 0.000 0.235 48 R C 2.307 178.556 176.300 -0.086 0.000 1.131 48 R CA 1.325 57.403 56.100 -0.037 0.000 0.960 48 R CB -0.080 30.202 30.300 -0.031 0.000 0.856 48 R HN 0.315 nan 8.270 nan 0.000 0.436 49 R N 0.314 120.759 120.500 -0.093 0.000 2.316 49 R HA 0.055 4.395 4.340 0.000 0.000 0.202 49 R C 0.493 176.596 176.300 -0.329 0.000 1.029 49 R CA 0.068 56.087 56.100 -0.136 0.000 1.018 49 R CB -0.167 30.113 30.300 -0.034 0.000 0.888 49 R HN 0.195 nan 8.270 nan 0.000 0.471 50 L N 2.415 123.416 121.223 -0.371 0.000 2.483 50 L HA 0.088 4.428 4.340 0.000 0.000 0.275 50 L C -1.873 174.879 176.870 -0.198 0.000 1.220 50 L CA -1.733 52.851 54.840 -0.425 0.000 0.833 50 L CB -0.047 41.920 42.059 -0.153 0.000 1.102 50 L HN -0.122 nan 8.230 nan 0.000 0.490 51 P HA 0.102 nan 4.420 nan 0.000 0.276 51 P C 0.205 177.499 177.300 -0.010 0.000 1.244 51 P CA -0.496 62.581 63.100 -0.038 0.000 0.801 51 P CB 0.802 32.513 31.700 0.019 0.000 1.006 52 E N 2.326 122.518 120.200 -0.013 0.000 2.086 52 E HA -0.316 4.034 4.350 0.000 0.000 0.205 52 E C 1.499 178.125 176.600 0.043 0.000 1.027 52 E CA 2.734 59.138 56.400 0.005 0.000 0.830 52 E CB -0.973 28.719 29.700 -0.013 0.000 0.751 52 E HN 0.675 nan 8.360 nan 0.000 0.456 53 N N -0.437 118.274 118.700 0.018 0.000 2.043 53 N HA -0.198 4.542 4.740 0.000 0.000 0.193 53 N C 2.144 177.641 175.510 -0.021 0.000 1.037 53 N CA 1.666 54.719 53.050 0.004 0.000 0.851 53 N CB -0.617 37.869 38.487 -0.002 0.000 1.027 53 N HN 0.188 nan 8.380 nan 0.000 0.422 54 L N -0.763 120.434 121.223 -0.045 0.000 2.012 54 L HA -0.200 4.141 4.340 0.000 0.000 0.210 54 L C 2.644 179.415 176.870 -0.165 0.000 1.073 54 L CA 1.540 56.288 54.840 -0.153 0.000 0.748 54 L CB -0.770 41.205 42.059 -0.139 0.000 0.891 54 L HN 0.258 nan 8.230 nan 0.000 0.431 55 Y N 1.249 121.455 120.300 -0.156 0.000 2.128 55 Y HA -0.335 4.215 4.550 0.000 0.000 0.284 55 Y C 2.339 178.189 175.900 -0.084 0.000 1.154 55 Y CA 2.001 60.029 58.100 -0.119 0.000 1.149 55 Y CB -0.138 38.267 38.460 -0.091 0.000 0.976 55 Y HN 0.241 nan 8.280 nan 0.000 0.505 56 D N 0.033 120.491 120.400 0.097 0.000 2.117 56 D HA -0.170 4.470 4.640 0.000 0.000 0.197 56 D C 1.738 178.018 176.300 -0.034 0.000 0.987 56 D CA 1.588 55.615 54.000 0.046 0.000 0.829 56 D CB -0.424 40.418 40.800 0.071 0.000 0.961 56 D HN 0.445 nan 8.370 nan 0.000 0.460 57 D N 0.267 120.629 120.400 -0.064 0.000 2.117 57 D HA -0.134 4.506 4.640 0.000 0.000 0.197 57 D C 2.029 178.279 176.300 -0.084 0.000 0.987 57 D CA 0.588 54.561 54.000 -0.045 0.000 0.829 57 D CB -0.208 40.535 40.800 -0.094 0.000 0.961 57 D HN 0.194 nan 8.370 nan 0.000 0.460 58 R N 0.925 121.282 120.500 -0.239 0.000 2.083 58 R HA -0.148 4.192 4.340 0.000 0.000 0.237 58 R C 2.321 178.501 176.300 -0.199 0.000 1.137 58 R CA 1.647 57.597 56.100 -0.249 0.000 0.951 58 R CB -0.415 29.683 30.300 -0.338 0.000 0.851 58 R HN 0.199 nan 8.270 nan 0.000 0.434 59 V N -0.013 119.741 119.914 -0.266 0.000 2.407 59 V HA -0.199 3.921 4.120 0.000 0.000 0.248 59 V C 1.906 177.966 176.094 -0.057 0.000 1.055 59 V CA 2.053 64.243 62.300 -0.184 0.000 1.049 59 V CB -0.706 31.001 31.823 -0.193 0.000 0.662 59 V HN 0.428 nan 8.190 nan 0.000 0.455 60 F N 1.186 121.071 119.950 -0.108 0.000 2.186 60 F HA -0.020 4.507 4.527 0.000 0.000 0.299 60 F C 2.554 178.325 175.800 -0.047 0.000 1.090 60 F CA 1.989 59.952 58.000 -0.062 0.000 1.307 60 F CB -0.154 38.819 39.000 -0.046 0.000 1.019 60 F HN 0.054 nan 8.300 nan 0.000 0.489 61 R N 0.203 120.615 120.500 -0.147 0.000 2.070 61 R HA -0.174 4.166 4.340 0.000 0.000 0.233 61 R C 2.169 178.337 176.300 -0.219 0.000 1.137 61 R CA 1.818 57.805 56.100 -0.188 0.000 0.945 61 R CB -0.540 29.739 30.300 -0.035 0.000 0.845 61 R HN 0.270 nan 8.270 nan 0.000 0.430 62 I N 1.392 121.868 120.570 -0.157 0.000 2.194 62 I HA -0.313 3.857 4.170 0.000 0.000 0.246 62 I C 2.319 178.335 176.117 -0.168 0.000 1.093 62 I CA 1.584 62.803 61.300 -0.135 0.000 1.355 62 I CB -0.934 37.001 38.000 -0.109 0.000 1.046 62 I HN 0.202 nan 8.210 nan 0.000 0.413 63 K N 0.761 121.031 120.400 -0.217 0.000 2.057 63 K HA -0.169 4.151 4.320 0.000 0.000 0.206 63 K C 2.414 178.844 176.600 -0.284 0.000 1.050 63 K CA 1.047 57.206 56.287 -0.214 0.000 0.935 63 K CB -0.049 32.341 32.500 -0.183 0.000 0.715 63 K HN 0.059 nan 8.250 nan 0.000 0.439 64 R N 0.039 120.247 120.500 -0.488 0.000 2.081 64 R HA -0.111 4.229 4.340 0.000 0.000 0.235 64 R C 2.112 178.280 176.300 -0.220 0.000 1.131 64 R CA 1.445 57.282 56.100 -0.438 0.000 0.960 64 R CB -0.282 29.668 30.300 -0.584 0.000 0.856 64 R HN 0.311 nan 8.270 nan 0.000 0.436 65 A N 1.045 123.755 122.820 -0.183 0.000 1.855 65 A HA -0.109 4.211 4.320 0.000 0.000 0.215 65 A C 2.256 179.784 177.584 -0.093 0.000 1.191 65 A CA 0.975 52.945 52.037 -0.113 0.000 0.613 65 A CB -0.605 18.340 19.000 -0.092 0.000 0.829 65 A HN 0.285 nan 8.150 nan 0.000 0.442 66 L N -0.331 120.835 121.223 -0.095 0.000 2.081 66 L HA -0.246 4.094 4.340 0.000 0.000 0.212 66 L C 2.380 179.213 176.870 -0.063 0.000 1.080 66 L CA 1.855 56.652 54.840 -0.071 0.000 0.754 66 L CB -0.621 41.398 42.059 -0.066 0.000 0.893 66 L HN 0.539 nan 8.230 nan 0.000 0.433 67 D N 0.152 120.508 120.400 -0.074 0.000 2.097 67 D HA -0.172 4.468 4.640 0.000 0.000 0.197 67 D C 2.279 178.552 176.300 -0.045 0.000 0.984 67 D CA 1.205 55.171 54.000 -0.056 0.000 0.826 67 D CB 0.025 40.786 40.800 -0.065 0.000 0.973 67 D HN 0.181 nan 8.370 nan 0.000 0.460 68 L N -0.037 121.154 121.223 -0.054 0.000 2.017 68 L HA -0.145 4.195 4.340 0.000 0.000 0.208 68 L C 2.623 179.469 176.870 -0.040 0.000 1.073 68 L CA 1.350 56.165 54.840 -0.041 0.000 0.745 68 L CB -0.738 41.294 42.059 -0.044 0.000 0.894 68 L HN 0.118 nan 8.230 nan 0.000 0.432 69 S N -0.241 115.429 115.700 -0.050 0.000 2.419 69 S HA -0.276 4.194 4.470 0.000 0.000 0.235 69 S C 2.028 176.605 174.600 -0.037 0.000 1.019 69 S CA 1.687 59.858 58.200 -0.047 0.000 0.982 69 S CB -0.224 62.946 63.200 -0.051 0.000 0.789 69 S HN 0.400 nan 8.310 nan 0.000 0.490 70 M N 1.737 121.317 119.600 -0.034 0.000 2.098 70 M HA -0.074 4.406 4.480 0.000 0.000 0.262 70 M C 1.942 178.229 176.300 -0.021 0.000 1.072 70 M CA 1.732 57.016 55.300 -0.026 0.000 1.133 70 M CB -0.291 32.295 32.600 -0.024 0.000 1.344 70 M HN 0.416 nan 8.290 nan 0.000 0.414 71 R N 0.412 120.900 120.500 -0.019 0.000 2.363 71 R HA 0.131 4.471 4.340 0.000 0.000 0.236 71 R C 0.102 176.394 176.300 -0.014 0.000 0.966 71 R CA 0.156 56.248 56.100 -0.013 0.000 1.100 71 R CB -0.583 29.713 30.300 -0.008 0.000 1.125 71 R HN 0.556 nan 8.270 nan 0.000 0.514 72 Q N 0.419 120.207 119.800 -0.021 0.000 2.437 72 Q HA -0.213 4.127 4.340 0.000 0.000 0.274 72 Q C -0.419 175.569 176.000 -0.020 0.000 1.165 72 Q CA 0.956 56.744 55.803 -0.025 0.000 0.925 72 Q CB -0.677 28.047 28.738 -0.024 0.000 1.327 72 Q HN 0.542 nan 8.270 nan 0.000 0.505 73 Q N -0.490 119.301 119.800 -0.015 0.000 2.239 73 Q HA 0.743 5.083 4.340 0.000 0.000 0.193 73 Q C -0.029 175.966 176.000 -0.008 0.000 1.004 73 Q CA -0.503 55.298 55.803 -0.002 0.000 1.040 73 Q CB 1.304 30.047 28.738 0.009 0.000 1.149 73 Q HN 0.341 nan 8.270 nan 0.000 0.535 74 I N -0.182 120.400 120.570 0.021 0.000 3.066 74 I HA 0.231 4.401 4.170 0.000 0.000 0.307 74 I C -1.144 175.043 176.117 0.116 0.000 1.366 74 I CA -0.660 60.657 61.300 0.027 0.000 0.972 74 I CB 2.296 40.296 38.000 0.000 0.000 1.307 74 I HN 0.369 nan 8.210 nan 0.000 0.470 75 L N 4.958 126.286 121.223 0.175 0.000 2.417 75 L HA 0.335 4.675 4.340 0.000 0.000 0.268 75 L C -2.153 174.950 176.870 0.388 0.000 1.158 75 L CA -1.473 53.524 54.840 0.263 0.000 0.819 75 L CB 0.249 42.476 42.059 0.280 0.000 1.112 75 L HN 0.277 nan 8.230 nan 0.000 0.458 76 P HA -0.077 nan 4.420 nan 0.000 0.266 76 P C 0.203 177.368 177.300 -0.224 0.000 1.186 76 P CA 0.111 63.225 63.100 0.024 0.000 0.767 76 P CB 0.465 32.160 31.700 -0.009 0.000 0.820 77 K N 2.514 122.560 120.400 -0.591 0.000 2.160 77 K HA -0.230 4.090 4.320 0.000 0.000 0.206 77 K C 1.186 177.248 176.600 -0.897 0.000 1.047 77 K CA 1.821 57.230 56.287 -1.464 0.000 0.930 77 K CB 0.021 31.789 32.500 -1.220 0.000 0.720 77 K HN 0.481 nan 8.250 nan 0.000 0.450 78 E N -0.061 119.894 120.200 -0.408 0.000 2.274 78 E HA -0.161 4.189 4.350 0.000 0.000 0.194 78 E C 1.367 177.919 176.600 -0.079 0.000 0.996 78 E CA 0.777 57.058 56.400 -0.198 0.000 0.840 78 E CB 0.051 29.679 29.700 -0.119 0.000 0.772 78 E HN 0.402 nan 8.360 nan 0.000 0.491 79 Q N -0.186 119.593 119.800 -0.035 0.000 2.280 79 Q HA 0.032 4.372 4.340 0.000 0.000 0.201 79 Q C -0.434 175.722 176.000 0.260 0.000 0.890 79 Q CA -0.315 55.552 55.803 0.106 0.000 0.947 79 Q CB 0.270 29.079 28.738 0.117 0.000 1.081 79 Q HN 0.206 nan 8.270 nan 0.000 0.502 80 W N 1.920 123.243 121.300 0.038 0.000 2.170 80 W HA 0.097 4.757 4.660 0.000 0.000 0.336 80 W C 1.017 177.584 176.519 0.080 0.000 1.283 80 W CA -0.980 56.391 57.345 0.043 0.000 1.224 80 W CB 0.063 29.538 29.460 0.024 0.000 1.132 80 W HN -0.152 nan 8.180 nan 0.000 0.571 81 T N 2.123 116.880 114.554 0.339 0.000 2.851 81 T HA 0.270 4.620 4.350 0.000 0.000 0.298 81 T C 0.008 174.913 174.700 0.343 0.000 0.977 81 T CA -0.482 61.794 62.100 0.294 0.000 1.126 81 T CB 0.203 69.239 68.868 0.280 0.000 0.916 81 T HN 0.310 nan 8.240 nan 0.000 0.529 82 K N 3.617 124.164 120.400 0.245 0.000 2.249 82 K HA 0.192 4.512 4.320 0.000 0.000 0.280 82 K C -0.121 176.545 176.600 0.110 0.000 1.033 82 K CA -0.704 55.707 56.287 0.207 0.000 0.946 82 K CB 0.757 33.335 32.500 0.130 0.000 1.005 82 K HN 0.727 nan 8.250 nan 0.000 0.469 83 Y N 2.541 122.729 120.300 -0.186 0.000 2.652 83 Y HA -0.182 4.368 4.550 0.000 0.000 0.344 83 Y C 0.379 176.105 175.900 -0.290 0.000 1.254 83 Y CA 0.564 58.262 58.100 -0.670 0.000 1.480 83 Y CB 0.393 38.440 38.460 -0.688 0.000 1.345 83 Y HN 0.739 nan 8.280 nan 0.000 0.617 84 E N 3.569 123.195 120.200 -0.957 0.000 2.149 84 E HA -0.348 4.002 4.350 0.000 0.000 0.191 84 E C 0.102 176.573 176.600 -0.215 0.000 1.384 84 E CA 1.281 57.329 56.400 -0.586 0.000 0.698 84 E CB -0.855 28.462 29.700 -0.639 0.000 1.086 84 E HN 0.809 nan 8.360 nan 0.000 0.338 85 E N 0.062 120.176 120.200 -0.142 0.000 2.436 85 E HA -0.032 4.318 4.350 0.000 0.000 0.167 85 E C -0.517 176.081 176.600 -0.003 0.000 0.898 85 E CA -0.111 56.267 56.400 -0.036 0.000 1.354 85 E CB 0.430 30.136 29.700 0.010 0.000 1.442 85 E HN 0.157 nan 8.360 nan 0.000 0.671 86 D N 2.249 122.614 120.400 -0.058 0.000 2.468 86 D HA 0.056 4.696 4.640 0.000 0.000 0.218 86 D C -0.620 175.690 176.300 0.018 0.000 1.155 86 D CA -0.128 53.889 54.000 0.029 0.000 0.924 86 D CB 0.479 41.301 40.800 0.037 0.000 1.029 86 D HN -0.040 nan 8.370 nan 0.000 0.515 87 K N 1.772 122.219 120.400 0.077 0.000 2.383 87 K HA 0.051 4.371 4.320 0.000 0.000 0.286 87 K C 0.442 177.096 176.600 0.089 0.000 1.051 87 K CA -0.167 56.173 56.287 0.088 0.000 0.974 87 K CB 0.937 33.522 32.500 0.142 0.000 0.968 87 K HN 0.342 nan 8.250 nan 0.000 0.475 88 S N 3.164 118.871 115.700 0.012 0.000 3.940 88 S HA 0.051 4.521 4.470 0.000 0.000 0.210 88 S C 1.225 175.779 174.600 -0.076 0.000 1.419 88 S CA -0.727 57.419 58.200 -0.089 0.000 0.912 88 S CB -0.611 62.542 63.200 -0.078 0.000 1.489 88 S HN 0.610 nan 8.310 nan 0.000 0.469 89 Y N 0.754 121.093 120.300 0.065 0.000 2.256 89 Y HA -0.011 4.539 4.550 0.000 0.000 0.288 89 Y C 1.600 177.612 175.900 0.188 0.000 1.155 89 Y CA 0.662 58.828 58.100 0.110 0.000 1.203 89 Y CB -0.410 38.108 38.460 0.097 0.000 0.980 89 Y HN 0.458 nan 8.280 nan 0.000 0.530 90 L N 0.299 121.376 121.223 -0.243 0.000 2.095 90 L HA -0.112 4.228 4.340 0.000 0.000 0.204 90 L C 2.601 179.523 176.870 0.086 0.000 1.080 90 L CA 1.479 56.334 54.840 0.024 0.000 0.759 90 L CB -0.438 41.501 42.059 -0.200 0.000 0.914 90 L HN 0.361 nan 8.230 nan 0.000 0.439 91 E N 0.309 120.486 120.200 -0.038 0.000 2.132 91 E HA -0.286 4.064 4.350 0.000 0.000 0.218 91 E C -0.734 175.851 176.600 -0.025 0.000 1.058 91 E CA 2.528 58.909 56.400 -0.031 0.000 0.882 91 E CB -0.638 29.032 29.700 -0.051 0.000 0.774 91 E HN 0.339 nan 8.360 nan 0.000 0.467 92 P HA -0.147 nan 4.420 nan 0.000 0.217 92 P C 0.582 177.758 177.300 -0.207 0.000 1.150 92 P CA 1.400 64.390 63.100 -0.183 0.000 0.832 92 P CB -0.141 31.369 31.700 -0.317 0.000 0.787 93 Y N -1.040 119.272 120.300 0.020 0.000 2.220 93 Y HA -0.060 4.490 4.550 0.000 0.000 0.291 93 Y C 2.518 178.426 175.900 0.012 0.000 1.129 93 Y CA 0.769 58.884 58.100 0.025 0.000 1.161 93 Y CB -1.244 37.244 38.460 0.046 0.000 0.997 93 Y HN -0.160 nan 8.280 nan 0.000 0.522 94 L N 0.394 121.705 121.223 0.147 0.000 2.046 94 L HA -0.273 4.067 4.340 0.000 0.000 0.208 94 L C 2.538 179.432 176.870 0.041 0.000 1.077 94 L CA 1.720 56.606 54.840 0.076 0.000 0.747 94 L CB -0.390 41.693 42.059 0.040 0.000 0.896 94 L HN 0.263 nan 8.230 nan 0.000 0.432 95 K N -0.029 120.381 120.400 0.017 0.000 2.032 95 K HA -0.296 4.024 4.320 0.000 0.000 0.209 95 K C 1.949 178.553 176.600 0.007 0.000 1.048 95 K CA 2.053 58.341 56.287 0.002 0.000 0.927 95 K CB 0.008 32.498 32.500 -0.018 0.000 0.712 95 K HN 0.161 nan 8.250 nan 0.000 0.441 96 E N 0.279 120.483 120.200 0.006 0.000 2.150 96 E HA -0.110 4.240 4.350 0.000 0.000 0.193 96 E C 1.737 178.355 176.600 0.029 0.000 0.985 96 E CA 0.975 57.382 56.400 0.012 0.000 0.814 96 E CB 0.005 29.707 29.700 0.004 0.000 0.752 96 E HN 0.127 nan 8.360 nan 0.000 0.466 97 V N 0.457 120.398 119.914 0.045 0.000 2.427 97 V HA -0.203 3.917 4.120 0.000 0.000 0.248 97 V C 2.286 178.397 176.094 0.029 0.000 1.051 97 V CA 1.623 63.947 62.300 0.041 0.000 1.048 97 V CB -0.360 31.493 31.823 0.051 0.000 0.666 97 V HN 0.312 nan 8.190 nan 0.000 0.456 98 I N -0.383 120.202 120.570 0.026 0.000 2.252 98 I HA -0.207 3.963 4.170 0.000 0.000 0.245 98 I C 2.735 178.865 176.117 0.023 0.000 1.102 98 I CA 1.487 62.800 61.300 0.022 0.000 1.385 98 I CB -0.413 37.598 38.000 0.018 0.000 1.064 98 I HN 0.193 nan 8.210 nan 0.000 0.414 99 R N 1.164 121.677 120.500 0.021 0.000 2.096 99 R HA -0.209 4.131 4.340 0.000 0.000 0.235 99 R C 2.018 178.335 176.300 0.029 0.000 1.127 99 R CA 1.746 57.860 56.100 0.023 0.000 0.968 99 R CB -0.143 30.167 30.300 0.017 0.000 0.861 99 R HN 0.412 nan 8.270 nan 0.000 0.440 100 E N -0.162 120.053 120.200 0.025 0.000 2.072 100 E HA -0.201 4.149 4.350 0.000 0.000 0.191 100 E C 2.182 178.797 176.600 0.025 0.000 0.985 100 E CA 1.057 57.470 56.400 0.021 0.000 0.801 100 E CB -0.074 29.635 29.700 0.014 0.000 0.750 100 E HN 0.271 nan 8.360 nan 0.000 0.452 101 R N 0.940 121.455 120.500 0.025 0.000 2.075 101 R HA -0.115 4.225 4.340 0.000 0.000 0.232 101 R C 1.963 178.287 176.300 0.040 0.000 1.126 101 R CA 1.099 57.216 56.100 0.028 0.000 0.963 101 R CB 0.155 30.469 30.300 0.023 0.000 0.858 101 R HN -0.061 nan 8.270 nan 0.000 0.435 102 K N 0.611 121.036 120.400 0.042 0.000 2.147 102 K HA -0.200 4.120 4.320 0.000 0.000 0.205 102 K C 1.874 178.519 176.600 0.075 0.000 1.049 102 K CA 1.455 57.772 56.287 0.049 0.000 0.936 102 K CB -0.119 32.405 32.500 0.039 0.000 0.722 102 K HN 0.432 nan 8.250 nan 0.000 0.446 103 E N 1.106 121.358 120.200 0.086 0.000 2.106 103 E HA -0.153 4.197 4.350 0.000 0.000 0.192 103 E C 2.031 178.749 176.600 0.197 0.000 0.984 103 E CA 0.780 57.268 56.400 0.146 0.000 0.806 103 E CB 0.149 29.922 29.700 0.121 0.000 0.750 103 E HN 0.166 nan 8.360 nan 0.000 0.458 104 R N 0.398 120.964 120.500 0.110 0.000 2.073 104 R HA -0.146 4.194 4.340 0.000 0.000 0.234 104 R C 2.353 178.742 176.300 0.150 0.000 1.134 104 R CA 1.873 58.035 56.100 0.102 0.000 0.952 104 R CB -0.141 30.183 30.300 0.041 0.000 0.850 104 R HN 0.265 nan 8.270 nan 0.000 0.433 105 E N 0.003 120.267 120.200 0.107 0.000 2.118 105 E HA -0.198 4.152 4.350 0.000 0.000 0.195 105 E C 1.938 178.598 176.600 0.099 0.000 0.992 105 E CA 0.977 57.430 56.400 0.089 0.000 0.804 105 E CB 0.086 29.821 29.700 0.058 0.000 0.741 105 E HN 0.231 nan 8.360 nan 0.000 0.458 106 E N -0.130 120.140 120.200 0.117 0.000 2.072 106 E HA -0.173 4.177 4.350 0.000 0.000 0.191 106 E C 1.674 178.306 176.600 0.053 0.000 0.985 106 E CA 0.842 57.282 56.400 0.066 0.000 0.801 106 E CB -0.353 29.376 29.700 0.049 0.000 0.750 106 E HN 0.400 nan 8.360 nan 0.000 0.452 107 W N 1.207 122.509 121.300 0.002 0.000 2.374 107 W HA -0.076 4.584 4.660 0.000 0.000 0.288 107 W C 2.328 178.848 176.519 0.002 0.000 1.218 107 W CA 1.580 58.926 57.345 0.002 0.000 1.245 107 W CB -0.352 29.110 29.460 0.002 0.000 1.126 107 W HN 0.057 nan 8.180 nan 0.000 0.545 108 A N -0.334 122.618 122.820 0.220 0.000 2.216 108 A HA -0.124 4.196 4.320 0.000 0.000 0.214 108 A C 1.790 179.413 177.584 0.066 0.000 1.160 108 A CA 1.263 53.378 52.037 0.131 0.000 0.725 108 A CB -0.435 18.624 19.000 0.099 0.000 0.784 108 A HN 0.336 nan 8.150 nan 0.000 0.472 109 K N 0.420 120.840 120.400 0.032 0.000 2.242 109 K HA 0.010 4.330 4.320 0.000 0.000 0.200 109 K C 0.785 177.368 176.600 -0.028 0.000 1.050 109 K CA 0.549 56.835 56.287 -0.003 0.000 0.981 109 K CB 0.064 32.554 32.500 -0.017 0.000 0.795 109 K HN 0.642 nan 8.250 nan 0.000 0.477 110 K N 0.000 120.361 120.400 -0.064 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.231 56.287 -0.093 0.000 0.838 110 K CB 0.000 32.379 32.500 -0.202 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543