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 1t0m_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.144 176.117 0.046 0.000 1.063 1 I CA 0.000 61.300 61.300 0.001 0.000 1.566 1 I CB 0.000 37.974 38.000 -0.043 0.000 1.214 2 Q N 4.126 123.980 119.800 0.089 0.000 2.375 2 Q HA 0.637 4.974 4.340 -0.005 0.000 0.271 2 Q C -1.103 175.010 176.000 0.188 0.000 1.074 2 Q CA -1.036 54.877 55.803 0.182 0.000 0.808 2 Q CB 3.668 32.517 28.738 0.184 0.000 1.327 2 Q HN 0.382 nan 8.270 nan 0.000 0.441 3 K N 1.319 121.880 120.400 0.268 0.000 2.323 3 K HA 0.408 4.725 4.320 -0.005 0.000 0.259 3 K C -0.907 175.800 176.600 0.179 0.000 0.947 3 K CA -0.562 55.846 56.287 0.201 0.000 0.819 3 K CB 1.944 34.564 32.500 0.201 0.000 1.109 3 K HN 0.431 nan 8.250 nan 0.000 0.429 4 T N 5.340 119.967 114.554 0.121 0.000 2.851 4 T HA 0.133 4.480 4.350 -0.005 0.000 0.298 4 T C -2.136 172.584 174.700 0.034 0.000 0.977 4 T CA -1.074 61.069 62.100 0.072 0.000 1.126 4 T CB 0.362 69.275 68.868 0.075 0.000 0.916 4 T HN 0.374 nan 8.240 nan 0.000 0.529 5 P HA 0.104 nan 4.420 nan 0.000 0.271 5 P C -0.703 176.608 177.300 0.019 0.000 1.216 5 P CA -0.488 62.611 63.100 -0.001 0.000 0.771 5 P CB 0.701 32.277 31.700 -0.206 0.000 0.864 6 Q N 2.449 122.279 119.800 0.049 0.000 2.230 6 Q HA 0.562 4.899 4.340 -0.005 0.000 0.253 6 Q C 0.080 176.097 176.000 0.029 0.000 0.919 6 Q CA -0.523 55.301 55.803 0.036 0.000 0.908 6 Q CB 1.678 30.436 28.738 0.034 0.000 1.245 6 Q HN 0.490 nan 8.270 nan 0.000 0.437 7 I N 1.252 121.850 120.570 0.047 0.000 2.647 7 I HA 0.347 4.514 4.170 -0.005 0.000 0.295 7 I C -0.319 175.878 176.117 0.134 0.000 1.078 7 I CA -0.644 60.699 61.300 0.072 0.000 1.048 7 I CB 2.161 40.185 38.000 0.042 0.000 1.239 7 I HN 0.266 nan 8.210 nan 0.000 0.421 8 Q N 4.359 124.293 119.800 0.223 0.000 2.347 8 Q HA 0.640 4.977 4.340 -0.005 0.000 0.271 8 Q C -1.570 174.670 176.000 0.400 0.000 1.064 8 Q CA -0.812 55.181 55.803 0.315 0.000 0.800 8 Q CB 3.643 32.590 28.738 0.350 0.000 1.304 8 Q HN 0.388 nan 8.270 nan 0.000 0.438 9 V N 3.753 123.898 119.914 0.384 0.000 2.444 9 V HA 0.609 4.726 4.120 -0.005 0.000 0.294 9 V C -1.168 175.203 176.094 0.462 0.000 1.022 9 V CA -0.648 61.811 62.300 0.264 0.000 0.850 9 V CB 0.515 32.458 31.823 0.201 0.000 0.992 9 V HN 0.753 nan 8.190 nan 0.000 0.426 10 Y N 1.767 122.134 120.300 0.110 0.000 2.677 10 Y HA 0.754 5.302 4.550 -0.004 0.000 0.334 10 Y C -0.207 175.670 175.900 -0.039 0.000 1.196 10 Y CA -1.194 57.027 58.100 0.202 0.000 1.059 10 Y CB 1.027 39.594 38.460 0.179 0.000 1.315 10 Y HN 0.511 nan 8.280 nan 0.000 0.455 11 S N 1.031 116.824 115.700 0.155 0.000 2.610 11 S HA 0.374 4.841 4.470 -0.005 0.000 0.273 11 S C 0.819 175.456 174.600 0.061 0.000 1.274 11 S CA -0.515 57.692 58.200 0.011 0.000 1.023 11 S CB 2.026 65.369 63.200 0.238 0.000 0.962 11 S HN 0.999 nan 8.310 nan 0.000 0.523 12 R N 0.736 121.173 120.500 -0.105 0.000 2.075 12 R HA -0.047 4.290 4.340 -0.005 0.000 0.232 12 R C 0.067 176.165 176.300 -0.336 0.000 1.126 12 R CA 1.141 57.085 56.100 -0.259 0.000 0.963 12 R CB -0.100 29.916 30.300 -0.473 0.000 0.858 12 R HN 0.783 nan 8.270 nan 0.000 0.435 13 H N -0.603 118.521 119.070 0.090 0.000 2.670 13 H HA 0.357 4.910 4.556 -0.004 0.000 0.361 13 H C -2.386 173.012 175.328 0.117 0.000 1.169 13 H CA -2.921 53.175 56.048 0.079 0.000 1.198 13 H CB 1.244 31.030 29.762 0.040 0.000 1.700 13 H HN -0.014 nan 8.280 nan 0.000 0.542 14 P HA -0.008 nan 4.420 nan 0.000 0.262 14 P C -2.297 175.119 177.300 0.194 0.000 1.182 14 P CA -0.628 62.585 63.100 0.189 0.000 0.761 14 P CB -0.113 31.665 31.700 0.129 0.000 0.795 15 P HA 0.144 nan 4.420 nan 0.000 0.276 15 P C -0.668 176.714 177.300 0.138 0.000 1.235 15 P CA 0.291 63.535 63.100 0.241 0.000 0.772 15 P CB 1.016 33.009 31.700 0.488 0.000 0.871 16 E N 2.182 122.425 120.200 0.071 0.000 2.241 16 E HA 0.214 4.562 4.350 -0.005 0.000 0.263 16 E C -0.533 176.075 176.600 0.012 0.000 0.882 16 E CA -0.880 55.543 56.400 0.038 0.000 0.769 16 E CB 1.138 30.846 29.700 0.014 0.000 1.185 16 E HN 0.373 nan 8.360 nan 0.000 0.415 17 N N 1.154 119.874 118.700 0.032 0.000 2.412 17 N HA 0.023 4.760 4.740 -0.005 0.000 0.258 17 N C 1.033 176.540 175.510 -0.005 0.000 1.236 17 N CA 1.504 54.569 53.050 0.025 0.000 0.882 17 N CB 1.001 39.514 38.487 0.043 0.000 1.066 17 N HN 0.922 nan 8.380 nan 0.000 0.465 18 G N 1.216 110.001 108.800 -0.025 0.000 2.225 18 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.254 18 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.254 18 G C 0.243 175.109 174.900 -0.057 0.000 0.988 18 G CA 0.423 45.504 45.100 -0.032 0.000 0.625 18 G HN 0.639 nan 8.290 nan 0.000 0.527 19 K N 1.496 121.848 120.400 -0.079 0.000 2.213 19 K HA 0.547 4.865 4.320 -0.005 0.000 0.270 19 K C -2.485 174.027 176.600 -0.146 0.000 1.002 19 K CA -2.234 54.000 56.287 -0.088 0.000 0.868 19 K CB 1.429 33.890 32.500 -0.065 0.000 1.093 19 K HN -0.016 nan 8.250 nan 0.000 0.454 20 P HA -0.010 nan 4.420 nan 0.000 0.265 20 P C -0.930 176.294 177.300 -0.127 0.000 1.187 20 P CA 0.101 63.121 63.100 -0.133 0.000 0.766 20 P CB 0.546 32.209 31.700 -0.063 0.000 0.820 21 N N 1.863 120.458 118.700 -0.175 0.000 3.316 21 N HA 0.480 5.217 4.740 -0.005 0.000 0.300 21 N C -1.783 173.798 175.510 0.119 0.000 1.567 21 N CA -0.358 52.669 53.050 -0.039 0.000 0.821 21 N CB 1.270 39.638 38.487 -0.198 0.000 1.748 21 N HN 0.016 nan 8.380 nan 0.000 0.603 22 I N 2.048 122.733 120.570 0.192 0.000 2.533 22 I HA 0.389 4.556 4.170 -0.005 0.000 0.290 22 I C -0.734 175.360 176.117 -0.038 0.000 1.056 22 I CA -0.601 60.766 61.300 0.111 0.000 1.057 22 I CB 1.447 39.434 38.000 -0.022 0.000 1.240 22 I HN 0.417 nan 8.210 nan 0.000 0.423 23 L N 7.588 128.580 121.223 -0.384 0.000 2.287 23 L HA 0.508 4.845 4.340 -0.005 0.000 0.287 23 L C -0.354 176.178 176.870 -0.563 0.000 1.022 23 L CA 0.032 54.348 54.840 -0.873 0.000 0.814 23 L CB 0.631 41.675 42.059 -1.691 0.000 1.217 23 L HN 0.441 nan 8.230 nan 0.000 0.420 24 N N 3.355 121.666 118.700 -0.647 0.000 2.466 24 N HA 0.432 5.169 4.740 -0.005 0.000 0.294 24 N C -1.320 173.902 175.510 -0.480 0.000 1.129 24 N CA -0.342 52.366 53.050 -0.570 0.000 0.931 24 N CB 1.938 39.882 38.487 -0.905 0.000 1.193 24 N HN 0.617 nan 8.380 nan 0.000 0.500 25 c N 3.117 121.601 118.600 -0.193 0.000 2.547 25 c HA 0.346 4.913 4.570 -0.005 0.000 0.327 25 c C -1.085 173.101 174.090 0.159 0.000 1.076 25 c CA -0.759 55.554 56.329 -0.027 0.000 1.390 25 c CB -1.428 41.051 42.510 -0.051 0.000 1.918 25 c HN 0.644 nan 8.230 nan 0.000 0.438 26 Y N 5.491 125.870 120.300 0.131 0.000 2.383 26 Y HA 0.634 5.180 4.550 -0.006 0.000 0.344 26 Y C -0.387 175.621 175.900 0.180 0.000 0.986 26 Y CA -0.334 57.889 58.100 0.205 0.000 1.175 26 Y CB 1.119 39.774 38.460 0.325 0.000 1.152 26 Y HN 0.518 nan 8.280 nan 0.000 0.511 27 V N 6.701 126.610 119.914 -0.008 0.000 2.409 27 V HA 0.565 4.682 4.120 -0.005 0.000 0.291 27 V C -0.065 176.048 176.094 0.032 0.000 1.020 27 V CA -0.428 61.863 62.300 -0.015 0.000 0.848 27 V CB 1.336 33.142 31.823 -0.028 0.000 0.990 27 V HN 0.888 nan 8.190 nan 0.000 0.430 28 T N 0.795 115.353 114.554 0.006 0.000 2.831 28 T HA 0.506 4.853 4.350 -0.005 0.000 0.287 28 T C -0.169 174.631 174.700 0.166 0.000 1.070 28 T CA -0.605 61.511 62.100 0.026 0.000 1.010 28 T CB 1.768 70.494 68.868 -0.237 0.000 1.264 28 T HN 0.400 nan 8.240 nan 0.000 0.532 29 Q N -0.483 119.350 119.800 0.055 0.000 2.461 29 Q HA -0.159 4.178 4.340 -0.005 0.000 0.264 29 Q C -0.441 175.637 176.000 0.130 0.000 1.085 29 Q CA 0.835 56.677 55.803 0.064 0.000 1.006 29 Q CB -2.480 26.293 28.738 0.059 0.000 1.437 29 Q HN 0.783 nan 8.270 nan 0.000 0.514 30 F N -1.896 118.091 119.950 0.062 0.000 2.483 30 F HA 0.869 5.394 4.527 -0.004 0.000 0.329 30 F C 0.134 176.094 175.800 0.267 0.000 1.064 30 F CA -1.112 56.880 58.000 -0.013 0.000 0.986 30 F CB 1.545 40.324 39.000 -0.368 0.000 1.218 30 F HN 0.027 nan 8.300 nan 0.000 0.484 31 H N 1.230 120.538 119.070 0.397 0.000 3.151 31 H HA 0.288 4.843 4.556 -0.003 0.000 0.333 31 H C -3.097 172.520 175.328 0.481 0.000 1.093 31 H CA -1.520 54.795 56.048 0.446 0.000 1.342 31 H CB 2.933 32.874 29.762 0.297 0.000 1.983 31 H HN 0.506 nan 8.280 nan 0.000 0.503 32 P HA 0.060 nan 4.420 nan 0.000 0.271 32 P C -2.128 175.209 177.300 0.061 0.000 1.244 32 P CA -0.893 62.338 63.100 0.218 0.000 0.793 32 P CB 0.787 32.563 31.700 0.126 0.000 0.984 33 P HA -0.153 nan 4.420 nan 0.000 0.221 33 P C 0.814 178.056 177.300 -0.097 0.000 1.150 33 P CA 1.311 63.956 63.100 -0.759 0.000 0.800 33 P CB -0.307 30.534 31.700 -1.432 0.000 0.787 34 H N 0.739 119.743 119.070 -0.109 0.000 2.964 34 H HA 0.300 4.846 4.556 -0.017 0.000 0.328 34 H C -0.419 174.909 175.328 0.000 0.000 1.030 34 H CA 0.394 56.405 56.048 -0.062 0.000 1.445 34 H CB 0.150 29.858 29.762 -0.091 0.000 1.449 34 H HN 0.030 nan 8.280 nan 0.000 0.581 35 I N 4.072 124.233 120.570 -0.682 0.000 2.842 35 I HA 0.148 4.315 4.170 -0.005 0.000 0.297 35 I C -1.470 174.340 176.117 -0.511 0.000 1.380 35 I CA -0.589 60.411 61.300 -0.499 0.000 1.018 35 I CB 2.330 40.027 38.000 -0.505 0.000 1.311 35 I HN 0.653 nan 8.210 nan 0.000 0.439 36 E N 7.489 127.484 120.200 -0.341 0.000 2.155 36 E HA 0.531 4.878 4.350 -0.005 0.000 0.264 36 E C -1.677 174.820 176.600 -0.171 0.000 0.886 36 E CA -0.597 55.670 56.400 -0.222 0.000 0.752 36 E CB 1.437 31.054 29.700 -0.138 0.000 1.133 36 E HN 0.489 nan 8.360 nan 0.000 0.414 37 I N 3.801 124.281 120.570 -0.149 0.000 2.406 37 I HA 0.291 4.458 4.170 -0.005 0.000 0.290 37 I C -0.231 175.827 176.117 -0.098 0.000 0.999 37 I CA -0.623 60.602 61.300 -0.126 0.000 1.124 37 I CB 1.835 39.762 38.000 -0.122 0.000 1.289 37 I HN 0.406 nan 8.210 nan 0.000 0.441 38 Q N 6.340 126.085 119.800 -0.091 0.000 2.397 38 Q HA 0.667 5.004 4.340 -0.005 0.000 0.275 38 Q C -1.257 174.691 176.000 -0.086 0.000 1.090 38 Q CA -0.888 54.866 55.803 -0.081 0.000 0.809 38 Q CB 3.538 32.235 28.738 -0.068 0.000 1.362 38 Q HN 0.549 nan 8.270 nan 0.000 0.431 39 M N 2.642 122.194 119.600 -0.081 0.000 2.456 39 M HA 0.548 5.025 4.480 -0.005 0.000 0.324 39 M C -1.130 175.136 176.300 -0.056 0.000 1.124 39 M CA -0.611 54.641 55.300 -0.081 0.000 0.959 39 M CB 1.548 34.090 32.600 -0.098 0.000 1.692 39 M HN 0.377 nan 8.290 nan 0.000 0.444 40 L N 2.094 123.285 121.223 -0.055 0.000 2.341 40 L HA 0.642 4.979 4.340 -0.005 0.000 0.267 40 L C -0.499 176.333 176.870 -0.064 0.000 1.009 40 L CA -0.762 54.046 54.840 -0.054 0.000 0.819 40 L CB 2.167 44.180 42.059 -0.077 0.000 1.323 40 L HN 0.600 nan 8.230 nan 0.000 0.425 41 K N 2.305 122.637 120.400 -0.114 0.000 2.535 41 K HA 0.312 4.629 4.320 -0.005 0.000 0.253 41 K C -0.594 175.891 176.600 -0.192 0.000 0.953 41 K CA -0.466 55.641 56.287 -0.300 0.000 0.863 41 K CB 0.722 33.068 32.500 -0.257 0.000 1.111 41 K HN 0.663 nan 8.250 nan 0.000 0.431 42 N N 3.146 121.736 118.700 -0.182 0.000 2.721 42 N HA -0.217 4.520 4.740 -0.005 0.000 0.249 42 N C 0.538 176.038 175.510 -0.016 0.000 1.072 42 N CA 1.578 54.587 53.050 -0.068 0.000 0.710 42 N CB -1.223 37.220 38.487 -0.074 0.000 0.993 42 N HN 1.121 nan 8.380 nan 0.000 0.547 43 G N -1.088 107.715 108.800 0.005 0.000 2.225 43 G HA2 -0.357 3.600 3.960 -0.005 0.000 0.254 43 G HA3 -0.357 3.600 3.960 -0.005 0.000 0.254 43 G C 0.007 174.904 174.900 -0.005 0.000 0.988 43 G CA 0.818 45.931 45.100 0.021 0.000 0.625 43 G HN 0.649 nan 8.290 nan 0.000 0.527 44 K N 1.017 121.403 120.400 -0.023 0.000 2.182 44 K HA 0.552 4.869 4.320 -0.005 0.000 0.262 44 K C 0.298 176.881 176.600 -0.029 0.000 0.957 44 K CA -0.853 55.420 56.287 -0.022 0.000 0.842 44 K CB 0.696 33.185 32.500 -0.019 0.000 1.099 44 K HN 0.141 nan 8.250 nan 0.000 0.438 45 K N 3.338 123.723 120.400 -0.025 0.000 2.489 45 K HA 0.057 4.375 4.320 -0.005 0.000 0.278 45 K C -0.166 176.420 176.600 -0.022 0.000 1.000 45 K CA 0.311 56.581 56.287 -0.029 0.000 1.012 45 K CB 0.350 32.833 32.500 -0.028 0.000 0.903 45 K HN 0.461 nan 8.250 nan 0.000 0.485 46 I N 5.736 126.293 120.570 -0.022 0.000 2.352 46 I HA 0.052 4.219 4.170 -0.005 0.000 0.290 46 I C -1.463 174.640 176.117 -0.023 0.000 1.036 46 I CA -1.936 59.357 61.300 -0.011 0.000 1.336 46 I CB 1.148 39.148 38.000 0.000 0.000 1.407 46 I HN 0.488 nan 8.210 nan 0.000 0.497 47 P HA -0.153 nan 4.420 nan 0.000 0.213 47 P C 0.398 177.678 177.300 -0.032 0.000 1.170 47 P CA 1.006 64.093 63.100 -0.022 0.000 0.893 47 P CB 0.152 31.844 31.700 -0.012 0.000 0.784 48 K N 0.937 121.319 120.400 -0.029 0.000 2.127 48 K HA 0.249 4.566 4.320 -0.005 0.000 0.261 48 K C -1.302 175.252 176.600 -0.076 0.000 1.129 48 K CA -0.076 56.185 56.287 -0.044 0.000 0.993 48 K CB -0.296 32.187 32.500 -0.027 0.000 1.410 48 K HN -0.153 nan 8.250 nan 0.000 0.380 49 V N 4.550 124.403 119.914 -0.102 0.000 2.443 49 V HA 0.205 4.322 4.120 -0.005 0.000 0.293 49 V C -0.452 175.518 176.094 -0.207 0.000 1.021 49 V CA -0.897 61.308 62.300 -0.159 0.000 0.848 49 V CB 1.653 33.397 31.823 -0.130 0.000 0.998 49 V HN 0.678 nan 8.190 nan 0.000 0.424 50 E N 5.038 125.017 120.200 -0.369 0.000 2.313 50 E HA 0.543 4.890 4.350 -0.005 0.000 0.272 50 E C -0.815 175.571 176.600 -0.357 0.000 1.038 50 E CA -0.639 55.523 56.400 -0.396 0.000 0.863 50 E CB 1.317 30.689 29.700 -0.548 0.000 1.060 50 E HN 0.403 nan 8.360 nan 0.000 0.402 51 M N 1.804 121.323 119.600 -0.135 0.000 2.311 51 M HA 0.225 4.702 4.480 -0.005 0.000 0.325 51 M C 0.016 176.354 176.300 0.063 0.000 1.061 51 M CA -0.759 54.528 55.300 -0.021 0.000 0.957 51 M CB 1.518 34.107 32.600 -0.018 0.000 1.646 51 M HN 0.542 nan 8.290 nan 0.000 0.434 52 S N 1.282 117.060 115.700 0.130 0.000 2.624 52 S HA 0.349 4.816 4.470 -0.005 0.000 0.263 52 S C -0.225 174.427 174.600 0.087 0.000 1.287 52 S CA -0.561 57.719 58.200 0.134 0.000 0.990 52 S CB 0.697 63.996 63.200 0.165 0.000 0.950 52 S HN 0.584 nan 8.310 nan 0.000 0.561 53 D N 0.483 120.924 120.400 0.068 0.000 2.368 53 D HA 0.234 4.871 4.640 -0.005 0.000 0.240 53 D C -0.036 176.283 176.300 0.032 0.000 1.169 53 D CA 0.204 54.230 54.000 0.044 0.000 0.906 53 D CB 0.315 41.135 40.800 0.033 0.000 1.187 53 D HN 0.584 nan 8.370 nan 0.000 0.435 54 M N 0.967 120.583 119.600 0.027 0.000 2.277 54 M HA 0.327 4.804 4.480 -0.005 0.000 0.350 54 M C -0.744 175.523 176.300 -0.055 0.000 1.180 54 M CA 0.086 55.392 55.300 0.010 0.000 1.103 54 M CB 0.636 33.278 32.600 0.070 0.000 1.577 54 M HN 0.275 nan 8.290 nan 0.000 0.459 55 S N 2.736 118.265 115.700 -0.286 0.000 2.697 55 S HA 0.831 5.298 4.470 -0.005 0.000 0.289 55 S C -1.363 172.964 174.600 -0.456 0.000 1.149 55 S CA -0.656 57.275 58.200 -0.447 0.000 0.850 55 S CB 1.790 64.540 63.200 -0.750 0.000 1.151 55 S HN 0.636 nan 8.310 nan 0.000 0.491 56 F N -0.107 119.622 119.950 -0.368 0.000 2.613 56 F HA 0.851 5.374 4.527 -0.007 0.000 0.310 56 F C -0.134 175.664 175.800 -0.003 0.000 1.085 56 F CA -0.953 56.854 58.000 -0.322 0.000 0.945 56 F CB 0.773 39.334 39.000 -0.731 0.000 1.298 56 F HN 0.595 nan 8.300 nan 0.000 0.455 57 S N 1.456 117.322 115.700 0.276 0.000 2.719 57 S HA 0.377 4.844 4.470 -0.005 0.000 0.285 57 S C 0.924 175.531 174.600 0.012 0.000 1.137 57 S CA -0.659 57.609 58.200 0.113 0.000 1.012 57 S CB 1.204 64.437 63.200 0.054 0.000 1.134 57 S HN 0.770 nan 8.310 nan 0.000 0.544 58 K N 1.219 121.540 120.400 -0.132 0.000 2.160 58 K HA -0.144 4.173 4.320 -0.005 0.000 0.206 58 K C 1.066 177.372 176.600 -0.490 0.000 1.047 58 K CA 1.841 57.953 56.287 -0.293 0.000 0.930 58 K CB -0.963 31.404 32.500 -0.223 0.000 0.720 58 K HN 0.881 nan 8.250 nan 0.000 0.450 59 D N -2.321 117.906 120.400 -0.288 0.000 2.319 59 D HA -0.111 4.526 4.640 -0.005 0.000 0.230 59 D C 0.252 176.484 176.300 -0.112 0.000 1.094 59 D CA -0.057 53.785 54.000 -0.264 0.000 0.856 59 D CB -0.505 40.247 40.800 -0.080 0.000 0.915 59 D HN 0.346 nan 8.370 nan 0.000 0.517 60 W N -0.048 121.261 121.300 0.014 0.000 1.446 60 W HA -0.302 4.355 4.660 -0.006 0.000 0.238 60 W C 0.514 176.884 176.519 -0.248 0.000 0.976 60 W CA 0.427 57.678 57.345 -0.157 0.000 0.404 60 W CB -2.267 27.085 29.460 -0.180 0.000 1.980 60 W HN 0.187 nan 8.180 nan 0.000 1.274 61 S N 1.045 116.793 115.700 0.081 0.000 2.576 61 S HA 0.560 5.027 4.470 -0.005 0.000 0.276 61 S C -0.246 174.217 174.600 -0.229 0.000 1.339 61 S CA -0.533 57.663 58.200 -0.006 0.000 1.039 61 S CB 0.783 64.011 63.200 0.047 0.000 0.902 61 S HN 0.075 nan 8.310 nan 0.000 0.516 62 F N 1.343 121.074 119.950 -0.364 0.000 2.380 62 F HA 0.612 5.140 4.527 0.003 0.000 0.321 62 F C 0.205 175.629 175.800 -0.627 0.000 1.103 62 F CA -0.670 56.996 58.000 -0.556 0.000 1.067 62 F CB 0.844 39.322 39.000 -0.871 0.000 1.265 62 F HN 0.777 nan 8.300 nan 0.000 0.517 63 Y N 0.159 120.370 120.300 -0.148 0.000 2.571 63 Y HA 0.813 5.361 4.550 -0.003 0.000 0.341 63 Y C -1.625 174.390 175.900 0.193 0.000 1.076 63 Y CA -1.725 56.374 58.100 -0.001 0.000 1.029 63 Y CB 1.425 39.841 38.460 -0.074 0.000 1.308 63 Y HN 0.654 nan 8.280 nan 0.000 0.461 64 I N 2.790 123.594 120.570 0.390 0.000 2.908 64 I HA 0.551 4.718 4.170 -0.005 0.000 0.300 64 I C -2.266 174.072 176.117 0.368 0.000 1.385 64 I CA -1.219 60.272 61.300 0.317 0.000 1.004 64 I CB 2.395 40.550 38.000 0.257 0.000 1.309 64 I HN 0.824 nan 8.210 nan 0.000 0.449 65 L N 6.280 127.706 121.223 0.339 0.000 2.325 65 L HA 0.882 5.219 4.340 -0.005 0.000 0.281 65 L C -0.783 176.227 176.870 0.233 0.000 1.004 65 L CA -0.026 55.017 54.840 0.338 0.000 0.823 65 L CB 1.397 43.645 42.059 0.315 0.000 1.236 65 L HN 0.625 nan 8.230 nan 0.000 0.415 66 A N 3.659 126.570 122.820 0.152 0.000 2.324 66 A HA 0.845 5.162 4.320 -0.005 0.000 0.330 66 A C -1.275 176.335 177.584 0.043 0.000 1.165 66 A CA -0.251 51.809 52.037 0.038 0.000 0.813 66 A CB 0.539 19.520 19.000 -0.033 0.000 1.197 66 A HN 1.023 nan 8.150 nan 0.000 0.484 67 H N -1.629 117.382 119.070 -0.099 0.000 3.046 67 H HA 0.831 5.386 4.556 -0.001 0.000 0.361 67 H C -0.830 174.416 175.328 -0.135 0.000 1.235 67 H CA -0.296 55.658 56.048 -0.156 0.000 1.146 67 H CB 1.623 31.298 29.762 -0.144 0.000 1.859 67 H HN 0.605 nan 8.280 nan 0.000 0.548 68 T N 0.531 115.014 114.554 -0.118 0.000 2.923 68 T HA 0.273 4.620 4.350 -0.005 0.000 0.311 68 T C -1.219 173.460 174.700 -0.036 0.000 1.183 68 T CA -0.823 61.211 62.100 -0.110 0.000 1.020 68 T CB 1.523 70.309 68.868 -0.137 0.000 1.165 68 T HN 0.738 nan 8.240 nan 0.000 0.482 69 E N 2.272 122.494 120.200 0.036 0.000 2.354 69 E HA 0.546 4.893 4.350 -0.005 0.000 0.269 69 E C -0.765 175.946 176.600 0.185 0.000 1.036 69 E CA -0.313 56.151 56.400 0.106 0.000 0.876 69 E CB 0.667 30.410 29.700 0.072 0.000 1.009 69 E HN 0.449 nan 8.360 nan 0.000 0.416 70 F N -1.371 118.496 119.950 -0.137 0.000 2.693 70 F HA 0.417 4.942 4.527 -0.004 0.000 0.309 70 F C -1.321 174.404 175.800 -0.124 0.000 1.129 70 F CA -1.204 56.706 58.000 -0.150 0.000 0.948 70 F CB 1.127 39.903 39.000 -0.374 0.000 1.315 70 F HN 0.083 nan 8.300 nan 0.000 0.447 71 T N 4.614 118.972 114.554 -0.327 0.000 2.893 71 T HA 0.433 4.780 4.350 -0.005 0.000 0.324 71 T C -2.796 171.690 174.700 -0.356 0.000 1.082 71 T CA -1.145 60.714 62.100 -0.403 0.000 0.983 71 T CB 1.021 69.805 68.868 -0.140 0.000 1.005 71 T HN 0.472 nan 8.240 nan 0.000 0.475 72 P HA 0.152 nan 4.420 nan 0.000 0.265 72 P C -0.049 177.297 177.300 0.077 0.000 1.193 72 P CA -0.058 62.971 63.100 -0.118 0.000 0.765 72 P CB 0.624 32.290 31.700 -0.058 0.000 0.823 73 T N -1.582 113.102 114.554 0.218 0.000 2.910 73 T HA 0.277 4.624 4.350 -0.005 0.000 0.287 73 T C 1.030 175.838 174.700 0.179 0.000 1.050 73 T CA -0.499 61.695 62.100 0.157 0.000 1.011 73 T CB 1.708 70.660 68.868 0.140 0.000 1.195 73 T HN 0.210 nan 8.240 nan 0.000 0.540 74 E N 0.253 120.523 120.200 0.118 0.000 2.150 74 E HA -0.051 4.296 4.350 -0.005 0.000 0.193 74 E C 1.850 178.513 176.600 0.106 0.000 0.985 74 E CA 2.061 58.521 56.400 0.099 0.000 0.814 74 E CB -0.400 29.337 29.700 0.062 0.000 0.752 74 E HN 0.869 nan 8.360 nan 0.000 0.466 75 T N -2.815 111.805 114.554 0.111 0.000 3.010 75 T HA 0.170 4.518 4.350 -0.005 0.000 0.257 75 T C 0.153 174.921 174.700 0.114 0.000 1.020 75 T CA -0.489 61.668 62.100 0.095 0.000 0.938 75 T CB 0.076 68.980 68.868 0.059 0.000 1.049 75 T HN -0.163 nan 8.240 nan 0.000 0.522 76 D N 2.939 123.439 120.400 0.168 0.000 2.389 76 D HA 0.285 4.922 4.640 -0.005 0.000 0.247 76 D C -0.310 176.092 176.300 0.169 0.000 1.128 76 D CA 0.513 54.589 54.000 0.127 0.000 0.884 76 D CB 1.424 42.332 40.800 0.180 0.000 1.194 76 D HN 0.162 nan 8.370 nan 0.000 0.441 77 T N 2.581 117.138 114.554 0.005 0.000 2.771 77 T HA 0.376 4.723 4.350 -0.005 0.000 0.281 77 T C -0.485 174.178 174.700 -0.061 0.000 0.982 77 T CA -0.395 61.778 62.100 0.122 0.000 0.978 77 T CB 0.384 69.336 68.868 0.140 0.000 0.930 77 T HN 0.118 nan 8.240 nan 0.000 0.447 78 Y N 1.015 121.506 120.300 0.320 0.000 2.509 78 Y HA 0.749 5.295 4.550 -0.007 0.000 0.341 78 Y C 0.286 176.243 175.900 0.095 0.000 1.038 78 Y CA -0.878 57.313 58.100 0.151 0.000 1.089 78 Y CB 1.926 40.393 38.460 0.012 0.000 1.241 78 Y HN 0.828 nan 8.280 nan 0.000 0.468 79 A N 0.372 123.216 122.820 0.041 0.000 2.610 79 A HA 0.671 4.989 4.320 -0.005 0.000 0.291 79 A C -1.943 175.543 177.584 -0.164 0.000 1.086 79 A CA -0.734 51.173 52.037 -0.216 0.000 0.677 79 A CB 1.132 19.662 19.000 -0.783 0.000 1.278 79 A HN 0.821 nan 8.150 nan 0.000 0.414 80 c N 0.846 119.341 118.600 -0.175 0.000 2.408 80 c HA 0.836 5.403 4.570 -0.005 0.000 0.321 80 c C -0.148 173.862 174.090 -0.132 0.000 1.245 80 c CA -0.457 55.798 56.329 -0.123 0.000 1.523 80 c CB 0.566 43.029 42.510 -0.077 0.000 2.178 80 c HN 0.883 nan 8.230 nan 0.000 0.488 81 R N 4.661 125.092 120.500 -0.115 0.000 2.387 81 R HA 0.776 5.113 4.340 -0.005 0.000 0.314 81 R C -1.736 174.511 176.300 -0.088 0.000 0.958 81 R CA -0.333 55.708 56.100 -0.097 0.000 0.846 81 R CB 1.533 31.781 30.300 -0.087 0.000 1.147 81 R HN 0.640 nan 8.270 nan 0.000 0.447 82 V N 4.952 124.818 119.914 -0.080 0.000 2.487 82 V HA 0.376 4.494 4.120 -0.005 0.000 0.298 82 V C -0.547 175.505 176.094 -0.069 0.000 1.028 82 V CA -0.840 61.401 62.300 -0.099 0.000 0.860 82 V CB 1.904 33.652 31.823 -0.124 0.000 0.991 82 V HN 0.713 nan 8.190 nan 0.000 0.427 83 K N 4.383 124.738 120.400 -0.075 0.000 2.307 83 K HA 0.563 4.880 4.320 -0.005 0.000 0.263 83 K C -0.970 175.621 176.600 -0.015 0.000 0.973 83 K CA -0.641 55.623 56.287 -0.037 0.000 0.846 83 K CB 1.425 33.900 32.500 -0.041 0.000 1.100 83 K HN 0.771 nan 8.250 nan 0.000 0.438 84 H N 2.044 121.062 119.070 -0.087 0.000 2.974 84 H HA 0.062 4.615 4.556 -0.005 0.000 0.366 84 H C -0.361 174.966 175.328 -0.002 0.000 1.155 84 H CA -0.454 55.550 56.048 -0.074 0.000 1.186 84 H CB 1.788 31.482 29.762 -0.114 0.000 1.799 84 H HN 0.587 nan 8.280 nan 0.000 0.541 85 D N 1.701 121.783 120.400 -0.529 0.000 2.203 85 D HA -0.230 4.407 4.640 -0.005 0.000 0.199 85 D C 1.923 178.169 176.300 -0.091 0.000 0.997 85 D CA 2.088 55.915 54.000 -0.289 0.000 0.863 85 D CB 0.036 40.639 40.800 -0.329 0.000 0.928 85 D HN 0.535 nan 8.370 nan 0.000 0.458 86 S N -0.919 114.829 115.700 0.080 0.000 2.481 86 S HA -0.033 4.434 4.470 -0.005 0.000 0.231 86 S C 0.818 175.513 174.600 0.158 0.000 0.996 86 S CA 0.211 58.553 58.200 0.237 0.000 0.942 86 S CB -0.249 63.210 63.200 0.431 0.000 0.768 86 S HN 0.142 nan 8.310 nan 0.000 0.520 87 M N 0.552 120.233 119.600 0.135 0.000 2.364 87 M HA 0.599 5.076 4.480 -0.005 0.000 0.334 87 M C 1.135 177.463 176.300 0.047 0.000 1.107 87 M CA -0.337 55.013 55.300 0.083 0.000 0.988 87 M CB 1.961 34.609 32.600 0.081 0.000 1.673 87 M HN 0.108 nan 8.290 nan 0.000 0.441 88 A N 1.849 124.691 122.820 0.037 0.000 1.933 88 A HA -0.067 4.250 4.320 -0.005 0.000 0.218 88 A C 0.409 178.005 177.584 0.020 0.000 1.175 88 A CA 1.556 53.608 52.037 0.024 0.000 0.628 88 A CB -0.345 18.669 19.000 0.023 0.000 0.814 88 A HN 0.836 nan 8.150 nan 0.000 0.444 89 E N -1.725 118.489 120.200 0.023 0.000 2.392 89 E HA 0.613 4.960 4.350 -0.005 0.000 0.269 89 E C -3.117 173.494 176.600 0.018 0.000 0.924 89 E CA -2.935 53.475 56.400 0.018 0.000 0.784 89 E CB -0.407 29.304 29.700 0.019 0.000 1.292 89 E HN -0.101 nan 8.360 nan 0.000 0.447 90 P HA 0.128 nan 4.420 nan 0.000 0.268 90 P C -0.946 176.356 177.300 0.004 0.000 1.204 90 P CA -0.252 62.848 63.100 0.000 0.000 0.768 90 P CB 0.413 32.107 31.700 -0.009 0.000 0.842 91 K N 2.175 122.573 120.400 -0.003 0.000 2.213 91 K HA 0.437 4.754 4.320 -0.005 0.000 0.270 91 K C -0.874 175.715 176.600 -0.018 0.000 1.002 91 K CA -0.135 56.153 56.287 0.002 0.000 0.868 91 K CB 0.277 32.781 32.500 0.006 0.000 1.093 91 K HN 0.284 nan 8.250 nan 0.000 0.454 92 T N 3.493 118.043 114.554 -0.007 0.000 2.779 92 T HA 0.484 4.831 4.350 -0.005 0.000 0.280 92 T C -1.038 173.636 174.700 -0.043 0.000 0.987 92 T CA -0.681 61.380 62.100 -0.065 0.000 0.966 92 T CB 1.189 70.013 68.868 -0.074 0.000 0.933 92 T HN 0.288 nan 8.240 nan 0.000 0.442 93 V N 4.077 123.927 119.914 -0.107 0.000 2.444 93 V HA 0.399 4.516 4.120 -0.005 0.000 0.294 93 V C -1.049 174.991 176.094 -0.090 0.000 1.022 93 V CA -1.031 61.266 62.300 -0.005 0.000 0.850 93 V CB 1.023 32.873 31.823 0.046 0.000 0.992 93 V HN 0.818 nan 8.190 nan 0.000 0.426 94 Y N 2.297 122.660 120.300 0.106 0.000 2.301 94 Y HA 0.309 4.857 4.550 -0.002 0.000 0.325 94 Y C 0.104 176.134 175.900 0.217 0.000 1.203 94 Y CA -0.061 58.129 58.100 0.149 0.000 1.255 94 Y CB 0.919 39.444 38.460 0.107 0.000 1.232 94 Y HN 0.750 nan 8.280 nan 0.000 0.501 95 W N 4.981 126.398 121.300 0.195 0.000 2.253 95 W HA 0.170 4.828 4.660 -0.003 0.000 0.322 95 W C -0.724 175.902 176.519 0.179 0.000 1.342 95 W CA -0.724 56.712 57.345 0.152 0.000 1.218 95 W CB 0.423 29.953 29.460 0.116 0.000 1.205 95 W HN 0.395 nan 8.180 nan 0.000 0.551 96 D N 5.610 125.822 120.400 -0.314 0.000 2.425 96 D HA 0.199 4.836 4.640 -0.005 0.000 0.240 96 D C 0.997 176.817 176.300 -0.800 0.000 1.080 96 D CA -0.393 53.344 54.000 -0.437 0.000 0.836 96 D CB 1.104 41.819 40.800 -0.141 0.000 1.125 96 D HN 0.595 nan 8.370 nan 0.000 0.525 97 R N 2.002 121.875 120.500 -1.046 0.000 2.211 97 R HA -0.100 4.237 4.340 -0.005 0.000 0.240 97 R C 0.318 176.462 176.300 -0.261 0.000 1.144 97 R CA 0.984 56.591 56.100 -0.822 0.000 0.992 97 R CB 0.225 30.162 30.300 -0.605 0.000 0.869 97 R HN 0.366 nan 8.270 nan 0.000 0.462 98 D N -0.492 119.789 120.400 -0.198 0.000 2.349 98 D HA 0.140 4.777 4.640 -0.005 0.000 0.214 98 D C 0.577 176.860 176.300 -0.029 0.000 1.063 98 D CA 0.588 54.543 54.000 -0.076 0.000 0.847 98 D CB 0.396 41.156 40.800 -0.066 0.000 0.933 98 D HN 0.186 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.588 119.600 -0.020 0.000 2.572 99 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 99 M CA 0.000 55.321 55.300 0.036 0.000 0.988 99 M CB 0.000 32.618 32.600 0.031 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411