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 2zae_1_C DATA FIRST_RESID 17 DATA SEQUENCE QGSYQEIIGR TWIFRGAHRG RVTRRNIIWH ELIGLRVRIV GSTHPAFVGI DATA SEQUENCE EGYVIDETRN MLVIAGDRIW KVPKDVSIFE FEADDGTKIK IPGERLVGRP DATA SEQUENCE EMRLK 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 17 Q HA 0.000 nan 4.340 nan 0.000 0.214 17 Q C 0.000 175.935 176.000 -0.108 0.000 1.003 17 Q CA 0.000 55.732 55.803 -0.118 0.000 1.022 17 Q CB 0.000 28.501 28.738 -0.395 0.000 1.108 18 G N 1.047 109.786 108.800 -0.102 0.000 2.443 18 G HA2 -0.210 3.750 3.960 0.001 0.000 0.219 18 G HA3 -0.210 3.750 3.960 0.001 0.000 0.219 18 G C 1.219 176.079 174.900 -0.067 0.000 1.131 18 G CA 1.111 46.175 45.100 -0.060 0.000 0.775 18 G HN 0.720 nan 8.290 nan 0.000 0.547 19 S N 0.038 115.648 115.700 -0.149 0.000 2.368 19 S HA -0.158 4.313 4.470 0.001 0.000 0.225 19 S C 2.090 176.687 174.600 -0.006 0.000 1.030 19 S CA 1.212 59.342 58.200 -0.116 0.000 0.999 19 S CB -0.839 62.251 63.200 -0.184 0.000 0.844 19 S HN 0.564 nan 8.310 nan 0.000 0.459 20 Y N 1.410 121.714 120.300 0.007 0.000 2.181 20 Y HA -0.123 4.427 4.550 0.001 0.000 0.288 20 Y C 3.155 179.048 175.900 -0.013 0.000 1.146 20 Y CA 0.820 58.921 58.100 0.002 0.000 1.164 20 Y CB -0.437 38.022 38.460 -0.003 0.000 0.982 20 Y HN 0.260 nan 8.280 nan 0.000 0.515 21 Q N 0.580 120.454 119.800 0.123 0.000 2.152 21 Q HA -0.185 4.155 4.340 0.001 0.000 0.206 21 Q C 1.794 177.820 176.000 0.042 0.000 0.985 21 Q CA 1.534 57.370 55.803 0.054 0.000 0.863 21 Q CB -0.240 28.512 28.738 0.025 0.000 0.904 21 Q HN 0.409 nan 8.270 nan 0.000 0.422 22 E N -0.498 119.729 120.200 0.045 0.000 2.401 22 E HA -0.122 4.229 4.350 0.001 0.000 0.199 22 E C 1.659 178.286 176.600 0.046 0.000 1.023 22 E CA 0.620 57.044 56.400 0.039 0.000 0.859 22 E CB -0.080 29.638 29.700 0.029 0.000 0.780 22 E HN 0.468 nan 8.360 nan 0.000 0.523 23 I N 0.685 121.290 120.570 0.058 0.000 2.716 23 I HA -0.053 4.117 4.170 0.001 0.000 0.259 23 I C 1.156 177.286 176.117 0.021 0.000 1.172 23 I CA 0.128 61.454 61.300 0.043 0.000 1.478 23 I CB 0.066 38.093 38.000 0.045 0.000 1.104 23 I HN -0.081 nan 8.210 nan 0.000 0.439 24 I N 1.652 122.236 120.570 0.022 0.000 2.683 24 I HA 0.019 4.189 4.170 0.001 0.000 0.286 24 I C 1.567 177.721 176.117 0.061 0.000 1.175 24 I CA 0.856 62.170 61.300 0.025 0.000 1.429 24 I CB 0.041 38.040 38.000 -0.002 0.000 1.371 24 I HN 0.451 nan 8.210 nan 0.000 0.569 25 G N 5.277 114.133 108.800 0.094 0.000 2.184 25 G HA2 -0.318 3.642 3.960 0.001 0.000 0.264 25 G HA3 -0.318 3.642 3.960 0.001 0.000 0.264 25 G C 0.833 175.875 174.900 0.236 0.000 0.975 25 G CA 0.150 45.339 45.100 0.148 0.000 0.642 25 G HN 0.700 nan 8.290 nan 0.000 0.536 26 R N -0.005 120.584 120.500 0.148 0.000 2.600 26 R HA 0.211 4.552 4.340 0.001 0.000 0.392 26 R C 2.097 178.306 176.300 -0.152 0.000 1.032 26 R CA 0.698 56.810 56.100 0.020 0.000 1.139 26 R CB 0.164 30.441 30.300 -0.039 0.000 1.400 26 R HN 0.430 nan 8.270 nan 0.000 0.566 27 T N -1.299 113.275 114.554 0.032 0.000 3.007 27 T HA -0.125 4.226 4.350 0.001 0.000 0.270 27 T C 1.722 176.453 174.700 0.050 0.000 1.107 27 T CA 0.402 62.503 62.100 0.001 0.000 1.118 27 T CB -0.295 68.643 68.868 0.117 0.000 0.889 27 T HN 0.571 nan 8.240 nan 0.000 0.506 28 W N 3.155 124.525 121.300 0.117 0.000 2.392 28 W HA -0.026 4.635 4.660 0.001 0.000 0.279 28 W C 1.667 178.234 176.519 0.079 0.000 1.225 28 W CA 0.693 58.103 57.345 0.110 0.000 1.233 28 W CB -1.004 28.509 29.460 0.089 0.000 1.122 28 W HN 0.451 nan 8.180 nan 0.000 0.561 29 I N -2.384 117.821 120.570 -0.609 0.000 2.830 29 I HA -0.089 4.082 4.170 0.001 0.000 0.263 29 I C 1.773 177.708 176.117 -0.303 0.000 1.230 29 I CA 1.114 62.032 61.300 -0.636 0.000 1.480 29 I CB -1.064 36.422 38.000 -0.857 0.000 1.095 29 I HN -0.297 nan 8.210 nan 0.000 0.455 30 F N 1.780 121.456 119.950 -0.457 0.000 2.661 30 F HA 0.106 4.633 4.527 0.001 0.000 0.298 30 F C 2.570 178.156 175.800 -0.356 0.000 1.137 30 F CA 0.616 58.287 58.000 -0.549 0.000 1.454 30 F CB -0.602 37.701 39.000 -1.162 0.000 1.103 30 F HN 0.043 nan 8.300 nan 0.000 0.577 31 R N 0.551 121.055 120.500 0.007 0.000 2.143 31 R HA -0.184 4.156 4.340 0.001 0.000 0.239 31 R C 1.809 178.208 176.300 0.164 0.000 1.126 31 R CA 1.963 58.171 56.100 0.180 0.000 0.927 31 R CB -0.996 29.445 30.300 0.235 0.000 0.860 31 R HN 0.289 nan 8.270 nan 0.000 0.433 32 G N -1.718 107.142 108.800 0.101 0.000 3.707 32 G HA2 0.381 4.342 3.960 0.001 0.000 0.286 32 G HA3 0.381 4.342 3.960 0.001 0.000 0.286 32 G C 0.653 175.593 174.900 0.067 0.000 1.112 32 G CA 0.266 45.425 45.100 0.098 0.000 0.861 32 G HN 0.471 nan 8.290 nan 0.000 0.534 33 A N -0.005 122.838 122.820 0.038 0.000 1.898 33 A HA 0.052 4.372 4.320 0.001 0.000 0.214 33 A C 1.289 178.890 177.584 0.029 0.000 1.183 33 A CA 0.250 52.271 52.037 -0.028 0.000 0.622 33 A CB -0.564 18.338 19.000 -0.163 0.000 0.824 33 A HN 0.436 nan 8.150 nan 0.000 0.444 34 H N 0.918 120.002 119.070 0.024 0.000 3.001 34 H HA 0.090 4.646 4.556 0.001 0.000 0.334 34 H C 0.928 176.277 175.328 0.035 0.000 1.034 34 H CA 0.824 56.898 56.048 0.044 0.000 1.420 34 H CB 0.570 30.376 29.762 0.074 0.000 1.405 34 H HN 0.455 nan 8.280 nan 0.000 0.593 35 R N 3.100 123.566 120.500 -0.057 0.000 2.394 35 R HA 0.163 4.503 4.340 0.001 0.000 0.220 35 R C 0.940 177.311 176.300 0.118 0.000 0.887 35 R CA 0.173 56.306 56.100 0.055 0.000 1.034 35 R CB -0.021 30.288 30.300 0.014 0.000 1.179 35 R HN 0.456 nan 8.270 nan 0.000 0.561 36 G N 2.454 111.365 108.800 0.185 0.000 2.636 36 G HA2 0.141 4.101 3.960 0.001 0.000 0.246 36 G HA3 0.141 4.101 3.960 0.001 0.000 0.246 36 G C -0.472 174.473 174.900 0.075 0.000 1.216 36 G CA -0.520 44.722 45.100 0.238 0.000 0.854 36 G HN 0.246 nan 8.290 nan 0.000 0.572 37 R N 0.031 120.583 120.500 0.087 0.000 2.458 37 R HA 0.261 4.601 4.340 0.001 0.000 0.303 37 R C -0.752 175.511 176.300 -0.062 0.000 1.013 37 R CA 0.116 56.230 56.100 0.023 0.000 1.026 37 R CB 0.194 30.526 30.300 0.053 0.000 0.948 37 R HN 0.158 nan 8.270 nan 0.000 0.417 38 V N 5.402 125.230 119.914 -0.142 0.000 2.495 38 V HA 0.574 4.694 4.120 0.001 0.000 0.298 38 V C 0.018 176.042 176.094 -0.117 0.000 1.031 38 V CA -0.206 61.964 62.300 -0.216 0.000 0.871 38 V CB 1.706 33.311 31.823 -0.362 0.000 0.988 38 V HN 1.080 nan 8.190 nan 0.000 0.432 39 T N 1.350 115.850 114.554 -0.091 0.000 2.838 39 T HA 0.500 4.850 4.350 0.001 0.000 0.292 39 T C 0.630 175.272 174.700 -0.097 0.000 1.113 39 T CA -0.718 61.340 62.100 -0.069 0.000 1.008 39 T CB 2.063 70.912 68.868 -0.031 0.000 1.259 39 T HN 0.338 nan 8.240 nan 0.000 0.520 40 R N 0.481 120.936 120.500 -0.075 0.000 2.105 40 R HA 0.031 4.372 4.340 0.001 0.000 0.239 40 R C 2.429 178.644 176.300 -0.143 0.000 1.135 40 R CA 1.930 57.978 56.100 -0.086 0.000 0.967 40 R CB -0.850 29.421 30.300 -0.048 0.000 0.861 40 R HN 0.757 nan 8.270 nan 0.000 0.442 41 R N 0.249 120.671 120.500 -0.131 0.000 2.062 41 R HA -0.109 4.231 4.340 0.001 0.000 0.231 41 R C 1.318 177.373 176.300 -0.408 0.000 1.136 41 R CA 1.945 57.933 56.100 -0.187 0.000 0.948 41 R CB -0.370 29.891 30.300 -0.065 0.000 0.845 41 R HN 0.477 nan 8.270 nan 0.000 0.430 42 N N 0.533 119.070 118.700 -0.272 0.000 2.353 42 N HA -0.103 4.638 4.740 0.001 0.000 0.185 42 N C 1.606 176.954 175.510 -0.270 0.000 1.098 42 N CA 0.461 53.335 53.050 -0.294 0.000 0.872 42 N CB -0.385 38.215 38.487 0.188 0.000 0.970 42 N HN 0.416 nan 8.380 nan 0.000 0.467 43 I N 1.131 121.532 120.570 -0.282 0.000 2.361 43 I HA -0.165 4.006 4.170 0.001 0.000 0.251 43 I C 1.890 177.848 176.117 -0.266 0.000 1.133 43 I CA 0.879 62.032 61.300 -0.244 0.000 1.413 43 I CB -0.049 37.766 38.000 -0.308 0.000 1.073 43 I HN 0.220 nan 8.210 nan 0.000 0.424 44 I N -2.090 118.235 120.570 -0.409 0.000 2.567 44 I HA -0.200 3.970 4.170 0.001 0.000 0.257 44 I C 1.510 177.498 176.117 -0.214 0.000 1.184 44 I CA 1.065 62.144 61.300 -0.368 0.000 1.451 44 I CB -0.679 37.032 38.000 -0.482 0.000 1.089 44 I HN 0.241 nan 8.210 nan 0.000 0.441 45 W N 0.176 121.475 121.300 -0.001 0.000 3.103 45 W HA 0.324 4.984 4.660 0.001 0.000 0.325 45 W C 1.463 177.970 176.519 -0.020 0.000 1.170 45 W CA -0.327 57.010 57.345 -0.014 0.000 1.712 45 W CB -0.936 28.510 29.460 -0.022 0.000 1.068 45 W HN 0.155 nan 8.180 nan 0.000 0.592 46 H N 1.142 120.279 119.070 0.111 0.000 2.497 46 H HA 0.223 4.780 4.556 0.001 0.000 0.331 46 H C -0.345 175.010 175.328 0.045 0.000 1.457 46 H CA 0.023 56.122 56.048 0.084 0.000 1.459 46 H CB 1.333 31.135 29.762 0.066 0.000 1.728 46 H HN -0.281 nan 8.280 nan 0.000 0.691 47 E N 0.745 121.195 120.200 0.418 0.000 2.194 47 E HA 0.121 4.471 4.350 0.001 0.000 0.284 47 E C 0.582 177.357 176.600 0.290 0.000 1.035 47 E CA -0.004 56.557 56.400 0.268 0.000 0.836 47 E CB 0.357 30.163 29.700 0.176 0.000 1.070 47 E HN 0.444 nan 8.360 nan 0.000 0.401 48 L N 3.943 125.215 121.223 0.081 0.000 2.249 48 L HA 0.201 4.541 4.340 0.001 0.000 0.207 48 L C 0.752 177.690 176.870 0.113 0.000 1.090 48 L CA 0.019 54.831 54.840 -0.045 0.000 0.802 48 L CB -0.169 41.804 42.059 -0.145 0.000 0.947 48 L HN 0.549 nan 8.230 nan 0.000 0.453 49 I N 0.979 121.641 120.570 0.154 0.000 2.826 49 I HA -0.060 4.111 4.170 0.001 0.000 0.295 49 I C 1.410 177.740 176.117 0.356 0.000 1.213 49 I CA 1.202 62.633 61.300 0.218 0.000 1.436 49 I CB 0.226 38.326 38.000 0.167 0.000 1.348 49 I HN 0.400 nan 8.210 nan 0.000 0.570 50 G N 5.156 114.225 108.800 0.449 0.000 2.213 50 G HA2 -0.229 3.731 3.960 0.001 0.000 0.236 50 G HA3 -0.229 3.731 3.960 0.001 0.000 0.236 50 G C 0.123 175.344 174.900 0.535 0.000 0.991 50 G CA -0.555 44.878 45.100 0.555 0.000 0.629 50 G HN 0.451 nan 8.290 nan 0.000 0.517 51 L N 1.574 122.997 121.223 0.333 0.000 2.305 51 L HA 0.465 4.806 4.340 0.001 0.000 0.281 51 L C 1.282 178.260 176.870 0.180 0.000 1.085 51 L CA -0.861 54.074 54.840 0.158 0.000 0.813 51 L CB 0.837 42.898 42.059 0.002 0.000 1.157 51 L HN 0.124 nan 8.230 nan 0.000 0.436 52 R N 1.820 122.291 120.500 -0.049 0.000 2.590 52 R HA 0.386 4.726 4.340 0.001 0.000 0.274 52 R C -0.642 175.587 176.300 -0.118 0.000 1.061 52 R CA -0.063 55.835 56.100 -0.336 0.000 1.081 52 R CB 1.162 31.222 30.300 -0.400 0.000 0.984 52 R HN 0.368 nan 8.270 nan 0.000 0.448 53 V N 3.273 123.071 119.914 -0.193 0.000 3.048 53 V HA 0.511 4.632 4.120 0.001 0.000 0.303 53 V C -1.380 174.574 176.094 -0.233 0.000 1.214 53 V CA -0.851 61.284 62.300 -0.276 0.000 0.984 53 V CB 2.166 33.722 31.823 -0.446 0.000 1.054 53 V HN 0.911 nan 8.190 nan 0.000 0.430 54 R N 4.327 124.684 120.500 -0.238 0.000 2.803 54 R HA 0.732 5.073 4.340 0.001 0.000 0.276 54 R C -1.659 174.521 176.300 -0.200 0.000 0.978 54 R CA -0.870 55.112 56.100 -0.197 0.000 0.939 54 R CB 1.851 32.050 30.300 -0.168 0.000 1.179 54 R HN 0.439 nan 8.270 nan 0.000 0.472 55 I N 3.277 123.720 120.570 -0.211 0.000 2.322 55 I HA 0.059 4.229 4.170 0.001 0.000 0.292 55 I C 1.139 177.112 176.117 -0.240 0.000 1.060 55 I CA -0.677 60.458 61.300 -0.275 0.000 1.309 55 I CB 1.409 39.247 38.000 -0.270 0.000 1.415 55 I HN 0.628 nan 8.210 nan 0.000 0.492 56 V N 5.591 125.357 119.914 -0.247 0.000 2.323 56 V HA 0.139 4.260 4.120 0.001 0.000 0.244 56 V C 1.167 177.160 176.094 -0.167 0.000 1.041 56 V CA 1.479 63.671 62.300 -0.180 0.000 1.025 56 V CB -0.711 31.018 31.823 -0.156 0.000 0.656 56 V HN 0.861 nan 8.190 nan 0.000 0.451 57 G N -1.683 106.994 108.800 -0.205 0.000 2.704 57 G HA2 0.595 4.555 3.960 0.001 0.000 0.293 57 G HA3 0.595 4.555 3.960 0.001 0.000 0.293 57 G C -1.425 173.360 174.900 -0.191 0.000 1.421 57 G CA 0.052 45.056 45.100 -0.161 0.000 0.870 57 G HN 0.137 nan 8.290 nan 0.000 0.492 58 S N -0.900 114.731 115.700 -0.116 0.000 2.542 58 S HA 0.475 4.946 4.470 0.001 0.000 0.276 58 S C 0.754 175.354 174.600 -0.000 0.000 1.148 58 S CA 0.018 58.169 58.200 -0.081 0.000 0.886 58 S CB 1.625 64.811 63.200 -0.024 0.000 1.109 58 S HN 0.558 nan 8.310 nan 0.000 0.458 59 T N 2.168 116.741 114.554 0.032 0.000 2.962 59 T HA 0.001 4.351 4.350 0.001 0.000 0.270 59 T C -0.015 174.844 174.700 0.265 0.000 1.088 59 T CA 1.395 63.563 62.100 0.113 0.000 1.127 59 T CB -0.359 68.568 68.868 0.098 0.000 0.883 59 T HN 0.533 nan 8.240 nan 0.000 0.493 60 H N 0.952 120.050 119.070 0.047 0.000 2.787 60 H HA 0.275 4.831 4.556 0.001 0.000 0.275 60 H C -1.726 173.575 175.328 -0.046 0.000 1.183 60 H CA -2.922 53.159 56.048 0.055 0.000 1.290 60 H CB 1.061 30.986 29.762 0.271 0.000 1.438 60 H HN 0.090 nan 8.280 nan 0.000 0.487 61 P HA -0.173 nan 4.420 nan 0.000 0.219 61 P C 1.321 178.520 177.300 -0.167 0.000 1.146 61 P CA 1.277 64.329 63.100 -0.080 0.000 0.808 61 P CB 0.322 31.972 31.700 -0.084 0.000 0.779 62 A N -1.408 121.214 122.820 -0.330 0.000 2.019 62 A HA -0.134 4.186 4.320 0.001 0.000 0.219 62 A C 1.746 179.047 177.584 -0.471 0.000 1.164 62 A CA 1.223 52.989 52.037 -0.451 0.000 0.644 62 A CB -1.630 16.987 19.000 -0.637 0.000 0.805 62 A HN 0.203 nan 8.150 nan 0.000 0.449 63 F N -0.898 119.002 119.950 -0.085 0.000 2.698 63 F HA 0.158 4.686 4.527 0.001 0.000 0.295 63 F C 1.131 176.768 175.800 -0.272 0.000 1.124 63 F CA 0.104 57.973 58.000 -0.220 0.000 1.426 63 F CB 0.188 39.099 39.000 -0.149 0.000 1.120 63 F HN 0.013 nan 8.300 nan 0.000 0.583 64 V N 1.298 121.168 119.914 -0.073 0.000 2.485 64 V HA 0.419 4.539 4.120 0.001 0.000 0.287 64 V C 0.979 176.981 176.094 -0.153 0.000 1.022 64 V CA 0.843 63.074 62.300 -0.116 0.000 1.067 64 V CB 0.326 32.092 31.823 -0.096 0.000 0.967 64 V HN 0.636 nan 8.190 nan 0.000 0.479 65 G N 5.580 114.275 108.800 -0.174 0.000 2.176 65 G HA2 -0.210 3.751 3.960 0.001 0.000 0.253 65 G HA3 -0.210 3.751 3.960 0.001 0.000 0.253 65 G C 0.015 174.764 174.900 -0.252 0.000 0.979 65 G CA 0.066 45.059 45.100 -0.178 0.000 0.641 65 G HN 0.891 nan 8.290 nan 0.000 0.530 66 I N 1.819 122.160 120.570 -0.381 0.000 2.845 66 I HA 0.398 4.568 4.170 0.001 0.000 0.296 66 I C 0.630 176.504 176.117 -0.405 0.000 1.216 66 I CA -0.059 60.848 61.300 -0.654 0.000 1.438 66 I CB 0.443 37.889 38.000 -0.924 0.000 1.342 66 I HN 0.663 nan 8.210 nan 0.000 0.577 67 E N 4.072 124.069 120.200 -0.338 0.000 2.356 67 E HA 0.888 5.238 4.350 0.001 0.000 0.275 67 E C -0.487 176.083 176.600 -0.050 0.000 0.904 67 E CA -0.896 55.402 56.400 -0.170 0.000 0.757 67 E CB 1.868 31.488 29.700 -0.133 0.000 1.232 67 E HN 0.758 nan 8.360 nan 0.000 0.442 68 G N 0.362 109.117 108.800 -0.076 0.000 2.325 68 G HA2 0.262 4.222 3.960 0.001 0.000 0.295 68 G HA3 0.262 4.222 3.960 0.001 0.000 0.295 68 G C -1.832 172.970 174.900 -0.164 0.000 1.274 68 G CA -0.998 44.078 45.100 -0.040 0.000 0.857 68 G HN 0.348 nan 8.290 nan 0.000 0.499 69 Y N -0.093 120.149 120.300 -0.097 0.000 2.310 69 Y HA 0.454 5.005 4.550 0.001 0.000 0.326 69 Y C 1.028 176.841 175.900 -0.145 0.000 1.151 69 Y CA -0.373 57.639 58.100 -0.148 0.000 1.195 69 Y CB 1.820 40.049 38.460 -0.385 0.000 1.210 69 Y HN 0.272 nan 8.280 nan 0.000 0.483 70 V N 5.922 125.904 119.914 0.113 0.000 2.485 70 V HA -0.060 4.060 4.120 0.001 0.000 0.287 70 V C 0.974 177.114 176.094 0.077 0.000 1.022 70 V CA 0.537 62.879 62.300 0.071 0.000 1.067 70 V CB -0.008 31.886 31.823 0.119 0.000 0.967 70 V HN 0.840 nan 8.190 nan 0.000 0.479 71 I N -0.551 120.010 120.570 -0.015 0.000 4.187 71 I HA 0.555 4.726 4.170 0.001 0.000 0.326 71 I C 0.266 176.426 176.117 0.072 0.000 1.302 71 I CA 0.340 61.668 61.300 0.048 0.000 1.196 71 I CB 0.913 38.868 38.000 -0.075 0.000 1.095 71 I HN 0.530 nan 8.210 nan 0.000 0.411 72 D N 0.866 121.253 120.400 -0.023 0.000 2.622 72 D HA 0.419 5.059 4.640 0.001 0.000 0.255 72 D C -1.621 174.675 176.300 -0.007 0.000 1.246 72 D CA -0.270 53.741 54.000 0.018 0.000 0.795 72 D CB 2.697 43.521 40.800 0.040 0.000 1.369 72 D HN 0.296 nan 8.370 nan 0.000 0.425 73 E N 0.515 120.730 120.200 0.025 0.000 2.321 73 E HA 0.572 4.922 4.350 0.001 0.000 0.278 73 E C -1.179 175.436 176.600 0.025 0.000 0.902 73 E CA -0.560 55.843 56.400 0.006 0.000 0.758 73 E CB 1.639 31.340 29.700 0.002 0.000 1.213 73 E HN 0.498 nan 8.360 nan 0.000 0.426 74 T N 0.220 114.785 114.554 0.018 0.000 2.773 74 T HA 0.342 4.692 4.350 0.001 0.000 0.278 74 T C 1.094 175.805 174.700 0.018 0.000 1.011 74 T CA -0.641 61.476 62.100 0.028 0.000 1.014 74 T CB 1.410 70.303 68.868 0.041 0.000 1.293 74 T HN 0.598 nan 8.240 nan 0.000 0.554 75 R N 0.455 120.969 120.500 0.023 0.000 2.113 75 R HA -0.141 4.200 4.340 0.001 0.000 0.244 75 R C 1.013 177.324 176.300 0.019 0.000 1.142 75 R CA 2.305 58.418 56.100 0.022 0.000 0.953 75 R CB -0.376 29.939 30.300 0.025 0.000 0.860 75 R HN 0.676 nan 8.270 nan 0.000 0.438 76 N N -0.885 117.826 118.700 0.020 0.000 2.299 76 N HA 0.165 4.905 4.740 0.001 0.000 0.246 76 N C -1.505 174.011 175.510 0.010 0.000 1.254 76 N CA -0.258 52.803 53.050 0.019 0.000 0.879 76 N CB 0.708 39.208 38.487 0.022 0.000 1.214 76 N HN 0.067 nan 8.380 nan 0.000 0.510 77 M N 0.762 120.361 119.600 -0.001 0.000 2.324 77 M HA 0.462 4.943 4.480 0.001 0.000 0.288 77 M C -2.019 174.253 176.300 -0.047 0.000 1.097 77 M CA -0.347 54.941 55.300 -0.020 0.000 0.928 77 M CB 1.938 34.535 32.600 -0.005 0.000 1.648 77 M HN -0.117 nan 8.290 nan 0.000 0.460 78 L N 4.609 125.784 121.223 -0.079 0.000 2.296 78 L HA 0.666 5.007 4.340 0.001 0.000 0.286 78 L C -0.916 175.895 176.870 -0.100 0.000 1.023 78 L CA -1.098 53.676 54.840 -0.111 0.000 0.812 78 L CB 1.747 43.676 42.059 -0.215 0.000 1.223 78 L HN 0.419 nan 8.230 nan 0.000 0.421 79 V N 5.437 125.276 119.914 -0.125 0.000 2.383 79 V HA 0.376 4.496 4.120 0.001 0.000 0.275 79 V C 0.158 176.162 176.094 -0.150 0.000 1.036 79 V CA -0.161 62.019 62.300 -0.201 0.000 0.889 79 V CB 1.434 32.976 31.823 -0.468 0.000 0.985 79 V HN 0.490 nan 8.190 nan 0.000 0.459 80 I N 4.228 124.772 120.570 -0.044 0.000 2.406 80 I HA 0.685 4.855 4.170 0.001 0.000 0.290 80 I C 0.210 176.385 176.117 0.097 0.000 0.999 80 I CA -0.540 60.787 61.300 0.044 0.000 1.124 80 I CB 1.900 39.965 38.000 0.109 0.000 1.289 80 I HN 0.631 nan 8.210 nan 0.000 0.441 81 A N 4.721 127.554 122.820 0.021 0.000 2.258 81 A HA 0.838 5.158 4.320 0.001 0.000 0.316 81 A C 0.142 177.788 177.584 0.103 0.000 1.279 81 A CA -0.168 51.877 52.037 0.013 0.000 0.876 81 A CB 0.803 19.741 19.000 -0.103 0.000 1.170 81 A HN 0.889 nan 8.150 nan 0.000 0.520 82 G N 0.314 109.234 108.800 0.200 0.000 3.359 82 G HA2 0.351 4.312 3.960 0.001 0.000 0.187 82 G HA3 0.351 4.312 3.960 0.001 0.000 0.187 82 G C 0.105 175.098 174.900 0.156 0.000 1.294 82 G CA 0.157 45.402 45.100 0.241 0.000 0.769 82 G HN 0.431 nan 8.290 nan 0.000 0.733 83 D N 0.906 121.432 120.400 0.212 0.000 2.263 83 D HA 0.020 4.661 4.640 0.001 0.000 0.208 83 D C 1.104 177.352 176.300 -0.087 0.000 0.971 83 D CA 1.021 55.080 54.000 0.098 0.000 0.867 83 D CB 0.178 41.083 40.800 0.175 0.000 0.929 83 D HN 0.496 nan 8.370 nan 0.000 0.492 84 R N -1.140 119.151 120.500 -0.348 0.000 2.829 84 R HA 0.586 4.927 4.340 0.001 0.000 0.267 84 R C -1.120 174.763 176.300 -0.695 0.000 1.051 84 R CA -0.838 54.922 56.100 -0.567 0.000 0.927 84 R CB 0.698 30.594 30.300 -0.674 0.000 1.292 84 R HN -0.240 nan 8.270 nan 0.000 0.445 85 I N 1.137 121.387 120.570 -0.533 0.000 2.342 85 I HA 0.344 4.514 4.170 0.001 0.000 0.291 85 I C -0.445 175.430 176.117 -0.403 0.000 1.010 85 I CA -0.210 60.899 61.300 -0.318 0.000 1.308 85 I CB 0.807 38.729 38.000 -0.129 0.000 1.400 85 I HN 0.224 nan 8.210 nan 0.000 0.488 86 W N 5.396 126.705 121.300 0.014 0.000 2.702 86 W HA 0.415 5.076 4.660 0.001 0.000 0.331 86 W C -0.455 176.031 176.519 -0.056 0.000 1.049 86 W CA -0.934 56.448 57.345 0.063 0.000 1.230 86 W CB 1.786 31.316 29.460 0.115 0.000 1.408 86 W HN 0.274 nan 8.180 nan 0.000 0.492 87 K N 2.722 123.220 120.400 0.163 0.000 2.354 87 K HA 0.308 4.628 4.320 0.001 0.000 0.257 87 K C -0.346 176.111 176.600 -0.238 0.000 1.062 87 K CA -0.443 55.840 56.287 -0.006 0.000 0.971 87 K CB 1.778 34.313 32.500 0.057 0.000 1.305 87 K HN 0.232 nan 8.250 nan 0.000 0.449 88 V N 3.111 122.818 119.914 -0.345 0.000 2.394 88 V HA 0.443 4.563 4.120 0.001 0.000 0.282 88 V C -2.478 173.451 176.094 -0.275 0.000 1.031 88 V CA -2.478 59.416 62.300 -0.677 0.000 0.881 88 V CB 1.055 32.442 31.823 -0.726 0.000 0.982 88 V HN 0.492 nan 8.190 nan 0.000 0.451 89 P HA 0.223 nan 4.420 nan 0.000 0.271 89 P C -0.070 177.229 177.300 -0.002 0.000 1.220 89 P CA -0.037 62.993 63.100 -0.118 0.000 0.768 89 P CB 1.071 32.654 31.700 -0.194 0.000 0.848 90 K N 2.051 122.505 120.400 0.090 0.000 2.031 90 K HA -0.129 4.192 4.320 0.001 0.000 0.205 90 K C 1.582 178.267 176.600 0.141 0.000 1.049 90 K CA 1.860 58.295 56.287 0.247 0.000 0.939 90 K CB -0.262 32.323 32.500 0.141 0.000 0.717 90 K HN 0.568 nan 8.250 nan 0.000 0.438 91 D N 0.828 121.250 120.400 0.037 0.000 2.264 91 D HA -0.115 4.526 4.640 0.001 0.000 0.208 91 D C 1.527 177.807 176.300 -0.033 0.000 0.966 91 D CA 1.106 55.114 54.000 0.013 0.000 0.864 91 D CB -0.156 40.650 40.800 0.010 0.000 0.933 91 D HN 0.199 nan 8.370 nan 0.000 0.499 92 V N -3.208 116.647 119.914 -0.098 0.000 3.621 92 V HA 0.346 4.467 4.120 0.001 0.000 0.285 92 V C 0.458 176.453 176.094 -0.166 0.000 1.346 92 V CA -0.423 61.800 62.300 -0.130 0.000 1.104 92 V CB -0.262 31.433 31.823 -0.214 0.000 0.913 92 V HN -0.005 nan 8.190 nan 0.000 0.432 93 S N 0.225 115.788 115.700 -0.229 0.000 2.638 93 S HA 0.821 5.292 4.470 0.001 0.000 0.302 93 S C -0.639 173.639 174.600 -0.537 0.000 1.096 93 S CA -0.486 57.445 58.200 -0.448 0.000 0.953 93 S CB 2.333 65.098 63.200 -0.726 0.000 1.107 93 S HN 0.285 nan 8.310 nan 0.000 0.503 94 I N 2.036 122.240 120.570 -0.610 0.000 2.389 94 I HA 0.439 4.610 4.170 0.001 0.000 0.288 94 I C -1.374 174.382 176.117 -0.602 0.000 0.999 94 I CA -0.308 60.728 61.300 -0.439 0.000 1.129 94 I CB 1.015 38.881 38.000 -0.223 0.000 1.288 94 I HN 0.453 nan 8.210 nan 0.000 0.444 95 F N 3.978 123.826 119.950 -0.169 0.000 2.450 95 F HA 0.467 4.994 4.527 0.001 0.000 0.332 95 F C 0.390 175.985 175.800 -0.341 0.000 1.093 95 F CA -0.652 57.132 58.000 -0.360 0.000 1.003 95 F CB 1.411 40.060 39.000 -0.586 0.000 1.151 95 F HN 0.376 nan 8.300 nan 0.000 0.474 96 E N 3.224 123.285 120.200 -0.231 0.000 2.186 96 E HA 0.361 4.712 4.350 0.001 0.000 0.255 96 E C -1.546 174.893 176.600 -0.267 0.000 0.881 96 E CA -0.504 55.796 56.400 -0.167 0.000 0.752 96 E CB 0.751 30.390 29.700 -0.102 0.000 1.176 96 E HN 0.422 nan 8.360 nan 0.000 0.421 97 F N 2.110 122.048 119.950 -0.020 0.000 2.375 97 F HA 0.253 4.781 4.527 0.001 0.000 0.333 97 F C 0.838 176.589 175.800 -0.081 0.000 1.104 97 F CA -0.468 57.491 58.000 -0.068 0.000 1.149 97 F CB 1.043 39.986 39.000 -0.095 0.000 1.190 97 F HN 0.409 nan 8.300 nan 0.000 0.533 98 E N 1.729 121.977 120.200 0.080 0.000 2.151 98 E HA 0.610 4.961 4.350 0.001 0.000 0.275 98 E C -0.838 175.760 176.600 -0.003 0.000 0.936 98 E CA -0.831 55.578 56.400 0.015 0.000 0.777 98 E CB 1.279 30.961 29.700 -0.029 0.000 1.108 98 E HN 0.752 nan 8.360 nan 0.000 0.401 99 A N 3.327 126.132 122.820 -0.025 0.000 2.327 99 A HA 0.058 4.378 4.320 0.001 0.000 0.255 99 A C 0.797 178.364 177.584 -0.028 0.000 1.099 99 A CA 0.132 52.129 52.037 -0.067 0.000 0.801 99 A CB 0.271 19.231 19.000 -0.066 0.000 1.062 99 A HN 0.909 nan 8.150 nan 0.000 0.496 100 D N -0.128 120.259 120.400 -0.021 0.000 2.265 100 D HA -0.183 4.458 4.640 0.001 0.000 0.208 100 D C 0.551 176.871 176.300 0.033 0.000 0.977 100 D CA 1.529 55.550 54.000 0.034 0.000 0.871 100 D CB -0.243 40.597 40.800 0.067 0.000 0.925 100 D HN 0.595 nan 8.370 nan 0.000 0.485 101 D N -1.743 118.666 120.400 0.015 0.000 2.349 101 D HA 0.209 4.849 4.640 0.001 0.000 0.214 101 D C 1.694 178.002 176.300 0.012 0.000 1.063 101 D CA 0.427 54.437 54.000 0.017 0.000 0.847 101 D CB 0.031 40.839 40.800 0.013 0.000 0.933 101 D HN 0.337 nan 8.370 nan 0.000 0.513 102 G N -0.326 108.479 108.800 0.009 0.000 2.213 102 G HA2 -0.263 3.697 3.960 0.001 0.000 0.236 102 G HA3 -0.263 3.697 3.960 0.001 0.000 0.236 102 G C 0.457 175.356 174.900 -0.001 0.000 0.991 102 G CA 0.146 45.249 45.100 0.005 0.000 0.629 102 G HN 0.429 nan 8.290 nan 0.000 0.517 103 T N 3.309 117.861 114.554 -0.003 0.000 2.908 103 T HA 0.400 4.750 4.350 0.001 0.000 0.301 103 T C 0.435 175.133 174.700 -0.002 0.000 1.019 103 T CA 0.338 62.435 62.100 -0.005 0.000 1.152 103 T CB 1.014 69.876 68.868 -0.009 0.000 0.966 103 T HN 0.195 nan 8.240 nan 0.000 0.540 104 K N 3.171 123.571 120.400 0.000 0.000 2.172 104 K HA 0.480 4.800 4.320 0.001 0.000 0.276 104 K C -0.261 176.353 176.600 0.023 0.000 1.013 104 K CA -0.412 55.880 56.287 0.009 0.000 0.913 104 K CB 1.418 33.916 32.500 -0.004 0.000 1.055 104 K HN 0.523 nan 8.250 nan 0.000 0.461 105 I N 2.314 122.921 120.570 0.063 0.000 2.448 105 I HA 0.193 4.364 4.170 0.001 0.000 0.281 105 I C -0.172 176.028 176.117 0.138 0.000 1.027 105 I CA -0.658 60.693 61.300 0.084 0.000 1.111 105 I CB 1.660 39.707 38.000 0.077 0.000 1.236 105 I HN 0.297 nan 8.210 nan 0.000 0.452 106 K N 7.489 127.934 120.400 0.076 0.000 2.211 106 K HA 0.720 5.041 4.320 0.001 0.000 0.275 106 K C -1.249 175.403 176.600 0.086 0.000 1.024 106 K CA -0.398 55.926 56.287 0.063 0.000 0.887 106 K CB 1.406 33.912 32.500 0.010 0.000 1.084 106 K HN 0.649 nan 8.250 nan 0.000 0.463 107 I N 5.771 126.422 120.570 0.135 0.000 2.644 107 I HA 0.368 4.539 4.170 0.001 0.000 0.291 107 I C -2.629 173.581 176.117 0.155 0.000 1.180 107 I CA -2.690 58.697 61.300 0.145 0.000 1.040 107 I CB 2.366 40.476 38.000 0.184 0.000 1.255 107 I HN 0.574 nan 8.210 nan 0.000 0.422 108 P HA 0.146 nan 4.420 nan 0.000 0.267 108 P C 0.648 178.041 177.300 0.156 0.000 1.209 108 P CA 0.090 63.230 63.100 0.066 0.000 0.763 108 P CB 0.844 32.560 31.700 0.027 0.000 0.816 109 G N 2.908 111.832 108.800 0.207 0.000 2.470 109 G HA2 -0.229 3.731 3.960 0.001 0.000 0.220 109 G HA3 -0.229 3.731 3.960 0.001 0.000 0.220 109 G C 1.196 176.214 174.900 0.197 0.000 1.121 109 G CA 0.246 45.591 45.100 0.408 0.000 0.766 109 G HN 0.500 nan 8.290 nan 0.000 0.553 110 E N 0.073 120.334 120.200 0.102 0.000 2.209 110 E HA -0.109 4.241 4.350 0.001 0.000 0.196 110 E C 2.474 179.105 176.600 0.051 0.000 0.993 110 E CA 0.385 56.821 56.400 0.060 0.000 0.819 110 E CB 0.062 29.781 29.700 0.033 0.000 0.745 110 E HN 0.189 nan 8.360 nan 0.000 0.477 111 R N -0.057 120.475 120.500 0.053 0.000 2.235 111 R HA -0.024 4.317 4.340 0.001 0.000 0.213 111 R C 1.632 177.939 176.300 0.013 0.000 1.059 111 R CA 0.621 56.735 56.100 0.023 0.000 0.997 111 R CB -0.117 30.185 30.300 0.004 0.000 0.884 111 R HN 0.274 nan 8.270 nan 0.000 0.462 112 L N 0.593 121.837 121.223 0.036 0.000 2.728 112 L HA 0.203 4.544 4.340 0.001 0.000 0.238 112 L C 0.168 177.047 176.870 0.016 0.000 1.143 112 L CA -0.326 54.518 54.840 0.007 0.000 0.937 112 L CB 0.549 42.603 42.059 -0.008 0.000 1.225 112 L HN -0.237 nan 8.230 nan 0.000 0.507 113 V N 1.387 121.320 119.914 0.032 0.000 2.673 113 V HA 0.514 4.635 4.120 0.001 0.000 0.303 113 V C 0.772 176.882 176.094 0.027 0.000 1.046 113 V CA 0.388 62.706 62.300 0.030 0.000 1.126 113 V CB 0.507 32.350 31.823 0.034 0.000 0.934 113 V HN 0.502 nan 8.190 nan 0.000 0.487 114 G N 4.603 113.418 108.800 0.024 0.000 2.435 114 G HA2 -0.001 3.959 3.960 0.001 0.000 0.603 114 G HA3 -0.001 3.959 3.960 0.001 0.000 0.603 114 G C -0.802 174.111 174.900 0.022 0.000 1.496 114 G CA -1.183 43.932 45.100 0.026 0.000 0.896 114 G HN 0.681 nan 8.290 nan 0.000 0.657 115 R N 3.178 123.692 120.500 0.023 0.000 2.640 115 R HA 0.165 4.506 4.340 0.001 0.000 0.270 115 R C -1.187 175.126 176.300 0.022 0.000 1.024 115 R CA -0.560 55.553 56.100 0.022 0.000 1.085 115 R CB 0.790 31.103 30.300 0.022 0.000 0.963 115 R HN 0.351 nan 8.270 nan 0.000 0.426 116 P HA -0.262 nan 4.420 nan 0.000 0.216 116 P C 0.886 178.200 177.300 0.024 0.000 1.154 116 P CA 1.553 64.666 63.100 0.021 0.000 0.865 116 P CB 0.086 31.799 31.700 0.023 0.000 0.789 117 E N -1.007 119.205 120.200 0.019 0.000 2.435 117 E HA -0.045 4.305 4.350 0.001 0.000 0.195 117 E C 1.554 178.164 176.600 0.016 0.000 1.029 117 E CA 0.681 57.089 56.400 0.013 0.000 0.865 117 E CB -0.703 29.000 29.700 0.005 0.000 0.833 117 E HN 0.192 nan 8.360 nan 0.000 0.510 118 M N 0.486 120.101 119.600 0.024 0.000 2.506 118 M HA 0.138 4.618 4.480 0.001 0.000 0.260 118 M C 1.891 178.220 176.300 0.049 0.000 1.104 118 M CA 0.570 55.887 55.300 0.028 0.000 1.112 118 M CB -0.496 32.120 32.600 0.026 0.000 1.401 118 M HN 0.077 nan 8.290 nan 0.000 0.473 119 R N 0.070 120.607 120.500 0.063 0.000 2.280 119 R HA 0.021 4.361 4.340 0.001 0.000 0.207 119 R C 1.937 178.349 176.300 0.187 0.000 1.043 119 R CA 0.544 56.711 56.100 0.112 0.000 1.006 119 R CB -0.251 30.101 30.300 0.087 0.000 0.885 119 R HN 0.323 nan 8.270 nan 0.000 0.467 120 L N 0.499 121.782 121.223 0.100 0.000 2.141 120 L HA -0.114 4.227 4.340 0.001 0.000 0.209 120 L C 1.204 178.045 176.870 -0.048 0.000 1.094 120 L CA 1.298 56.162 54.840 0.040 0.000 0.763 120 L CB -0.185 41.858 42.059 -0.027 0.000 0.908 120 L HN 0.033 nan 8.230 nan 0.000 0.437 121 K N 0.000 120.399 120.400 -0.002 0.000 2.780 121 K HA 0.000 4.320 4.320 0.001 0.000 0.191 121 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 121 K CB 0.000 32.500 32.500 0.000 0.000 1.064 121 K HN 0.000 nan 8.250 nan 0.000 0.543