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 3ciq_1_E DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRFPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDR 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.337 176.300 0.062 0.000 1.140 0 M CA 0.000 55.376 55.300 0.126 0.000 0.988 0 M CB 0.000 32.651 32.600 0.085 0.000 1.302 1 I N -0.999 119.602 120.570 0.051 0.000 3.170 1 I HA 0.675 4.845 4.170 0.000 0.000 0.312 1 I C -1.075 175.060 176.117 0.030 0.000 1.085 1 I CA -0.547 60.689 61.300 -0.108 0.000 0.999 1 I CB 2.375 40.114 38.000 -0.435 0.000 1.233 1 I HN 0.094 nan 8.210 nan 0.000 0.467 2 Q N 2.847 122.644 119.800 -0.005 0.000 2.650 2 Q HA 0.465 4.805 4.340 0.000 0.000 0.239 2 Q C -1.422 174.641 176.000 0.105 0.000 0.893 2 Q CA -0.570 55.321 55.803 0.145 0.000 0.755 2 Q CB 2.300 31.122 28.738 0.141 0.000 1.349 2 Q HN 0.644 nan 8.270 nan 0.000 0.461 3 R N 0.154 120.749 120.500 0.159 0.000 2.902 3 R HA 0.524 4.864 4.340 0.000 0.000 0.258 3 R C -0.010 176.368 176.300 0.131 0.000 1.071 3 R CA -0.816 55.370 56.100 0.144 0.000 1.024 3 R CB 1.713 32.121 30.300 0.179 0.000 1.184 3 R HN 0.249 nan 8.270 nan 0.000 0.492 4 T N 2.760 117.364 114.554 0.083 0.000 2.884 4 T HA 0.216 4.566 4.350 0.000 0.000 0.298 4 T C -2.059 172.641 174.700 -0.000 0.000 0.998 4 T CA -1.405 60.718 62.100 0.038 0.000 1.124 4 T CB 0.523 69.418 68.868 0.044 0.000 0.931 4 T HN 0.289 nan 8.240 nan 0.000 0.531 5 P HA 0.240 nan 4.420 nan 0.000 0.271 5 P C -0.891 176.392 177.300 -0.028 0.000 1.216 5 P CA -0.361 62.690 63.100 -0.081 0.000 0.776 5 P CB 0.544 32.204 31.700 -0.067 0.000 0.881 6 K N 3.141 123.517 120.400 -0.041 0.000 2.183 6 K HA 0.460 4.780 4.320 0.000 0.000 0.274 6 K C -0.686 175.952 176.600 0.062 0.000 1.009 6 K CA -0.652 55.645 56.287 0.017 0.000 0.888 6 K CB 0.357 32.867 32.500 0.017 0.000 1.078 6 K HN 0.409 nan 8.250 nan 0.000 0.459 7 I N 4.419 125.044 120.570 0.091 0.000 2.406 7 I HA 0.186 4.356 4.170 0.000 0.000 0.290 7 I C -0.464 175.759 176.117 0.176 0.000 0.999 7 I CA -0.883 60.494 61.300 0.129 0.000 1.124 7 I CB 1.798 39.856 38.000 0.095 0.000 1.289 7 I HN 0.440 nan 8.210 nan 0.000 0.441 8 Q N 6.307 126.262 119.800 0.258 0.000 2.322 8 Q HA 0.523 4.863 4.340 0.000 0.000 0.265 8 Q C -0.940 175.246 176.000 0.310 0.000 0.985 8 Q CA -0.703 55.285 55.803 0.308 0.000 0.849 8 Q CB 2.830 31.799 28.738 0.385 0.000 1.274 8 Q HN 0.388 nan 8.270 nan 0.000 0.449 9 V N 4.612 124.710 119.914 0.308 0.000 2.378 9 V HA 0.563 4.683 4.120 0.000 0.000 0.288 9 V C -0.904 175.455 176.094 0.441 0.000 1.016 9 V CA -0.837 61.611 62.300 0.248 0.000 0.840 9 V CB 0.125 32.090 31.823 0.237 0.000 0.994 9 V HN 0.728 nan 8.190 nan 0.000 0.431 10 Y N 1.848 122.272 120.300 0.207 0.000 2.638 10 Y HA 0.821 5.371 4.550 -0.000 0.000 0.335 10 Y C -0.117 175.850 175.900 0.112 0.000 1.155 10 Y CA -1.263 57.007 58.100 0.282 0.000 1.046 10 Y CB 1.250 39.827 38.460 0.196 0.000 1.303 10 Y HN 0.524 nan 8.280 nan 0.000 0.460 11 S N 0.832 116.765 115.700 0.388 0.000 2.585 11 S HA 0.393 4.863 4.470 0.000 0.000 0.277 11 S C 0.822 175.567 174.600 0.243 0.000 1.241 11 S CA -0.556 57.771 58.200 0.211 0.000 1.041 11 S CB 2.025 65.447 63.200 0.369 0.000 0.987 11 S HN 0.949 nan 8.310 nan 0.000 0.512 12 R N 1.102 121.676 120.500 0.122 0.000 2.096 12 R HA 0.051 4.391 4.340 0.000 0.000 0.240 12 R C -0.487 175.625 176.300 -0.314 0.000 1.139 12 R CA 1.567 57.600 56.100 -0.111 0.000 0.952 12 R CB -0.423 29.793 30.300 -0.141 0.000 0.854 12 R HN 0.710 nan 8.270 nan 0.000 0.436 13 F N -0.088 119.964 119.950 0.171 0.000 2.575 13 F HA 0.474 5.001 4.527 -0.000 0.000 0.330 13 F C -1.844 174.056 175.800 0.167 0.000 1.056 13 F CA -3.030 55.051 58.000 0.135 0.000 0.964 13 F CB 1.395 40.451 39.000 0.093 0.000 1.258 13 F HN -0.054 nan 8.300 nan 0.000 0.484 14 P HA 0.040 nan 4.420 nan 0.000 0.265 14 P C -0.927 176.525 177.300 0.254 0.000 1.193 14 P CA -0.089 63.167 63.100 0.260 0.000 0.765 14 P CB 0.377 32.185 31.700 0.181 0.000 0.823 15 A N 3.983 126.978 122.820 0.292 0.000 2.444 15 A HA 0.168 4.488 4.320 0.000 0.000 0.273 15 A C 0.383 178.067 177.584 0.166 0.000 1.136 15 A CA 0.094 52.307 52.037 0.294 0.000 0.799 15 A CB -0.326 18.974 19.000 0.501 0.000 1.081 15 A HN 0.413 nan 8.150 nan 0.000 0.509 16 E N 2.665 122.926 120.200 0.102 0.000 2.155 16 E HA 0.181 4.531 4.350 0.000 0.000 0.264 16 E C -0.803 175.817 176.600 0.033 0.000 0.886 16 E CA -0.800 55.633 56.400 0.056 0.000 0.752 16 E CB 1.145 30.859 29.700 0.024 0.000 1.133 16 E HN 0.653 nan 8.360 nan 0.000 0.414 17 N N 0.713 119.443 118.700 0.050 0.000 2.412 17 N HA 0.048 4.788 4.740 0.000 0.000 0.258 17 N C 1.042 176.559 175.510 0.012 0.000 1.236 17 N CA 1.165 54.242 53.050 0.046 0.000 0.882 17 N CB 0.580 39.103 38.487 0.061 0.000 1.066 17 N HN 0.788 nan 8.380 nan 0.000 0.465 18 G N 0.808 109.607 108.800 -0.002 0.000 2.176 18 G HA2 -0.307 3.653 3.960 0.000 0.000 0.252 18 G HA3 -0.307 3.653 3.960 0.000 0.000 0.252 18 G C 0.084 174.958 174.900 -0.044 0.000 1.024 18 G CA 0.521 45.611 45.100 -0.017 0.000 0.755 18 G HN 0.659 nan 8.290 nan 0.000 0.507 19 K N 0.034 120.388 120.400 -0.075 0.000 2.507 19 K HA 0.573 4.893 4.320 0.000 0.000 0.251 19 K C 0.328 176.837 176.600 -0.152 0.000 0.943 19 K CA -0.305 55.927 56.287 -0.091 0.000 0.794 19 K CB 1.484 33.943 32.500 -0.069 0.000 1.188 19 K HN 0.181 nan 8.250 nan 0.000 0.428 20 S N 2.691 118.305 115.700 -0.142 0.000 2.558 20 S HA 0.129 4.599 4.470 0.000 0.000 0.288 20 S C -0.335 174.165 174.600 -0.167 0.000 1.318 20 S CA 0.109 58.197 58.200 -0.185 0.000 1.056 20 S CB 0.154 63.283 63.200 -0.120 0.000 0.853 20 S HN 0.701 nan 8.310 nan 0.000 0.505 21 N N 1.257 119.794 118.700 -0.272 0.000 3.277 21 N HA 0.489 5.229 4.740 0.000 0.000 0.278 21 N C -2.084 173.391 175.510 -0.057 0.000 1.544 21 N CA -0.516 52.490 53.050 -0.072 0.000 0.869 21 N CB 0.763 39.113 38.487 -0.229 0.000 1.584 21 N HN 0.488 nan 8.380 nan 0.000 0.564 22 F N 0.610 120.665 119.950 0.175 0.000 2.551 22 F HA 0.556 5.083 4.527 0.000 0.000 0.316 22 F C -0.193 175.725 175.800 0.195 0.000 1.089 22 F CA -0.749 57.386 58.000 0.224 0.000 0.915 22 F CB 1.652 40.712 39.000 0.100 0.000 1.186 22 F HN 0.216 nan 8.300 nan 0.000 0.456 23 L N 4.277 125.571 121.223 0.119 0.000 2.296 23 L HA 0.528 4.868 4.340 0.000 0.000 0.286 23 L C -0.909 175.849 176.870 -0.187 0.000 1.023 23 L CA -0.306 54.319 54.840 -0.358 0.000 0.812 23 L CB 0.657 42.057 42.059 -1.098 0.000 1.223 23 L HN 0.444 nan 8.230 nan 0.000 0.421 24 N N 3.573 122.090 118.700 -0.306 0.000 2.430 24 N HA 0.383 5.123 4.740 0.000 0.000 0.292 24 N C -1.340 174.013 175.510 -0.261 0.000 1.051 24 N CA -0.286 52.580 53.050 -0.307 0.000 0.917 24 N CB 1.876 39.927 38.487 -0.727 0.000 1.164 24 N HN 0.606 nan 8.380 nan 0.000 0.484 25 c N 3.927 122.511 118.600 -0.027 0.000 2.356 25 c HA 0.390 4.960 4.570 0.000 0.000 0.324 25 c C -0.839 173.377 174.090 0.211 0.000 1.167 25 c CA -0.818 55.555 56.329 0.073 0.000 1.420 25 c CB -1.297 41.258 42.510 0.075 0.000 2.036 25 c HN 0.706 nan 8.230 nan 0.000 0.435 26 Y N 5.736 126.104 120.300 0.114 0.000 2.367 26 Y HA 0.636 5.186 4.550 -0.000 0.000 0.342 26 Y C -0.408 175.595 175.900 0.171 0.000 0.979 26 Y CA -0.140 58.070 58.100 0.184 0.000 1.161 26 Y CB 0.986 39.579 38.460 0.221 0.000 1.155 26 Y HN 0.529 nan 8.280 nan 0.000 0.503 27 V N 6.234 126.071 119.914 -0.129 0.000 2.448 27 V HA 0.583 4.703 4.120 0.000 0.000 0.295 27 V C -0.564 175.377 176.094 -0.255 0.000 1.025 27 V CA -0.547 61.719 62.300 -0.056 0.000 0.859 27 V CB 1.328 33.223 31.823 0.120 0.000 0.988 27 V HN 0.840 nan 8.190 nan 0.000 0.431 28 S N 2.645 118.181 115.700 -0.275 0.000 2.632 28 S HA 1.047 5.517 4.470 0.000 0.000 0.289 28 S C -0.181 173.965 174.600 -0.756 0.000 1.115 28 S CA -0.044 57.828 58.200 -0.546 0.000 0.889 28 S CB 2.490 65.542 63.200 -0.247 0.000 1.116 28 S HN 1.647 nan 8.310 nan 0.000 0.486 29 G N 0.105 108.169 108.800 -1.225 0.000 2.404 29 G HA2 0.420 4.380 3.960 0.000 0.000 0.253 29 G HA3 0.420 4.380 3.960 0.000 0.000 0.253 29 G C -2.175 172.178 174.900 -0.911 0.000 1.253 29 G CA -0.837 43.746 45.100 -0.861 0.000 0.917 29 G HN 0.663 nan 8.290 nan 0.000 0.480 30 F N 0.943 120.867 119.950 -0.042 0.000 2.532 30 F HA 0.643 5.170 4.527 0.000 0.000 0.321 30 F C 0.260 176.301 175.800 0.402 0.000 1.089 30 F CA -0.364 57.697 58.000 0.101 0.000 0.926 30 F CB 1.693 40.645 39.000 -0.080 0.000 1.168 30 F HN 0.579 nan 8.300 nan 0.000 0.459 31 H N 1.092 120.586 119.070 0.707 0.000 2.983 31 H HA -0.084 4.472 4.556 0.000 0.000 0.327 31 H C -2.339 173.137 175.328 0.247 0.000 1.031 31 H CA -0.087 56.190 56.048 0.381 0.000 1.053 31 H CB -0.939 28.985 29.762 0.270 0.000 1.609 31 H HN 0.390 nan 8.280 nan 0.000 0.369 32 P HA -0.047 nan 4.420 nan 0.000 0.258 32 P C 0.192 177.307 177.300 -0.308 0.000 1.403 32 P CA 0.136 62.840 63.100 -0.661 0.000 0.826 32 P CB -0.259 30.736 31.700 -1.175 0.000 1.414 33 S N 0.179 115.765 115.700 -0.190 0.000 3.159 33 S HA -0.109 4.361 4.470 0.000 0.000 0.375 33 S C 0.200 174.667 174.600 -0.221 0.000 1.068 33 S CA 0.200 58.260 58.200 -0.233 0.000 1.678 33 S CB -1.440 61.627 63.200 -0.221 0.000 1.160 33 S HN 0.133 nan 8.310 nan 0.000 0.605 34 D N -0.387 119.896 120.400 -0.196 0.000 2.882 34 D HA -0.208 4.432 4.640 0.000 0.000 0.229 34 D C 0.092 176.319 176.300 -0.122 0.000 1.167 34 D CA 0.975 54.885 54.000 -0.150 0.000 0.759 34 D CB -1.562 39.156 40.800 -0.135 0.000 1.088 34 D HN 0.875 nan 8.370 nan 0.000 0.425 35 I N 0.687 121.193 120.570 -0.108 0.000 2.906 35 I HA -0.134 4.036 4.170 0.000 0.000 0.302 35 I C 0.413 176.504 176.117 -0.044 0.000 1.220 35 I CA 0.943 62.233 61.300 -0.018 0.000 1.441 35 I CB 0.327 38.364 38.000 0.061 0.000 1.336 35 I HN -0.006 nan 8.210 nan 0.000 0.565 36 E N 6.487 126.658 120.200 -0.048 0.000 2.114 36 E HA 0.387 4.737 4.350 0.000 0.000 0.266 36 E C -1.213 175.291 176.600 -0.159 0.000 0.896 36 E CA -0.647 55.696 56.400 -0.096 0.000 0.750 36 E CB 1.865 31.520 29.700 -0.074 0.000 1.121 36 E HN 0.366 nan 8.360 nan 0.000 0.413 37 V N 3.944 123.653 119.914 -0.342 0.000 2.459 37 V HA 0.341 4.461 4.120 0.000 0.000 0.295 37 V C -0.277 175.510 176.094 -0.513 0.000 1.029 37 V CA -0.765 61.214 62.300 -0.535 0.000 0.874 37 V CB 1.811 33.007 31.823 -1.045 0.000 0.985 37 V HN 0.634 nan 8.190 nan 0.000 0.438 38 D N 3.741 123.963 120.400 -0.298 0.000 2.575 38 D HA 0.579 5.219 4.640 0.000 0.000 0.236 38 D C -0.832 175.390 176.300 -0.130 0.000 1.075 38 D CA -0.357 53.533 54.000 -0.183 0.000 0.860 38 D CB 2.987 43.725 40.800 -0.104 0.000 1.475 38 D HN 0.289 nan 8.370 nan 0.000 0.474 39 L N 1.608 122.783 121.223 -0.079 0.000 2.295 39 L HA 0.481 4.821 4.340 0.000 0.000 0.285 39 L C -0.374 176.488 176.870 -0.014 0.000 1.035 39 L CA -0.709 54.105 54.840 -0.044 0.000 0.806 39 L CB 1.169 43.199 42.059 -0.048 0.000 1.214 39 L HN 0.111 nan 8.230 nan 0.000 0.426 40 L N 3.791 125.018 121.223 0.006 0.000 2.329 40 L HA 0.513 4.853 4.340 0.000 0.000 0.279 40 L C -0.218 176.639 176.870 -0.021 0.000 1.014 40 L CA -0.551 54.286 54.840 -0.005 0.000 0.814 40 L CB 1.833 43.883 42.059 -0.015 0.000 1.257 40 L HN 0.498 nan 8.230 nan 0.000 0.424 41 K N 4.011 124.361 120.400 -0.083 0.000 2.389 41 K HA 0.264 4.584 4.320 0.000 0.000 0.261 41 K C -0.533 175.938 176.600 -0.214 0.000 1.014 41 K CA -0.402 55.712 56.287 -0.287 0.000 0.920 41 K CB 0.402 32.794 32.500 -0.179 0.000 1.149 41 K HN 0.682 nan 8.250 nan 0.000 0.444 42 N N 3.431 121.991 118.700 -0.232 0.000 2.756 42 N HA -0.206 4.534 4.740 0.000 0.000 0.248 42 N C 0.572 176.039 175.510 -0.072 0.000 1.062 42 N CA 1.233 54.207 53.050 -0.127 0.000 0.696 42 N CB -1.395 37.026 38.487 -0.110 0.000 0.946 42 N HN 1.088 nan 8.380 nan 0.000 0.548 43 G N -1.006 107.760 108.800 -0.058 0.000 2.347 43 G HA2 -0.351 3.609 3.960 0.000 0.000 0.247 43 G HA3 -0.351 3.609 3.960 0.000 0.000 0.247 43 G C -0.146 174.735 174.900 -0.032 0.000 1.037 43 G CA 0.683 45.763 45.100 -0.033 0.000 0.622 43 G HN 0.454 nan 8.290 nan 0.000 0.521 44 E N 1.351 121.528 120.200 -0.039 0.000 2.289 44 E HA 0.350 4.700 4.350 0.000 0.000 0.278 44 E C 0.813 177.398 176.600 -0.025 0.000 1.032 44 E CA -0.665 55.717 56.400 -0.029 0.000 0.854 44 E CB 1.126 30.810 29.700 -0.027 0.000 1.046 44 E HN 0.613 nan 8.360 nan 0.000 0.409 45 R N 3.195 123.684 120.500 -0.019 0.000 2.570 45 R HA 0.080 4.420 4.340 0.000 0.000 0.277 45 R C -0.203 176.094 176.300 -0.005 0.000 1.039 45 R CA -0.129 55.962 56.100 -0.016 0.000 1.065 45 R CB 0.206 30.494 30.300 -0.019 0.000 0.964 45 R HN 0.448 nan 8.270 nan 0.000 0.428 46 I N 4.368 124.939 120.570 0.002 0.000 2.395 46 I HA 0.016 4.186 4.170 0.000 0.000 0.289 46 I C 1.342 177.465 176.117 0.011 0.000 1.023 46 I CA -0.157 61.153 61.300 0.016 0.000 1.350 46 I CB 1.646 39.663 38.000 0.029 0.000 1.409 46 I HN 0.755 nan 8.210 nan 0.000 0.507 47 E N 4.873 125.082 120.200 0.015 0.000 2.004 47 E HA -0.088 4.262 4.350 0.000 0.000 0.192 47 E C 0.479 177.089 176.600 0.017 0.000 0.987 47 E CA 1.016 57.424 56.400 0.013 0.000 0.822 47 E CB 0.031 29.739 29.700 0.013 0.000 0.779 47 E HN 0.452 nan 8.360 nan 0.000 0.458 48 K N 2.279 122.688 120.400 0.015 0.000 2.715 48 K HA 0.076 4.396 4.320 0.000 0.000 0.248 48 K C -0.315 176.286 176.600 0.002 0.000 1.276 48 K CA -0.339 55.955 56.287 0.011 0.000 1.209 48 K CB -0.182 32.325 32.500 0.011 0.000 1.509 48 K HN 0.039 nan 8.250 nan 0.000 0.261 49 V N -1.609 118.312 119.914 0.012 0.000 2.732 49 V HA 0.313 4.433 4.120 0.000 0.000 0.297 49 V C 0.181 176.246 176.094 -0.048 0.000 1.060 49 V CA -0.660 61.642 62.300 0.003 0.000 1.038 49 V CB 1.290 33.160 31.823 0.078 0.000 1.003 49 V HN 0.302 nan 8.190 nan 0.000 0.481 50 E N 2.529 122.572 120.200 -0.262 0.000 2.320 50 E HA 0.571 4.921 4.350 0.000 0.000 0.264 50 E C -1.260 174.952 176.600 -0.647 0.000 0.923 50 E CA -0.728 55.376 56.400 -0.493 0.000 0.796 50 E CB 2.313 31.555 29.700 -0.763 0.000 1.262 50 E HN 1.048 nan 8.360 nan 0.000 0.428 51 H N -1.596 117.109 119.070 -0.608 0.000 2.961 51 H HA 0.373 4.930 4.556 0.000 0.000 0.371 51 H C -0.575 174.637 175.328 -0.192 0.000 1.190 51 H CA -0.872 54.818 56.048 -0.597 0.000 1.138 51 H CB 1.183 30.255 29.762 -1.150 0.000 1.816 51 H HN 0.532 nan 8.280 nan 0.000 0.551 52 S N 1.568 117.274 115.700 0.010 0.000 2.617 52 S HA 0.057 4.527 4.470 0.000 0.000 0.259 52 S C -0.005 174.600 174.600 0.009 0.000 1.301 52 S CA -0.598 57.620 58.200 0.029 0.000 0.984 52 S CB 0.495 63.753 63.200 0.095 0.000 0.954 52 S HN 0.627 nan 8.310 nan 0.000 0.572 53 D N 0.195 120.598 120.400 0.006 0.000 2.368 53 D HA 0.189 4.829 4.640 0.000 0.000 0.240 53 D C -0.151 176.165 176.300 0.025 0.000 1.169 53 D CA -0.142 53.878 54.000 0.033 0.000 0.906 53 D CB 0.308 41.117 40.800 0.016 0.000 1.187 53 D HN 0.493 nan 8.370 nan 0.000 0.435 54 L N 1.002 122.254 121.223 0.048 0.000 2.290 54 L HA 0.183 4.523 4.340 0.000 0.000 0.284 54 L C -0.329 176.548 176.870 0.011 0.000 1.078 54 L CA 0.102 54.959 54.840 0.029 0.000 0.815 54 L CB 0.815 42.915 42.059 0.069 0.000 1.162 54 L HN 0.097 nan 8.230 nan 0.000 0.435 55 S N 5.543 121.096 115.700 -0.245 0.000 2.541 55 S HA 0.742 5.212 4.470 0.000 0.000 0.283 55 S C -0.711 173.821 174.600 -0.112 0.000 1.196 55 S CA -0.373 57.603 58.200 -0.373 0.000 1.062 55 S CB 0.820 63.398 63.200 -1.038 0.000 1.009 55 S HN 0.524 nan 8.310 nan 0.000 0.502 56 F N -0.463 119.340 119.950 -0.245 0.000 2.645 56 F HA 0.842 5.369 4.527 0.000 0.000 0.310 56 F C -0.282 175.360 175.800 -0.262 0.000 1.102 56 F CA -1.064 56.798 58.000 -0.231 0.000 0.952 56 F CB 0.904 39.651 39.000 -0.422 0.000 1.326 56 F HN 0.529 nan 8.300 nan 0.000 0.456 57 S N 0.447 116.051 115.700 -0.160 0.000 2.759 57 S HA 0.427 4.897 4.470 0.000 0.000 0.310 57 S C 0.594 175.104 174.600 -0.151 0.000 1.123 57 S CA -0.695 57.377 58.200 -0.213 0.000 0.959 57 S CB 1.902 65.054 63.200 -0.081 0.000 1.172 57 S HN 0.937 nan 8.310 nan 0.000 0.539 58 K N 0.631 120.967 120.400 -0.106 0.000 2.107 58 K HA -0.225 4.095 4.320 0.000 0.000 0.211 58 K C 1.032 177.673 176.600 0.067 0.000 1.049 58 K CA 2.310 58.578 56.287 -0.030 0.000 0.927 58 K CB -0.504 32.003 32.500 0.011 0.000 0.714 58 K HN 0.826 nan 8.250 nan 0.000 0.452 59 D N -2.059 118.418 120.400 0.128 0.000 2.336 59 D HA -0.122 4.518 4.640 0.000 0.000 0.229 59 D C -0.308 176.231 176.300 0.398 0.000 1.061 59 D CA 0.034 54.188 54.000 0.258 0.000 0.875 59 D CB -0.537 40.412 40.800 0.249 0.000 0.904 59 D HN 0.394 nan 8.370 nan 0.000 0.525 60 W N 1.169 122.613 121.300 0.240 0.000 4.141 60 W HA -0.262 4.398 4.660 0.000 0.000 0.336 60 W C 0.099 176.726 176.519 0.179 0.000 1.258 60 W CA 0.542 58.021 57.345 0.223 0.000 0.747 60 W CB -2.391 27.175 29.460 0.176 0.000 2.338 60 W HN 0.154 nan 8.180 nan 0.000 1.410 61 S N 0.997 116.844 115.700 0.246 0.000 2.576 61 S HA 0.671 5.141 4.470 0.000 0.000 0.276 61 S C -0.455 174.213 174.600 0.114 0.000 1.339 61 S CA -0.048 58.086 58.200 -0.110 0.000 1.039 61 S CB 1.148 64.089 63.200 -0.432 0.000 0.902 61 S HN 0.594 nan 8.310 nan 0.000 0.516 62 F N -0.418 119.491 119.950 -0.068 0.000 2.626 62 F HA 0.836 5.363 4.527 -0.000 0.000 0.311 62 F C -1.113 174.718 175.800 0.052 0.000 1.088 62 F CA -1.702 56.318 58.000 0.033 0.000 0.949 62 F CB 0.912 39.974 39.000 0.103 0.000 1.322 62 F HN 0.749 nan 8.300 nan 0.000 0.461 63 Y N 1.578 121.934 120.300 0.092 0.000 2.615 63 Y HA 0.908 5.458 4.550 -0.000 0.000 0.341 63 Y C -2.145 173.770 175.900 0.026 0.000 1.089 63 Y CA -1.876 56.157 58.100 -0.111 0.000 1.049 63 Y CB 2.001 40.333 38.460 -0.214 0.000 1.296 63 Y HN 1.065 nan 8.280 nan 0.000 0.470 64 L N 2.526 123.726 121.223 -0.038 0.000 2.643 64 L HA 0.630 4.970 4.340 0.000 0.000 0.256 64 L C -2.564 174.328 176.870 0.036 0.000 0.931 64 L CA -0.523 54.340 54.840 0.039 0.000 0.895 64 L CB 2.215 44.380 42.059 0.177 0.000 1.430 64 L HN 0.919 nan 8.230 nan 0.000 0.419 65 L N 4.239 125.538 121.223 0.127 0.000 2.356 65 L HA 0.650 4.990 4.340 0.000 0.000 0.277 65 L C -1.702 175.281 176.870 0.189 0.000 0.996 65 L CA 0.005 54.982 54.840 0.228 0.000 0.822 65 L CB 1.472 43.707 42.059 0.293 0.000 1.256 65 L HN 0.593 nan 8.230 nan 0.000 0.413 66 Y N 5.166 125.580 120.300 0.191 0.000 2.360 66 Y HA 0.635 5.185 4.550 0.000 0.000 0.337 66 Y C -0.700 175.304 175.900 0.173 0.000 1.039 66 Y CA -0.058 58.121 58.100 0.130 0.000 1.109 66 Y CB 1.590 40.075 38.460 0.043 0.000 1.201 66 Y HN 0.601 nan 8.280 nan 0.000 0.458 67 Y N -0.679 119.715 120.300 0.157 0.000 2.609 67 Y HA 0.781 5.331 4.550 -0.000 0.000 0.336 67 Y C -1.081 174.913 175.900 0.157 0.000 1.129 67 Y CA -1.252 56.917 58.100 0.116 0.000 1.040 67 Y CB 1.849 40.370 38.460 0.102 0.000 1.310 67 Y HN 0.496 nan 8.280 nan 0.000 0.460 68 T N 1.103 115.820 114.554 0.271 0.000 2.932 68 T HA 0.250 4.600 4.350 0.000 0.000 0.318 68 T C -1.795 172.909 174.700 0.007 0.000 1.265 68 T CA -0.666 61.512 62.100 0.130 0.000 1.036 68 T CB 1.638 70.501 68.868 -0.008 0.000 1.209 68 T HN 0.883 nan 8.240 nan 0.000 0.484 69 E N 3.016 123.038 120.200 -0.297 0.000 2.290 69 E HA 0.522 4.872 4.350 0.000 0.000 0.277 69 E C -0.913 175.573 176.600 -0.191 0.000 1.035 69 E CA -0.431 55.517 56.400 -0.753 0.000 0.873 69 E CB 0.358 29.532 29.700 -0.878 0.000 1.029 69 E HN 0.440 nan 8.360 nan 0.000 0.419 70 F N 0.944 120.641 119.950 -0.421 0.000 2.662 70 F HA 0.447 4.974 4.527 -0.000 0.000 0.312 70 F C -1.130 174.545 175.800 -0.210 0.000 1.113 70 F CA -1.219 56.615 58.000 -0.276 0.000 0.951 70 F CB 1.628 40.405 39.000 -0.370 0.000 1.344 70 F HN 0.134 nan 8.300 nan 0.000 0.462 71 T N 4.226 118.564 114.554 -0.359 0.000 2.821 71 T HA 0.504 4.854 4.350 0.000 0.000 0.307 71 T C -2.807 171.725 174.700 -0.281 0.000 1.034 71 T CA -1.889 59.959 62.100 -0.419 0.000 0.953 71 T CB 0.337 69.105 68.868 -0.167 0.000 0.968 71 T HN 0.570 nan 8.240 nan 0.000 0.462 72 P HA 0.197 nan 4.420 nan 0.000 0.267 72 P C -0.004 177.398 177.300 0.170 0.000 1.205 72 P CA 0.025 63.169 63.100 0.074 0.000 0.765 72 P CB 0.634 32.408 31.700 0.124 0.000 0.828 73 T N -0.833 113.895 114.554 0.290 0.000 2.841 73 T HA 0.323 4.673 4.350 0.000 0.000 0.276 73 T C 1.084 175.904 174.700 0.200 0.000 1.003 73 T CA -0.628 61.587 62.100 0.192 0.000 0.995 73 T CB 1.265 70.225 68.868 0.152 0.000 1.260 73 T HN 0.278 nan 8.240 nan 0.000 0.581 74 E N 0.065 120.343 120.200 0.130 0.000 2.112 74 E HA -0.004 4.346 4.350 0.000 0.000 0.190 74 E C 1.945 178.605 176.600 0.100 0.000 0.979 74 E CA 0.711 57.173 56.400 0.103 0.000 0.814 74 E CB 0.047 29.787 29.700 0.066 0.000 0.762 74 E HN 0.531 nan 8.360 nan 0.000 0.460 75 K N 0.509 120.965 120.400 0.093 0.000 2.202 75 K HA 0.022 4.342 4.320 0.000 0.000 0.201 75 K C 0.061 176.698 176.600 0.062 0.000 1.051 75 K CA 0.171 56.496 56.287 0.065 0.000 0.977 75 K CB 0.295 32.821 32.500 0.044 0.000 0.792 75 K HN 0.011 nan 8.250 nan 0.000 0.469 76 D N 2.669 123.122 120.400 0.089 0.000 2.425 76 D HA 0.025 4.666 4.640 0.000 0.000 0.247 76 D C -0.452 175.854 176.300 0.009 0.000 1.147 76 D CA 0.682 54.681 54.000 -0.001 0.000 0.879 76 D CB 0.787 41.600 40.800 0.022 0.000 1.179 76 D HN 0.065 nan 8.370 nan 0.000 0.456 77 E N 1.431 121.550 120.200 -0.134 0.000 2.158 77 E HA 0.296 4.647 4.350 0.000 0.000 0.271 77 E C -0.812 175.686 176.600 -0.170 0.000 0.911 77 E CA -0.644 55.746 56.400 -0.017 0.000 0.767 77 E CB 1.174 30.883 29.700 0.014 0.000 1.120 77 E HN 0.338 nan 8.360 nan 0.000 0.405 78 Y N 1.000 121.436 120.300 0.226 0.000 2.446 78 Y HA 0.704 5.254 4.550 0.000 0.000 0.338 78 Y C 0.213 176.190 175.900 0.127 0.000 1.055 78 Y CA -0.683 57.478 58.100 0.102 0.000 1.101 78 Y CB 2.079 40.490 38.460 -0.081 0.000 1.221 78 Y HN 0.558 nan 8.280 nan 0.000 0.460 79 A N 0.766 123.696 122.820 0.183 0.000 2.609 79 A HA 0.664 4.984 4.320 0.000 0.000 0.291 79 A C -1.864 175.756 177.584 0.060 0.000 1.096 79 A CA -0.733 51.380 52.037 0.128 0.000 0.684 79 A CB 1.134 20.186 19.000 0.087 0.000 1.282 79 A HN 0.815 nan 8.150 nan 0.000 0.412 80 c N 0.894 119.524 118.600 0.050 0.000 2.345 80 c HA 0.820 5.390 4.570 0.000 0.000 0.323 80 c C 0.048 174.137 174.090 -0.001 0.000 1.276 80 c CA -0.450 55.883 56.329 0.007 0.000 1.543 80 c CB 0.204 42.723 42.510 0.016 0.000 2.211 80 c HN 0.877 nan 8.230 nan 0.000 0.493 81 R N 4.649 125.127 120.500 -0.036 0.000 2.445 81 R HA 0.789 5.129 4.340 0.000 0.000 0.308 81 R C -1.751 174.514 176.300 -0.059 0.000 0.961 81 R CA -0.361 55.720 56.100 -0.032 0.000 0.862 81 R CB 1.484 31.765 30.300 -0.031 0.000 1.144 81 R HN 0.629 nan 8.270 nan 0.000 0.447 82 V N 4.640 124.539 119.914 -0.024 0.000 2.531 82 V HA 0.357 4.477 4.120 0.000 0.000 0.301 82 V C -0.624 175.484 176.094 0.022 0.000 1.034 82 V CA -0.963 61.328 62.300 -0.015 0.000 0.865 82 V CB 1.923 33.756 31.823 0.016 0.000 0.995 82 V HN 0.779 nan 8.190 nan 0.000 0.424 83 N N 3.171 121.885 118.700 0.023 0.000 2.400 83 N HA 0.501 5.241 4.740 0.000 0.000 0.288 83 N C -1.216 174.364 175.510 0.117 0.000 1.024 83 N CA -0.336 52.742 53.050 0.048 0.000 0.894 83 N CB 1.586 40.074 38.487 0.001 0.000 1.173 83 N HN 0.804 nan 8.380 nan 0.000 0.487 84 H N 0.739 119.817 119.070 0.013 0.000 3.046 84 H HA 0.100 4.656 4.556 0.000 0.000 0.361 84 H C 0.879 176.223 175.328 0.026 0.000 1.235 84 H CA -0.453 55.613 56.048 0.031 0.000 1.146 84 H CB 1.822 31.632 29.762 0.079 0.000 1.859 84 H HN 0.233 nan 8.280 nan 0.000 0.548 85 V N 1.160 120.909 119.914 -0.274 0.000 2.720 85 V HA -0.165 3.955 4.120 0.000 0.000 0.256 85 V C 1.994 178.118 176.094 0.050 0.000 1.082 85 V CA 2.162 64.392 62.300 -0.117 0.000 1.101 85 V CB -1.440 30.268 31.823 -0.192 0.000 0.693 85 V HN 0.812 nan 8.190 nan 0.000 0.479 86 T N -1.672 113.037 114.554 0.257 0.000 3.055 86 T HA 0.184 4.534 4.350 0.000 0.000 0.265 86 T C 0.631 175.424 174.700 0.156 0.000 1.111 86 T CA 0.378 62.620 62.100 0.235 0.000 1.118 86 T CB -0.522 68.532 68.868 0.310 0.000 0.909 86 T HN 0.445 nan 8.240 nan 0.000 0.501 87 L N 2.560 123.879 121.223 0.159 0.000 2.275 87 L HA 0.385 4.725 4.340 0.000 0.000 0.288 87 L C 1.558 178.465 176.870 0.062 0.000 1.046 87 L CA -0.618 54.282 54.840 0.100 0.000 0.805 87 L CB 1.723 43.845 42.059 0.105 0.000 1.193 87 L HN 0.208 nan 8.230 nan 0.000 0.426 88 S N 1.506 117.233 115.700 0.044 0.000 2.436 88 S HA 0.028 4.498 4.470 0.000 0.000 0.228 88 S C 0.573 175.187 174.600 0.022 0.000 1.014 88 S CA 0.198 58.414 58.200 0.027 0.000 0.950 88 S CB 0.047 63.260 63.200 0.022 0.000 0.784 88 S HN 0.695 nan 8.310 nan 0.000 0.504 89 Q N 1.585 121.402 119.800 0.028 0.000 2.375 89 Q HA 0.469 4.809 4.340 0.000 0.000 0.271 89 Q C -2.997 173.020 176.000 0.028 0.000 1.074 89 Q CA -2.770 53.046 55.803 0.022 0.000 0.808 89 Q CB 2.113 30.863 28.738 0.019 0.000 1.327 89 Q HN 0.155 nan 8.270 nan 0.000 0.441 90 P HA -0.045 nan 4.420 nan 0.000 0.262 90 P C -0.965 176.348 177.300 0.022 0.000 1.199 90 P CA 0.234 63.346 63.100 0.020 0.000 0.763 90 P CB 0.519 32.223 31.700 0.006 0.000 0.790 91 K N 3.975 124.393 120.400 0.029 0.000 2.312 91 K HA 0.324 4.644 4.320 0.000 0.000 0.287 91 K C -0.227 176.389 176.600 0.026 0.000 1.062 91 K CA -0.449 55.857 56.287 0.031 0.000 0.934 91 K CB 0.063 32.586 32.500 0.038 0.000 1.027 91 K HN 0.431 nan 8.250 nan 0.000 0.478 92 I N 4.492 125.079 120.570 0.028 0.000 2.362 92 I HA 0.224 4.394 4.170 0.000 0.000 0.289 92 I C -0.728 175.416 176.117 0.045 0.000 0.994 92 I CA -1.077 60.241 61.300 0.031 0.000 1.158 92 I CB 1.817 39.833 38.000 0.025 0.000 1.315 92 I HN 0.186 nan 8.210 nan 0.000 0.451 93 V N 6.716 126.665 119.914 0.058 0.000 2.409 93 V HA 0.314 4.434 4.120 0.000 0.000 0.291 93 V C 0.229 176.388 176.094 0.108 0.000 1.020 93 V CA -0.896 61.452 62.300 0.080 0.000 0.848 93 V CB 1.547 33.423 31.823 0.090 0.000 0.990 93 V HN 0.658 nan 8.190 nan 0.000 0.430 94 K N 2.998 123.466 120.400 0.113 0.000 2.180 94 K HA 0.218 4.538 4.320 0.000 0.000 0.251 94 K C -0.667 176.074 176.600 0.235 0.000 1.014 94 K CA -0.302 56.076 56.287 0.152 0.000 0.913 94 K CB 0.983 33.546 32.500 0.105 0.000 1.008 94 K HN 0.669 nan 8.250 nan 0.000 0.490 95 W N 2.575 123.924 121.300 0.081 0.000 2.433 95 W HA 0.176 4.837 4.660 0.000 0.000 0.315 95 W C -1.067 175.514 176.519 0.104 0.000 1.087 95 W CA -0.636 56.767 57.345 0.097 0.000 1.205 95 W CB 0.892 30.412 29.460 0.100 0.000 1.288 95 W HN 0.427 nan 8.180 nan 0.000 0.504 96 D N 7.327 127.501 120.400 -0.376 0.000 2.473 96 D HA 0.333 4.973 4.640 0.000 0.000 0.226 96 D C 0.198 176.084 176.300 -0.690 0.000 1.089 96 D CA -0.072 53.678 54.000 -0.417 0.000 0.883 96 D CB 0.703 41.411 40.800 -0.154 0.000 1.029 96 D HN 0.213 nan 8.370 nan 0.000 0.517 97 R N 0.000 119.958 120.500 -0.904 0.000 2.786 97 R HA 0.000 4.340 4.340 0.000 0.000 0.208 97 R CA 0.000 55.697 56.100 -0.671 0.000 0.921 97 R CB 0.000 29.891 30.300 -0.681 0.000 0.687 97 R HN 0.000 nan 8.270 nan 0.000 0.535