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 3e6f_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHASMAEP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.403 176.300 0.172 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 Q N 1.602 121.507 119.800 0.174 0.000 2.476 2 Q HA 0.358 4.687 4.340 -0.018 0.000 0.236 2 Q C -1.915 174.231 176.000 0.242 0.000 0.844 2 Q CA -0.310 55.657 55.803 0.273 0.000 0.972 2 Q CB 1.668 30.520 28.738 0.188 0.000 1.498 2 Q HN 0.178 nan 8.270 nan 0.000 0.454 3 K N 1.487 122.082 120.400 0.325 0.000 2.270 3 K HA 0.553 4.863 4.320 -0.018 0.000 0.255 3 K C -0.849 175.890 176.600 0.231 0.000 0.936 3 K CA -0.727 55.703 56.287 0.238 0.000 0.809 3 K CB 2.010 34.636 32.500 0.211 0.000 1.131 3 K HN 0.324 nan 8.250 nan 0.000 0.427 4 T N 4.390 119.042 114.554 0.163 0.000 2.814 4 T HA 0.194 4.533 4.350 -0.018 0.000 0.297 4 T C -2.344 172.408 174.700 0.086 0.000 0.956 4 T CA -1.297 60.877 62.100 0.123 0.000 1.123 4 T CB 0.580 69.510 68.868 0.102 0.000 0.902 4 T HN 0.258 nan 8.240 nan 0.000 0.528 5 P HA 0.178 nan 4.420 nan 0.000 0.271 5 P C -0.427 176.898 177.300 0.042 0.000 1.218 5 P CA -0.503 62.618 63.100 0.035 0.000 0.780 5 P CB 0.512 32.091 31.700 -0.201 0.000 0.901 6 Q N 1.921 121.761 119.800 0.066 0.000 2.271 6 Q HA 0.459 4.788 4.340 -0.018 0.000 0.258 6 Q C -0.616 175.407 176.000 0.038 0.000 0.936 6 Q CA -0.489 55.344 55.803 0.050 0.000 0.909 6 Q CB 1.453 30.221 28.738 0.049 0.000 1.253 6 Q HN 0.323 nan 8.270 nan 0.000 0.440 7 I N 2.286 122.886 120.570 0.050 0.000 2.389 7 I HA 0.245 4.404 4.170 -0.018 0.000 0.288 7 I C -0.298 175.893 176.117 0.123 0.000 0.999 7 I CA -0.213 61.126 61.300 0.064 0.000 1.129 7 I CB 1.710 39.729 38.000 0.031 0.000 1.288 7 I HN 0.350 nan 8.210 nan 0.000 0.444 8 Q N 4.955 124.875 119.800 0.199 0.000 2.310 8 Q HA 0.702 5.031 4.340 -0.018 0.000 0.270 8 Q C -1.347 174.878 176.000 0.375 0.000 1.025 8 Q CA -0.739 55.238 55.803 0.291 0.000 0.772 8 Q CB 3.128 32.068 28.738 0.337 0.000 1.253 8 Q HN 0.394 nan 8.270 nan 0.000 0.450 9 V N 3.879 123.997 119.914 0.339 0.000 2.459 9 V HA 0.644 4.753 4.120 -0.018 0.000 0.295 9 V C -1.005 175.354 176.094 0.441 0.000 1.029 9 V CA -0.627 61.822 62.300 0.248 0.000 0.874 9 V CB 0.405 32.344 31.823 0.193 0.000 0.985 9 V HN 0.737 nan 8.190 nan 0.000 0.438 10 Y N 1.635 121.994 120.300 0.098 0.000 2.677 10 Y HA 0.779 5.317 4.550 -0.020 0.000 0.334 10 Y C -0.370 175.497 175.900 -0.054 0.000 1.196 10 Y CA -1.240 56.957 58.100 0.161 0.000 1.059 10 Y CB 1.069 39.614 38.460 0.142 0.000 1.315 10 Y HN 0.564 nan 8.280 nan 0.000 0.455 11 S N 0.489 116.289 115.700 0.166 0.000 2.638 11 S HA 0.523 4.982 4.470 -0.018 0.000 0.298 11 S C 0.593 175.264 174.600 0.119 0.000 1.111 11 S CA -0.698 57.517 58.200 0.025 0.000 1.027 11 S CB 2.206 65.503 63.200 0.162 0.000 1.064 11 S HN 0.930 nan 8.310 nan 0.000 0.525 12 R N 0.635 121.134 120.500 -0.002 0.000 2.115 12 R HA 0.082 4.411 4.340 -0.018 0.000 0.230 12 R C -0.244 175.830 176.300 -0.377 0.000 1.111 12 R CA 1.587 57.576 56.100 -0.186 0.000 0.976 12 R CB -0.731 29.397 30.300 -0.287 0.000 0.870 12 R HN 0.880 nan 8.270 nan 0.000 0.445 13 H N -1.643 117.486 119.070 0.098 0.000 2.747 13 H HA 0.416 4.969 4.556 -0.005 0.000 0.371 13 H C -2.453 172.949 175.328 0.123 0.000 1.161 13 H CA -2.512 53.586 56.048 0.082 0.000 1.167 13 H CB 1.633 31.417 29.762 0.037 0.000 1.732 13 H HN -0.094 nan 8.280 nan 0.000 0.544 14 P HA -0.015 nan 4.420 nan 0.000 0.263 14 P C -2.379 175.037 177.300 0.193 0.000 1.195 14 P CA -0.772 62.444 63.100 0.192 0.000 0.762 14 P CB -0.070 31.707 31.700 0.129 0.000 0.799 15 P HA 0.048 nan 4.420 nan 0.000 0.266 15 P C -0.662 176.712 177.300 0.123 0.000 1.195 15 P CA 0.467 63.707 63.100 0.234 0.000 0.768 15 P CB 0.910 32.885 31.700 0.459 0.000 0.838 16 E N 1.803 122.041 120.200 0.063 0.000 2.343 16 E HA 0.172 4.511 4.350 -0.018 0.000 0.260 16 E C -0.584 176.021 176.600 0.009 0.000 0.908 16 E CA -0.808 55.610 56.400 0.029 0.000 0.814 16 E CB 0.808 30.510 29.700 0.002 0.000 1.302 16 E HN 0.373 nan 8.360 nan 0.000 0.408 17 N N 1.517 120.239 118.700 0.035 0.000 2.223 17 N HA -0.079 4.650 4.740 -0.018 0.000 0.271 17 N C 1.009 176.521 175.510 0.004 0.000 1.315 17 N CA 1.706 54.778 53.050 0.035 0.000 0.835 17 N CB 0.686 39.202 38.487 0.047 0.000 1.066 17 N HN 0.960 nan 8.380 nan 0.000 0.486 18 G N 1.086 109.879 108.800 -0.011 0.000 2.136 18 G HA2 -0.297 3.652 3.960 -0.018 0.000 0.242 18 G HA3 -0.297 3.652 3.960 -0.018 0.000 0.242 18 G C 0.085 174.949 174.900 -0.059 0.000 0.989 18 G CA 0.390 45.475 45.100 -0.025 0.000 0.682 18 G HN 0.683 nan 8.290 nan 0.000 0.522 19 K N 1.173 121.517 120.400 -0.094 0.000 2.502 19 K HA 0.514 4.823 4.320 -0.018 0.000 0.254 19 K C -2.396 174.089 176.600 -0.193 0.000 0.947 19 K CA -2.295 53.922 56.287 -0.116 0.000 0.834 19 K CB 2.391 34.835 32.500 -0.094 0.000 1.112 19 K HN 0.017 nan 8.250 nan 0.000 0.427 20 P HA -0.047 nan 4.420 nan 0.000 0.265 20 P C -1.066 176.093 177.300 -0.235 0.000 1.187 20 P CA 0.154 63.129 63.100 -0.207 0.000 0.766 20 P CB 0.722 32.355 31.700 -0.112 0.000 0.820 21 N N 1.859 120.358 118.700 -0.333 0.000 3.522 21 N HA 0.493 5.222 4.740 -0.018 0.000 0.328 21 N C -1.468 174.066 175.510 0.040 0.000 1.623 21 N CA -0.606 52.332 53.050 -0.188 0.000 0.812 21 N CB 1.401 39.633 38.487 -0.426 0.000 2.008 21 N HN 0.250 nan 8.380 nan 0.000 0.601 22 I N 1.771 122.486 120.570 0.242 0.000 2.534 22 I HA 0.333 4.492 4.170 -0.018 0.000 0.288 22 I C -1.011 175.150 176.117 0.074 0.000 1.077 22 I CA -0.741 60.685 61.300 0.211 0.000 1.051 22 I CB 2.360 40.386 38.000 0.043 0.000 1.234 22 I HN 0.322 nan 8.210 nan 0.000 0.425 23 L N 6.419 127.471 121.223 -0.285 0.000 2.309 23 L HA 0.523 4.852 4.340 -0.018 0.000 0.282 23 L C -0.847 175.732 176.870 -0.486 0.000 1.036 23 L CA 0.063 54.443 54.840 -0.766 0.000 0.806 23 L CB 1.200 42.417 42.059 -1.402 0.000 1.220 23 L HN 0.506 nan 8.230 nan 0.000 0.429 24 N N 2.813 121.147 118.700 -0.610 0.000 2.284 24 N HA 0.518 5.247 4.740 -0.018 0.000 0.300 24 N C -1.565 173.647 175.510 -0.497 0.000 1.047 24 N CA -0.414 52.290 53.050 -0.576 0.000 0.821 24 N CB 1.841 39.752 38.487 -0.960 0.000 1.337 24 N HN 0.572 nan 8.380 nan 0.000 0.482 25 c N 3.233 121.706 118.600 -0.211 0.000 2.316 25 c HA 0.467 5.026 4.570 -0.018 0.000 0.324 25 c C -1.326 172.844 174.090 0.134 0.000 1.226 25 c CA -0.659 55.638 56.329 -0.052 0.000 1.450 25 c CB -1.308 41.167 42.510 -0.058 0.000 2.123 25 c HN 0.741 nan 8.230 nan 0.000 0.454 26 Y N 5.762 126.114 120.300 0.088 0.000 2.342 26 Y HA 0.646 5.185 4.550 -0.017 0.000 0.338 26 Y C -0.550 175.455 175.900 0.176 0.000 0.965 26 Y CA -0.608 57.603 58.100 0.186 0.000 1.159 26 Y CB 1.226 39.880 38.460 0.322 0.000 1.157 26 Y HN 0.512 nan 8.280 nan 0.000 0.486 27 V N 6.601 126.493 119.914 -0.037 0.000 2.384 27 V HA 0.594 4.703 4.120 -0.018 0.000 0.287 27 V C 0.023 176.147 176.094 0.048 0.000 1.020 27 V CA -0.287 62.002 62.300 -0.019 0.000 0.850 27 V CB 1.253 33.065 31.823 -0.019 0.000 0.987 27 V HN 0.887 nan 8.190 nan 0.000 0.436 28 T N 0.758 115.335 114.554 0.038 0.000 2.742 28 T HA 0.513 4.852 4.350 -0.018 0.000 0.282 28 T C -0.030 174.790 174.700 0.201 0.000 1.025 28 T CA -0.621 61.526 62.100 0.079 0.000 1.020 28 T CB 1.585 70.334 68.868 -0.198 0.000 1.317 28 T HN 0.530 nan 8.240 nan 0.000 0.538 29 Q N 0.240 120.086 119.800 0.077 0.000 2.435 29 Q HA -0.174 4.155 4.340 -0.018 0.000 0.286 29 Q C -0.778 175.307 176.000 0.142 0.000 1.229 29 Q CA 0.678 56.525 55.803 0.073 0.000 0.884 29 Q CB -1.975 26.806 28.738 0.072 0.000 1.245 29 Q HN 0.630 nan 8.270 nan 0.000 0.488 30 F N -2.484 117.507 119.950 0.068 0.000 2.557 30 F HA 0.881 5.397 4.527 -0.018 0.000 0.336 30 F C 0.001 175.949 175.800 0.247 0.000 1.058 30 F CA -1.157 56.839 58.000 -0.006 0.000 0.988 30 F CB 1.425 40.212 39.000 -0.355 0.000 1.275 30 F HN 0.039 nan 8.300 nan 0.000 0.488 31 H N 0.518 119.801 119.070 0.355 0.000 3.140 31 H HA 0.285 4.830 4.556 -0.018 0.000 0.336 31 H C -3.334 172.317 175.328 0.538 0.000 1.142 31 H CA -1.472 54.841 56.048 0.442 0.000 1.308 31 H CB 2.877 32.820 29.762 0.302 0.000 1.970 31 H HN 0.535 nan 8.280 nan 0.000 0.521 32 P HA 0.113 nan 4.420 nan 0.000 0.273 32 P C -2.134 175.097 177.300 -0.116 0.000 1.250 32 P CA -0.974 61.801 63.100 -0.541 0.000 0.793 32 P CB 0.781 32.293 31.700 -0.314 0.000 1.011 33 P HA -0.207 nan 4.420 nan 0.000 0.216 33 P C 0.902 178.138 177.300 -0.108 0.000 1.150 33 P CA 1.494 64.139 63.100 -0.759 0.000 0.843 33 P CB -0.513 30.446 31.700 -1.235 0.000 0.787 34 H N 1.040 120.036 119.070 -0.123 0.000 3.034 34 H HA 0.229 4.775 4.556 -0.018 0.000 0.324 34 H C -0.071 175.293 175.328 0.059 0.000 1.015 34 H CA 0.769 56.785 56.048 -0.052 0.000 1.429 34 H CB -0.103 29.600 29.762 -0.098 0.000 1.429 34 H HN 0.059 nan 8.280 nan 0.000 0.585 35 I N 3.962 124.195 120.570 -0.563 0.000 2.842 35 I HA 0.153 4.312 4.170 -0.018 0.000 0.296 35 I C -1.528 174.361 176.117 -0.381 0.000 1.538 35 I CA -0.525 60.592 61.300 -0.306 0.000 0.994 35 I CB 2.060 39.832 38.000 -0.380 0.000 1.372 35 I HN 0.635 nan 8.210 nan 0.000 0.478 36 E N 6.452 126.516 120.200 -0.226 0.000 2.222 36 E HA 0.685 5.025 4.350 -0.018 0.000 0.267 36 E C -1.387 175.131 176.600 -0.137 0.000 0.884 36 E CA -0.616 55.685 56.400 -0.164 0.000 0.764 36 E CB 2.911 32.559 29.700 -0.086 0.000 1.169 36 E HN 0.357 nan 8.360 nan 0.000 0.413 37 I N 1.988 122.486 120.570 -0.121 0.000 2.769 37 I HA 0.336 4.495 4.170 -0.018 0.000 0.298 37 I C -1.038 175.027 176.117 -0.088 0.000 1.128 37 I CA -0.901 60.335 61.300 -0.107 0.000 1.031 37 I CB 2.127 40.062 38.000 -0.109 0.000 1.235 37 I HN 0.428 nan 8.210 nan 0.000 0.423 38 Q N 5.130 124.880 119.800 -0.085 0.000 2.353 38 Q HA 0.599 4.928 4.340 -0.018 0.000 0.275 38 Q C -1.321 174.628 176.000 -0.086 0.000 1.029 38 Q CA -0.512 55.244 55.803 -0.078 0.000 0.848 38 Q CB 3.036 31.734 28.738 -0.067 0.000 1.390 38 Q HN 0.497 nan 8.270 nan 0.000 0.401 39 M N 2.612 122.162 119.600 -0.083 0.000 2.268 39 M HA 0.529 4.998 4.480 -0.018 0.000 0.344 39 M C -1.074 175.185 176.300 -0.068 0.000 1.106 39 M CA -0.472 54.776 55.300 -0.086 0.000 1.010 39 M CB 0.986 33.526 32.600 -0.100 0.000 1.649 39 M HN 0.419 nan 8.290 nan 0.000 0.443 40 L N 2.981 124.158 121.223 -0.077 0.000 2.334 40 L HA 0.591 4.920 4.340 -0.018 0.000 0.276 40 L C -0.256 176.542 176.870 -0.119 0.000 1.014 40 L CA -0.737 54.053 54.840 -0.084 0.000 0.815 40 L CB 1.756 43.755 42.059 -0.100 0.000 1.268 40 L HN 0.618 nan 8.230 nan 0.000 0.428 41 K N 3.252 123.553 120.400 -0.165 0.000 2.483 41 K HA 0.282 4.591 4.320 -0.018 0.000 0.256 41 K C -0.435 176.032 176.600 -0.221 0.000 0.961 41 K CA -0.457 55.610 56.287 -0.367 0.000 0.873 41 K CB 0.618 32.938 32.500 -0.300 0.000 1.107 41 K HN 0.642 nan 8.250 nan 0.000 0.432 42 N N 3.314 121.894 118.700 -0.200 0.000 2.735 42 N HA -0.203 4.526 4.740 -0.018 0.000 0.248 42 N C 0.516 176.010 175.510 -0.028 0.000 1.083 42 N CA 1.474 54.479 53.050 -0.074 0.000 0.703 42 N CB -1.357 37.087 38.487 -0.070 0.000 1.005 42 N HN 1.118 nan 8.380 nan 0.000 0.550 43 G N -1.249 107.540 108.800 -0.018 0.000 2.189 43 G HA2 -0.368 3.581 3.960 -0.018 0.000 0.267 43 G HA3 -0.368 3.581 3.960 -0.018 0.000 0.267 43 G C -0.063 174.822 174.900 -0.025 0.000 0.975 43 G CA 1.056 46.154 45.100 -0.004 0.000 0.644 43 G HN 0.566 nan 8.290 nan 0.000 0.537 44 K N 0.274 120.649 120.400 -0.042 0.000 2.244 44 K HA 0.499 4.808 4.320 -0.018 0.000 0.260 44 K C 0.211 176.785 176.600 -0.042 0.000 0.951 44 K CA -0.916 55.350 56.287 -0.035 0.000 0.826 44 K CB 1.894 34.376 32.500 -0.030 0.000 1.108 44 K HN 0.175 nan 8.250 nan 0.000 0.433 45 K N 2.984 123.363 120.400 -0.036 0.000 2.524 45 K HA -0.020 4.290 4.320 -0.018 0.000 0.279 45 K C -0.582 176.000 176.600 -0.029 0.000 0.993 45 K CA 0.270 56.535 56.287 -0.037 0.000 1.030 45 K CB 0.197 32.678 32.500 -0.033 0.000 0.891 45 K HN 0.491 nan 8.250 nan 0.000 0.488 46 I N 8.399 128.952 120.570 -0.028 0.000 2.337 46 I HA 0.105 4.264 4.170 -0.018 0.000 0.291 46 I C -1.483 174.623 176.117 -0.018 0.000 1.046 46 I CA -2.170 59.123 61.300 -0.011 0.000 1.324 46 I CB 1.280 39.280 38.000 -0.000 0.000 1.409 46 I HN 0.735 nan 8.210 nan 0.000 0.494 47 P HA -0.178 nan 4.420 nan 0.000 0.214 47 P C -0.244 177.044 177.300 -0.019 0.000 1.172 47 P CA 1.494 64.587 63.100 -0.012 0.000 0.925 47 P CB 0.143 31.842 31.700 -0.002 0.000 0.793 48 K N -0.061 120.330 120.400 -0.014 0.000 2.292 48 K HA 0.423 4.732 4.320 -0.018 0.000 0.270 48 K C -1.221 175.351 176.600 -0.046 0.000 1.062 48 K CA -0.402 55.870 56.287 -0.024 0.000 0.916 48 K CB 1.293 33.788 32.500 -0.008 0.000 1.166 48 K HN -0.174 nan 8.250 nan 0.000 0.458 49 V N 3.231 123.098 119.914 -0.080 0.000 2.525 49 V HA 0.165 4.274 4.120 -0.018 0.000 0.299 49 V C -0.375 175.600 176.094 -0.198 0.000 1.034 49 V CA -0.947 61.269 62.300 -0.139 0.000 0.863 49 V CB 1.764 33.511 31.823 -0.126 0.000 0.999 49 V HN 0.693 nan 8.190 nan 0.000 0.423 50 E N 4.895 124.883 120.200 -0.353 0.000 2.313 50 E HA 0.435 4.775 4.350 -0.018 0.000 0.276 50 E C -0.668 175.689 176.600 -0.405 0.000 1.031 50 E CA -0.405 55.770 56.400 -0.374 0.000 0.857 50 E CB 0.948 30.408 29.700 -0.400 0.000 1.040 50 E HN 0.405 nan 8.360 nan 0.000 0.408 51 M N 2.620 122.115 119.600 -0.177 0.000 2.043 51 M HA 0.160 4.630 4.480 -0.018 0.000 0.322 51 M C -0.258 176.043 176.300 0.001 0.000 0.962 51 M CA -0.705 54.545 55.300 -0.084 0.000 0.927 51 M CB 0.848 33.414 32.600 -0.057 0.000 1.466 51 M HN 0.472 nan 8.290 nan 0.000 0.412 52 S N 1.870 117.612 115.700 0.071 0.000 2.559 52 S HA 0.101 4.560 4.470 -0.018 0.000 0.282 52 S C -0.071 174.579 174.600 0.084 0.000 1.336 52 S CA -0.295 57.975 58.200 0.117 0.000 1.037 52 S CB 0.471 63.782 63.200 0.185 0.000 0.853 52 S HN 0.582 nan 8.310 nan 0.000 0.523 53 D N 2.759 123.200 120.400 0.069 0.000 2.424 53 D HA 0.111 4.741 4.640 -0.018 0.000 0.244 53 D C 0.721 177.042 176.300 0.035 0.000 1.134 53 D CA 0.156 54.184 54.000 0.046 0.000 0.881 53 D CB 0.296 41.119 40.800 0.039 0.000 1.191 53 D HN 0.476 nan 8.370 nan 0.000 0.445 54 M N 1.259 120.880 119.600 0.035 0.000 2.247 54 M HA -0.001 4.468 4.480 -0.018 0.000 0.318 54 M C 0.763 177.053 176.300 -0.017 0.000 1.054 54 M CA 0.567 55.886 55.300 0.031 0.000 1.117 54 M CB -0.119 32.518 32.600 0.063 0.000 1.515 54 M HN 0.501 nan 8.290 nan 0.000 0.442 55 S N 1.477 117.083 115.700 -0.157 0.000 2.688 55 S HA 0.924 5.383 4.470 -0.018 0.000 0.275 55 S C -1.121 173.325 174.600 -0.256 0.000 1.175 55 S CA -1.030 56.970 58.200 -0.332 0.000 0.818 55 S CB 2.147 64.837 63.200 -0.849 0.000 1.157 55 S HN 0.609 nan 8.310 nan 0.000 0.482 56 F N -0.374 119.338 119.950 -0.395 0.000 2.608 56 F HA 0.856 5.372 4.527 -0.018 0.000 0.309 56 F C -0.405 175.351 175.800 -0.074 0.000 1.103 56 F CA -0.810 56.975 58.000 -0.358 0.000 0.954 56 F CB 1.252 39.901 39.000 -0.585 0.000 1.267 56 F HN 0.802 nan 8.300 nan 0.000 0.444 57 S N 1.162 116.978 115.700 0.194 0.000 2.722 57 S HA 0.399 4.858 4.470 -0.018 0.000 0.292 57 S C 0.759 175.327 174.600 -0.052 0.000 1.135 57 S CA -0.960 57.298 58.200 0.096 0.000 1.003 57 S CB 1.789 65.055 63.200 0.110 0.000 1.067 57 S HN 0.840 nan 8.310 nan 0.000 0.546 58 K N 0.718 121.024 120.400 -0.156 0.000 2.242 58 K HA -0.204 4.105 4.320 -0.018 0.000 0.206 58 K C 1.000 177.347 176.600 -0.422 0.000 1.045 58 K CA 1.882 57.979 56.287 -0.316 0.000 0.930 58 K CB -0.401 31.958 32.500 -0.235 0.000 0.726 58 K HN 0.823 nan 8.250 nan 0.000 0.462 59 D N -1.998 118.269 120.400 -0.222 0.000 2.328 59 D HA -0.130 4.499 4.640 -0.018 0.000 0.226 59 D C -0.008 176.292 176.300 0.001 0.000 1.066 59 D CA 0.035 53.947 54.000 -0.147 0.000 0.861 59 D CB -0.415 40.362 40.800 -0.038 0.000 0.912 59 D HN 0.396 nan 8.370 nan 0.000 0.521 60 W N 0.234 121.513 121.300 -0.036 0.000 1.619 60 W HA -0.274 4.375 4.660 -0.018 0.000 0.250 60 W C 0.381 176.705 176.519 -0.324 0.000 1.014 60 W CA 0.397 57.649 57.345 -0.156 0.000 0.427 60 W CB -2.210 27.138 29.460 -0.186 0.000 2.027 60 W HN 0.202 nan 8.180 nan 0.000 1.216 61 S N 0.719 116.407 115.700 -0.020 0.000 2.584 61 S HA 0.644 5.103 4.470 -0.018 0.000 0.273 61 S C -0.194 174.235 174.600 -0.285 0.000 1.311 61 S CA -0.724 57.406 58.200 -0.117 0.000 1.034 61 S CB 0.791 63.988 63.200 -0.005 0.000 0.939 61 S HN 0.075 nan 8.310 nan 0.000 0.513 62 F N 2.163 121.936 119.950 -0.295 0.000 2.382 62 F HA 0.521 5.037 4.527 -0.018 0.000 0.331 62 F C 0.314 175.673 175.800 -0.736 0.000 1.121 62 F CA -0.358 57.301 58.000 -0.568 0.000 1.183 62 F CB 0.634 39.129 39.000 -0.842 0.000 1.207 62 F HN 0.777 nan 8.300 nan 0.000 0.555 63 Y N 0.815 120.996 120.300 -0.198 0.000 2.597 63 Y HA 0.829 5.368 4.550 -0.018 0.000 0.340 63 Y C -1.628 174.372 175.900 0.167 0.000 1.097 63 Y CA -2.007 56.071 58.100 -0.037 0.000 1.037 63 Y CB 1.378 39.787 38.460 -0.085 0.000 1.305 63 Y HN 0.630 nan 8.280 nan 0.000 0.463 64 I N 2.545 123.383 120.570 0.447 0.000 2.908 64 I HA 0.515 4.674 4.170 -0.018 0.000 0.300 64 I C -2.309 174.037 176.117 0.382 0.000 1.385 64 I CA -1.148 60.368 61.300 0.359 0.000 1.004 64 I CB 2.427 40.589 38.000 0.271 0.000 1.309 64 I HN 0.806 nan 8.210 nan 0.000 0.449 65 L N 6.279 127.714 121.223 0.353 0.000 2.349 65 L HA 0.865 5.194 4.340 -0.018 0.000 0.278 65 L C -0.779 176.209 176.870 0.196 0.000 0.996 65 L CA -0.033 55.012 54.840 0.343 0.000 0.825 65 L CB 1.378 43.663 42.059 0.377 0.000 1.243 65 L HN 0.628 nan 8.230 nan 0.000 0.412 66 A N 3.504 126.389 122.820 0.109 0.000 2.340 66 A HA 0.903 5.212 4.320 -0.018 0.000 0.331 66 A C -1.302 176.264 177.584 -0.030 0.000 1.140 66 A CA -0.221 51.791 52.037 -0.041 0.000 0.801 66 A CB 0.735 19.693 19.000 -0.071 0.000 1.234 66 A HN 1.032 nan 8.150 nan 0.000 0.469 67 H N -1.819 117.203 119.070 -0.081 0.000 3.014 67 H HA 0.854 5.399 4.556 -0.018 0.000 0.337 67 H C -0.826 174.442 175.328 -0.099 0.000 1.320 67 H CA -0.165 55.807 56.048 -0.127 0.000 1.128 67 H CB 1.522 31.217 29.762 -0.110 0.000 1.862 67 H HN 0.721 nan 8.280 nan 0.000 0.536 68 T N 0.145 114.716 114.554 0.029 0.000 3.047 68 T HA 0.243 4.582 4.350 -0.018 0.000 0.340 68 T C -1.444 173.301 174.700 0.075 0.000 1.421 68 T CA -0.847 61.266 62.100 0.021 0.000 1.090 68 T CB 1.239 70.079 68.868 -0.048 0.000 1.292 68 T HN 0.756 nan 8.240 nan 0.000 0.480 69 E N 2.591 122.859 120.200 0.114 0.000 2.383 69 E HA 0.559 4.898 4.350 -0.018 0.000 0.264 69 E C -0.528 176.212 176.600 0.232 0.000 1.050 69 E CA -0.301 56.188 56.400 0.148 0.000 0.896 69 E CB 0.606 30.359 29.700 0.088 0.000 0.982 69 E HN 0.486 nan 8.360 nan 0.000 0.424 70 F N -1.969 117.921 119.950 -0.100 0.000 2.741 70 F HA 0.450 4.972 4.527 -0.007 0.000 0.311 70 F C -1.504 174.227 175.800 -0.115 0.000 1.149 70 F CA -1.048 56.881 58.000 -0.117 0.000 0.930 70 F CB 1.267 40.095 39.000 -0.287 0.000 1.312 70 F HN 0.127 nan 8.300 nan 0.000 0.450 71 T N 3.890 118.238 114.554 -0.343 0.000 2.963 71 T HA 0.437 4.776 4.350 -0.018 0.000 0.328 71 T C -2.844 171.724 174.700 -0.219 0.000 1.048 71 T CA -1.049 60.799 62.100 -0.420 0.000 1.033 71 T CB 1.344 70.123 68.868 -0.149 0.000 1.010 71 T HN 0.558 nan 8.240 nan 0.000 0.469 72 P HA 0.274 nan 4.420 nan 0.000 0.269 72 P C -0.581 176.826 177.300 0.178 0.000 1.217 72 P CA -0.008 63.171 63.100 0.131 0.000 0.783 72 P CB 0.682 32.520 31.700 0.229 0.000 0.898 73 T N 0.565 115.292 114.554 0.288 0.000 2.894 73 T HA 0.112 4.452 4.350 -0.018 0.000 0.309 73 T C 0.865 175.676 174.700 0.185 0.000 1.208 73 T CA -0.492 61.722 62.100 0.190 0.000 1.016 73 T CB 1.643 70.611 68.868 0.168 0.000 1.192 73 T HN 0.360 nan 8.240 nan 0.000 0.491 74 E N 0.584 120.856 120.200 0.119 0.000 2.331 74 E HA -0.117 4.222 4.350 -0.018 0.000 0.199 74 E C 1.186 177.842 176.600 0.094 0.000 1.008 74 E CA 1.123 57.579 56.400 0.093 0.000 0.843 74 E CB 0.218 29.955 29.700 0.061 0.000 0.761 74 E HN 0.445 nan 8.360 nan 0.000 0.507 75 T N 0.015 114.632 114.554 0.105 0.000 3.003 75 T HA 0.023 4.362 4.350 -0.018 0.000 0.261 75 T C -0.394 174.366 174.700 0.101 0.000 1.003 75 T CA -0.236 61.915 62.100 0.086 0.000 0.917 75 T CB 0.429 69.333 68.868 0.060 0.000 1.084 75 T HN -0.035 nan 8.240 nan 0.000 0.522 76 D N 1.861 122.360 120.400 0.165 0.000 2.193 76 D HA 0.328 4.957 4.640 -0.018 0.000 0.244 76 D C -0.214 176.224 176.300 0.231 0.000 1.064 76 D CA 0.115 54.205 54.000 0.149 0.000 0.845 76 D CB 1.901 42.824 40.800 0.205 0.000 1.148 76 D HN 0.079 nan 8.370 nan 0.000 0.464 77 T N 1.541 116.139 114.554 0.073 0.000 2.823 77 T HA 0.503 4.843 4.350 -0.018 0.000 0.279 77 T C -1.187 173.536 174.700 0.037 0.000 0.998 77 T CA -0.484 61.744 62.100 0.213 0.000 0.994 77 T CB 0.325 69.309 68.868 0.194 0.000 0.960 77 T HN 0.129 nan 8.240 nan 0.000 0.448 78 Y N 2.012 122.505 120.300 0.321 0.000 2.468 78 Y HA 0.780 5.320 4.550 -0.017 0.000 0.342 78 Y C 0.477 176.446 175.900 0.116 0.000 1.021 78 Y CA -0.720 57.470 58.100 0.150 0.000 1.079 78 Y CB 2.218 40.663 38.460 -0.026 0.000 1.226 78 Y HN 1.001 nan 8.280 nan 0.000 0.460 79 A N 0.571 123.418 122.820 0.045 0.000 2.602 79 A HA 0.724 5.033 4.320 -0.018 0.000 0.290 79 A C -1.845 175.652 177.584 -0.145 0.000 1.114 79 A CA -0.744 51.196 52.037 -0.161 0.000 0.683 79 A CB 1.275 19.895 19.000 -0.635 0.000 1.281 79 A HN 0.820 nan 8.150 nan 0.000 0.416 80 c N 0.708 119.212 118.600 -0.161 0.000 2.364 80 c HA 0.780 5.339 4.570 -0.018 0.000 0.324 80 c C -0.107 173.907 174.090 -0.127 0.000 1.234 80 c CA -0.455 55.802 56.329 -0.119 0.000 1.417 80 c CB 0.178 42.642 42.510 -0.077 0.000 2.101 80 c HN 0.874 nan 8.230 nan 0.000 0.466 81 R N 4.468 124.899 120.500 -0.115 0.000 2.346 81 R HA 0.788 5.117 4.340 -0.018 0.000 0.311 81 R C -1.423 174.825 176.300 -0.086 0.000 0.983 81 R CA -0.300 55.741 56.100 -0.099 0.000 0.880 81 R CB 1.314 31.560 30.300 -0.090 0.000 1.100 81 R HN 0.651 nan 8.270 nan 0.000 0.453 82 V N 4.670 124.538 119.914 -0.078 0.000 2.588 82 V HA 0.379 4.489 4.120 -0.018 0.000 0.304 82 V C -0.761 175.298 176.094 -0.058 0.000 1.042 82 V CA -0.900 61.345 62.300 -0.091 0.000 0.877 82 V CB 2.012 33.762 31.823 -0.121 0.000 0.996 82 V HN 0.741 nan 8.190 nan 0.000 0.425 83 K N 4.253 124.621 120.400 -0.054 0.000 2.394 83 K HA 0.577 4.886 4.320 -0.018 0.000 0.260 83 K C -0.985 175.634 176.600 0.030 0.000 0.967 83 K CA -0.646 55.635 56.287 -0.010 0.000 0.855 83 K CB 1.667 34.161 32.500 -0.010 0.000 1.101 83 K HN 0.794 nan 8.250 nan 0.000 0.433 84 H N 0.975 120.010 119.070 -0.057 0.000 2.851 84 H HA 0.262 4.807 4.556 -0.018 0.000 0.372 84 H C 0.092 175.427 175.328 0.013 0.000 1.158 84 H CA -0.289 55.736 56.048 -0.038 0.000 1.159 84 H CB 2.254 31.956 29.762 -0.100 0.000 1.757 84 H HN 0.684 nan 8.280 nan 0.000 0.546 85 A N 2.590 125.074 122.820 -0.559 0.000 2.186 85 A HA -0.154 4.155 4.320 -0.018 0.000 0.219 85 A C 1.956 179.451 177.584 -0.147 0.000 1.159 85 A CA 1.737 53.587 52.037 -0.311 0.000 0.680 85 A CB -0.555 18.255 19.000 -0.317 0.000 0.787 85 A HN 0.654 nan 8.150 nan 0.000 0.467 86 S N -1.446 114.245 115.700 -0.016 0.000 2.527 86 S HA 0.298 4.758 4.470 -0.018 0.000 0.222 86 S C 0.613 175.289 174.600 0.126 0.000 0.985 86 S CA -0.010 58.295 58.200 0.175 0.000 0.921 86 S CB -0.270 63.171 63.200 0.401 0.000 0.772 86 S HN 0.463 nan 8.310 nan 0.000 0.529 87 M N 0.591 120.250 119.600 0.099 0.000 2.456 87 M HA 0.623 5.093 4.480 -0.018 0.000 0.324 87 M C 1.083 177.403 176.300 0.033 0.000 1.124 87 M CA -0.429 54.911 55.300 0.067 0.000 0.959 87 M CB 2.019 34.662 32.600 0.071 0.000 1.692 87 M HN 0.088 nan 8.290 nan 0.000 0.444 88 A N 1.435 124.272 122.820 0.027 0.000 1.877 88 A HA 0.002 4.311 4.320 -0.018 0.000 0.216 88 A C 0.684 178.275 177.584 0.012 0.000 1.186 88 A CA 1.431 53.477 52.037 0.015 0.000 0.620 88 A CB 0.030 19.040 19.000 0.017 0.000 0.822 88 A HN 0.766 nan 8.150 nan 0.000 0.443 89 E N -0.939 119.271 120.200 0.017 0.000 2.277 89 E HA 0.481 4.820 4.350 -0.018 0.000 0.266 89 E C -2.851 173.758 176.600 0.014 0.000 0.901 89 E CA -2.469 53.939 56.400 0.013 0.000 0.782 89 E CB 0.649 30.358 29.700 0.015 0.000 1.228 89 E HN 0.016 nan 8.360 nan 0.000 0.424 90 P HA 0.086 nan 4.420 nan 0.000 0.268 90 P C -0.554 176.747 177.300 0.001 0.000 1.205 90 P CA -0.084 63.015 63.100 -0.001 0.000 0.771 90 P CB 0.475 32.168 31.700 -0.011 0.000 0.858 91 K N 1.695 122.092 120.400 -0.006 0.000 2.213 91 K HA 0.489 4.798 4.320 -0.018 0.000 0.270 91 K C -0.729 175.855 176.600 -0.027 0.000 1.002 91 K CA -0.347 55.939 56.287 -0.001 0.000 0.868 91 K CB 0.613 33.117 32.500 0.007 0.000 1.093 91 K HN 0.365 nan 8.250 nan 0.000 0.454 92 T N 3.176 117.712 114.554 -0.029 0.000 2.786 92 T HA 0.526 4.865 4.350 -0.018 0.000 0.283 92 T C -1.245 173.394 174.700 -0.101 0.000 0.992 92 T CA -0.673 61.364 62.100 -0.106 0.000 0.954 92 T CB 0.611 69.388 68.868 -0.151 0.000 0.934 92 T HN 0.207 nan 8.240 nan 0.000 0.440 93 V N 6.743 126.585 119.914 -0.119 0.000 2.384 93 V HA 0.436 4.545 4.120 -0.018 0.000 0.287 93 V C -0.692 175.351 176.094 -0.085 0.000 1.020 93 V CA -0.914 61.375 62.300 -0.018 0.000 0.850 93 V CB 0.694 32.544 31.823 0.046 0.000 0.987 93 V HN 0.867 nan 8.190 nan 0.000 0.436 94 Y N 2.343 122.705 120.300 0.103 0.000 2.301 94 Y HA 0.264 4.802 4.550 -0.019 0.000 0.328 94 Y C 0.095 176.126 175.900 0.218 0.000 1.242 94 Y CA -0.095 58.092 58.100 0.145 0.000 1.323 94 Y CB 0.705 39.229 38.460 0.107 0.000 1.266 94 Y HN 0.754 nan 8.280 nan 0.000 0.527 95 W N 4.499 125.917 121.300 0.197 0.000 2.388 95 W HA 0.186 4.832 4.660 -0.023 0.000 0.308 95 W C -0.581 176.040 176.519 0.169 0.000 1.263 95 W CA -1.148 56.283 57.345 0.143 0.000 1.286 95 W CB 0.380 29.899 29.460 0.099 0.000 1.294 95 W HN 0.374 nan 8.180 nan 0.000 0.493 96 D N 6.387 126.699 120.400 -0.148 0.000 2.441 96 D HA 0.058 4.687 4.640 -0.018 0.000 0.221 96 D C 1.373 177.283 176.300 -0.649 0.000 1.156 96 D CA -0.295 53.539 54.000 -0.276 0.000 0.896 96 D CB 0.559 41.307 40.800 -0.087 0.000 1.028 96 D HN 0.674 nan 8.370 nan 0.000 0.509 97 R N 1.769 121.673 120.500 -0.994 0.000 2.346 97 R HA 0.058 4.387 4.340 -0.018 0.000 0.199 97 R C -0.130 175.907 176.300 -0.439 0.000 1.015 97 R CA 0.433 55.848 56.100 -1.142 0.000 1.058 97 R CB 0.333 29.782 30.300 -1.420 0.000 0.921 97 R HN 0.099 nan 8.270 nan 0.000 0.475 98 D N 0.213 120.448 120.400 -0.274 0.000 2.474 98 D HA 0.151 4.781 4.640 -0.018 0.000 0.213 98 D C 0.560 176.813 176.300 -0.079 0.000 1.120 98 D CA -0.071 53.848 54.000 -0.134 0.000 0.836 98 D CB 0.297 41.035 40.800 -0.103 0.000 1.019 98 D HN 0.174 nan 8.370 nan 0.000 0.507 99 M N 0.000 119.551 119.600 -0.081 0.000 2.572 99 M HA 0.000 4.469 4.480 -0.018 0.000 0.227 99 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 99 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411