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 1yn6_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQKTPQIQV YSRHPPENGK PNILNcYVTQ FHPPHIEIQM LKNGKKIPKV DATA SEQUENCE EMSDMSFSKD WSFYILAHTE FTPTETDTYA cRVKHDSMAE PKTVYWDRDM 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 0.000 176.339 176.300 0.065 0.000 1.140 0 M CA 0.000 55.325 55.300 0.042 0.000 0.988 0 M CB 0.000 32.614 32.600 0.023 0.000 1.302 1 I N 3.357 123.978 120.570 0.085 0.000 2.352 1 I HA 0.197 4.371 4.170 0.006 0.000 0.303 1 I C 0.069 176.306 176.117 0.200 0.000 1.194 1 I CA 0.497 61.848 61.300 0.085 0.000 1.518 1 I CB -1.156 36.849 38.000 0.009 0.000 1.489 1 I HN 0.302 nan 8.210 nan 0.000 0.702 2 Q N 4.904 124.808 119.800 0.174 0.000 2.274 2 Q HA 0.557 4.900 4.340 0.006 0.000 0.260 2 Q C -0.436 175.704 176.000 0.234 0.000 0.974 2 Q CA -0.791 55.158 55.803 0.243 0.000 0.876 2 Q CB 2.773 31.614 28.738 0.173 0.000 1.297 2 Q HN 0.350 nan 8.270 nan 0.000 0.446 3 K N 1.532 122.127 120.400 0.325 0.000 2.507 3 K HA 0.334 4.658 4.320 0.006 0.000 0.252 3 K C -1.070 175.682 176.600 0.253 0.000 0.943 3 K CA -0.441 55.996 56.287 0.251 0.000 0.808 3 K CB 2.033 34.674 32.500 0.235 0.000 1.142 3 K HN 0.506 nan 8.250 nan 0.000 0.426 4 T N 5.163 119.823 114.554 0.176 0.000 2.870 4 T HA 0.136 4.490 4.350 0.006 0.000 0.300 4 T C -2.135 172.616 174.700 0.084 0.000 0.989 4 T CA -0.987 61.191 62.100 0.130 0.000 1.139 4 T CB 0.417 69.348 68.868 0.104 0.000 0.920 4 T HN 0.350 nan 8.240 nan 0.000 0.537 5 P HA 0.154 nan 4.420 nan 0.000 0.275 5 P C -0.690 176.640 177.300 0.049 0.000 1.228 5 P CA -0.496 62.638 63.100 0.056 0.000 0.786 5 P CB 0.792 32.423 31.700 -0.115 0.000 0.927 6 Q N 1.636 121.476 119.800 0.066 0.000 2.230 6 Q HA 0.584 4.927 4.340 0.006 0.000 0.253 6 Q C -0.328 175.696 176.000 0.039 0.000 0.919 6 Q CA -0.616 55.213 55.803 0.044 0.000 0.908 6 Q CB 1.386 30.144 28.738 0.034 0.000 1.245 6 Q HN 0.446 nan 8.270 nan 0.000 0.437 7 I N 1.709 122.312 120.570 0.054 0.000 2.533 7 I HA 0.283 4.457 4.170 0.006 0.000 0.290 7 I C -0.639 175.557 176.117 0.131 0.000 1.056 7 I CA -0.568 60.778 61.300 0.077 0.000 1.057 7 I CB 2.023 40.053 38.000 0.050 0.000 1.240 7 I HN 0.387 nan 8.210 nan 0.000 0.423 8 Q N 4.845 124.776 119.800 0.219 0.000 2.340 8 Q HA 0.647 4.990 4.340 0.006 0.000 0.268 8 Q C -1.438 174.819 176.000 0.429 0.000 1.031 8 Q CA -0.808 55.178 55.803 0.304 0.000 0.804 8 Q CB 3.557 32.472 28.738 0.296 0.000 1.286 8 Q HN 0.406 nan 8.270 nan 0.000 0.448 9 V N 4.181 124.338 119.914 0.406 0.000 2.444 9 V HA 0.568 4.691 4.120 0.006 0.000 0.294 9 V C -1.196 175.205 176.094 0.513 0.000 1.022 9 V CA -0.656 61.834 62.300 0.317 0.000 0.850 9 V CB 0.491 32.454 31.823 0.233 0.000 0.992 9 V HN 0.716 nan 8.190 nan 0.000 0.426 10 Y N 1.733 122.115 120.300 0.136 0.000 2.656 10 Y HA 0.779 5.329 4.550 0.001 0.000 0.334 10 Y C -0.256 175.635 175.900 -0.016 0.000 1.179 10 Y CA -1.462 56.762 58.100 0.206 0.000 1.050 10 Y CB 1.012 39.569 38.460 0.163 0.000 1.308 10 Y HN 0.529 nan 8.280 nan 0.000 0.456 11 S N 1.066 116.856 115.700 0.150 0.000 2.578 11 S HA 0.426 4.900 4.470 0.006 0.000 0.283 11 S C 0.823 175.442 174.600 0.032 0.000 1.195 11 S CA -0.523 57.677 58.200 -0.001 0.000 1.050 11 S CB 2.093 65.435 63.200 0.236 0.000 1.012 11 S HN 1.016 nan 8.310 nan 0.000 0.511 12 R N 0.952 121.371 120.500 -0.134 0.000 2.073 12 R HA -0.053 4.290 4.340 0.006 0.000 0.234 12 R C -0.088 176.014 176.300 -0.330 0.000 1.134 12 R CA 1.318 57.242 56.100 -0.292 0.000 0.952 12 R CB -0.294 29.678 30.300 -0.546 0.000 0.850 12 R HN 0.868 nan 8.270 nan 0.000 0.433 13 H N -0.659 118.455 119.070 0.075 0.000 2.567 13 H HA 0.362 4.914 4.556 -0.008 0.000 0.345 13 H C -2.354 173.037 175.328 0.105 0.000 1.169 13 H CA -2.565 53.524 56.048 0.068 0.000 1.227 13 H CB 1.093 30.873 29.762 0.030 0.000 1.607 13 H HN 0.042 nan 8.280 nan 0.000 0.534 14 P HA -0.011 nan 4.420 nan 0.000 0.262 14 P C -2.464 174.946 177.300 0.184 0.000 1.182 14 P CA -0.683 62.523 63.100 0.177 0.000 0.761 14 P CB -0.067 31.707 31.700 0.123 0.000 0.795 15 P HA 0.142 nan 4.420 nan 0.000 0.271 15 P C -0.689 176.699 177.300 0.146 0.000 1.226 15 P CA 0.455 63.709 63.100 0.256 0.000 0.765 15 P CB 0.568 32.548 31.700 0.467 0.000 0.835 16 E N 2.402 122.649 120.200 0.079 0.000 2.316 16 E HA 0.164 4.518 4.350 0.006 0.000 0.254 16 E C -0.697 175.911 176.600 0.014 0.000 0.902 16 E CA -0.634 55.791 56.400 0.042 0.000 0.801 16 E CB 1.039 30.748 29.700 0.016 0.000 1.270 16 E HN 0.449 nan 8.360 nan 0.000 0.414 17 N N 1.045 119.771 118.700 0.044 0.000 2.292 17 N HA -0.041 4.702 4.740 0.006 0.000 0.258 17 N C 1.108 176.618 175.510 0.000 0.000 1.261 17 N CA 1.302 54.374 53.050 0.037 0.000 0.845 17 N CB 0.374 38.896 38.487 0.059 0.000 1.064 17 N HN 0.855 nan 8.380 nan 0.000 0.471 18 G N 1.651 110.439 108.800 -0.020 0.000 2.268 18 G HA2 -0.306 3.657 3.960 0.006 0.000 0.240 18 G HA3 -0.306 3.657 3.960 0.006 0.000 0.240 18 G C -0.142 174.722 174.900 -0.060 0.000 1.010 18 G CA -0.068 45.014 45.100 -0.029 0.000 0.618 18 G HN 0.532 nan 8.290 nan 0.000 0.516 19 K N 1.765 122.115 120.400 -0.084 0.000 2.211 19 K HA 0.480 4.803 4.320 0.006 0.000 0.275 19 K C -2.602 173.898 176.600 -0.167 0.000 1.024 19 K CA -1.946 54.282 56.287 -0.100 0.000 0.887 19 K CB 1.695 34.149 32.500 -0.076 0.000 1.084 19 K HN 0.032 nan 8.250 nan 0.000 0.463 20 P HA -0.067 nan 4.420 nan 0.000 0.265 20 P C -0.591 176.612 177.300 -0.162 0.000 1.187 20 P CA 0.298 63.301 63.100 -0.163 0.000 0.766 20 P CB 0.503 32.151 31.700 -0.087 0.000 0.820 21 N N 1.804 120.381 118.700 -0.205 0.000 3.439 21 N HA 0.506 5.249 4.740 0.006 0.000 0.313 21 N C -1.622 173.956 175.510 0.114 0.000 1.598 21 N CA -0.483 52.541 53.050 -0.044 0.000 0.830 21 N CB 1.191 39.555 38.487 -0.204 0.000 1.849 21 N HN 0.113 nan 8.380 nan 0.000 0.598 22 I N 1.832 122.531 120.570 0.215 0.000 2.499 22 I HA 0.313 4.487 4.170 0.006 0.000 0.288 22 I C -0.909 175.187 176.117 -0.035 0.000 1.048 22 I CA -0.791 60.586 61.300 0.127 0.000 1.062 22 I CB 2.302 40.295 38.000 -0.011 0.000 1.238 22 I HN 0.320 nan 8.210 nan 0.000 0.426 23 L N 7.501 128.509 121.223 -0.358 0.000 2.289 23 L HA 0.511 4.855 4.340 0.006 0.000 0.285 23 L C -0.570 175.980 176.870 -0.533 0.000 1.049 23 L CA 0.118 54.427 54.840 -0.885 0.000 0.804 23 L CB 0.709 41.825 42.059 -1.572 0.000 1.195 23 L HN 0.470 nan 8.230 nan 0.000 0.428 24 N N 3.536 121.856 118.700 -0.633 0.000 2.405 24 N HA 0.394 5.138 4.740 0.006 0.000 0.299 24 N C -1.388 173.848 175.510 -0.456 0.000 1.075 24 N CA -0.306 52.387 53.050 -0.596 0.000 0.884 24 N CB 1.855 39.675 38.487 -1.113 0.000 1.194 24 N HN 0.648 nan 8.380 nan 0.000 0.491 25 c N 3.932 122.434 118.600 -0.163 0.000 2.455 25 c HA 0.359 4.932 4.570 0.006 0.000 0.321 25 c C -1.040 173.162 174.090 0.187 0.000 1.102 25 c CA -0.759 55.575 56.329 0.009 0.000 1.413 25 c CB -1.441 41.055 42.510 -0.024 0.000 1.952 25 c HN 0.648 nan 8.230 nan 0.000 0.428 26 Y N 5.723 126.128 120.300 0.175 0.000 2.404 26 Y HA 0.599 5.157 4.550 0.013 0.000 0.344 26 Y C -0.327 175.694 175.900 0.202 0.000 0.970 26 Y CA -0.364 57.877 58.100 0.236 0.000 1.180 26 Y CB 0.965 39.642 38.460 0.361 0.000 1.138 26 Y HN 0.522 nan 8.280 nan 0.000 0.510 27 V N 6.809 126.725 119.914 0.003 0.000 2.370 27 V HA 0.545 4.668 4.120 0.006 0.000 0.283 27 V C 0.086 176.206 176.094 0.043 0.000 1.023 27 V CA -0.296 62.013 62.300 0.016 0.000 0.857 27 V CB 1.152 32.998 31.823 0.038 0.000 0.985 27 V HN 0.873 nan 8.190 nan 0.000 0.443 28 T N 0.957 115.517 114.554 0.010 0.000 2.831 28 T HA 0.484 4.837 4.350 0.006 0.000 0.287 28 T C -0.193 174.568 174.700 0.102 0.000 1.070 28 T CA -0.616 61.477 62.100 -0.012 0.000 1.010 28 T CB 1.790 70.503 68.868 -0.258 0.000 1.264 28 T HN 0.401 nan 8.240 nan 0.000 0.532 29 Q N -0.338 119.457 119.800 -0.008 0.000 2.461 29 Q HA -0.157 4.187 4.340 0.006 0.000 0.273 29 Q C -0.501 175.557 176.000 0.096 0.000 1.163 29 Q CA 0.827 56.643 55.803 0.023 0.000 0.929 29 Q CB -2.408 26.355 28.738 0.040 0.000 1.334 29 Q HN 0.773 nan 8.270 nan 0.000 0.499 30 F N -1.667 118.331 119.950 0.080 0.000 2.523 30 F HA 0.831 5.361 4.527 0.005 0.000 0.329 30 F C -0.094 175.874 175.800 0.281 0.000 1.061 30 F CA -1.418 56.593 58.000 0.018 0.000 0.967 30 F CB 1.500 40.283 39.000 -0.361 0.000 1.218 30 F HN 0.054 nan 8.300 nan 0.000 0.480 31 H N 0.167 119.519 119.070 0.471 0.000 3.123 31 H HA 0.447 5.006 4.556 0.006 0.000 0.346 31 H C -3.187 172.438 175.328 0.494 0.000 1.138 31 H CA -1.646 54.684 56.048 0.471 0.000 1.273 31 H CB 2.517 32.471 29.762 0.320 0.000 1.926 31 H HN 0.427 nan 8.280 nan 0.000 0.524 32 P HA 0.039 nan 4.420 nan 0.000 0.272 32 P C -2.071 175.123 177.300 -0.177 0.000 1.254 32 P CA -1.021 61.695 63.100 -0.640 0.000 0.795 32 P CB 0.436 31.929 31.700 -0.345 0.000 1.022 33 P HA -0.156 nan 4.420 nan 0.000 0.220 33 P C 0.332 177.605 177.300 -0.045 0.000 1.148 33 P CA 1.325 64.060 63.100 -0.607 0.000 0.803 33 P CB -0.363 30.642 31.700 -1.157 0.000 0.782 34 H N 0.567 119.560 119.070 -0.129 0.000 3.070 34 H HA 0.336 4.896 4.556 0.007 0.000 0.313 34 H C -0.147 175.163 175.328 -0.031 0.000 0.997 34 H CA 0.666 56.662 56.048 -0.087 0.000 1.438 34 H CB -0.476 29.210 29.762 -0.126 0.000 1.455 34 H HN 0.002 nan 8.280 nan 0.000 0.575 35 I N 3.985 124.182 120.570 -0.623 0.000 2.785 35 I HA 0.212 4.385 4.170 0.006 0.000 0.293 35 I C -1.436 174.400 176.117 -0.468 0.000 1.446 35 I CA -0.549 60.463 61.300 -0.481 0.000 1.028 35 I CB 1.743 39.395 38.000 -0.579 0.000 1.349 35 I HN 0.682 nan 8.210 nan 0.000 0.438 36 E N 7.110 127.110 120.200 -0.334 0.000 2.176 36 E HA 0.620 4.974 4.350 0.006 0.000 0.267 36 E C -1.345 175.153 176.600 -0.170 0.000 0.893 36 E CA -0.602 55.664 56.400 -0.224 0.000 0.761 36 E CB 2.738 32.343 29.700 -0.159 0.000 1.133 36 E HN 0.365 nan 8.360 nan 0.000 0.409 37 I N 2.350 122.835 120.570 -0.140 0.000 2.545 37 I HA 0.277 4.450 4.170 0.006 0.000 0.292 37 I C -0.623 175.439 176.117 -0.092 0.000 1.040 37 I CA -0.676 60.555 61.300 -0.115 0.000 1.068 37 I CB 1.892 39.827 38.000 -0.108 0.000 1.251 37 I HN 0.358 nan 8.210 nan 0.000 0.424 38 Q N 6.178 125.928 119.800 -0.084 0.000 2.331 38 Q HA 0.632 4.975 4.340 0.006 0.000 0.272 38 Q C -1.299 174.655 176.000 -0.076 0.000 1.062 38 Q CA -0.702 55.056 55.803 -0.074 0.000 0.806 38 Q CB 3.359 32.059 28.738 -0.064 0.000 1.312 38 Q HN 0.531 nan 8.270 nan 0.000 0.431 39 M N 3.108 122.665 119.600 -0.071 0.000 2.336 39 M HA 0.543 5.027 4.480 0.006 0.000 0.342 39 M C -1.007 175.265 176.300 -0.046 0.000 1.128 39 M CA -0.529 54.728 55.300 -0.070 0.000 1.016 39 M CB 1.122 33.670 32.600 -0.086 0.000 1.665 39 M HN 0.401 nan 8.290 nan 0.000 0.445 40 L N 2.276 123.473 121.223 -0.043 0.000 2.354 40 L HA 0.640 4.984 4.340 0.006 0.000 0.269 40 L C -0.462 176.390 176.870 -0.030 0.000 1.005 40 L CA -0.837 53.981 54.840 -0.037 0.000 0.819 40 L CB 2.085 44.103 42.059 -0.069 0.000 1.311 40 L HN 0.617 nan 8.230 nan 0.000 0.423 41 K N 2.500 122.853 120.400 -0.078 0.000 2.535 41 K HA 0.299 4.623 4.320 0.006 0.000 0.253 41 K C -0.654 175.840 176.600 -0.177 0.000 0.953 41 K CA -0.472 55.657 56.287 -0.262 0.000 0.863 41 K CB 0.675 33.085 32.500 -0.151 0.000 1.111 41 K HN 0.677 nan 8.250 nan 0.000 0.431 42 N N 3.214 121.809 118.700 -0.175 0.000 2.727 42 N HA -0.206 4.538 4.740 0.006 0.000 0.249 42 N C 0.523 176.026 175.510 -0.012 0.000 1.048 42 N CA 1.500 54.513 53.050 -0.060 0.000 0.714 42 N CB -1.341 37.107 38.487 -0.065 0.000 0.959 42 N HN 1.120 nan 8.380 nan 0.000 0.544 43 G N -0.969 107.834 108.800 0.006 0.000 2.189 43 G HA2 -0.384 3.580 3.960 0.006 0.000 0.267 43 G HA3 -0.384 3.580 3.960 0.006 0.000 0.267 43 G C 0.020 174.915 174.900 -0.009 0.000 0.975 43 G CA 1.065 46.172 45.100 0.012 0.000 0.644 43 G HN 0.719 nan 8.290 nan 0.000 0.537 44 K N 0.801 121.188 120.400 -0.021 0.000 2.182 44 K HA 0.503 4.826 4.320 0.006 0.000 0.262 44 K C 0.368 176.956 176.600 -0.019 0.000 0.957 44 K CA -0.910 55.367 56.287 -0.017 0.000 0.842 44 K CB 0.652 33.144 32.500 -0.013 0.000 1.099 44 K HN 0.128 nan 8.250 nan 0.000 0.438 45 K N 3.890 124.279 120.400 -0.018 0.000 2.472 45 K HA 0.050 4.374 4.320 0.006 0.000 0.280 45 K C -0.072 176.523 176.600 -0.008 0.000 1.028 45 K CA 0.258 56.533 56.287 -0.019 0.000 1.045 45 K CB 0.284 32.771 32.500 -0.022 0.000 0.902 45 K HN 0.485 nan 8.250 nan 0.000 0.478 46 I N 6.489 127.056 120.570 -0.004 0.000 2.416 46 I HA 0.094 4.267 4.170 0.006 0.000 0.288 46 I C -1.474 174.643 176.117 -0.000 0.000 1.051 46 I CA -2.057 59.252 61.300 0.015 0.000 1.375 46 I CB 0.526 38.547 38.000 0.036 0.000 1.407 46 I HN 0.441 nan 8.210 nan 0.000 0.516 47 P HA 0.051 nan 4.420 nan 0.000 0.272 47 P C -0.814 176.482 177.300 -0.007 0.000 1.223 47 P CA -0.398 62.701 63.100 -0.003 0.000 0.784 47 P CB 0.499 32.202 31.700 0.004 0.000 0.923 48 K N -1.078 119.311 120.400 -0.017 0.000 3.653 48 K HA -0.096 4.228 4.320 0.006 0.000 0.275 48 K C -0.395 176.179 176.600 -0.044 0.000 0.962 48 K CA 0.079 56.351 56.287 -0.024 0.000 0.773 48 K CB -1.974 30.521 32.500 -0.009 0.000 1.463 48 K HN 0.238 nan 8.250 nan 0.000 0.450 49 V N 1.628 121.502 119.914 -0.067 0.000 2.465 49 V HA 0.099 4.223 4.120 0.006 0.000 0.279 49 V C 0.675 176.668 176.094 -0.168 0.000 1.045 49 V CA -0.246 61.987 62.300 -0.112 0.000 0.938 49 V CB 1.465 33.228 31.823 -0.101 0.000 0.986 49 V HN 0.262 nan 8.190 nan 0.000 0.467 50 E N 5.120 125.133 120.200 -0.312 0.000 2.175 50 E HA 0.462 4.816 4.350 0.006 0.000 0.278 50 E C -0.835 175.486 176.600 -0.466 0.000 0.969 50 E CA -0.656 55.504 56.400 -0.399 0.000 0.796 50 E CB 1.544 30.952 29.700 -0.487 0.000 1.104 50 E HN 0.446 nan 8.360 nan 0.000 0.395 51 M N 2.061 121.529 119.600 -0.219 0.000 2.336 51 M HA 0.224 4.707 4.480 0.006 0.000 0.342 51 M C 0.254 176.541 176.300 -0.021 0.000 1.128 51 M CA -0.590 54.644 55.300 -0.110 0.000 1.016 51 M CB 1.423 33.987 32.600 -0.060 0.000 1.665 51 M HN 0.513 nan 8.290 nan 0.000 0.445 52 S N 1.690 117.428 115.700 0.063 0.000 2.645 52 S HA 0.370 4.844 4.470 0.006 0.000 0.266 52 S C -0.188 174.457 174.600 0.075 0.000 1.258 52 S CA -0.776 57.492 58.200 0.114 0.000 0.990 52 S CB 0.987 64.293 63.200 0.176 0.000 0.967 52 S HN 0.611 nan 8.310 nan 0.000 0.556 53 D N 0.805 121.244 120.400 0.066 0.000 2.339 53 D HA 0.153 4.797 4.640 0.006 0.000 0.245 53 D C 0.054 176.376 176.300 0.036 0.000 1.115 53 D CA 0.023 54.051 54.000 0.045 0.000 0.917 53 D CB 0.729 41.551 40.800 0.036 0.000 1.192 53 D HN 0.587 nan 8.370 nan 0.000 0.428 54 M N 0.750 120.373 119.600 0.037 0.000 2.247 54 M HA 0.181 4.665 4.480 0.006 0.000 0.326 54 M C -0.482 175.782 176.300 -0.060 0.000 1.134 54 M CA 0.372 55.686 55.300 0.023 0.000 1.136 54 M CB 0.636 33.303 32.600 0.111 0.000 1.454 54 M HN 0.279 nan 8.290 nan 0.000 0.467 55 S N 1.520 117.057 115.700 -0.272 0.000 2.688 55 S HA 0.772 5.246 4.470 0.006 0.000 0.275 55 S C -1.486 172.859 174.600 -0.426 0.000 1.175 55 S CA -0.742 57.206 58.200 -0.419 0.000 0.818 55 S CB 1.672 64.438 63.200 -0.723 0.000 1.157 55 S HN 0.673 nan 8.310 nan 0.000 0.482 56 F N 0.112 119.832 119.950 -0.385 0.000 2.599 56 F HA 0.875 5.407 4.527 0.008 0.000 0.311 56 F C -0.162 175.642 175.800 0.007 0.000 1.076 56 F CA -0.916 56.885 58.000 -0.331 0.000 0.937 56 F CB 0.891 39.429 39.000 -0.770 0.000 1.282 56 F HN 0.629 nan 8.300 nan 0.000 0.460 57 S N 1.197 117.087 115.700 0.318 0.000 2.738 57 S HA 0.399 4.872 4.470 0.006 0.000 0.284 57 S C 0.734 175.344 174.600 0.016 0.000 1.146 57 S CA -0.573 57.706 58.200 0.132 0.000 0.997 57 S CB 1.492 64.714 63.200 0.036 0.000 1.081 57 S HN 0.768 nan 8.310 nan 0.000 0.553 58 K N 0.836 121.161 120.400 -0.124 0.000 2.286 58 K HA -0.123 4.201 4.320 0.006 0.000 0.203 58 K C 1.009 177.353 176.600 -0.427 0.000 1.045 58 K CA 1.698 57.826 56.287 -0.266 0.000 0.935 58 K CB -0.396 31.982 32.500 -0.204 0.000 0.737 58 K HN 0.798 nan 8.250 nan 0.000 0.460 59 D N -2.512 117.730 120.400 -0.262 0.000 2.325 59 D HA -0.069 4.575 4.640 0.006 0.000 0.225 59 D C -0.097 176.132 176.300 -0.118 0.000 1.096 59 D CA -0.179 53.678 54.000 -0.238 0.000 0.844 59 D CB -0.438 40.317 40.800 -0.075 0.000 0.925 59 D HN 0.390 nan 8.370 nan 0.000 0.513 60 W N -0.088 121.183 121.300 -0.048 0.000 1.131 60 W HA -0.310 4.355 4.660 0.008 0.000 0.231 60 W C 0.615 176.881 176.519 -0.422 0.000 0.958 60 W CA 0.520 57.684 57.345 -0.301 0.000 0.376 60 W CB -2.156 27.113 29.460 -0.318 0.000 1.959 60 W HN 0.199 nan 8.180 nan 0.000 1.226 61 S N 1.376 117.063 115.700 -0.023 0.000 2.562 61 S HA 0.462 4.936 4.470 0.006 0.000 0.281 61 S C -0.200 174.270 174.600 -0.216 0.000 1.333 61 S CA -0.394 57.766 58.200 -0.067 0.000 1.052 61 S CB 0.571 63.769 63.200 -0.004 0.000 0.884 61 S HN 0.083 nan 8.310 nan 0.000 0.506 62 F N 1.814 121.578 119.950 -0.311 0.000 2.370 62 F HA 0.609 5.139 4.527 0.005 0.000 0.324 62 F C 0.304 175.716 175.800 -0.647 0.000 1.116 62 F CA -0.607 57.104 58.000 -0.482 0.000 1.123 62 F CB 0.786 39.381 39.000 -0.675 0.000 1.238 62 F HN 0.786 nan 8.300 nan 0.000 0.536 63 Y N 0.145 120.353 120.300 -0.153 0.000 2.597 63 Y HA 0.822 5.375 4.550 0.005 0.000 0.340 63 Y C -1.617 174.395 175.900 0.188 0.000 1.097 63 Y CA -1.795 56.290 58.100 -0.026 0.000 1.037 63 Y CB 1.538 39.936 38.460 -0.103 0.000 1.305 63 Y HN 0.654 nan 8.280 nan 0.000 0.463 64 I N 2.263 123.067 120.570 0.390 0.000 2.882 64 I HA 0.539 4.713 4.170 0.006 0.000 0.298 64 I C -2.342 173.991 176.117 0.360 0.000 1.462 64 I CA -1.148 60.338 61.300 0.311 0.000 1.000 64 I CB 2.358 40.507 38.000 0.248 0.000 1.340 64 I HN 0.823 nan 8.210 nan 0.000 0.462 65 L N 6.382 127.806 121.223 0.336 0.000 2.349 65 L HA 0.874 5.217 4.340 0.006 0.000 0.278 65 L C -0.786 176.208 176.870 0.207 0.000 0.996 65 L CA -0.048 54.998 54.840 0.344 0.000 0.825 65 L CB 1.361 43.642 42.059 0.369 0.000 1.243 65 L HN 0.626 nan 8.230 nan 0.000 0.412 66 A N 3.696 126.589 122.820 0.120 0.000 2.312 66 A HA 0.825 5.148 4.320 0.006 0.000 0.326 66 A C -1.232 176.344 177.584 -0.014 0.000 1.172 66 A CA -0.236 51.789 52.037 -0.021 0.000 0.821 66 A CB 0.418 19.386 19.000 -0.053 0.000 1.166 66 A HN 1.006 nan 8.150 nan 0.000 0.493 67 H N -1.451 117.572 119.070 -0.078 0.000 3.046 67 H HA 0.858 5.421 4.556 0.012 0.000 0.361 67 H C -0.755 174.509 175.328 -0.105 0.000 1.235 67 H CA -0.227 55.744 56.048 -0.129 0.000 1.146 67 H CB 1.598 31.286 29.762 -0.123 0.000 1.859 67 H HN 0.626 nan 8.280 nan 0.000 0.548 68 T N 0.305 114.852 114.554 -0.013 0.000 2.840 68 T HA 0.266 4.620 4.350 0.006 0.000 0.317 68 T C -1.262 173.456 174.700 0.029 0.000 1.401 68 T CA -0.837 61.256 62.100 -0.011 0.000 1.028 68 T CB 1.551 70.384 68.868 -0.058 0.000 1.317 68 T HN 0.750 nan 8.240 nan 0.000 0.495 69 E N 1.647 121.889 120.200 0.070 0.000 2.373 69 E HA 0.531 4.884 4.350 0.006 0.000 0.267 69 E C -0.775 175.928 176.600 0.172 0.000 1.032 69 E CA -0.180 56.285 56.400 0.107 0.000 0.889 69 E CB 0.575 30.316 29.700 0.068 0.000 0.984 69 E HN 0.427 nan 8.360 nan 0.000 0.425 70 F N -1.103 118.751 119.950 -0.159 0.000 2.693 70 F HA 0.459 4.988 4.527 0.002 0.000 0.309 70 F C -1.336 174.335 175.800 -0.215 0.000 1.129 70 F CA -1.111 56.757 58.000 -0.220 0.000 0.948 70 F CB 1.276 39.972 39.000 -0.507 0.000 1.315 70 F HN 0.087 nan 8.300 nan 0.000 0.447 71 T N 4.389 118.646 114.554 -0.494 0.000 2.912 71 T HA 0.424 4.778 4.350 0.006 0.000 0.326 71 T C -2.885 171.529 174.700 -0.476 0.000 1.080 71 T CA -1.162 60.625 62.100 -0.521 0.000 1.000 71 T CB 1.209 69.970 68.868 -0.177 0.000 1.008 71 T HN 0.473 nan 8.240 nan 0.000 0.473 72 P HA 0.173 nan 4.420 nan 0.000 0.268 72 P C -0.045 177.311 177.300 0.094 0.000 1.204 72 P CA 0.005 63.000 63.100 -0.176 0.000 0.768 72 P CB 0.730 32.394 31.700 -0.061 0.000 0.842 73 T N -1.568 113.156 114.554 0.284 0.000 2.724 73 T HA 0.282 4.636 4.350 0.006 0.000 0.274 73 T C 1.019 175.842 174.700 0.204 0.000 0.984 73 T CA -0.540 61.676 62.100 0.195 0.000 1.024 73 T CB 1.460 70.429 68.868 0.169 0.000 1.320 73 T HN 0.319 nan 8.240 nan 0.000 0.555 74 E N -0.073 120.206 120.200 0.133 0.000 2.046 74 E HA -0.073 4.280 4.350 0.006 0.000 0.190 74 E C 1.900 178.562 176.600 0.105 0.000 0.982 74 E CA 1.730 58.191 56.400 0.102 0.000 0.800 74 E CB -0.020 29.720 29.700 0.066 0.000 0.756 74 E HN 0.842 nan 8.360 nan 0.000 0.449 75 T N -1.893 112.723 114.554 0.103 0.000 2.990 75 T HA 0.068 4.422 4.350 0.006 0.000 0.249 75 T C 0.414 175.169 174.700 0.091 0.000 1.039 75 T CA -0.398 61.751 62.100 0.082 0.000 1.036 75 T CB 0.147 69.046 68.868 0.053 0.000 0.994 75 T HN -0.147 nan 8.240 nan 0.000 0.489 76 D N 3.600 124.077 120.400 0.128 0.000 2.382 76 D HA 0.305 4.949 4.640 0.006 0.000 0.245 76 D C 0.394 176.743 176.300 0.082 0.000 1.120 76 D CA 0.378 54.411 54.000 0.055 0.000 0.890 76 D CB 1.559 42.382 40.800 0.039 0.000 1.201 76 D HN 0.524 nan 8.370 nan 0.000 0.433 77 T N -0.790 113.725 114.554 -0.065 0.000 2.888 77 T HA 0.611 4.964 4.350 0.006 0.000 0.284 77 T C -0.777 173.829 174.700 -0.157 0.000 1.017 77 T CA -0.709 61.448 62.100 0.094 0.000 1.022 77 T CB 0.833 69.802 68.868 0.168 0.000 1.013 77 T HN 0.212 nan 8.240 nan 0.000 0.465 78 Y N 0.252 120.774 120.300 0.369 0.000 2.462 78 Y HA 0.748 5.304 4.550 0.010 0.000 0.346 78 Y C 0.243 176.236 175.900 0.154 0.000 0.976 78 Y CA -0.853 57.364 58.100 0.195 0.000 1.044 78 Y CB 2.412 40.902 38.460 0.050 0.000 1.230 78 Y HN 1.214 nan 8.280 nan 0.000 0.455 79 A N 0.774 123.634 122.820 0.067 0.000 2.602 79 A HA 0.730 5.053 4.320 0.006 0.000 0.290 79 A C -1.866 175.639 177.584 -0.130 0.000 1.114 79 A CA -0.758 51.192 52.037 -0.144 0.000 0.683 79 A CB 1.296 19.903 19.000 -0.655 0.000 1.281 79 A HN 0.824 nan 8.150 nan 0.000 0.416 80 c N 0.730 119.245 118.600 -0.142 0.000 2.369 80 c HA 0.810 5.384 4.570 0.006 0.000 0.322 80 c C -0.061 173.957 174.090 -0.120 0.000 1.258 80 c CA -0.465 55.802 56.329 -0.104 0.000 1.487 80 c CB 0.334 42.809 42.510 -0.058 0.000 2.165 80 c HN 0.870 nan 8.230 nan 0.000 0.483 81 R N 4.813 125.249 120.500 -0.108 0.000 2.343 81 R HA 0.737 5.081 4.340 0.006 0.000 0.320 81 R C -1.564 174.685 176.300 -0.084 0.000 0.956 81 R CA -0.306 55.736 56.100 -0.096 0.000 0.836 81 R CB 1.222 31.469 30.300 -0.089 0.000 1.151 81 R HN 0.647 nan 8.270 nan 0.000 0.450 82 V N 4.942 124.809 119.914 -0.077 0.000 2.448 82 V HA 0.342 4.466 4.120 0.006 0.000 0.295 82 V C -0.376 175.676 176.094 -0.069 0.000 1.025 82 V CA -0.756 61.489 62.300 -0.093 0.000 0.859 82 V CB 1.659 33.415 31.823 -0.112 0.000 0.988 82 V HN 0.683 nan 8.190 nan 0.000 0.431 83 K N 4.682 125.035 120.400 -0.078 0.000 2.339 83 K HA 0.502 4.826 4.320 0.006 0.000 0.264 83 K C -1.096 175.488 176.600 -0.026 0.000 0.986 83 K CA -0.511 55.749 56.287 -0.045 0.000 0.866 83 K CB 0.818 33.288 32.500 -0.050 0.000 1.103 83 K HN 0.945 nan 8.250 nan 0.000 0.441 84 H N 2.881 121.886 119.070 -0.109 0.000 2.930 84 H HA 0.090 4.650 4.556 0.007 0.000 0.371 84 H C -0.390 174.919 175.328 -0.032 0.000 1.169 84 H CA -0.450 55.532 56.048 -0.110 0.000 1.157 84 H CB 2.306 31.971 29.762 -0.163 0.000 1.789 84 H HN 0.746 nan 8.280 nan 0.000 0.547 85 D N 1.646 121.707 120.400 -0.566 0.000 2.228 85 D HA -0.165 4.479 4.640 0.006 0.000 0.203 85 D C 1.870 178.078 176.300 -0.155 0.000 0.988 85 D CA 1.888 55.697 54.000 -0.318 0.000 0.864 85 D CB 0.202 40.804 40.800 -0.331 0.000 0.928 85 D HN 0.552 nan 8.370 nan 0.000 0.469 86 S N -1.365 114.301 115.700 -0.057 0.000 2.515 86 S HA -0.011 4.463 4.470 0.006 0.000 0.231 86 S C 0.849 175.518 174.600 0.115 0.000 0.987 86 S CA 0.153 58.443 58.200 0.150 0.000 0.936 86 S CB -0.080 63.344 63.200 0.374 0.000 0.766 86 S HN 0.113 nan 8.310 nan 0.000 0.528 87 M N 0.614 120.268 119.600 0.089 0.000 2.383 87 M HA 0.582 5.065 4.480 0.006 0.000 0.325 87 M C 0.909 177.225 176.300 0.027 0.000 1.092 87 M CA -0.421 54.916 55.300 0.060 0.000 0.961 87 M CB 2.040 34.679 32.600 0.066 0.000 1.672 87 M HN 0.105 nan 8.290 nan 0.000 0.438 88 A N 1.717 124.551 122.820 0.023 0.000 2.067 88 A HA -0.021 4.302 4.320 0.006 0.000 0.219 88 A C 0.596 178.186 177.584 0.008 0.000 1.158 88 A CA 1.314 53.358 52.037 0.012 0.000 0.661 88 A CB -0.156 18.852 19.000 0.013 0.000 0.801 88 A HN 0.795 nan 8.150 nan 0.000 0.452 89 E N -0.710 119.498 120.200 0.013 0.000 2.356 89 E HA 0.485 4.839 4.350 0.006 0.000 0.275 89 E C -3.439 173.166 176.600 0.009 0.000 0.904 89 E CA -2.666 53.739 56.400 0.009 0.000 0.757 89 E CB 0.160 29.867 29.700 0.012 0.000 1.232 89 E HN -0.097 nan 8.360 nan 0.000 0.442 90 P HA 0.093 nan 4.420 nan 0.000 0.265 90 P C -0.706 176.590 177.300 -0.006 0.000 1.193 90 P CA 0.195 63.290 63.100 -0.009 0.000 0.765 90 P CB 0.445 32.134 31.700 -0.018 0.000 0.823 91 K N 2.098 122.490 120.400 -0.012 0.000 2.235 91 K HA 0.379 4.703 4.320 0.006 0.000 0.266 91 K C -0.850 175.731 176.600 -0.032 0.000 0.980 91 K CA -0.324 55.959 56.287 -0.007 0.000 0.849 91 K CB 0.656 33.157 32.500 0.003 0.000 1.098 91 K HN 0.315 nan 8.250 nan 0.000 0.445 92 T N 3.322 117.855 114.554 -0.035 0.000 2.758 92 T HA 0.300 4.654 4.350 0.006 0.000 0.285 92 T C -0.877 173.756 174.700 -0.110 0.000 0.981 92 T CA -0.551 61.481 62.100 -0.113 0.000 0.965 92 T CB 1.143 69.921 68.868 -0.150 0.000 0.927 92 T HN 0.265 nan 8.240 nan 0.000 0.448 93 V N 4.694 124.527 119.914 -0.135 0.000 2.417 93 V HA 0.414 4.538 4.120 0.006 0.000 0.291 93 V C -0.844 175.190 176.094 -0.100 0.000 1.024 93 V CA -1.004 61.276 62.300 -0.032 0.000 0.861 93 V CB 0.864 32.710 31.823 0.037 0.000 0.985 93 V HN 0.772 nan 8.190 nan 0.000 0.436 94 Y N 2.223 122.585 120.300 0.103 0.000 2.307 94 Y HA 0.314 4.868 4.550 0.005 0.000 0.324 94 Y C 0.091 176.119 175.900 0.214 0.000 1.238 94 Y CA -0.222 57.967 58.100 0.148 0.000 1.280 94 Y CB 0.782 39.307 38.460 0.109 0.000 1.248 94 Y HN 0.761 nan 8.280 nan 0.000 0.508 95 W N 4.582 126.011 121.300 0.216 0.000 2.304 95 W HA 0.222 4.884 4.660 0.003 0.000 0.313 95 W C -0.810 175.823 176.519 0.189 0.000 1.323 95 W CA -0.723 56.721 57.345 0.165 0.000 1.223 95 W CB 0.447 29.990 29.460 0.137 0.000 1.237 95 W HN 0.394 nan 8.180 nan 0.000 0.535 96 D N 6.118 126.334 120.400 -0.307 0.000 2.462 96 D HA 0.129 4.773 4.640 0.006 0.000 0.245 96 D C 1.368 177.261 176.300 -0.678 0.000 1.122 96 D CA -0.537 53.212 54.000 -0.418 0.000 0.864 96 D CB 1.044 41.767 40.800 -0.128 0.000 1.098 96 D HN 0.689 nan 8.370 nan 0.000 0.541 97 R N 2.195 122.081 120.500 -1.023 0.000 2.303 97 R HA -0.080 4.264 4.340 0.006 0.000 0.225 97 R C -0.226 175.964 176.300 -0.184 0.000 1.114 97 R CA 0.935 56.643 56.100 -0.654 0.000 1.007 97 R CB 0.056 30.001 30.300 -0.593 0.000 0.861 97 R HN 0.129 nan 8.270 nan 0.000 0.471 98 D N -0.015 120.286 120.400 -0.165 0.000 2.328 98 D HA 0.146 4.789 4.640 0.006 0.000 0.221 98 D C 0.333 176.619 176.300 -0.023 0.000 1.072 98 D CA 0.486 54.449 54.000 -0.063 0.000 0.850 98 D CB 0.331 41.094 40.800 -0.062 0.000 0.922 98 D HN 0.212 nan 8.370 nan 0.000 0.516 99 M N 0.000 119.595 119.600 -0.009 0.000 2.572 99 M HA 0.000 4.484 4.480 0.006 0.000 0.227 99 M CA 0.000 55.319 55.300 0.032 0.000 0.988 99 M CB 0.000 32.620 32.600 0.034 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411