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 1voq_1_S DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.275 177.300 -0.041 0.000 1.155 2 P CA 0.000 63.079 63.100 -0.035 0.000 0.800 2 P CB 0.000 31.678 31.700 -0.036 0.000 0.726 3 R N 1.685 122.152 120.500 -0.054 0.000 2.756 3 R HA 0.515 4.855 4.340 -0.000 0.000 0.264 3 R C 0.499 176.766 176.300 -0.055 0.000 1.026 3 R CA 1.129 57.196 56.100 -0.055 0.000 1.121 3 R CB 0.183 30.441 30.300 -0.070 0.000 0.999 3 R HN 0.611 nan 8.270 nan 0.000 0.449 4 S N 0.395 116.072 115.700 -0.038 0.000 2.661 4 S HA 0.459 4.929 4.470 -0.000 0.000 0.268 4 S C -0.525 174.069 174.600 -0.010 0.000 1.162 4 S CA -0.856 57.328 58.200 -0.026 0.000 0.817 4 S CB 1.101 64.288 63.200 -0.020 0.000 1.141 4 S HN 0.742 nan 8.310 nan 0.000 0.477 5 L N -2.335 118.888 121.223 0.000 0.000 4.070 5 L HA 0.525 4.865 4.340 -0.000 0.000 0.398 5 L C 0.316 177.195 176.870 0.015 0.000 1.215 5 L CA -0.328 54.518 54.840 0.011 0.000 1.332 5 L CB -0.692 41.383 42.059 0.028 0.000 1.499 5 L HN 0.917 nan 8.230 nan 0.000 0.613 6 K N 0.716 121.121 120.400 0.010 0.000 6.796 6 K HA -0.257 4.063 4.320 -0.000 0.000 0.469 6 K C -0.199 176.411 176.600 0.017 0.000 0.368 6 K CA 2.459 58.752 56.287 0.011 0.000 1.945 6 K CB -1.224 31.282 32.500 0.010 0.000 0.693 6 K HN 0.760 nan 8.250 nan 0.000 0.773 7 K N -1.160 119.255 120.400 0.024 0.000 2.685 7 K HA 0.445 4.765 4.320 -0.000 0.000 0.290 7 K C -0.084 176.539 176.600 0.040 0.000 1.018 7 K CA -0.529 55.776 56.287 0.029 0.000 0.860 7 K CB 1.666 34.180 32.500 0.023 0.000 1.498 7 K HN 0.472 nan 8.250 nan 0.000 0.390 8 G N 0.511 109.337 108.800 0.042 0.000 2.289 8 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.280 8 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.280 8 G C -0.020 174.926 174.900 0.078 0.000 1.089 8 G CA -0.169 44.962 45.100 0.052 0.000 0.939 8 G HN 0.600 nan 8.290 nan 0.000 0.499 9 V N 0.490 120.450 119.914 0.077 0.000 2.555 9 V HA 0.110 4.230 4.120 -0.000 0.000 0.299 9 V C 1.297 177.467 176.094 0.128 0.000 1.012 9 V CA 0.069 62.434 62.300 0.109 0.000 1.180 9 V CB -0.397 31.489 31.823 0.105 0.000 0.887 9 V HN 0.585 nan 8.190 nan 0.000 0.476 10 F N 6.516 126.480 119.950 0.022 0.000 2.604 10 F HA 0.207 4.734 4.527 -0.000 0.000 0.393 10 F C 0.309 176.119 175.800 0.018 0.000 1.043 10 F CA 0.423 58.430 58.000 0.012 0.000 1.227 10 F CB 0.325 39.330 39.000 0.009 0.000 1.016 10 F HN 0.288 nan 8.300 nan 0.000 0.556 11 V N 6.089 125.575 119.914 -0.713 0.000 2.419 11 V HA 0.111 4.231 4.120 -0.000 0.000 0.287 11 V C -0.808 174.801 176.094 -0.807 0.000 1.017 11 V CA -1.160 60.802 62.300 -0.564 0.000 0.844 11 V CB 1.401 33.073 31.823 -0.252 0.000 1.011 11 V HN 0.557 nan 8.190 nan 0.000 0.429 12 D N 3.940 123.887 120.400 -0.756 0.000 2.536 12 D HA 0.037 4.677 4.640 -0.000 0.000 0.260 12 D C 0.713 176.830 176.300 -0.305 0.000 1.270 12 D CA 0.536 54.188 54.000 -0.579 0.000 0.934 12 D CB 0.669 41.405 40.800 -0.107 0.000 1.129 12 D HN 0.760 nan 8.370 nan 0.000 0.533 13 D N 0.642 120.844 120.400 -0.329 0.000 2.369 13 D HA -0.093 4.547 4.640 -0.000 0.000 0.211 13 D C 1.043 177.366 176.300 0.038 0.000 1.077 13 D CA 0.059 53.992 54.000 -0.111 0.000 0.842 13 D CB -0.579 40.153 40.800 -0.113 0.000 0.947 13 D HN 0.739 nan 8.370 nan 0.000 0.509 14 H N -0.051 119.020 119.070 0.002 0.000 2.556 14 H HA 0.201 4.757 4.556 -0.000 0.000 0.268 14 H C 1.175 176.526 175.328 0.038 0.000 0.996 14 H CA 0.360 56.427 56.048 0.031 0.000 1.157 14 H CB 0.123 29.919 29.762 0.056 0.000 1.355 14 H HN 0.252 nan 8.280 nan 0.000 0.597 15 L N -2.822 118.614 121.223 0.354 0.000 3.017 15 L HA 0.244 4.584 4.340 -0.000 0.000 0.265 15 L C 1.749 178.676 176.870 0.096 0.000 1.128 15 L CA -0.124 54.824 54.840 0.180 0.000 0.984 15 L CB -0.335 41.837 42.059 0.189 0.000 1.464 15 L HN 0.028 nan 8.230 nan 0.000 0.556 16 L N 1.846 123.112 121.223 0.072 0.000 2.081 16 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 16 L C 2.724 179.601 176.870 0.012 0.000 1.080 16 L CA 2.555 57.405 54.840 0.016 0.000 0.754 16 L CB -0.573 41.474 42.059 -0.020 0.000 0.893 16 L HN 0.687 nan 8.230 nan 0.000 0.433 17 E N -1.196 119.018 120.200 0.023 0.000 2.110 17 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 17 E C 2.060 178.666 176.600 0.010 0.000 0.988 17 E CA 1.548 57.957 56.400 0.015 0.000 0.804 17 E CB -0.338 29.376 29.700 0.022 0.000 0.745 17 E HN 0.454 nan 8.360 nan 0.000 0.458 18 K N 0.597 121.008 120.400 0.019 0.000 2.044 18 K HA 0.010 4.330 4.320 -0.000 0.000 0.204 18 K C 2.168 178.764 176.600 -0.007 0.000 1.049 18 K CA 0.854 57.147 56.287 0.011 0.000 0.945 18 K CB -0.151 32.364 32.500 0.025 0.000 0.724 18 K HN 0.003 nan 8.250 nan 0.000 0.440 19 V N 2.138 122.051 119.914 -0.002 0.000 2.594 19 V HA -0.153 3.967 4.120 -0.000 0.000 0.253 19 V C 1.605 177.670 176.094 -0.049 0.000 1.069 19 V CA 1.615 63.903 62.300 -0.021 0.000 1.082 19 V CB -0.219 31.603 31.823 -0.002 0.000 0.680 19 V HN 0.338 nan 8.190 nan 0.000 0.469 20 L N -2.214 118.988 121.223 -0.035 0.000 2.592 20 L HA 0.258 4.598 4.340 -0.000 0.000 0.227 20 L C 1.863 178.703 176.870 -0.050 0.000 1.127 20 L CA 1.141 55.954 54.840 -0.044 0.000 0.884 20 L CB -0.816 41.228 42.059 -0.025 0.000 1.065 20 L HN 0.214 nan 8.230 nan 0.000 0.457 21 E N 1.030 121.203 120.200 -0.045 0.000 2.150 21 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 21 E C 1.956 178.519 176.600 -0.063 0.000 0.985 21 E CA 1.122 57.498 56.400 -0.040 0.000 0.814 21 E CB -0.264 29.419 29.700 -0.028 0.000 0.752 21 E HN 0.599 nan 8.360 nan 0.000 0.466 22 L N 0.809 121.972 121.223 -0.099 0.000 2.549 22 L HA -0.063 4.277 4.340 -0.000 0.000 0.229 22 L C 0.563 177.337 176.870 -0.160 0.000 1.158 22 L CA 0.497 55.247 54.840 -0.150 0.000 0.842 22 L CB -0.217 41.693 42.059 -0.249 0.000 0.952 22 L HN 0.067 nan 8.230 nan 0.000 0.452 23 N N -0.520 118.112 118.700 -0.113 0.000 2.700 23 N HA 0.329 5.069 4.740 -0.000 0.000 0.242 23 N C 0.103 175.587 175.510 -0.043 0.000 1.541 23 N CA 0.431 53.435 53.050 -0.076 0.000 0.764 23 N CB 1.736 40.177 38.487 -0.076 0.000 1.319 23 N HN 0.068 nan 8.380 nan 0.000 0.518 24 A N -0.227 122.572 122.820 -0.035 0.000 2.334 24 A HA 0.253 4.573 4.320 -0.000 0.000 0.184 24 A C 1.261 178.835 177.584 -0.017 0.000 1.594 24 A CA 0.355 52.378 52.037 -0.022 0.000 1.162 24 A CB 0.604 19.592 19.000 -0.021 0.000 1.426 24 A HN 0.131 nan 8.150 nan 0.000 0.494 25 K N -1.782 118.607 120.400 -0.019 0.000 2.398 25 K HA 0.267 4.587 4.320 -0.000 0.000 0.176 25 K C 0.282 176.873 176.600 -0.014 0.000 1.870 25 K CA 1.117 57.395 56.287 -0.013 0.000 1.038 25 K CB 0.504 32.997 32.500 -0.011 0.000 1.717 25 K HN 0.771 nan 8.250 nan 0.000 0.546 26 G N -0.472 108.315 108.800 -0.021 0.000 2.606 26 G HA2 0.566 4.526 3.960 -0.000 0.000 0.300 26 G HA3 0.566 4.526 3.960 -0.000 0.000 0.300 26 G C -1.714 173.166 174.900 -0.034 0.000 1.360 26 G CA -0.624 44.463 45.100 -0.021 0.000 0.783 26 G HN -0.074 nan 8.290 nan 0.000 0.484 27 E N -0.055 120.128 120.200 -0.030 0.000 2.336 27 E HA 0.686 5.036 4.350 -0.000 0.000 0.267 27 E C -0.860 175.720 176.600 -0.033 0.000 0.906 27 E CA -0.837 55.538 56.400 -0.042 0.000 0.781 27 E CB 2.992 32.681 29.700 -0.017 0.000 1.261 27 E HN 0.603 nan 8.360 nan 0.000 0.436 28 K N 1.147 121.522 120.400 -0.041 0.000 2.639 28 K HA 0.392 4.712 4.320 -0.000 0.000 0.279 28 K C -1.343 175.246 176.600 -0.017 0.000 0.976 28 K CA -0.574 55.699 56.287 -0.025 0.000 0.861 28 K CB 1.742 34.225 32.500 -0.028 0.000 1.436 28 K HN 0.357 nan 8.250 nan 0.000 0.400 29 R N 1.160 121.659 120.500 -0.002 0.000 2.782 29 R HA 0.626 4.966 4.340 -0.000 0.000 0.258 29 R C -0.534 175.764 176.300 -0.002 0.000 1.055 29 R CA -0.696 55.412 56.100 0.013 0.000 1.065 29 R CB 0.429 30.737 30.300 0.013 0.000 1.172 29 R HN 0.649 nan 8.270 nan 0.000 0.510 30 L N 1.770 122.996 121.223 0.004 0.000 3.086 30 L HA -0.204 4.136 4.340 -0.000 0.000 0.560 30 L C -1.008 175.847 176.870 -0.024 0.000 1.001 30 L CA 0.395 55.226 54.840 -0.016 0.000 1.293 30 L CB -0.841 41.197 42.059 -0.035 0.000 1.368 30 L HN 0.455 nan 8.230 nan 0.000 0.663 31 I N 3.279 123.835 120.570 -0.025 0.000 2.785 31 I HA 0.505 4.675 4.170 -0.000 0.000 0.302 31 I C 0.195 176.273 176.117 -0.064 0.000 1.069 31 I CA -0.680 60.600 61.300 -0.032 0.000 1.045 31 I CB 1.947 39.936 38.000 -0.018 0.000 1.236 31 I HN 0.443 nan 8.210 nan 0.000 0.429 32 K N 2.494 122.833 120.400 -0.103 0.000 2.087 32 K HA 0.754 5.074 4.320 -0.000 0.000 0.255 32 K C -0.873 175.529 176.600 -0.330 0.000 0.988 32 K CA -0.243 55.894 56.287 -0.250 0.000 0.915 32 K CB 1.515 33.804 32.500 -0.352 0.000 1.043 32 K HN 0.670 nan 8.250 nan 0.000 0.457 33 T N -0.004 114.190 114.554 -0.599 0.000 2.840 33 T HA 0.455 4.805 4.350 -0.000 0.000 0.317 33 T C -1.382 172.921 174.700 -0.661 0.000 1.401 33 T CA -0.794 61.063 62.100 -0.406 0.000 1.028 33 T CB 1.063 69.852 68.868 -0.131 0.000 1.317 33 T HN 0.616 nan 8.240 nan 0.000 0.495 34 W N 1.840 123.121 121.300 -0.031 0.000 2.409 34 W HA 0.628 5.288 4.660 -0.000 0.000 0.285 34 W C 0.015 176.574 176.519 0.066 0.000 1.030 34 W CA -0.543 56.794 57.345 -0.013 0.000 1.330 34 W CB 1.022 30.425 29.460 -0.094 0.000 1.236 34 W HN 0.777 nan 8.180 nan 0.000 0.341 35 S N 1.272 117.120 115.700 0.246 0.000 2.671 35 S HA 0.565 5.035 4.470 -0.000 0.000 0.270 35 S C -0.420 174.290 174.600 0.185 0.000 1.166 35 S CA -0.485 57.862 58.200 0.246 0.000 0.868 35 S CB 0.925 64.305 63.200 0.299 0.000 1.190 35 S HN 0.465 nan 8.310 nan 0.000 0.494 36 R N 0.620 121.236 120.500 0.194 0.000 2.483 36 R HA 0.203 4.543 4.340 -0.000 0.000 0.170 36 R C 0.108 176.522 176.300 0.190 0.000 0.555 36 R CA -0.262 55.939 56.100 0.168 0.000 0.781 36 R CB -0.837 29.544 30.300 0.135 0.000 1.238 36 R HN 0.524 nan 8.270 nan 0.000 0.549 37 R N 1.006 121.655 120.500 0.248 0.000 2.194 37 R HA 0.188 4.528 4.340 -0.000 0.000 0.194 37 R C 0.437 176.964 176.300 0.378 0.000 0.985 37 R CA 0.738 57.036 56.100 0.331 0.000 1.104 37 R CB 0.189 30.756 30.300 0.444 0.000 1.092 37 R HN 0.232 nan 8.270 nan 0.000 0.555 38 S N 1.224 117.067 115.700 0.239 0.000 2.540 38 S HA -0.003 4.467 4.470 -0.000 0.000 0.272 38 S C 0.179 174.820 174.600 0.070 0.000 1.357 38 S CA -0.032 58.175 58.200 0.011 0.000 1.011 38 S CB 0.603 63.773 63.200 -0.049 0.000 0.852 38 S HN 0.083 nan 8.310 nan 0.000 0.535 39 T N 1.019 115.575 114.554 0.003 0.000 2.908 39 T HA 0.608 4.958 4.350 -0.000 0.000 0.290 39 T C -0.073 174.621 174.700 -0.011 0.000 1.034 39 T CA -0.646 61.483 62.100 0.049 0.000 1.010 39 T CB 0.813 69.732 68.868 0.085 0.000 1.068 39 T HN 0.565 nan 8.240 nan 0.000 0.481 40 I N 1.971 122.525 120.570 -0.028 0.000 2.498 40 I HA 0.622 4.792 4.170 -0.000 0.000 0.301 40 I C -0.153 175.927 176.117 -0.060 0.000 0.984 40 I CA -1.207 60.057 61.300 -0.060 0.000 1.204 40 I CB 1.663 39.602 38.000 -0.102 0.000 1.362 40 I HN 0.360 nan 8.210 nan 0.000 0.471 41 V N 2.161 122.045 119.914 -0.050 0.000 2.769 41 V HA 0.438 4.558 4.120 -0.000 0.000 0.312 41 V C -2.280 173.788 176.094 -0.044 0.000 1.061 41 V CA -1.874 60.402 62.300 -0.040 0.000 0.931 41 V CB 1.320 33.128 31.823 -0.024 0.000 1.010 41 V HN 0.492 nan 8.190 nan 0.000 0.433 42 P HA -0.265 nan 4.420 nan 0.000 0.218 42 P C 1.589 178.873 177.300 -0.026 0.000 1.152 42 P CA 2.238 65.311 63.100 -0.045 0.000 0.857 42 P CB 0.149 31.828 31.700 -0.035 0.000 0.787 43 E N -0.757 119.436 120.200 -0.011 0.000 2.130 43 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 43 E C 0.601 177.225 176.600 0.040 0.000 0.998 43 E CA 1.173 57.577 56.400 0.008 0.000 0.806 43 E CB -0.593 29.108 29.700 0.002 0.000 0.738 43 E HN 0.208 nan 8.360 nan 0.000 0.459 44 M N 1.794 121.419 119.600 0.041 0.000 1.998 44 M HA 0.367 4.847 4.480 -0.000 0.000 0.289 44 M C -1.671 174.673 176.300 0.073 0.000 0.886 44 M CA -0.536 54.841 55.300 0.127 0.000 0.853 44 M CB 2.148 34.799 32.600 0.086 0.000 1.462 44 M HN -0.105 nan 8.290 nan 0.000 0.375 45 V N 0.325 120.201 119.914 -0.063 0.000 2.876 45 V HA 0.821 4.941 4.120 -0.000 0.000 0.312 45 V C 0.551 176.229 176.094 -0.694 0.000 1.085 45 V CA -0.609 61.513 62.300 -0.295 0.000 0.945 45 V CB 2.098 33.785 31.823 -0.227 0.000 1.017 45 V HN 0.913 nan 8.190 nan 0.000 0.428 46 G N 2.534 110.900 108.800 -0.723 0.000 2.401 46 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.283 46 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.283 46 G C -0.377 174.105 174.900 -0.696 0.000 1.117 46 G CA -0.048 44.579 45.100 -0.788 0.000 1.051 46 G HN 0.859 nan 8.290 nan 0.000 0.510 47 H N -0.775 118.263 119.070 -0.053 0.000 2.930 47 H HA 0.465 5.021 4.556 -0.000 0.000 0.371 47 H C 0.074 175.589 175.328 0.312 0.000 1.169 47 H CA -0.231 55.916 56.048 0.164 0.000 1.157 47 H CB 1.406 31.194 29.762 0.042 0.000 1.789 47 H HN 0.171 nan 8.280 nan 0.000 0.547 48 T N 4.108 118.875 114.554 0.354 0.000 2.769 48 T HA 0.354 4.704 4.350 -0.000 0.000 0.293 48 T C 0.981 175.763 174.700 0.136 0.000 0.931 48 T CA 0.083 62.303 62.100 0.200 0.000 1.139 48 T CB -0.622 68.285 68.868 0.064 0.000 0.881 48 T HN 0.278 nan 8.240 nan 0.000 0.532 49 I N 1.011 121.656 120.570 0.125 0.000 3.206 49 I HA 0.862 5.032 4.170 -0.000 0.000 0.313 49 I C -0.374 175.775 176.117 0.052 0.000 1.103 49 I CA -1.674 59.668 61.300 0.070 0.000 0.985 49 I CB 2.173 40.212 38.000 0.066 0.000 1.240 49 I HN 0.604 nan 8.210 nan 0.000 0.464 50 A N 1.859 124.709 122.820 0.050 0.000 2.500 50 A HA 0.714 5.034 4.320 -0.000 0.000 0.291 50 A C -1.289 176.403 177.584 0.180 0.000 1.048 50 A CA -0.434 51.675 52.037 0.119 0.000 0.791 50 A CB 0.947 19.963 19.000 0.027 0.000 1.309 50 A HN 0.375 nan 8.150 nan 0.000 0.397 51 V N 1.453 121.422 119.914 0.092 0.000 3.158 51 V HA 0.642 4.762 4.120 -0.000 0.000 0.315 51 V C -0.223 175.622 176.094 -0.416 0.000 1.148 51 V CA -0.746 61.457 62.300 -0.162 0.000 1.042 51 V CB 1.646 33.447 31.823 -0.037 0.000 1.101 51 V HN 0.869 nan 8.190 nan 0.000 0.448 52 Y N 0.120 120.073 120.300 -0.578 0.000 2.612 52 Y HA 0.429 4.979 4.550 -0.000 0.000 0.334 52 Y C 1.122 176.957 175.900 -0.109 0.000 1.227 52 Y CA -0.585 57.254 58.100 -0.435 0.000 1.356 52 Y CB 1.483 39.800 38.460 -0.237 0.000 1.534 52 Y HN 0.696 nan 8.280 nan 0.000 0.576 53 N N -1.923 116.647 118.700 -0.216 0.000 2.559 53 N HA 0.250 4.990 4.740 -0.000 0.000 0.247 53 N C 0.409 175.916 175.510 -0.005 0.000 1.063 53 N CA 0.558 53.544 53.050 -0.107 0.000 0.876 53 N CB 1.893 40.268 38.487 -0.186 0.000 1.608 53 N HN 0.750 nan 8.380 nan 0.000 0.467 54 G N 0.528 109.297 108.800 -0.051 0.000 4.081 54 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.192 54 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.192 54 G C 0.564 175.562 174.900 0.163 0.000 0.917 54 G CA -0.079 45.096 45.100 0.124 0.000 0.915 54 G HN 0.038 nan 8.290 nan 0.000 0.330 55 K N -0.274 120.035 120.400 -0.151 0.000 2.538 55 K HA 0.293 4.613 4.320 -0.000 0.000 0.215 55 K C -0.284 176.031 176.600 -0.474 0.000 1.345 55 K CA 0.030 56.264 56.287 -0.089 0.000 0.985 55 K CB 0.495 32.998 32.500 0.004 0.000 1.116 55 K HN 0.227 nan 8.250 nan 0.000 0.582 56 Q N 0.179 119.509 119.800 -0.783 0.000 2.348 56 Q HA 0.263 4.603 4.340 -0.000 0.000 0.271 56 Q C -1.012 174.508 176.000 -0.799 0.000 1.067 56 Q CA -0.515 54.936 55.803 -0.587 0.000 0.839 56 Q CB 1.569 30.163 28.738 -0.241 0.000 1.354 56 Q HN 0.161 nan 8.270 nan 0.000 0.447 57 H N 0.536 119.433 119.070 -0.287 0.000 2.499 57 H HA 0.649 5.205 4.556 -0.000 0.000 0.340 57 H C -0.788 174.519 175.328 -0.035 0.000 1.148 57 H CA -0.524 55.509 56.048 -0.024 0.000 1.215 57 H CB 1.627 31.478 29.762 0.148 0.000 1.529 57 H HN 0.429 nan 8.280 nan 0.000 0.510 58 V N 1.558 121.609 119.914 0.227 0.000 2.876 58 V HA 0.528 4.648 4.120 -0.000 0.000 0.312 58 V C -2.791 173.391 176.094 0.148 0.000 1.085 58 V CA -2.298 60.083 62.300 0.134 0.000 0.945 58 V CB 2.140 34.003 31.823 0.067 0.000 1.017 58 V HN 0.617 nan 8.190 nan 0.000 0.428 59 P HA 0.380 nan 4.420 nan 0.000 0.276 59 P C -0.845 176.495 177.300 0.066 0.000 1.235 59 P CA 0.017 63.153 63.100 0.060 0.000 0.772 59 P CB 1.570 33.291 31.700 0.035 0.000 0.871 60 V N 4.928 124.885 119.914 0.072 0.000 2.789 60 V HA 0.461 4.581 4.120 -0.000 0.000 0.311 60 V C -1.029 175.152 176.094 0.146 0.000 1.073 60 V CA -0.500 61.842 62.300 0.071 0.000 0.921 60 V CB 1.977 33.829 31.823 0.049 0.000 1.009 60 V HN 0.591 nan 8.190 nan 0.000 0.426 61 Y N 5.268 125.532 120.300 -0.060 0.000 2.241 61 Y HA 0.455 5.005 4.550 -0.000 0.000 0.320 61 Y C -1.069 174.767 175.900 -0.106 0.000 1.206 61 Y CA -0.945 57.117 58.100 -0.063 0.000 1.370 61 Y CB 0.764 39.192 38.460 -0.053 0.000 1.257 61 Y HN 0.692 nan 8.280 nan 0.000 0.403 62 I N 5.704 126.018 120.570 -0.428 0.000 2.668 62 I HA 0.379 4.549 4.170 -0.000 0.000 0.285 62 I C -0.315 175.409 176.117 -0.655 0.000 1.168 62 I CA 1.278 62.305 61.300 -0.455 0.000 1.424 62 I CB 0.202 38.012 38.000 -0.317 0.000 1.377 62 I HN 0.663 nan 8.210 nan 0.000 0.560 63 T N 4.923 119.199 114.554 -0.463 0.000 2.864 63 T HA 0.249 4.599 4.350 -0.000 0.000 0.289 63 T C 0.684 175.247 174.700 -0.228 0.000 1.082 63 T CA -0.409 61.468 62.100 -0.373 0.000 1.009 63 T CB 1.471 70.195 68.868 -0.241 0.000 1.234 63 T HN 0.631 nan 8.240 nan 0.000 0.526 64 E N 1.285 121.389 120.200 -0.161 0.000 2.118 64 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 64 E C 1.695 178.245 176.600 -0.083 0.000 0.992 64 E CA 1.616 57.950 56.400 -0.110 0.000 0.804 64 E CB -0.047 29.608 29.700 -0.075 0.000 0.741 64 E HN 0.588 nan 8.360 nan 0.000 0.458 65 N N 0.700 119.359 118.700 -0.068 0.000 2.571 65 N HA -0.131 4.609 4.740 -0.000 0.000 0.189 65 N C 0.311 175.801 175.510 -0.033 0.000 1.154 65 N CA 0.658 53.688 53.050 -0.033 0.000 0.907 65 N CB -0.173 38.307 38.487 -0.011 0.000 0.977 65 N HN 0.351 nan 8.380 nan 0.000 0.449 66 M N -1.204 118.337 119.600 -0.099 0.000 1.986 66 M HA 0.377 4.857 4.480 -0.000 0.000 0.247 66 M C -0.994 175.188 176.300 -0.198 0.000 0.851 66 M CA -0.843 54.371 55.300 -0.143 0.000 0.785 66 M CB 1.503 33.927 32.600 -0.293 0.000 1.554 66 M HN -0.383 nan 8.290 nan 0.000 0.361 67 V N 2.107 121.953 119.914 -0.114 0.000 2.628 67 V HA -0.022 4.098 4.120 -0.000 0.000 0.282 67 V C 1.428 177.237 176.094 -0.476 0.000 0.968 67 V CA 0.822 62.961 62.300 -0.268 0.000 1.171 67 V CB -0.963 30.741 31.823 -0.197 0.000 0.899 67 V HN 0.975 nan 8.190 nan 0.000 0.462 68 G N 5.033 113.593 108.800 -0.400 0.000 2.577 68 G HA2 0.013 3.973 3.960 -0.000 0.000 0.290 68 G HA3 0.013 3.973 3.960 -0.000 0.000 0.290 68 G C 0.403 175.142 174.900 -0.268 0.000 0.703 68 G CA -0.137 44.778 45.100 -0.310 0.000 2.032 68 G HN 0.805 nan 8.290 nan 0.000 0.508 69 H N 1.258 120.385 119.070 0.095 0.000 3.447 69 H HA 0.277 4.833 4.556 -0.000 0.000 0.179 69 H C 1.430 176.849 175.328 0.152 0.000 1.588 69 H CA -0.675 55.455 56.048 0.136 0.000 1.691 69 H CB 0.418 30.290 29.762 0.183 0.000 1.109 69 H HN 0.273 nan 8.280 nan 0.000 0.929 70 K N 0.658 121.260 120.400 0.337 0.000 2.589 70 K HA -0.081 4.239 4.320 -0.000 0.000 0.195 70 K C 0.702 177.453 176.600 0.252 0.000 1.040 70 K CA 0.692 57.128 56.287 0.249 0.000 0.950 70 K CB -0.119 32.497 32.500 0.192 0.000 0.781 70 K HN 0.352 nan 8.250 nan 0.000 0.486 71 L N -2.520 118.900 121.223 0.328 0.000 3.363 71 L HA -0.373 3.967 4.340 -0.000 0.000 0.346 71 L C 1.984 179.081 176.870 0.378 0.000 3.762 71 L CA 1.598 56.638 54.840 0.333 0.000 1.796 71 L CB -2.370 39.791 42.059 0.170 0.000 3.000 71 L HN 0.428 nan 8.230 nan 0.000 0.779 72 G N 0.882 109.823 108.800 0.234 0.000 2.532 72 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.222 72 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.222 72 G C 0.916 175.888 174.900 0.120 0.000 1.102 72 G CA 1.143 46.342 45.100 0.164 0.000 0.742 72 G HN 0.755 nan 8.290 nan 0.000 0.577 73 E N -0.184 120.070 120.200 0.089 0.000 2.330 73 E HA 0.185 4.535 4.350 -0.000 0.000 0.210 73 E C 0.016 176.312 176.600 -0.507 0.000 1.256 73 E CA -0.096 56.200 56.400 -0.172 0.000 1.346 73 E CB -0.476 29.072 29.700 -0.254 0.000 1.308 73 E HN 0.503 nan 8.360 nan 0.000 0.441 74 F N -0.272 119.704 119.950 0.042 0.000 2.995 74 F HA 0.361 4.888 4.527 -0.000 0.000 0.382 74 F C 0.525 176.344 175.800 0.031 0.000 1.019 74 F CA 0.074 58.096 58.000 0.038 0.000 1.078 74 F CB 1.218 40.242 39.000 0.040 0.000 1.192 74 F HN 0.178 nan 8.300 nan 0.000 0.553 75 A N 1.024 123.944 122.820 0.167 0.000 3.068 75 A HA 0.387 4.707 4.320 -0.000 0.000 0.269 75 A C -2.194 175.429 177.584 0.065 0.000 1.259 75 A CA -0.677 51.422 52.037 0.103 0.000 0.938 75 A CB -0.317 18.746 19.000 0.107 0.000 1.433 75 A HN -0.047 nan 8.150 nan 0.000 0.664 76 P HA -0.052 nan 4.420 nan 0.000 0.203 76 P C 0.786 178.098 177.300 0.019 0.000 0.968 76 P CA 2.514 65.630 63.100 0.028 0.000 0.904 76 P CB 0.388 32.095 31.700 0.012 0.000 0.646 77 T N -4.144 110.417 114.554 0.012 0.000 3.607 77 T HA 0.093 4.443 4.350 -0.000 0.000 0.295 77 T C 0.563 175.268 174.700 0.008 0.000 0.884 77 T CA -0.517 61.584 62.100 0.002 0.000 1.041 77 T CB -0.090 68.779 68.868 0.002 0.000 1.172 77 T HN 0.031 nan 8.240 nan 0.000 0.536 78 R N 2.142 122.651 120.500 0.015 0.000 2.705 78 R HA 0.316 4.656 4.340 -0.000 0.000 0.264 78 R C -0.653 175.673 176.300 0.042 0.000 0.988 78 R CA 0.852 56.967 56.100 0.025 0.000 1.103 78 R CB 0.008 30.320 30.300 0.021 0.000 0.950 78 R HN 0.235 nan 8.270 nan 0.000 0.427 79 T N 1.754 116.349 114.554 0.068 0.000 3.193 79 T HA 0.337 4.687 4.350 -0.000 0.000 0.332 79 T C -1.775 173.027 174.700 0.171 0.000 1.208 79 T CA -0.742 61.409 62.100 0.086 0.000 1.080 79 T CB 0.956 69.854 68.868 0.050 0.000 1.180 79 T HN 0.556 nan 8.240 nan 0.000 0.469 80 Y N 2.880 123.180 120.300 -0.000 0.000 2.348 80 Y HA 0.548 5.098 4.550 -0.000 0.000 0.321 80 Y C -0.049 175.852 175.900 0.001 0.000 1.163 80 Y CA -0.761 57.340 58.100 0.000 0.000 1.070 80 Y CB 0.950 39.410 38.460 -0.000 0.000 1.250 80 Y HN 0.896 nan 8.280 nan 0.000 0.425 81 R N 0.000 120.144 120.500 -0.593 0.000 2.786 81 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 81 R CA 0.000 55.802 56.100 -0.496 0.000 0.921 81 R CB 0.000 29.849 30.300 -0.752 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535