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 2uxd_1_S DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR G 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 0.000 177.310 177.300 0.016 0.000 1.155 2 P CA 0.000 63.107 63.100 0.012 0.000 0.800 2 P CB 0.000 31.705 31.700 0.009 0.000 0.726 3 R N 0.154 120.666 120.500 0.021 0.000 2.517 3 R HA 0.840 5.180 4.340 0.000 0.000 0.250 3 R C 0.042 176.354 176.300 0.020 0.000 1.213 3 R CA -0.657 55.459 56.100 0.026 0.000 1.146 3 R CB 0.613 30.932 30.300 0.032 0.000 1.279 3 R HN 0.583 nan 8.270 nan 0.000 0.597 4 S N -0.483 115.230 115.700 0.023 0.000 2.537 4 S HA 0.688 5.158 4.470 0.000 0.000 0.271 4 S C -1.116 173.497 174.600 0.021 0.000 1.148 4 S CA -0.631 57.580 58.200 0.017 0.000 0.868 4 S CB 0.920 64.126 63.200 0.011 0.000 1.115 4 S HN 0.579 nan 8.310 nan 0.000 0.461 5 L N 1.815 123.048 121.223 0.017 0.000 2.340 5 L HA 0.319 4.659 4.340 0.000 0.000 0.321 5 L C -0.482 176.398 176.870 0.017 0.000 0.621 5 L CA -0.735 54.117 54.840 0.020 0.000 1.179 5 L CB 0.147 42.227 42.059 0.035 0.000 1.722 5 L HN 0.779 nan 8.230 nan 0.000 0.334 6 K N -0.302 120.111 120.400 0.022 0.000 2.889 6 K HA 0.251 4.571 4.320 0.000 0.000 0.271 6 K C -1.337 175.276 176.600 0.021 0.000 2.413 6 K CA -0.369 55.929 56.287 0.018 0.000 1.326 6 K CB 0.853 33.362 32.500 0.015 0.000 2.681 6 K HN 0.443 nan 8.250 nan 0.000 0.360 7 K N 0.407 120.823 120.400 0.026 0.000 2.687 7 K HA 0.534 4.854 4.320 0.000 0.000 0.249 7 K C -0.725 175.897 176.600 0.037 0.000 0.994 7 K CA -0.420 55.883 56.287 0.026 0.000 0.913 7 K CB 1.715 34.226 32.500 0.019 0.000 1.202 7 K HN 0.489 nan 8.250 nan 0.000 0.460 8 G N 1.685 110.509 108.800 0.041 0.000 2.602 8 G HA2 -0.117 3.843 3.960 0.000 0.000 0.291 8 G HA3 -0.117 3.843 3.960 0.000 0.000 0.291 8 G C -0.394 174.554 174.900 0.079 0.000 0.988 8 G CA -0.843 44.288 45.100 0.052 0.000 1.295 8 G HN 0.400 nan 8.290 nan 0.000 0.630 9 V N 2.551 122.501 119.914 0.061 0.000 2.596 9 V HA 0.039 4.159 4.120 0.000 0.000 0.260 9 V C 1.284 177.437 176.094 0.099 0.000 0.968 9 V CA 0.525 62.871 62.300 0.077 0.000 1.172 9 V CB -0.984 30.863 31.823 0.040 0.000 1.014 9 V HN 0.668 nan 8.190 nan 0.000 0.468 10 F N 6.154 126.111 119.950 0.012 0.000 2.602 10 F HA 0.356 4.883 4.527 0.000 0.000 0.367 10 F C 0.219 176.030 175.800 0.019 0.000 1.126 10 F CA 0.524 58.531 58.000 0.013 0.000 1.321 10 F CB 0.525 39.535 39.000 0.017 0.000 1.094 10 F HN 0.219 nan 8.300 nan 0.000 0.594 11 V N 5.149 124.561 119.914 -0.836 0.000 2.775 11 V HA 0.083 4.203 4.120 0.000 0.000 0.295 11 V C -0.948 174.713 176.094 -0.722 0.000 1.226 11 V CA -1.250 60.721 62.300 -0.548 0.000 0.934 11 V CB 1.707 33.394 31.823 -0.226 0.000 1.056 11 V HN 0.663 nan 8.190 nan 0.000 0.436 12 D N 2.690 122.788 120.400 -0.504 0.000 2.478 12 D HA 0.136 4.776 4.640 0.000 0.000 0.234 12 D C 0.624 176.745 176.300 -0.298 0.000 1.154 12 D CA 0.438 54.218 54.000 -0.367 0.000 0.874 12 D CB 0.824 41.599 40.800 -0.041 0.000 1.198 12 D HN 0.807 nan 8.370 nan 0.000 0.455 13 D N 0.243 120.434 120.400 -0.349 0.000 2.328 13 D HA -0.067 4.573 4.640 0.000 0.000 0.221 13 D C 1.010 177.215 176.300 -0.159 0.000 1.072 13 D CA 0.201 54.066 54.000 -0.226 0.000 0.850 13 D CB -0.140 40.541 40.800 -0.198 0.000 0.922 13 D HN 0.399 nan 8.370 nan 0.000 0.516 14 H N 0.847 119.894 119.070 -0.038 0.000 2.319 14 H HA -0.054 4.502 4.556 0.000 0.000 0.299 14 H C 1.774 177.085 175.328 -0.027 0.000 1.092 14 H CA 1.661 57.698 56.048 -0.019 0.000 1.302 14 H CB 0.087 29.858 29.762 0.015 0.000 1.373 14 H HN 0.319 nan 8.280 nan 0.000 0.497 15 L N -1.646 119.636 121.223 0.097 0.000 2.731 15 L HA 0.208 4.548 4.340 0.000 0.000 0.240 15 L C 1.894 178.744 176.870 -0.032 0.000 1.120 15 L CA 0.402 55.256 54.840 0.023 0.000 0.913 15 L CB -0.576 41.500 42.059 0.029 0.000 1.213 15 L HN -0.066 nan 8.230 nan 0.000 0.515 16 L N 1.753 122.947 121.223 -0.047 0.000 2.056 16 L HA -0.094 4.246 4.340 0.000 0.000 0.207 16 L C 2.397 179.230 176.870 -0.062 0.000 1.078 16 L CA 2.279 57.078 54.840 -0.067 0.000 0.749 16 L CB -0.576 41.426 42.059 -0.095 0.000 0.901 16 L HN 0.708 nan 8.230 nan 0.000 0.433 17 E N -1.335 118.832 120.200 -0.056 0.000 2.465 17 E HA -0.104 4.246 4.350 0.000 0.000 0.191 17 E C 1.674 178.249 176.600 -0.042 0.000 1.053 17 E CA 0.159 56.531 56.400 -0.047 0.000 0.869 17 E CB -0.129 29.545 29.700 -0.044 0.000 0.977 17 E HN 0.492 nan 8.360 nan 0.000 0.483 18 K N 0.588 120.960 120.400 -0.047 0.000 2.380 18 K HA 0.101 4.421 4.320 0.000 0.000 0.198 18 K C 1.358 177.902 176.600 -0.093 0.000 1.070 18 K CA 0.266 56.523 56.287 -0.050 0.000 1.040 18 K CB 1.006 33.489 32.500 -0.027 0.000 0.903 18 K HN 0.122 nan 8.250 nan 0.000 0.549 19 V N 1.419 121.260 119.914 -0.123 0.000 3.379 19 V HA -0.011 4.109 4.120 0.000 0.000 0.249 19 V C 1.476 177.460 176.094 -0.184 0.000 1.184 19 V CA 0.388 62.543 62.300 -0.241 0.000 1.106 19 V CB 0.351 32.017 31.823 -0.262 0.000 0.826 19 V HN 0.341 nan 8.190 nan 0.000 0.465 20 L N -1.071 120.103 121.223 -0.082 0.000 2.341 20 L HA 0.228 4.568 4.340 0.000 0.000 0.214 20 L C 1.912 178.774 176.870 -0.014 0.000 1.115 20 L CA 1.533 56.358 54.840 -0.025 0.000 0.820 20 L CB -1.213 40.834 42.059 -0.019 0.000 0.944 20 L HN 0.233 nan 8.230 nan 0.000 0.452 21 E N 0.520 120.701 120.200 -0.031 0.000 2.299 21 E HA 0.045 4.395 4.350 0.000 0.000 0.193 21 E C 2.049 178.644 176.600 -0.008 0.000 0.998 21 E CA 0.544 56.933 56.400 -0.017 0.000 0.851 21 E CB -0.114 29.572 29.700 -0.023 0.000 0.795 21 E HN 0.557 nan 8.360 nan 0.000 0.492 22 L N 1.091 122.299 121.223 -0.024 0.000 2.552 22 L HA -0.046 4.294 4.340 0.000 0.000 0.227 22 L C 1.730 178.650 176.870 0.084 0.000 1.146 22 L CA 0.226 55.068 54.840 0.004 0.000 0.858 22 L CB -0.237 41.782 42.059 -0.067 0.000 0.969 22 L HN 0.101 nan 8.230 nan 0.000 0.451 23 N N 0.800 119.550 118.700 0.083 0.000 2.368 23 N HA 0.014 4.754 4.740 0.000 0.000 0.178 23 N C 1.765 177.306 175.510 0.052 0.000 1.021 23 N CA 1.090 54.202 53.050 0.103 0.000 0.875 23 N CB 0.009 38.557 38.487 0.103 0.000 1.020 23 N HN 0.185 nan 8.380 nan 0.000 0.433 24 A N 0.931 123.770 122.820 0.032 0.000 2.276 24 A HA -0.049 4.271 4.320 0.000 0.000 0.205 24 A C 1.545 179.139 177.584 0.018 0.000 1.234 24 A CA 0.995 53.043 52.037 0.019 0.000 0.797 24 A CB -0.200 18.806 19.000 0.010 0.000 0.769 24 A HN 0.260 nan 8.150 nan 0.000 0.491 25 K N -3.122 117.294 120.400 0.026 0.000 2.642 25 K HA 0.370 4.690 4.320 0.000 0.000 0.214 25 K C 1.347 177.963 176.600 0.027 0.000 1.451 25 K CA 0.562 56.862 56.287 0.023 0.000 0.917 25 K CB 0.372 32.885 32.500 0.021 0.000 1.779 25 K HN 0.282 nan 8.250 nan 0.000 0.447 26 G N 0.396 109.222 108.800 0.042 0.000 3.432 26 G HA2 0.132 4.092 3.960 0.000 0.000 0.124 26 G HA3 0.132 4.092 3.960 0.000 0.000 0.124 26 G C -1.318 173.623 174.900 0.068 0.000 1.237 26 G CA -0.023 45.102 45.100 0.041 0.000 1.347 26 G HN 0.130 nan 8.290 nan 0.000 0.654 27 E N 0.269 120.522 120.200 0.088 0.000 3.064 27 E HA 0.175 4.525 4.350 0.000 0.000 0.362 27 E C -0.678 176.002 176.600 0.133 0.000 1.042 27 E CA -0.411 56.082 56.400 0.154 0.000 0.686 27 E CB 0.600 30.340 29.700 0.067 0.000 1.368 27 E HN 0.409 nan 8.360 nan 0.000 0.437 28 K N 1.980 122.460 120.400 0.133 0.000 2.156 28 K HA 0.316 4.636 4.320 0.000 0.000 0.242 28 K C -0.578 176.082 176.600 0.100 0.000 1.033 28 K CA -0.041 56.295 56.287 0.082 0.000 0.878 28 K CB 0.575 33.100 32.500 0.040 0.000 1.057 28 K HN 0.243 nan 8.250 nan 0.000 0.505 29 R N 2.237 122.774 120.500 0.063 0.000 2.437 29 R HA 0.402 4.742 4.340 0.000 0.000 0.310 29 R C -1.104 175.223 176.300 0.046 0.000 0.955 29 R CA -0.783 55.354 56.100 0.061 0.000 0.851 29 R CB 1.169 31.492 30.300 0.038 0.000 1.161 29 R HN 0.643 nan 8.270 nan 0.000 0.446 30 L N 3.669 124.926 121.223 0.056 0.000 0.762 30 L HA -0.213 4.127 4.340 0.000 0.000 0.363 30 L C -1.201 175.678 176.870 0.014 0.000 1.004 30 L CA 0.622 55.482 54.840 0.034 0.000 1.223 30 L CB 0.061 42.132 42.059 0.020 0.000 0.295 30 L HN 0.823 nan 8.230 nan 0.000 0.182 31 I N 2.892 123.462 120.570 0.000 0.000 4.399 31 I HA 0.055 4.225 4.170 0.000 0.000 0.301 31 I C 0.873 176.971 176.117 -0.032 0.000 1.198 31 I CA 1.404 62.694 61.300 -0.016 0.000 1.315 31 I CB -0.415 37.574 38.000 -0.019 0.000 1.452 31 I HN 0.864 nan 8.210 nan 0.000 0.457 32 K N 2.740 123.110 120.400 -0.050 0.000 7.219 32 K HA -0.158 4.162 4.320 0.000 0.000 0.683 32 K C -0.922 175.683 176.600 0.008 0.000 2.548 32 K CA 0.737 56.947 56.287 -0.128 0.000 1.868 32 K CB -1.646 30.590 32.500 -0.440 0.000 1.932 32 K HN 0.226 nan 8.250 nan 0.000 0.297 33 T N 2.766 117.381 114.554 0.102 0.000 2.883 33 T HA 0.375 4.725 4.350 0.000 0.000 0.301 33 T C -0.047 174.883 174.700 0.384 0.000 1.158 33 T CA -0.818 61.452 62.100 0.282 0.000 1.007 33 T CB 0.990 69.969 68.868 0.185 0.000 1.186 33 T HN 0.678 nan 8.240 nan 0.000 0.499 34 W N 0.964 122.286 121.300 0.038 0.000 3.197 34 W HA 0.210 4.870 4.660 0.000 0.000 0.274 34 W C 1.043 177.616 176.519 0.089 0.000 1.297 34 W CA -0.280 57.114 57.345 0.082 0.000 1.662 34 W CB 0.570 30.021 29.460 -0.014 0.000 1.106 34 W HN 0.452 nan 8.180 nan 0.000 0.663 35 S N 1.637 117.511 115.700 0.290 0.000 2.434 35 S HA 0.186 4.657 4.470 0.000 0.000 0.318 35 S C 1.058 175.785 174.600 0.211 0.000 1.062 35 S CA -0.596 57.760 58.200 0.261 0.000 1.116 35 S CB 0.291 63.695 63.200 0.341 0.000 0.977 35 S HN 0.292 nan 8.310 nan 0.000 0.480 36 R N 4.041 124.653 120.500 0.186 0.000 2.365 36 R HA 0.159 4.499 4.340 0.000 0.000 0.223 36 R C 1.324 177.722 176.300 0.163 0.000 0.899 36 R CA -0.118 56.075 56.100 0.156 0.000 1.059 36 R CB -0.187 30.186 30.300 0.121 0.000 1.086 36 R HN 0.597 nan 8.270 nan 0.000 0.522 37 R N 1.269 121.882 120.500 0.189 0.000 2.307 37 R HA 0.071 4.411 4.340 0.000 0.000 0.199 37 R C 0.303 176.759 176.300 0.259 0.000 1.000 37 R CA 0.578 56.801 56.100 0.206 0.000 1.023 37 R CB 0.005 30.440 30.300 0.224 0.000 0.908 37 R HN 0.138 nan 8.270 nan 0.000 0.473 38 S N 0.409 116.240 115.700 0.219 0.000 2.545 38 S HA 0.220 4.690 4.470 0.000 0.000 0.275 38 S C -0.001 174.680 174.600 0.134 0.000 1.299 38 S CA -0.800 57.496 58.200 0.160 0.000 1.048 38 S CB 1.609 64.865 63.200 0.094 0.000 0.938 38 S HN 0.131 nan 8.310 nan 0.000 0.496 39 T N 2.960 117.581 114.554 0.110 0.000 2.868 39 T HA 0.320 4.670 4.350 0.000 0.000 0.292 39 T C 0.356 175.089 174.700 0.055 0.000 1.028 39 T CA -0.426 61.733 62.100 0.098 0.000 1.059 39 T CB 0.161 69.081 68.868 0.087 0.000 0.991 39 T HN 0.628 nan 8.240 nan 0.000 0.531 40 I N 3.142 123.744 120.570 0.053 0.000 2.281 40 I HA 0.186 4.356 4.170 0.000 0.000 0.293 40 I C 0.564 176.675 176.117 -0.009 0.000 1.085 40 I CA -0.622 60.684 61.300 0.010 0.000 1.257 40 I CB 0.230 38.224 38.000 -0.010 0.000 1.430 40 I HN 0.381 nan 8.210 nan 0.000 0.489 41 V N 4.755 124.660 119.914 -0.014 0.000 3.083 41 V HA 0.355 4.475 4.120 0.000 0.000 0.306 41 V C -1.733 174.349 176.094 -0.019 0.000 1.077 41 V CA -1.334 60.956 62.300 -0.018 0.000 1.073 41 V CB 0.367 32.176 31.823 -0.023 0.000 1.081 41 V HN 0.409 nan 8.190 nan 0.000 0.474 42 P HA -0.284 nan 4.420 nan 0.000 0.207 42 P C 1.688 178.982 177.300 -0.009 0.000 1.115 42 P CA 2.260 65.349 63.100 -0.019 0.000 0.956 42 P CB -0.145 31.546 31.700 -0.015 0.000 0.774 43 E N -0.048 120.157 120.200 0.008 0.000 2.301 43 E HA -0.232 4.118 4.350 0.000 0.000 0.202 43 E C 1.628 178.288 176.600 0.100 0.000 1.017 43 E CA 1.488 57.912 56.400 0.040 0.000 0.831 43 E CB -1.383 28.350 29.700 0.055 0.000 0.742 43 E HN 0.379 nan 8.360 nan 0.000 0.491 44 M N 1.171 120.815 119.600 0.074 0.000 2.706 44 M HA -0.010 4.470 4.480 0.000 0.000 0.251 44 M C 0.435 176.779 176.300 0.074 0.000 1.070 44 M CA 0.215 55.588 55.300 0.122 0.000 1.073 44 M CB -0.063 32.550 32.600 0.022 0.000 1.449 44 M HN -0.133 nan 8.290 nan 0.000 0.531 45 V N 0.065 119.965 119.914 -0.024 0.000 3.185 45 V HA 0.296 4.416 4.120 0.000 0.000 0.305 45 V C 1.526 177.489 176.094 -0.218 0.000 1.090 45 V CA 0.783 63.005 62.300 -0.129 0.000 1.107 45 V CB 0.719 32.474 31.823 -0.113 0.000 1.061 45 V HN 0.729 nan 8.190 nan 0.000 0.480 46 G N 0.979 109.638 108.800 -0.234 0.000 2.855 46 G HA2 -0.270 3.690 3.960 0.000 0.000 0.231 46 G HA3 -0.270 3.690 3.960 0.000 0.000 0.231 46 G C 0.543 175.399 174.900 -0.073 0.000 1.242 46 G CA 0.571 45.571 45.100 -0.167 0.000 0.789 46 G HN 0.777 nan 8.290 nan 0.000 0.517 47 H N 0.709 119.784 119.070 0.008 0.000 2.214 47 H HA 0.387 4.943 4.556 0.000 0.000 0.368 47 H C 0.170 175.552 175.328 0.090 0.000 2.080 47 H CA 1.354 57.428 56.048 0.043 0.000 1.389 47 H CB -0.179 29.584 29.762 0.001 0.000 1.590 47 H HN 0.309 nan 8.280 nan 0.000 0.516 48 T N 1.548 116.249 114.554 0.246 0.000 3.176 48 T HA 0.347 4.697 4.350 0.000 0.000 0.337 48 T C 0.224 174.988 174.700 0.106 0.000 0.957 48 T CA -0.473 61.744 62.100 0.195 0.000 1.092 48 T CB 0.299 69.294 68.868 0.210 0.000 1.018 48 T HN 0.262 nan 8.240 nan 0.000 0.473 49 I N 2.417 123.027 120.570 0.067 0.000 2.428 49 I HA 0.712 4.882 4.170 0.000 0.000 0.296 49 I C 0.513 176.659 176.117 0.047 0.000 0.985 49 I CA -0.957 60.366 61.300 0.039 0.000 1.260 49 I CB 1.484 39.498 38.000 0.023 0.000 1.389 49 I HN 0.586 nan 8.210 nan 0.000 0.484 50 A N 6.160 129.000 122.820 0.033 0.000 2.312 50 A HA 0.772 5.092 4.320 0.000 0.000 0.326 50 A C -0.606 177.028 177.584 0.083 0.000 1.172 50 A CA -0.459 51.608 52.037 0.050 0.000 0.821 50 A CB 1.168 20.170 19.000 0.003 0.000 1.166 50 A HN 0.450 nan 8.150 nan 0.000 0.493 51 V N 1.401 121.397 119.914 0.138 0.000 2.815 51 V HA 0.314 4.434 4.120 0.000 0.000 0.314 51 V C -1.017 175.210 176.094 0.220 0.000 1.064 51 V CA -0.547 61.850 62.300 0.162 0.000 0.952 51 V CB 1.738 33.634 31.823 0.121 0.000 1.020 51 V HN 0.787 nan 8.190 nan 0.000 0.439 52 Y N 2.672 122.946 120.300 -0.043 0.000 2.385 52 Y HA 0.343 4.893 4.550 0.000 0.000 0.341 52 Y C 1.267 177.032 175.900 -0.224 0.000 0.965 52 Y CA -0.800 57.118 58.100 -0.304 0.000 1.180 52 Y CB 0.570 38.595 38.460 -0.726 0.000 1.139 52 Y HN 0.740 nan 8.280 nan 0.000 0.502 53 N N 3.240 121.660 118.700 -0.466 0.000 2.061 53 N HA -0.106 4.634 4.740 0.000 0.000 0.193 53 N C 0.852 175.997 175.510 -0.610 0.000 1.030 53 N CA 1.278 54.082 53.050 -0.410 0.000 0.856 53 N CB -0.025 38.275 38.487 -0.312 0.000 1.023 53 N HN 0.909 nan 8.380 nan 0.000 0.424 54 G N -0.235 107.839 108.800 -1.211 0.000 3.268 54 G HA2 -0.076 3.884 3.960 0.000 0.000 0.220 54 G HA3 -0.076 3.884 3.960 0.000 0.000 0.220 54 G C 0.419 174.769 174.900 -0.918 0.000 0.942 54 G CA 0.110 44.572 45.100 -1.064 0.000 0.918 54 G HN 0.285 nan 8.290 nan 0.000 0.658 55 K N -0.638 119.121 120.400 -1.069 0.000 2.504 55 K HA 0.180 4.500 4.320 0.000 0.000 0.189 55 K C -0.085 176.465 176.600 -0.082 0.000 1.803 55 K CA 0.319 56.427 56.287 -0.299 0.000 1.040 55 K CB 0.526 32.917 32.500 -0.183 0.000 1.587 55 K HN 0.316 nan 8.250 nan 0.000 0.584 56 Q N 0.536 120.189 119.800 -0.244 0.000 2.426 56 Q HA 0.230 4.570 4.340 0.000 0.000 0.278 56 Q C -1.839 174.147 176.000 -0.023 0.000 1.007 56 Q CA -0.781 54.995 55.803 -0.044 0.000 0.850 56 Q CB 1.470 30.180 28.738 -0.047 0.000 1.427 56 Q HN 0.215 nan 8.270 nan 0.000 0.391 57 H N 1.379 120.523 119.070 0.123 0.000 2.527 57 H HA 0.425 4.981 4.556 0.000 0.000 0.321 57 H C -0.370 174.980 175.328 0.037 0.000 1.087 57 H CA -0.071 56.013 56.048 0.060 0.000 1.337 57 H CB 1.381 31.147 29.762 0.007 0.000 1.440 57 H HN 0.446 nan 8.280 nan 0.000 0.490 58 V N 1.778 121.791 119.914 0.164 0.000 2.628 58 V HA 0.421 4.541 4.120 0.000 0.000 0.306 58 V C -2.431 173.722 176.094 0.097 0.000 1.045 58 V CA -2.623 59.739 62.300 0.104 0.000 0.905 58 V CB 2.116 33.984 31.823 0.075 0.000 0.997 58 V HN 0.548 nan 8.190 nan 0.000 0.436 59 P HA 0.111 nan 4.420 nan 0.000 0.262 59 P C -0.327 177.033 177.300 0.101 0.000 1.455 59 P CA 0.272 63.420 63.100 0.081 0.000 1.217 59 P CB 0.366 32.103 31.700 0.063 0.000 1.625 60 V N 5.527 125.504 119.914 0.105 0.000 2.348 60 V HA 0.116 4.236 4.120 0.000 0.000 0.270 60 V C -0.007 176.160 176.094 0.122 0.000 1.037 60 V CA -0.695 61.669 62.300 0.106 0.000 0.872 60 V CB 0.342 32.213 31.823 0.080 0.000 1.002 60 V HN 0.345 nan 8.190 nan 0.000 0.464 61 Y N 6.292 126.587 120.300 -0.009 0.000 2.404 61 Y HA 0.542 5.092 4.550 0.000 0.000 0.344 61 Y C -0.042 175.813 175.900 -0.074 0.000 0.970 61 Y CA -1.509 56.577 58.100 -0.024 0.000 1.180 61 Y CB 0.994 39.450 38.460 -0.007 0.000 1.138 61 Y HN 0.631 nan 8.280 nan 0.000 0.510 62 I N 5.506 125.750 120.570 -0.545 0.000 2.892 62 I HA 0.174 4.344 4.170 0.000 0.000 0.287 62 I C -0.093 175.547 176.117 -0.795 0.000 1.205 62 I CA 0.878 61.837 61.300 -0.569 0.000 1.409 62 I CB 0.530 38.316 38.000 -0.356 0.000 1.367 62 I HN 0.778 nan 8.210 nan 0.000 0.597 63 T N 4.927 119.202 114.554 -0.466 0.000 2.841 63 T HA 0.251 4.601 4.350 0.000 0.000 0.296 63 T C 0.342 174.938 174.700 -0.174 0.000 1.166 63 T CA -0.353 61.559 62.100 -0.314 0.000 1.007 63 T CB 1.512 70.281 68.868 -0.165 0.000 1.253 63 T HN 0.619 nan 8.240 nan 0.000 0.511 64 E N 2.116 122.256 120.200 -0.101 0.000 1.992 64 E HA -0.206 4.144 4.350 0.000 0.000 0.202 64 E C 2.029 178.612 176.600 -0.029 0.000 1.007 64 E CA 2.342 58.707 56.400 -0.059 0.000 0.857 64 E CB -0.466 29.216 29.700 -0.030 0.000 0.796 64 E HN 0.680 nan 8.360 nan 0.000 0.486 65 N N 1.281 119.986 118.700 0.008 0.000 2.287 65 N HA -0.327 4.413 4.740 0.000 0.000 0.195 65 N C 1.587 177.147 175.510 0.084 0.000 0.922 65 N CA 2.419 55.501 53.050 0.054 0.000 0.929 65 N CB -1.321 37.223 38.487 0.094 0.000 1.068 65 N HN 0.567 nan 8.380 nan 0.000 0.696 66 M N -0.501 119.169 119.600 0.117 0.000 2.781 66 M HA 0.297 4.777 4.480 0.000 0.000 0.208 66 M C -0.306 175.995 176.300 0.002 0.000 1.231 66 M CA 0.129 55.567 55.300 0.229 0.000 1.029 66 M CB 0.060 32.771 32.600 0.185 0.000 1.753 66 M HN -0.207 nan 8.290 nan 0.000 0.448 67 V N 2.149 122.024 119.914 -0.066 0.000 2.008 67 V HA 0.427 4.547 4.120 0.000 0.000 0.262 67 V C 1.092 177.117 176.094 -0.114 0.000 1.580 67 V CA 0.520 62.774 62.300 -0.077 0.000 1.515 67 V CB -0.541 31.247 31.823 -0.060 0.000 1.474 67 V HN 0.914 nan 8.190 nan 0.000 0.504 68 G N 0.600 109.319 108.800 -0.136 0.000 4.248 68 G HA2 -0.035 3.925 3.960 0.000 0.000 0.218 68 G HA3 -0.035 3.925 3.960 0.000 0.000 0.218 68 G C 0.069 174.907 174.900 -0.103 0.000 0.790 68 G CA -0.573 44.437 45.100 -0.151 0.000 0.844 68 G HN 0.506 nan 8.290 nan 0.000 0.588 69 H N 1.310 120.467 119.070 0.146 0.000 2.505 69 H HA 0.449 5.005 4.556 0.000 0.000 0.351 69 H C 0.125 175.602 175.328 0.247 0.000 1.151 69 H CA 0.107 56.295 56.048 0.234 0.000 1.339 69 H CB 1.148 31.190 29.762 0.467 0.000 1.483 69 H HN 0.115 nan 8.280 nan 0.000 0.558 70 K N 1.806 122.422 120.400 0.359 0.000 2.154 70 K HA 0.132 4.452 4.320 0.000 0.000 0.264 70 K C 1.464 178.278 176.600 0.356 0.000 1.008 70 K CA -0.481 55.967 56.287 0.268 0.000 0.937 70 K CB 1.325 33.938 32.500 0.189 0.000 1.002 70 K HN 0.391 nan 8.250 nan 0.000 0.469 71 L N 1.334 122.714 121.223 0.262 0.000 2.083 71 L HA -0.157 4.183 4.340 0.000 0.000 0.209 71 L C 2.188 179.224 176.870 0.275 0.000 1.083 71 L CA 1.546 56.549 54.840 0.272 0.000 0.752 71 L CB -0.454 41.699 42.059 0.157 0.000 0.899 71 L HN 0.974 nan 8.230 nan 0.000 0.433 72 G N -1.010 107.900 108.800 0.184 0.000 2.535 72 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 72 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 72 G C 1.322 176.260 174.900 0.063 0.000 1.122 72 G CA 0.403 45.571 45.100 0.113 0.000 0.769 72 G HN 0.461 nan 8.290 nan 0.000 0.549 73 E N -0.923 119.319 120.200 0.070 0.000 2.437 73 E HA 0.198 4.548 4.350 0.000 0.000 0.189 73 E C 0.568 176.868 176.600 -0.499 0.000 1.054 73 E CA -0.233 56.061 56.400 -0.176 0.000 0.874 73 E CB 0.028 29.602 29.700 -0.209 0.000 1.011 73 E HN 0.483 nan 8.360 nan 0.000 0.474 74 F N -0.660 119.288 119.950 -0.004 0.000 2.831 74 F HA 0.369 4.896 4.527 0.000 0.000 0.334 74 F C 0.500 176.302 175.800 0.003 0.000 1.071 74 F CA -0.300 57.697 58.000 -0.004 0.000 1.172 74 F CB 0.959 39.966 39.000 0.012 0.000 1.054 74 F HN -0.038 nan 8.300 nan 0.000 0.572 75 A N 3.011 125.908 122.820 0.128 0.000 2.341 75 A HA 0.501 4.821 4.320 0.000 0.000 0.326 75 A C -2.313 175.275 177.584 0.006 0.000 1.402 75 A CA -1.492 50.587 52.037 0.070 0.000 0.957 75 A CB -0.648 18.391 19.000 0.065 0.000 1.151 75 A HN -0.075 nan 8.150 nan 0.000 0.533 76 P HA -0.039 nan 4.420 nan 0.000 0.261 76 P C 0.717 177.991 177.300 -0.044 0.000 1.183 76 P CA 0.458 63.541 63.100 -0.028 0.000 0.761 76 P CB 1.114 32.805 31.700 -0.015 0.000 0.785 77 T N 3.243 117.765 114.554 -0.052 0.000 2.755 77 T HA -0.007 4.343 4.350 0.000 0.000 0.251 77 T C 1.251 175.911 174.700 -0.066 0.000 1.044 77 T CA 0.841 62.899 62.100 -0.071 0.000 1.154 77 T CB 0.046 68.875 68.868 -0.064 0.000 0.866 77 T HN 0.361 nan 8.240 nan 0.000 0.416 78 R N 0.778 121.253 120.500 -0.042 0.000 2.900 78 R HA 0.481 4.821 4.340 0.000 0.000 0.198 78 R C -0.279 176.017 176.300 -0.007 0.000 1.053 78 R CA 0.230 56.316 56.100 -0.024 0.000 1.132 78 R CB 0.005 30.301 30.300 -0.007 0.000 1.041 78 R HN 0.406 nan 8.270 nan 0.000 0.499 79 T N -1.259 113.310 114.554 0.025 0.000 3.798 79 T HA 0.205 4.555 4.350 0.000 0.000 0.339 79 T C -1.630 173.126 174.700 0.093 0.000 0.967 79 T CA -0.774 61.348 62.100 0.037 0.000 1.046 79 T CB 0.279 69.147 68.868 0.000 0.000 1.092 79 T HN 0.471 nan 8.240 nan 0.000 0.465 80 Y N 3.253 123.537 120.300 -0.027 0.000 2.377 80 Y HA 0.621 5.171 4.550 0.000 0.000 0.339 80 Y C 0.833 176.722 175.900 -0.019 0.000 1.011 80 Y CA -1.298 56.788 58.100 -0.023 0.000 1.093 80 Y CB 1.400 39.845 38.460 -0.024 0.000 1.201 80 Y HN 0.948 nan 8.280 nan 0.000 0.455 81 R N 3.141 123.121 120.500 -0.867 0.000 3.038 81 R HA -0.170 4.170 4.340 0.000 0.000 0.242 81 R C -0.854 175.245 176.300 -0.335 0.000 0.866 81 R CA 1.277 56.938 56.100 -0.731 0.000 0.601 81 R CB -1.475 28.159 30.300 -1.110 0.000 1.107 81 R HN 1.190 nan 8.270 nan 0.000 0.492 82 G N 0.000 108.679 108.800 -0.201 0.000 0.000 82 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 82 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 82 G CA 0.000 nan 45.100 nan 0.000 0.000 82 G HN 0.000 nan 8.290 nan 0.000 0.000