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 1pf9_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNIRPLHDRV IVKRKEVETK SAGGIVLTGS AAAKSTRGEV LAVGNGRILE DATA SEQUENCE NGEVKPLDVK VGDIVIFNDG YGVKSEKIDN EEVLIMSESD ILAIVEA 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 N N 1.709 120.403 118.700 -0.010 0.000 2.538 2 N HA 0.819 5.559 4.740 -0.000 0.000 0.292 2 N C -1.021 174.480 175.510 -0.015 0.000 1.262 2 N CA -0.309 52.734 53.050 -0.012 0.000 0.976 2 N CB 1.320 39.800 38.487 -0.010 0.000 1.161 2 N HN 0.718 nan 8.380 nan 0.000 0.598 3 I N -2.145 118.414 120.570 -0.018 0.000 2.603 3 I HA 0.490 4.660 4.170 -0.000 0.000 0.300 3 I C -0.016 176.087 176.117 -0.024 0.000 1.017 3 I CA -0.865 60.421 61.300 -0.024 0.000 1.098 3 I CB 1.438 39.420 38.000 -0.029 0.000 1.279 3 I HN 0.552 nan 8.210 nan 0.000 0.437 4 R N 5.065 125.548 120.500 -0.028 0.000 2.407 4 R HA 0.556 4.896 4.340 -0.000 0.000 0.298 4 R C -2.638 173.637 176.300 -0.041 0.000 1.166 4 R CA -1.569 54.515 56.100 -0.027 0.000 1.006 4 R CB 0.671 30.959 30.300 -0.020 0.000 1.145 4 R HN 0.522 nan 8.270 nan 0.000 0.538 5 P HA 0.009 nan 4.420 nan 0.000 0.271 5 P C -0.642 176.606 177.300 -0.087 0.000 1.218 5 P CA -0.336 62.724 63.100 -0.067 0.000 0.780 5 P CB 0.843 32.509 31.700 -0.057 0.000 0.901 6 L N 5.020 126.150 121.223 -0.156 0.000 2.358 6 L HA 0.145 4.485 4.340 -0.000 0.000 0.274 6 L C -0.010 176.567 176.870 -0.488 0.000 1.136 6 L CA -0.179 54.485 54.840 -0.293 0.000 0.970 6 L CB -1.716 40.132 42.059 -0.351 0.000 1.314 6 L HN 0.789 nan 8.230 nan 0.000 0.427 7 H N 1.652 120.715 119.070 -0.011 0.000 2.777 7 H HA -0.266 4.290 4.556 -0.000 0.000 0.264 7 H C 0.636 175.959 175.328 -0.009 0.000 0.715 7 H CA 0.930 56.973 56.048 -0.009 0.000 0.840 7 H CB -1.043 28.716 29.762 -0.006 0.000 1.430 7 H HN 0.863 nan 8.280 nan 0.000 0.269 8 D N -0.309 120.170 120.400 0.132 0.000 2.136 8 D HA -0.254 4.386 4.640 -0.000 0.000 0.181 8 D C -0.088 176.226 176.300 0.023 0.000 1.459 8 D CA 1.548 55.599 54.000 0.085 0.000 1.512 8 D CB -0.547 40.335 40.800 0.137 0.000 1.370 8 D HN 0.829 nan 8.370 nan 0.000 0.544 9 R N 0.232 120.722 120.500 -0.016 0.000 2.539 9 R HA 0.570 4.910 4.340 -0.000 0.000 0.275 9 R C -0.279 175.994 176.300 -0.044 0.000 1.077 9 R CA -0.230 55.841 56.100 -0.048 0.000 1.097 9 R CB 1.189 31.439 30.300 -0.084 0.000 1.018 9 R HN 0.165 nan 8.270 nan 0.000 0.483 10 V N 4.189 124.070 119.914 -0.056 0.000 2.588 10 V HA 0.442 4.562 4.120 -0.000 0.000 0.304 10 V C 0.398 176.446 176.094 -0.077 0.000 1.042 10 V CA -0.757 61.511 62.300 -0.054 0.000 0.877 10 V CB 2.176 33.973 31.823 -0.043 0.000 0.996 10 V HN 0.564 nan 8.190 nan 0.000 0.425 11 I N 5.399 125.933 120.570 -0.061 0.000 2.304 11 I HA 0.515 4.685 4.170 -0.000 0.000 0.291 11 I C -0.081 176.002 176.117 -0.057 0.000 1.018 11 I CA -0.407 60.852 61.300 -0.067 0.000 1.260 11 I CB 1.477 39.446 38.000 -0.052 0.000 1.390 11 I HN 0.606 nan 8.210 nan 0.000 0.475 12 V N 4.073 123.940 119.914 -0.078 0.000 3.113 12 V HA 0.699 4.819 4.120 -0.000 0.000 0.316 12 V C -0.784 175.293 176.094 -0.029 0.000 1.125 12 V CA -0.867 61.404 62.300 -0.048 0.000 1.026 12 V CB 2.057 33.845 31.823 -0.059 0.000 1.080 12 V HN 0.779 nan 8.190 nan 0.000 0.444 13 K N 1.795 122.205 120.400 0.017 0.000 2.324 13 K HA 0.626 4.946 4.320 -0.000 0.000 0.253 13 K C -0.526 176.123 176.600 0.083 0.000 0.932 13 K CA -0.870 55.437 56.287 0.033 0.000 0.799 13 K CB 2.651 35.164 32.500 0.021 0.000 1.154 13 K HN 0.811 nan 8.250 nan 0.000 0.425 14 R N 1.904 122.461 120.500 0.095 0.000 2.726 14 R HA 0.198 4.538 4.340 -0.000 0.000 0.272 14 R C -0.180 176.165 176.300 0.075 0.000 1.097 14 R CA 0.005 56.184 56.100 0.131 0.000 1.198 14 R CB 0.781 31.160 30.300 0.131 0.000 1.114 14 R HN 0.676 nan 8.270 nan 0.000 0.550 15 K N 0.707 121.141 120.400 0.056 0.000 2.296 15 K HA 0.224 4.544 4.320 -0.000 0.000 0.243 15 K C -0.760 175.847 176.600 0.012 0.000 1.082 15 K CA -0.895 55.407 56.287 0.026 0.000 0.929 15 K CB 0.482 32.991 32.500 0.014 0.000 1.353 15 K HN 0.411 nan 8.250 nan 0.000 0.536 16 E N 2.045 122.246 120.200 0.003 0.000 2.265 16 E HA 0.054 4.404 4.350 -0.000 0.000 0.272 16 E C -0.596 176.000 176.600 -0.006 0.000 1.067 16 E CA -0.013 56.387 56.400 -0.000 0.000 0.900 16 E CB 0.453 30.152 29.700 -0.002 0.000 1.017 16 E HN 0.207 nan 8.360 nan 0.000 0.431 17 V N 4.995 124.908 119.914 -0.002 0.000 2.416 17 V HA -0.112 4.008 4.120 -0.000 0.000 0.260 17 V C 0.788 176.878 176.094 -0.007 0.000 1.018 17 V CA 0.606 62.904 62.300 -0.004 0.000 1.120 17 V CB -1.328 30.496 31.823 0.002 0.000 1.081 17 V HN 0.773 nan 8.190 nan 0.000 0.474 18 E N 2.161 122.353 120.200 -0.013 0.000 2.291 18 E HA -0.168 4.182 4.350 -0.000 0.000 0.181 18 E C 0.340 176.935 176.600 -0.010 0.000 1.480 18 E CA 0.380 56.772 56.400 -0.013 0.000 0.674 18 E CB -0.723 28.971 29.700 -0.010 0.000 1.108 18 E HN 0.841 nan 8.360 nan 0.000 0.357 19 T N 2.068 116.616 114.554 -0.011 0.000 2.822 19 T HA -0.020 4.330 4.350 -0.000 0.000 0.288 19 T C 0.565 175.261 174.700 -0.007 0.000 0.991 19 T CA 0.122 62.217 62.100 -0.008 0.000 1.176 19 T CB 0.328 69.191 68.868 -0.008 0.000 0.951 19 T HN 0.107 nan 8.240 nan 0.000 0.526 20 K N 3.194 123.591 120.400 -0.005 0.000 2.054 20 K HA 0.141 4.461 4.320 -0.000 0.000 0.242 20 K C 1.031 177.628 176.600 -0.005 0.000 1.157 20 K CA -0.129 56.155 56.287 -0.005 0.000 1.079 20 K CB -0.170 32.328 32.500 -0.004 0.000 1.331 20 K HN 0.721 nan 8.250 nan 0.000 0.317 21 S N -0.361 115.335 115.700 -0.006 0.000 2.597 21 S HA 0.183 4.653 4.470 -0.000 0.000 0.275 21 S C 0.744 175.340 174.600 -0.006 0.000 1.040 21 S CA -0.178 58.018 58.200 -0.006 0.000 1.187 21 S CB -0.040 63.157 63.200 -0.006 0.000 0.988 21 S HN 0.348 nan 8.310 nan 0.000 0.490 22 A N 1.504 124.319 122.820 -0.008 0.000 2.555 22 A HA 0.496 4.816 4.320 -0.000 0.000 0.233 22 A C 1.691 179.271 177.584 -0.007 0.000 1.060 22 A CA 0.859 52.891 52.037 -0.008 0.000 0.759 22 A CB -1.164 17.830 19.000 -0.010 0.000 0.995 22 A HN 1.963 nan 8.150 nan 0.000 0.506 23 G N 0.083 108.879 108.800 -0.007 0.000 2.205 23 G HA2 0.132 4.092 3.960 -0.000 0.000 0.261 23 G HA3 0.132 4.092 3.960 -0.000 0.000 0.261 23 G C 1.504 176.401 174.900 -0.005 0.000 0.980 23 G CA 1.115 46.211 45.100 -0.006 0.000 0.632 23 G HN 2.996 nan 8.290 nan 0.000 0.533 24 G N -0.441 108.356 108.800 -0.005 0.000 2.344 24 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.215 24 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.215 24 G C 0.927 175.825 174.900 -0.004 0.000 1.293 24 G CA 0.314 45.411 45.100 -0.004 0.000 1.305 24 G HN 0.914 nan 8.290 nan 0.000 0.484 25 I N 2.064 122.632 120.570 -0.003 0.000 2.852 25 I HA 0.133 4.303 4.170 -0.000 0.000 0.264 25 I C 1.114 177.229 176.117 -0.003 0.000 1.179 25 I CA 0.272 61.571 61.300 -0.003 0.000 1.480 25 I CB 0.100 38.098 38.000 -0.002 0.000 1.111 25 I HN 0.128 nan 8.210 nan 0.000 0.441 26 V N 3.066 122.978 119.914 -0.003 0.000 2.540 26 V HA -0.119 4.001 4.120 -0.000 0.000 0.297 26 V C 0.575 176.667 176.094 -0.004 0.000 1.024 26 V CA 0.054 62.352 62.300 -0.003 0.000 1.105 26 V CB 0.785 32.606 31.823 -0.003 0.000 0.938 26 V HN 0.193 nan 8.190 nan 0.000 0.482 27 L N 5.175 126.396 121.223 -0.003 0.000 2.873 27 L HA 0.135 4.475 4.340 -0.000 0.000 0.236 27 L C 1.410 178.278 176.870 -0.003 0.000 1.375 27 L CA 0.556 55.394 54.840 -0.003 0.000 1.239 27 L CB -0.379 41.678 42.059 -0.002 0.000 1.603 27 L HN 0.921 nan 8.230 nan 0.000 0.430 28 T N 0.226 114.777 114.554 -0.004 0.000 2.397 28 T HA -0.024 4.326 4.350 -0.000 0.000 0.222 28 T C 1.034 175.732 174.700 -0.004 0.000 1.150 28 T CA 0.289 62.387 62.100 -0.004 0.000 2.243 28 T CB -0.702 68.162 68.868 -0.006 0.000 1.078 28 T HN 0.618 nan 8.240 nan 0.000 0.436 29 G N 4.315 113.113 108.800 -0.003 0.000 2.554 29 G HA2 0.276 4.236 3.960 -0.000 0.000 0.238 29 G HA3 0.276 4.236 3.960 -0.000 0.000 0.238 29 G C 0.220 175.118 174.900 -0.003 0.000 1.259 29 G CA -0.629 44.469 45.100 -0.003 0.000 0.843 29 G HN 0.820 nan 8.290 nan 0.000 0.582 30 S N 0.092 115.790 115.700 -0.002 0.000 2.673 30 S HA 0.205 4.675 4.470 -0.000 0.000 0.308 30 S C 1.254 175.853 174.600 -0.002 0.000 1.246 30 S CA 0.270 58.469 58.200 -0.002 0.000 1.077 30 S CB 0.284 63.483 63.200 -0.001 0.000 0.814 30 S HN 1.016 nan 8.310 nan 0.000 0.503 31 A N 4.331 127.149 122.820 -0.003 0.000 2.462 31 A HA 0.614 4.934 4.320 -0.000 0.000 0.261 31 A C 1.014 178.597 177.584 -0.001 0.000 1.323 31 A CA 0.312 52.347 52.037 -0.002 0.000 0.913 31 A CB -0.811 18.187 19.000 -0.003 0.000 1.028 31 A HN 1.951 nan 8.150 nan 0.000 0.511 32 A N -1.935 120.885 122.820 -0.000 0.000 2.815 32 A HA 0.205 4.525 4.320 -0.000 0.000 0.292 32 A C 0.517 178.101 177.584 0.001 0.000 1.457 32 A CA 1.005 53.043 52.037 0.002 0.000 0.735 32 A CB -1.917 17.085 19.000 0.003 0.000 1.056 32 A HN 2.266 nan 8.150 nan 0.000 0.474 33 A N -0.888 121.931 122.820 -0.001 0.000 2.483 33 A HA 0.957 5.277 4.320 -0.000 0.000 0.286 33 A C -0.076 177.506 177.584 -0.003 0.000 1.207 33 A CA 0.149 52.184 52.037 -0.003 0.000 0.764 33 A CB 1.049 20.044 19.000 -0.008 0.000 1.341 33 A HN 0.983 nan 8.150 nan 0.000 0.428 34 K N -0.821 119.574 120.400 -0.008 0.000 2.158 34 K HA 0.763 5.083 4.320 -0.000 0.000 0.243 34 K C -0.325 176.257 176.600 -0.030 0.000 1.079 34 K CA -0.115 56.167 56.287 -0.008 0.000 0.920 34 K CB 1.712 34.216 32.500 0.007 0.000 1.400 34 K HN 0.798 nan 8.250 nan 0.000 0.561 35 S N -1.373 114.303 115.700 -0.041 0.000 2.568 35 S HA 0.414 4.884 4.470 -0.000 0.000 0.293 35 S C -0.097 174.388 174.600 -0.192 0.000 1.089 35 S CA -0.310 57.838 58.200 -0.086 0.000 0.945 35 S CB 1.175 64.342 63.200 -0.055 0.000 1.077 35 S HN 0.642 nan 8.310 nan 0.000 0.485 36 T N 0.963 115.333 114.554 -0.306 0.000 3.023 36 T HA 0.383 4.733 4.350 -0.000 0.000 0.253 36 T C 0.533 174.792 174.700 -0.736 0.000 1.038 36 T CA -0.194 61.502 62.100 -0.673 0.000 0.962 36 T CB -0.019 68.558 68.868 -0.484 0.000 1.018 36 T HN 0.441 nan 8.240 nan 0.000 0.521 37 R N 0.974 121.284 120.500 -0.316 0.000 2.500 37 R HA 0.725 5.065 4.340 -0.000 0.000 0.275 37 R C 0.398 176.701 176.300 0.006 0.000 1.051 37 R CA 0.332 56.346 56.100 -0.143 0.000 1.088 37 R CB 1.132 31.388 30.300 -0.073 0.000 1.063 37 R HN 0.441 nan 8.270 nan 0.000 0.511 38 G N 0.195 109.059 108.800 0.106 0.000 2.632 38 G HA2 0.264 4.224 3.960 -0.000 0.000 0.292 38 G HA3 0.264 4.224 3.960 -0.000 0.000 0.292 38 G C -1.657 173.314 174.900 0.118 0.000 1.465 38 G CA -0.640 44.566 45.100 0.176 0.000 0.824 38 G HN 0.464 nan 8.290 nan 0.000 0.509 39 E N 0.178 120.428 120.200 0.083 0.000 2.175 39 E HA 0.495 4.845 4.350 -0.000 0.000 0.278 39 E C -0.239 176.384 176.600 0.039 0.000 0.969 39 E CA -0.589 55.842 56.400 0.051 0.000 0.796 39 E CB 1.754 31.474 29.700 0.034 0.000 1.104 39 E HN 0.247 nan 8.360 nan 0.000 0.395 40 V N 6.726 126.659 119.914 0.032 0.000 2.470 40 V HA 0.017 4.137 4.120 -0.000 0.000 0.276 40 V C 1.018 177.116 176.094 0.007 0.000 1.040 40 V CA 0.339 62.648 62.300 0.015 0.000 1.008 40 V CB 0.689 32.522 31.823 0.016 0.000 0.990 40 V HN 0.747 nan 8.190 nan 0.000 0.477 41 L N 3.799 125.020 121.223 -0.003 0.000 2.445 41 L HA 0.603 4.943 4.340 -0.000 0.000 0.207 41 L C 0.917 177.782 176.870 -0.009 0.000 1.053 41 L CA 0.673 55.510 54.840 -0.005 0.000 0.841 41 L CB -0.037 42.017 42.059 -0.009 0.000 1.074 41 L HN 0.690 nan 8.230 nan 0.000 0.479 42 A N -0.182 122.629 122.820 -0.015 0.000 2.539 42 A HA 0.766 5.086 4.320 -0.000 0.000 0.296 42 A C -1.278 176.296 177.584 -0.016 0.000 1.073 42 A CA -0.414 51.614 52.037 -0.015 0.000 0.700 42 A CB 2.006 20.994 19.000 -0.019 0.000 1.296 42 A HN -0.172 nan 8.150 nan 0.000 0.405 43 V N 0.505 120.413 119.914 -0.011 0.000 2.789 43 V HA 0.732 4.852 4.120 -0.000 0.000 0.311 43 V C 0.779 176.872 176.094 -0.002 0.000 1.073 43 V CA -0.154 62.142 62.300 -0.006 0.000 0.921 43 V CB 2.019 33.843 31.823 0.002 0.000 1.009 43 V HN 1.352 nan 8.190 nan 0.000 0.426 44 G N 1.496 110.298 108.800 0.002 0.000 2.476 44 G HA2 0.286 4.246 3.960 -0.000 0.000 0.286 44 G HA3 0.286 4.246 3.960 -0.000 0.000 0.286 44 G C 0.715 175.641 174.900 0.042 0.000 1.177 44 G CA -0.455 44.656 45.100 0.018 0.000 0.870 44 G HN 0.683 nan 8.290 nan 0.000 0.528 45 N N 0.532 119.269 118.700 0.061 0.000 2.073 45 N HA -0.120 4.620 4.740 -0.000 0.000 0.199 45 N C 1.174 176.713 175.510 0.049 0.000 1.023 45 N CA 1.985 55.068 53.050 0.054 0.000 0.880 45 N CB -0.339 38.187 38.487 0.064 0.000 1.052 45 N HN 1.124 nan 8.380 nan 0.000 0.449 46 G N -0.952 107.895 108.800 0.077 0.000 2.337 46 G HA2 0.025 3.985 3.960 -0.000 0.000 0.310 46 G HA3 0.025 3.985 3.960 -0.000 0.000 0.310 46 G C -1.125 173.806 174.900 0.050 0.000 1.534 46 G CA -0.846 44.288 45.100 0.056 0.000 0.982 46 G HN 0.235 nan 8.290 nan 0.000 0.672 47 R N 0.008 120.534 120.500 0.042 0.000 2.500 47 R HA 0.060 4.400 4.340 -0.000 0.000 0.281 47 R C 0.912 177.179 176.300 -0.055 0.000 0.953 47 R CA 0.424 56.535 56.100 0.018 0.000 1.108 47 R CB -0.014 30.298 30.300 0.020 0.000 0.901 47 R HN 0.452 nan 8.270 nan 0.000 0.410 48 I N 4.442 124.933 120.570 -0.131 0.000 3.783 48 I HA -0.029 4.141 4.170 -0.000 0.000 0.310 48 I C 0.948 177.012 176.117 -0.088 0.000 1.274 48 I CA -0.183 61.021 61.300 -0.160 0.000 1.294 48 I CB 0.073 37.887 38.000 -0.309 0.000 1.051 48 I HN 0.505 nan 8.210 nan 0.000 0.435 49 L N 2.025 123.215 121.223 -0.055 0.000 2.586 49 L HA -0.200 4.140 4.340 -0.000 0.000 0.307 49 L C 1.162 178.017 176.870 -0.026 0.000 1.274 49 L CA 1.045 55.867 54.840 -0.029 0.000 0.857 49 L CB -0.013 42.039 42.059 -0.010 0.000 1.099 49 L HN 0.399 nan 8.230 nan 0.000 0.525 50 E N 1.733 121.922 120.200 -0.019 0.000 2.694 50 E HA -0.360 3.990 4.350 -0.000 0.000 0.272 50 E C 0.827 177.415 176.600 -0.019 0.000 1.040 50 E CA 0.644 57.035 56.400 -0.015 0.000 0.809 50 E CB -0.583 29.110 29.700 -0.011 0.000 1.389 50 E HN 0.914 nan 8.360 nan 0.000 0.413 51 N N -1.297 117.388 118.700 -0.026 0.000 3.070 51 N HA -0.287 4.453 4.740 -0.000 0.000 0.180 51 N C 0.456 175.949 175.510 -0.028 0.000 0.295 51 N CA 2.867 55.901 53.050 -0.027 0.000 1.944 51 N CB -1.623 36.852 38.487 -0.019 0.000 1.313 51 N HN 0.593 nan 8.380 nan 0.000 0.398 52 G N 1.090 109.878 108.800 -0.020 0.000 2.101 52 G HA2 0.267 4.227 3.960 -0.000 0.000 0.262 52 G HA3 0.267 4.227 3.960 -0.000 0.000 0.262 52 G C -0.194 174.693 174.900 -0.020 0.000 1.041 52 G CA 1.233 46.322 45.100 -0.018 0.000 1.002 52 G HN 0.928 nan 8.290 nan 0.000 0.403 53 E N -0.388 119.799 120.200 -0.022 0.000 9.214 53 E HA -0.182 4.168 4.350 -0.000 0.000 0.465 53 E C -0.492 176.088 176.600 -0.032 0.000 1.407 53 E CA 0.961 57.347 56.400 -0.023 0.000 2.446 53 E CB -0.583 29.107 29.700 -0.016 0.000 1.031 53 E HN 0.711 nan 8.360 nan 0.000 0.329 54 V N 1.542 121.438 119.914 -0.030 0.000 2.462 54 V HA 0.272 4.392 4.120 -0.000 0.000 0.288 54 V C -0.244 175.837 176.094 -0.021 0.000 1.020 54 V CA -0.750 61.527 62.300 -0.038 0.000 0.857 54 V CB 1.324 33.117 31.823 -0.050 0.000 1.013 54 V HN 0.549 nan 8.190 nan 0.000 0.431 55 K N 5.476 125.866 120.400 -0.016 0.000 2.322 55 K HA 0.465 4.785 4.320 -0.000 0.000 0.283 55 K C -2.633 173.968 176.600 0.003 0.000 1.042 55 K CA -1.349 54.935 56.287 -0.005 0.000 0.958 55 K CB 1.297 33.795 32.500 -0.002 0.000 0.984 55 K HN 0.299 nan 8.250 nan 0.000 0.473 56 P HA 0.073 nan 4.420 nan 0.000 0.271 56 P C -0.245 177.063 177.300 0.014 0.000 1.244 56 P CA -0.307 62.799 63.100 0.011 0.000 0.793 56 P CB 0.591 32.296 31.700 0.009 0.000 0.984 57 L N 0.855 122.088 121.223 0.016 0.000 2.360 57 L HA 0.238 4.578 4.340 -0.000 0.000 0.271 57 L C 1.011 177.889 176.870 0.014 0.000 1.057 57 L CA -0.209 54.641 54.840 0.016 0.000 0.803 57 L CB 0.369 42.439 42.059 0.018 0.000 1.207 57 L HN 0.225 nan 8.230 nan 0.000 0.445 58 D N 0.052 120.461 120.400 0.015 0.000 2.340 58 D HA 0.020 4.660 4.640 -0.000 0.000 0.220 58 D C 0.038 176.348 176.300 0.015 0.000 1.039 58 D CA 0.325 54.334 54.000 0.014 0.000 0.866 58 D CB 0.318 41.127 40.800 0.015 0.000 0.913 58 D HN 0.235 nan 8.370 nan 0.000 0.523 59 V N -0.842 119.082 119.914 0.016 0.000 2.435 59 V HA 0.448 4.568 4.120 -0.000 0.000 0.290 59 V C -0.082 176.020 176.094 0.013 0.000 1.030 59 V CA -1.123 61.187 62.300 0.017 0.000 0.881 59 V CB 1.587 33.422 31.823 0.021 0.000 0.983 59 V HN -0.056 nan 8.190 nan 0.000 0.445 60 K N 3.312 123.719 120.400 0.012 0.000 2.106 60 K HA 0.673 4.993 4.320 -0.000 0.000 0.246 60 K C -0.575 176.031 176.600 0.009 0.000 0.987 60 K CA -0.821 55.472 56.287 0.010 0.000 0.904 60 K CB 1.777 34.282 32.500 0.009 0.000 1.071 60 K HN 0.465 nan 8.250 nan 0.000 0.453 61 V N 1.568 121.486 119.914 0.007 0.000 2.434 61 V HA 0.171 4.291 4.120 -0.000 0.000 0.281 61 V C 1.213 177.311 176.094 0.007 0.000 1.005 61 V CA 1.602 63.905 62.300 0.005 0.000 1.089 61 V CB -0.410 31.415 31.823 0.003 0.000 0.978 61 V HN 1.144 nan 8.190 nan 0.000 0.474 62 G N 3.667 112.473 108.800 0.009 0.000 2.175 62 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.182 62 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.182 62 G C -0.136 174.773 174.900 0.015 0.000 1.003 62 G CA -0.298 44.809 45.100 0.011 0.000 0.666 62 G HN 0.610 nan 8.290 nan 0.000 0.506 63 D N 0.369 120.780 120.400 0.018 0.000 2.362 63 D HA 0.460 5.100 4.640 -0.000 0.000 0.242 63 D C 0.899 177.217 176.300 0.030 0.000 1.132 63 D CA 0.264 54.278 54.000 0.022 0.000 0.907 63 D CB 1.052 41.866 40.800 0.024 0.000 1.195 63 D HN 0.321 nan 8.370 nan 0.000 0.429 64 I N 1.335 121.922 120.570 0.029 0.000 2.331 64 I HA 0.229 4.399 4.170 -0.000 0.000 0.292 64 I C 0.081 176.223 176.117 0.042 0.000 0.998 64 I CA -0.737 60.584 61.300 0.034 0.000 1.267 64 I CB 1.233 39.246 38.000 0.022 0.000 1.386 64 I HN 0.005 nan 8.210 nan 0.000 0.476 65 V N 4.255 124.209 119.914 0.066 0.000 2.789 65 V HA 0.610 4.730 4.120 -0.000 0.000 0.311 65 V C -0.478 175.662 176.094 0.076 0.000 1.073 65 V CA -0.840 61.510 62.300 0.084 0.000 0.921 65 V CB 1.968 33.865 31.823 0.123 0.000 1.009 65 V HN 0.525 nan 8.190 nan 0.000 0.426 66 I N 5.119 125.709 120.570 0.032 0.000 2.315 66 I HA 0.579 4.749 4.170 -0.000 0.000 0.291 66 I C -0.218 175.916 176.117 0.029 0.000 1.006 66 I CA -0.140 61.128 61.300 -0.054 0.000 1.265 66 I CB 0.956 38.920 38.000 -0.060 0.000 1.387 66 I HN 0.809 nan 8.210 nan 0.000 0.475 67 F N 4.584 124.536 119.950 0.003 0.000 2.618 67 F HA 0.497 5.024 4.527 -0.000 0.000 0.332 67 F C -0.329 175.474 175.800 0.006 0.000 1.061 67 F CA -1.302 56.700 58.000 0.004 0.000 0.974 67 F CB 0.895 39.896 39.000 0.002 0.000 1.310 67 F HN 0.339 nan 8.300 nan 0.000 0.491 68 N N 1.557 120.458 118.700 0.334 0.000 2.439 68 N HA 0.026 4.766 4.740 -0.000 0.000 0.249 68 N C -1.309 174.435 175.510 0.389 0.000 1.003 68 N CA -0.239 52.950 53.050 0.230 0.000 0.942 68 N CB 0.491 39.060 38.487 0.136 0.000 1.115 68 N HN 0.727 nan 8.380 nan 0.000 0.505 69 D N 3.518 124.132 120.400 0.356 0.000 2.470 69 D HA 0.256 4.896 4.640 -0.000 0.000 0.226 69 D C 0.127 176.533 176.300 0.176 0.000 1.196 69 D CA 0.063 54.279 54.000 0.359 0.000 0.979 69 D CB 0.203 41.217 40.800 0.356 0.000 1.059 69 D HN 0.727 nan 8.370 nan 0.000 0.515 70 G N 1.737 110.622 108.800 0.142 0.000 3.212 70 G HA2 0.039 3.999 3.960 -0.000 0.000 0.188 70 G HA3 0.039 3.999 3.960 -0.000 0.000 0.188 70 G C 0.386 175.359 174.900 0.120 0.000 1.254 70 G CA -0.392 44.783 45.100 0.126 0.000 0.957 70 G HN 0.381 nan 8.290 nan 0.000 0.596 71 Y N 0.950 121.263 120.300 0.023 0.000 2.200 71 Y HA 0.007 4.557 4.550 0.000 0.000 0.290 71 Y C 2.737 178.636 175.900 -0.001 0.000 1.137 71 Y CA 2.463 60.569 58.100 0.010 0.000 1.163 71 Y CB -0.464 38.001 38.460 0.008 0.000 0.988 71 Y HN 0.421 nan 8.280 nan 0.000 0.518 72 G N 0.103 108.956 108.800 0.089 0.000 2.507 72 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.221 72 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.221 72 G C 0.458 175.289 174.900 -0.114 0.000 1.119 72 G CA 1.087 46.186 45.100 -0.001 0.000 0.751 72 G HN 0.200 nan 8.290 nan 0.000 0.574 73 V N 1.106 120.944 119.914 -0.127 0.000 2.583 73 V HA 0.382 4.502 4.120 -0.000 0.000 0.287 73 V C -0.074 175.910 176.094 -0.184 0.000 1.051 73 V CA -0.405 61.794 62.300 -0.167 0.000 1.010 73 V CB 1.418 33.138 31.823 -0.172 0.000 0.988 73 V HN 0.141 nan 8.190 nan 0.000 0.478 74 K N 2.067 122.365 120.400 -0.169 0.000 2.385 74 K HA 0.594 4.914 4.320 -0.000 0.000 0.248 74 K C -0.701 175.831 176.600 -0.113 0.000 0.955 74 K CA -0.596 55.602 56.287 -0.148 0.000 0.816 74 K CB 2.265 34.679 32.500 -0.142 0.000 1.250 74 K HN 0.553 nan 8.250 nan 0.000 0.434 75 S N 1.267 116.913 115.700 -0.089 0.000 2.437 75 S HA 0.377 4.847 4.470 -0.000 0.000 0.305 75 S C -0.865 173.703 174.600 -0.054 0.000 1.109 75 S CA -0.451 57.711 58.200 -0.063 0.000 1.099 75 S CB 0.538 63.712 63.200 -0.044 0.000 1.004 75 S HN 0.374 nan 8.310 nan 0.000 0.475 76 E N 2.240 122.411 120.200 -0.048 0.000 2.433 76 E HA 0.450 4.800 4.350 -0.000 0.000 0.273 76 E C -1.315 175.267 176.600 -0.030 0.000 0.950 76 E CA -0.809 55.567 56.400 -0.040 0.000 0.796 76 E CB 1.860 31.533 29.700 -0.046 0.000 1.330 76 E HN 0.411 nan 8.360 nan 0.000 0.455 77 K N 1.198 121.583 120.400 -0.025 0.000 2.483 77 K HA 0.479 4.799 4.320 -0.000 0.000 0.256 77 K C -1.203 175.386 176.600 -0.018 0.000 0.961 77 K CA -0.242 56.034 56.287 -0.019 0.000 0.873 77 K CB 0.574 33.065 32.500 -0.015 0.000 1.107 77 K HN 0.265 nan 8.250 nan 0.000 0.432 78 I N 4.017 124.577 120.570 -0.017 0.000 2.382 78 I HA 0.204 4.374 4.170 -0.000 0.000 0.286 78 I C -0.304 175.806 176.117 -0.011 0.000 1.002 78 I CA -0.043 61.248 61.300 -0.015 0.000 1.135 78 I CB 1.695 39.684 38.000 -0.018 0.000 1.288 78 I HN 0.753 nan 8.210 nan 0.000 0.448 79 D N 4.420 124.814 120.400 -0.010 0.000 3.059 79 D HA -0.282 4.358 4.640 -0.000 0.000 0.220 79 D C 0.166 176.462 176.300 -0.007 0.000 1.169 79 D CA 0.852 54.847 54.000 -0.008 0.000 0.902 79 D CB -0.874 39.922 40.800 -0.007 0.000 1.116 79 D HN 0.882 nan 8.370 nan 0.000 0.417 80 N N 0.138 118.833 118.700 -0.007 0.000 2.814 80 N HA -0.184 4.556 4.740 -0.000 0.000 0.247 80 N C -1.003 174.504 175.510 -0.005 0.000 1.089 80 N CA 1.181 54.227 53.050 -0.006 0.000 0.682 80 N CB -0.512 37.972 38.487 -0.005 0.000 0.970 80 N HN 0.461 nan 8.380 nan 0.000 0.554 81 E N 0.209 120.405 120.200 -0.006 0.000 2.314 81 E HA 0.320 4.670 4.350 -0.000 0.000 0.272 81 E C -0.900 175.696 176.600 -0.006 0.000 0.884 81 E CA -0.632 55.765 56.400 -0.005 0.000 0.753 81 E CB 1.051 30.749 29.700 -0.004 0.000 1.213 81 E HN 0.042 nan 8.360 nan 0.000 0.432 82 E N 1.729 121.927 120.200 -0.003 0.000 2.265 82 E HA 0.200 4.550 4.350 -0.000 0.000 0.272 82 E C -0.509 176.088 176.600 -0.006 0.000 1.067 82 E CA -0.089 56.309 56.400 -0.004 0.000 0.900 82 E CB 0.593 30.296 29.700 0.004 0.000 1.017 82 E HN 0.348 nan 8.360 nan 0.000 0.431 83 V N 0.861 120.764 119.914 -0.018 0.000 2.914 83 V HA 0.646 4.766 4.120 -0.000 0.000 0.314 83 V C -0.601 175.462 176.094 -0.052 0.000 1.084 83 V CA -1.173 61.110 62.300 -0.029 0.000 0.963 83 V CB 1.859 33.663 31.823 -0.032 0.000 1.025 83 V HN 0.302 nan 8.190 nan 0.000 0.432 84 L N 3.286 124.462 121.223 -0.079 0.000 2.365 84 L HA 0.660 5.000 4.340 -0.000 0.000 0.273 84 L C -0.491 176.286 176.870 -0.155 0.000 1.000 84 L CA -0.267 54.493 54.840 -0.133 0.000 0.819 84 L CB 1.833 43.770 42.059 -0.203 0.000 1.284 84 L HN 0.594 nan 8.230 nan 0.000 0.418 85 I N 4.954 125.430 120.570 -0.156 0.000 2.420 85 I HA 0.487 4.657 4.170 -0.000 0.000 0.282 85 I C -0.304 175.715 176.117 -0.163 0.000 1.019 85 I CA -0.236 60.979 61.300 -0.142 0.000 1.130 85 I CB 0.936 38.870 38.000 -0.109 0.000 1.262 85 I HN 0.581 nan 8.210 nan 0.000 0.454 86 M N 4.349 123.843 119.600 -0.176 0.000 2.658 86 M HA 0.637 5.117 4.480 -0.000 0.000 0.295 86 M C -0.625 175.614 176.300 -0.102 0.000 1.248 86 M CA -0.486 54.721 55.300 -0.155 0.000 0.843 86 M CB 2.068 34.533 32.600 -0.225 0.000 1.749 86 M HN 0.415 nan 8.290 nan 0.000 0.464 87 S N -0.223 115.439 115.700 -0.062 0.000 2.652 87 S HA 0.237 4.707 4.470 -0.000 0.000 0.270 87 S C 0.731 175.320 174.600 -0.018 0.000 1.243 87 S CA -0.051 58.132 58.200 -0.029 0.000 0.999 87 S CB 1.470 64.667 63.200 -0.004 0.000 0.973 87 S HN 0.883 nan 8.310 nan 0.000 0.544 88 E N 1.078 121.277 120.200 -0.000 0.000 2.171 88 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 88 E C 1.741 178.355 176.600 0.023 0.000 0.997 88 E CA 1.529 57.937 56.400 0.012 0.000 0.810 88 E CB -0.392 29.319 29.700 0.018 0.000 0.738 88 E HN 0.795 nan 8.360 nan 0.000 0.467 89 S N 1.038 116.752 115.700 0.023 0.000 2.407 89 S HA -0.182 4.288 4.470 -0.000 0.000 0.235 89 S C 1.274 175.899 174.600 0.041 0.000 1.036 89 S CA 1.420 59.638 58.200 0.031 0.000 1.013 89 S CB -0.147 63.071 63.200 0.030 0.000 0.820 89 S HN 0.347 nan 8.310 nan 0.000 0.476 90 D N 0.526 120.949 120.400 0.039 0.000 2.346 90 D HA 0.198 4.838 4.640 -0.000 0.000 0.206 90 D C 0.406 176.774 176.300 0.113 0.000 1.001 90 D CA 0.219 54.258 54.000 0.065 0.000 0.871 90 D CB 0.124 40.943 40.800 0.031 0.000 0.943 90 D HN 0.379 nan 8.370 nan 0.000 0.518 91 I N 1.854 122.476 120.570 0.087 0.000 2.416 91 I HA 0.040 4.210 4.170 -0.000 0.000 0.288 91 I C 1.447 177.618 176.117 0.090 0.000 1.051 91 I CA -0.167 61.204 61.300 0.118 0.000 1.375 91 I CB 1.388 39.437 38.000 0.082 0.000 1.407 91 I HN -0.222 nan 8.210 nan 0.000 0.516 92 L N 6.042 127.322 121.223 0.094 0.000 2.316 92 L HA 0.431 4.771 4.340 -0.000 0.000 0.207 92 L C 0.828 177.723 176.870 0.040 0.000 1.070 92 L CA 0.267 55.142 54.840 0.058 0.000 0.820 92 L CB -0.100 41.987 42.059 0.047 0.000 0.992 92 L HN 0.738 nan 8.230 nan 0.000 0.466 93 A N -0.281 122.564 122.820 0.042 0.000 2.581 93 A HA 0.738 5.058 4.320 -0.000 0.000 0.290 93 A C -1.607 175.996 177.584 0.032 0.000 1.119 93 A CA -0.444 51.610 52.037 0.028 0.000 0.670 93 A CB 1.260 20.268 19.000 0.015 0.000 1.280 93 A HN -0.017 nan 8.150 nan 0.000 0.425 94 I N 0.724 121.308 120.570 0.023 0.000 2.465 94 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 94 I C -0.795 175.330 176.117 0.014 0.000 1.014 94 I CA -1.040 60.273 61.300 0.023 0.000 1.093 94 I CB 2.100 40.113 38.000 0.022 0.000 1.267 94 I HN 0.330 nan 8.210 nan 0.000 0.431 95 V N 6.331 126.252 119.914 0.012 0.000 2.408 95 V HA 0.285 4.405 4.120 -0.000 0.000 0.267 95 V C 0.174 176.272 176.094 0.007 0.000 1.047 95 V CA -0.167 62.137 62.300 0.006 0.000 0.937 95 V CB 0.560 32.384 31.823 0.001 0.000 0.999 95 V HN 0.801 nan 8.190 nan 0.000 0.472 96 E N 3.291 123.494 120.200 0.005 0.000 2.698 96 E HA 0.845 5.195 4.350 -0.000 0.000 0.185 96 E C 0.353 176.955 176.600 0.003 0.000 0.702 96 E CA -0.466 55.937 56.400 0.005 0.000 1.104 96 E CB 0.709 30.413 29.700 0.006 0.000 1.831 96 E HN 0.905 nan 8.360 nan 0.000 0.370 97 A N 0.000 122.822 122.820 0.003 0.000 2.254 97 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 97 A CA 0.000 52.038 52.037 0.002 0.000 0.836 97 A CB 0.000 19.001 19.000 0.001 0.000 0.831 97 A HN 0.000 nan 8.150 nan 0.000 0.486