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 1yd4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKEKIRKKIL LAPEEPGVYI FKNKGVPIFI GKAKRLSNRL RSYLNPQTEK DATA SEQUENCE VFRIGEEADE LETIVVMNER EAFILEANLI KKYRPKYNV 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 K N 2.269 122.672 120.400 0.005 0.000 2.489 2 K HA -0.060 4.259 4.320 -0.000 0.000 0.278 2 K C 0.635 177.243 176.600 0.013 0.000 1.000 2 K CA 0.216 56.509 56.287 0.010 0.000 1.012 2 K CB 0.751 33.258 32.500 0.012 0.000 0.903 2 K HN 0.592 nan 8.250 nan 0.000 0.485 3 E N 3.914 124.120 120.200 0.010 0.000 2.118 3 E HA -0.236 4.113 4.350 -0.000 0.000 0.195 3 E C 1.489 178.093 176.600 0.006 0.000 0.992 3 E CA 1.896 58.302 56.400 0.009 0.000 0.804 3 E CB 0.079 29.783 29.700 0.007 0.000 0.741 3 E HN 0.592 nan 8.360 nan 0.000 0.458 4 K N -0.143 120.259 120.400 0.003 0.000 2.211 4 K HA -0.081 4.239 4.320 -0.000 0.000 0.203 4 K C 2.141 178.736 176.600 -0.007 0.000 1.050 4 K CA 1.527 57.812 56.287 -0.004 0.000 0.945 4 K CB -0.307 32.189 32.500 -0.007 0.000 0.732 4 K HN 0.198 nan 8.250 nan 0.000 0.451 5 I N 1.290 121.862 120.570 0.004 0.000 2.286 5 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 5 I C 2.939 179.063 176.117 0.011 0.000 1.104 5 I CA 0.820 62.124 61.300 0.006 0.000 1.397 5 I CB -0.234 37.798 38.000 0.053 0.000 1.072 5 I HN 0.201 nan 8.210 nan 0.000 0.417 6 R N 1.670 122.183 120.500 0.023 0.000 2.083 6 R HA -0.257 4.082 4.340 -0.000 0.000 0.237 6 R C 2.342 178.646 176.300 0.008 0.000 1.137 6 R CA 1.960 58.074 56.100 0.023 0.000 0.951 6 R CB -0.194 30.121 30.300 0.024 0.000 0.851 6 R HN 0.203 nan 8.270 nan 0.000 0.434 7 K N 0.648 121.048 120.400 0.001 0.000 2.026 7 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 7 K C 2.139 178.730 176.600 -0.015 0.000 1.048 7 K CA 2.016 58.300 56.287 -0.005 0.000 0.929 7 K CB -0.097 32.399 32.500 -0.006 0.000 0.713 7 K HN 0.034 nan 8.250 nan 0.000 0.439 8 K N 0.869 121.253 120.400 -0.026 0.000 2.063 8 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 8 K C 1.971 178.540 176.600 -0.052 0.000 1.048 8 K CA 1.528 57.788 56.287 -0.045 0.000 0.928 8 K CB -0.128 32.331 32.500 -0.068 0.000 0.713 8 K HN 0.189 nan 8.250 nan 0.000 0.442 9 I N 0.709 121.251 120.570 -0.046 0.000 2.163 9 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 9 I C 2.024 178.129 176.117 -0.019 0.000 1.085 9 I CA 1.259 62.535 61.300 -0.040 0.000 1.347 9 I CB -0.223 37.776 38.000 -0.003 0.000 1.044 9 I HN 0.188 nan 8.210 nan 0.000 0.408 10 L N -0.010 121.208 121.223 -0.008 0.000 2.201 10 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 10 L C 2.147 179.013 176.870 -0.007 0.000 1.105 10 L CA 0.926 55.764 54.840 -0.002 0.000 0.775 10 L CB -0.279 41.781 42.059 0.003 0.000 0.913 10 L HN 0.290 nan 8.230 nan 0.000 0.440 11 L N -0.404 120.811 121.223 -0.013 0.000 2.592 11 L HA 0.198 4.538 4.340 -0.000 0.000 0.227 11 L C 1.278 178.139 176.870 -0.015 0.000 1.127 11 L CA -0.577 54.255 54.840 -0.013 0.000 0.884 11 L CB -0.227 41.823 42.059 -0.015 0.000 1.065 11 L HN 0.102 nan 8.230 nan 0.000 0.457 12 A N 1.618 124.426 122.820 -0.021 0.000 2.462 12 A HA 0.342 4.662 4.320 -0.000 0.000 0.243 12 A C -2.060 175.518 177.584 -0.009 0.000 1.076 12 A CA -0.869 51.155 52.037 -0.023 0.000 0.773 12 A CB -0.417 18.561 19.000 -0.038 0.000 1.010 12 A HN -0.038 nan 8.150 nan 0.000 0.493 13 P HA 0.189 nan 4.420 nan 0.000 0.276 13 P C -0.682 176.624 177.300 0.011 0.000 1.252 13 P CA -0.350 62.752 63.100 0.004 0.000 0.802 13 P CB 0.536 32.240 31.700 0.005 0.000 1.035 14 E N 1.003 121.211 120.200 0.013 0.000 2.148 14 E HA 0.127 4.477 4.350 -0.000 0.000 0.308 14 E C -0.012 176.602 176.600 0.023 0.000 1.278 14 E CA 0.044 56.456 56.400 0.019 0.000 1.368 14 E CB -0.080 29.630 29.700 0.017 0.000 1.229 14 E HN 0.304 nan 8.360 nan 0.000 0.494 15 E N 1.492 121.709 120.200 0.028 0.000 2.383 15 E HA 0.311 4.661 4.350 -0.000 0.000 0.275 15 E C -2.584 174.042 176.600 0.043 0.000 0.918 15 E CA -2.376 54.042 56.400 0.031 0.000 0.764 15 E CB 1.847 31.561 29.700 0.024 0.000 1.252 15 E HN 0.053 nan 8.360 nan 0.000 0.449 16 P HA 0.310 nan 4.420 nan 0.000 0.272 16 P C -0.176 177.160 177.300 0.059 0.000 1.223 16 P CA 0.103 63.239 63.100 0.059 0.000 0.784 16 P CB 0.915 32.648 31.700 0.054 0.000 0.923 17 G N -0.185 108.661 108.800 0.077 0.000 2.349 17 G HA2 0.437 4.397 3.960 -0.000 0.000 0.294 17 G HA3 0.437 4.397 3.960 -0.000 0.000 0.294 17 G C -2.004 172.947 174.900 0.086 0.000 1.380 17 G CA -0.467 44.675 45.100 0.071 0.000 0.811 17 G HN 0.379 nan 8.290 nan 0.000 0.519 18 V N 0.598 120.545 119.914 0.054 0.000 2.680 18 V HA 0.749 4.869 4.120 -0.000 0.000 0.309 18 V C -0.880 175.233 176.094 0.032 0.000 1.052 18 V CA -0.707 61.589 62.300 -0.007 0.000 0.908 18 V CB 1.318 33.103 31.823 -0.062 0.000 1.001 18 V HN 0.963 nan 8.190 nan 0.000 0.431 19 Y N 2.803 123.066 120.300 -0.063 0.000 2.499 19 Y HA 0.917 5.467 4.550 -0.000 0.000 0.347 19 Y C -1.034 174.781 175.900 -0.141 0.000 0.987 19 Y CA -1.779 56.242 58.100 -0.132 0.000 1.044 19 Y CB 1.604 39.963 38.460 -0.167 0.000 1.245 19 Y HN 0.405 nan 8.280 nan 0.000 0.461 20 I N 3.910 124.434 120.570 -0.075 0.000 2.503 20 I HA 0.289 4.459 4.170 -0.000 0.000 0.282 20 I C -1.352 174.705 176.117 -0.101 0.000 1.059 20 I CA -0.335 60.908 61.300 -0.094 0.000 1.081 20 I CB 0.956 38.871 38.000 -0.143 0.000 1.210 20 I HN 0.499 nan 8.210 nan 0.000 0.450 21 F N 5.324 125.328 119.950 0.091 0.000 2.443 21 F HA 0.492 5.019 4.527 -0.000 0.000 0.353 21 F C 0.664 176.482 175.800 0.030 0.000 1.101 21 F CA 0.077 58.113 58.000 0.060 0.000 1.226 21 F CB 0.755 39.810 39.000 0.092 0.000 1.140 21 F HN 0.278 nan 8.300 nan 0.000 0.557 22 K N 1.771 122.267 120.400 0.159 0.000 2.435 22 K HA 0.440 4.760 4.320 -0.000 0.000 0.251 22 K C -1.402 175.244 176.600 0.077 0.000 0.954 22 K CA -1.290 55.038 56.287 0.068 0.000 0.820 22 K CB 2.210 34.698 32.500 -0.019 0.000 1.292 22 K HN 0.400 nan 8.250 nan 0.000 0.436 23 N N 1.330 120.061 118.700 0.051 0.000 2.430 23 N HA 0.196 4.936 4.740 -0.000 0.000 0.290 23 N C -1.428 174.093 175.510 0.017 0.000 1.063 23 N CA -0.528 52.546 53.050 0.040 0.000 0.883 23 N CB 0.876 39.394 38.487 0.052 0.000 1.465 23 N HN 0.603 nan 8.380 nan 0.000 0.493 24 K N 2.517 122.924 120.400 0.011 0.000 3.077 24 K HA -0.204 4.115 4.320 -0.000 0.000 0.264 24 K C 0.639 177.238 176.600 -0.003 0.000 1.008 24 K CA 0.879 57.169 56.287 0.004 0.000 0.740 24 K CB -1.636 30.868 32.500 0.006 0.000 1.273 24 K HN 1.030 nan 8.250 nan 0.000 0.477 25 G N -1.674 107.118 108.800 -0.012 0.000 2.179 25 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 25 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 25 G C 0.105 174.977 174.900 -0.047 0.000 0.977 25 G CA 0.143 45.227 45.100 -0.026 0.000 0.641 25 G HN 0.279 nan 8.290 nan 0.000 0.533 26 V N 1.927 121.819 119.914 -0.037 0.000 2.417 26 V HA 0.495 4.615 4.120 -0.000 0.000 0.291 26 V C -1.980 174.075 176.094 -0.066 0.000 1.024 26 V CA -1.826 60.446 62.300 -0.047 0.000 0.861 26 V CB 1.980 33.800 31.823 -0.006 0.000 0.985 26 V HN 0.057 nan 8.190 nan 0.000 0.436 27 P HA 0.178 nan 4.420 nan 0.000 0.267 27 P C 0.697 178.004 177.300 0.011 0.000 1.209 27 P CA 0.224 63.248 63.100 -0.127 0.000 0.763 27 P CB 0.413 31.917 31.700 -0.326 0.000 0.816 28 I N -0.098 120.545 120.570 0.122 0.000 4.035 28 I HA 0.455 4.625 4.170 -0.000 0.000 0.321 28 I C -0.140 176.224 176.117 0.413 0.000 1.289 28 I CA 0.334 61.765 61.300 0.218 0.000 1.236 28 I CB 0.301 38.462 38.000 0.269 0.000 1.076 28 I HN 0.057 nan 8.210 nan 0.000 0.418 29 F N 1.931 122.006 119.950 0.209 0.000 2.622 29 F HA 0.654 5.181 4.527 -0.000 0.000 0.318 29 F C -1.731 174.143 175.800 0.124 0.000 1.135 29 F CA -1.069 57.056 58.000 0.207 0.000 1.015 29 F CB 1.831 40.983 39.000 0.255 0.000 1.275 29 F HN -0.196 nan 8.300 nan 0.000 0.457 30 I N 4.871 124.956 120.570 -0.808 0.000 2.465 30 I HA 0.777 4.947 4.170 -0.000 0.000 0.291 30 I C 0.075 175.506 176.117 -1.143 0.000 1.014 30 I CA -0.683 60.179 61.300 -0.730 0.000 1.093 30 I CB 1.863 39.622 38.000 -0.402 0.000 1.267 30 I HN 0.758 nan 8.210 nan 0.000 0.431 31 G N 4.720 112.834 108.800 -1.142 0.000 2.766 31 G HA2 0.714 4.674 3.960 -0.000 0.000 0.288 31 G HA3 0.714 4.674 3.960 -0.000 0.000 0.288 31 G C -1.667 172.804 174.900 -0.714 0.000 1.408 31 G CA -0.666 43.887 45.100 -0.912 0.000 0.852 31 G HN 0.612 nan 8.290 nan 0.000 0.487 32 K N -1.689 118.597 120.400 -0.191 0.000 2.400 32 K HA 0.887 5.207 4.320 -0.000 0.000 0.246 32 K C -1.012 175.732 176.600 0.240 0.000 0.995 32 K CA -0.947 55.355 56.287 0.025 0.000 0.840 32 K CB 2.583 35.079 32.500 -0.007 0.000 1.293 32 K HN 1.067 nan 8.250 nan 0.000 0.445 33 A N 1.059 124.009 122.820 0.217 0.000 2.520 33 A HA 0.348 4.668 4.320 -0.000 0.000 0.298 33 A C -0.241 177.424 177.584 0.136 0.000 1.051 33 A CA -0.904 51.258 52.037 0.208 0.000 0.690 33 A CB 1.793 20.932 19.000 0.231 0.000 1.281 33 A HN 0.820 nan 8.150 nan 0.000 0.402 34 K N 0.171 120.640 120.400 0.115 0.000 2.103 34 K HA -0.002 4.318 4.320 -0.000 0.000 0.204 34 K C 0.119 176.762 176.600 0.072 0.000 1.052 34 K CA 1.079 57.417 56.287 0.085 0.000 0.945 34 K CB 0.053 32.598 32.500 0.074 0.000 0.722 34 K HN 0.577 nan 8.250 nan 0.000 0.443 35 R N 0.829 121.373 120.500 0.075 0.000 2.468 35 R HA 0.229 4.569 4.340 -0.000 0.000 0.302 35 R C 0.599 176.937 176.300 0.063 0.000 1.041 35 R CA -0.218 55.917 56.100 0.058 0.000 0.899 35 R CB 1.159 31.486 30.300 0.045 0.000 1.167 35 R HN -0.021 nan 8.270 nan 0.000 0.483 36 L N 0.918 122.176 121.223 0.058 0.000 2.043 36 L HA -0.305 4.035 4.340 -0.000 0.000 0.212 36 L C 2.301 179.176 176.870 0.009 0.000 1.075 36 L CA 2.098 56.964 54.840 0.043 0.000 0.752 36 L CB -0.449 41.629 42.059 0.030 0.000 0.891 36 L HN 0.702 nan 8.230 nan 0.000 0.432 37 S N 0.166 115.873 115.700 0.012 0.000 2.369 37 S HA -0.248 4.222 4.470 -0.000 0.000 0.225 37 S C 1.776 176.386 174.600 0.016 0.000 1.043 37 S CA 1.787 59.992 58.200 0.008 0.000 1.074 37 S CB -0.707 62.499 63.200 0.011 0.000 0.962 37 S HN 0.431 nan 8.310 nan 0.000 0.433 38 N N 1.713 120.430 118.700 0.028 0.000 2.106 38 N HA -0.024 4.716 4.740 -0.000 0.000 0.188 38 N C 1.904 177.441 175.510 0.044 0.000 1.029 38 N CA 1.503 54.573 53.050 0.033 0.000 0.848 38 N CB -0.616 37.893 38.487 0.038 0.000 1.007 38 N HN 0.428 nan 8.380 nan 0.000 0.423 39 R N 1.160 121.697 120.500 0.062 0.000 2.073 39 R HA 0.105 4.445 4.340 -0.000 0.000 0.234 39 R C 2.120 178.478 176.300 0.097 0.000 1.134 39 R CA 1.021 57.178 56.100 0.094 0.000 0.952 39 R CB -0.742 29.654 30.300 0.161 0.000 0.850 39 R HN 0.217 nan 8.270 nan 0.000 0.433 40 L N -0.177 121.051 121.223 0.008 0.000 2.141 40 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 40 L C 2.493 179.454 176.870 0.152 0.000 1.094 40 L CA 1.299 56.150 54.840 0.019 0.000 0.763 40 L CB -0.320 41.649 42.059 -0.151 0.000 0.908 40 L HN 0.180 nan 8.230 nan 0.000 0.437 41 R N -0.149 120.396 120.500 0.076 0.000 2.152 41 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 41 R C 2.577 178.913 176.300 0.060 0.000 1.117 41 R CA 1.411 57.549 56.100 0.063 0.000 0.981 41 R CB -0.322 29.997 30.300 0.032 0.000 0.870 41 R HN 0.462 nan 8.270 nan 0.000 0.451 42 S N -0.223 115.501 115.700 0.040 0.000 2.419 42 S HA -0.176 4.294 4.470 -0.000 0.000 0.233 42 S C 1.612 176.128 174.600 -0.140 0.000 1.016 42 S CA 0.869 59.030 58.200 -0.065 0.000 0.974 42 S CB -0.384 62.742 63.200 -0.124 0.000 0.786 42 S HN 0.350 nan 8.310 nan 0.000 0.492 43 Y N 1.737 122.020 120.300 -0.027 0.000 2.421 43 Y HA 0.204 4.754 4.550 -0.000 0.000 0.292 43 Y C 2.067 177.953 175.900 -0.023 0.000 1.136 43 Y CA 0.624 58.698 58.100 -0.043 0.000 1.255 43 Y CB -0.387 38.062 38.460 -0.018 0.000 0.991 43 Y HN 0.266 nan 8.280 nan 0.000 0.552 44 L N -0.506 120.780 121.223 0.105 0.000 2.313 44 L HA -0.069 4.270 4.340 -0.000 0.000 0.214 44 L C 0.095 176.989 176.870 0.040 0.000 1.119 44 L CA 0.733 55.616 54.840 0.071 0.000 0.809 44 L CB -0.167 41.926 42.059 0.057 0.000 0.933 44 L HN 0.146 nan 8.230 nan 0.000 0.449 45 N N 0.266 118.970 118.700 0.006 0.000 2.804 45 N HA 0.263 5.002 4.740 -0.000 0.000 0.251 45 N C -2.551 172.931 175.510 -0.047 0.000 1.250 45 N CA -1.120 51.922 53.050 -0.014 0.000 0.820 45 N CB 1.113 39.587 38.487 -0.021 0.000 1.156 45 N HN -0.100 nan 8.380 nan 0.000 0.512 46 P HA 0.130 nan 4.420 nan 0.000 0.271 46 P C 0.680 177.928 177.300 -0.086 0.000 1.233 46 P CA -0.060 62.999 63.100 -0.069 0.000 0.764 46 P CB 1.019 32.738 31.700 0.031 0.000 0.825 47 Q N 0.706 120.435 119.800 -0.118 0.000 2.432 47 Q HA 0.047 4.387 4.340 -0.000 0.000 0.205 47 Q C 0.800 176.747 176.000 -0.089 0.000 0.945 47 Q CA 0.940 56.685 55.803 -0.096 0.000 0.924 47 Q CB 0.080 28.761 28.738 -0.095 0.000 1.016 47 Q HN 0.605 nan 8.270 nan 0.000 0.503 48 T N -3.859 110.635 114.554 -0.099 0.000 2.864 48 T HA 0.337 4.686 4.350 -0.000 0.000 0.299 48 T C 0.744 175.409 174.700 -0.058 0.000 1.166 48 T CA -0.798 61.254 62.100 -0.079 0.000 1.007 48 T CB 1.923 70.739 68.868 -0.087 0.000 1.219 48 T HN -0.234 nan 8.240 nan 0.000 0.506 49 E N 0.687 120.866 120.200 -0.036 0.000 2.110 49 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 49 E C 1.798 178.395 176.600 -0.005 0.000 0.988 49 E CA 1.182 57.589 56.400 0.013 0.000 0.804 49 E CB -0.109 29.598 29.700 0.012 0.000 0.745 49 E HN 0.761 nan 8.360 nan 0.000 0.458 50 K N 0.999 121.351 120.400 -0.080 0.000 2.057 50 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 50 K C 2.148 178.547 176.600 -0.334 0.000 1.049 50 K CA 1.094 57.264 56.287 -0.196 0.000 0.931 50 K CB 0.055 32.467 32.500 -0.146 0.000 0.714 50 K HN -0.088 nan 8.250 nan 0.000 0.440 51 V N 1.156 120.912 119.914 -0.263 0.000 2.407 51 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 51 V C 2.039 178.018 176.094 -0.192 0.000 1.055 51 V CA 1.814 63.933 62.300 -0.301 0.000 1.049 51 V CB -0.628 30.973 31.823 -0.370 0.000 0.662 51 V HN 0.345 nan 8.190 nan 0.000 0.455 52 F N 1.482 121.294 119.950 -0.230 0.000 2.069 52 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 52 F C 2.577 178.254 175.800 -0.205 0.000 1.113 52 F CA 1.868 59.764 58.000 -0.174 0.000 1.214 52 F CB -0.376 38.548 39.000 -0.126 0.000 0.978 52 F HN -0.010 nan 8.300 nan 0.000 0.474 53 R N 0.260 120.554 120.500 -0.344 0.000 2.083 53 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 53 R C 2.313 178.270 176.300 -0.572 0.000 1.137 53 R CA 2.103 57.934 56.100 -0.449 0.000 0.951 53 R CB -0.759 29.338 30.300 -0.340 0.000 0.851 53 R HN 0.366 nan 8.270 nan 0.000 0.434 54 I N 0.099 120.224 120.570 -0.741 0.000 2.163 54 I HA -0.223 3.947 4.170 -0.000 0.000 0.243 54 I C 2.532 178.286 176.117 -0.606 0.000 1.085 54 I CA 1.699 62.565 61.300 -0.723 0.000 1.347 54 I CB -0.614 36.906 38.000 -0.799 0.000 1.044 54 I HN 0.338 nan 8.210 nan 0.000 0.408 55 G N -0.248 108.212 108.800 -0.565 0.000 2.484 55 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 55 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 55 G C 1.552 176.269 174.900 -0.305 0.000 1.130 55 G CA 0.359 45.209 45.100 -0.416 0.000 0.784 55 G HN 0.265 nan 8.290 nan 0.000 0.543 56 E N 0.206 120.148 120.200 -0.431 0.000 2.190 56 E HA -0.013 4.337 4.350 -0.000 0.000 0.191 56 E C 2.105 178.584 176.600 -0.202 0.000 0.978 56 E CA 0.496 56.674 56.400 -0.371 0.000 0.839 56 E CB -0.027 29.299 29.700 -0.623 0.000 0.787 56 E HN 0.656 nan 8.360 nan 0.000 0.473 57 E N 0.773 120.872 120.200 -0.168 0.000 2.230 57 E HA 0.054 4.404 4.350 -0.000 0.000 0.192 57 E C 0.346 176.948 176.600 0.003 0.000 0.987 57 E CA 0.155 56.529 56.400 -0.043 0.000 0.841 57 E CB 0.214 29.948 29.700 0.056 0.000 0.783 57 E HN 0.062 nan 8.360 nan 0.000 0.481 58 A N 1.862 124.683 122.820 0.001 0.000 2.511 58 A HA -0.009 4.310 4.320 -0.000 0.000 0.242 58 A C 0.274 177.896 177.584 0.063 0.000 1.069 58 A CA 0.353 52.445 52.037 0.092 0.000 0.763 58 A CB 0.223 19.361 19.000 0.231 0.000 1.001 58 A HN 0.408 nan 8.150 nan 0.000 0.498 59 D N 0.478 120.913 120.400 0.058 0.000 2.398 59 D HA 0.135 4.775 4.640 -0.000 0.000 0.210 59 D C 0.275 176.592 176.300 0.029 0.000 1.094 59 D CA 0.289 54.310 54.000 0.034 0.000 0.839 59 D CB 0.276 41.088 40.800 0.019 0.000 0.963 59 D HN 0.662 nan 8.370 nan 0.000 0.506 60 E N -0.472 119.753 120.200 0.041 0.000 2.375 60 E HA 0.454 4.804 4.350 -0.000 0.000 0.280 60 E C -2.174 174.409 176.600 -0.029 0.000 0.972 60 E CA -1.033 55.367 56.400 -0.001 0.000 0.782 60 E CB 1.815 31.505 29.700 -0.017 0.000 1.229 60 E HN 0.023 nan 8.360 nan 0.000 0.439 61 L N 2.632 123.786 121.223 -0.115 0.000 2.406 61 L HA 0.511 4.851 4.340 -0.000 0.000 0.272 61 L C -1.433 175.313 176.870 -0.207 0.000 0.980 61 L CA -0.110 54.559 54.840 -0.285 0.000 0.831 61 L CB 1.701 43.498 42.059 -0.436 0.000 1.253 61 L HN 0.556 nan 8.230 nan 0.000 0.406 62 E N 2.545 122.628 120.200 -0.195 0.000 2.191 62 E HA 0.646 4.995 4.350 -0.000 0.000 0.274 62 E C -0.834 175.697 176.600 -0.115 0.000 0.948 62 E CA -0.680 55.643 56.400 -0.129 0.000 0.802 62 E CB 1.739 31.377 29.700 -0.104 0.000 1.137 62 E HN 0.688 nan 8.360 nan 0.000 0.397 63 T N -0.358 114.150 114.554 -0.077 0.000 2.863 63 T HA 0.672 5.022 4.350 -0.000 0.000 0.285 63 T C -0.243 174.445 174.700 -0.021 0.000 1.009 63 T CA -0.779 61.299 62.100 -0.036 0.000 0.989 63 T CB 0.700 69.546 68.868 -0.037 0.000 1.004 63 T HN 0.301 nan 8.240 nan 0.000 0.455 64 I N 2.584 123.152 120.570 -0.002 0.000 2.410 64 I HA 0.359 4.528 4.170 -0.000 0.000 0.286 64 I C -0.364 175.760 176.117 0.013 0.000 1.009 64 I CA -1.310 59.989 61.300 -0.001 0.000 1.111 64 I CB 2.059 40.056 38.000 -0.005 0.000 1.262 64 I HN 0.431 nan 8.210 nan 0.000 0.443 65 V N 6.995 126.916 119.914 0.011 0.000 2.555 65 V HA 0.282 4.402 4.120 -0.000 0.000 0.286 65 V C 0.394 176.499 176.094 0.018 0.000 1.044 65 V CA -0.330 61.981 62.300 0.018 0.000 1.026 65 V CB 1.398 33.228 31.823 0.012 0.000 0.981 65 V HN 0.566 nan 8.190 nan 0.000 0.480 66 V N 3.486 123.415 119.914 0.025 0.000 3.158 66 V HA 0.505 4.624 4.120 -0.000 0.000 0.315 66 V C 0.796 176.905 176.094 0.026 0.000 1.148 66 V CA -0.861 61.453 62.300 0.025 0.000 1.042 66 V CB 2.025 33.866 31.823 0.030 0.000 1.101 66 V HN 0.687 nan 8.190 nan 0.000 0.448 67 M N 1.526 121.141 119.600 0.024 0.000 2.175 67 M HA 0.099 4.579 4.480 -0.000 0.000 0.264 67 M C 0.468 176.783 176.300 0.026 0.000 1.063 67 M CA 2.049 57.362 55.300 0.022 0.000 1.119 67 M CB -0.452 32.160 32.600 0.019 0.000 1.377 67 M HN 1.053 nan 8.290 nan 0.000 0.415 68 N N -1.940 116.780 118.700 0.032 0.000 3.261 68 N HA 0.107 4.846 4.740 -0.000 0.000 0.248 68 N C -0.546 174.993 175.510 0.049 0.000 1.498 68 N CA -0.712 52.359 53.050 0.035 0.000 0.884 68 N CB 0.461 38.965 38.487 0.027 0.000 1.428 68 N HN -0.110 nan 8.380 nan 0.000 0.517 69 E N -0.445 119.786 120.200 0.052 0.000 2.204 69 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 69 E C 1.103 177.761 176.600 0.096 0.000 0.989 69 E CA 0.802 57.246 56.400 0.074 0.000 0.824 69 E CB -0.032 29.706 29.700 0.063 0.000 0.756 69 E HN 0.377 nan 8.360 nan 0.000 0.477 70 R N 0.739 121.277 120.500 0.062 0.000 2.066 70 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 70 R C 2.313 178.680 176.300 0.112 0.000 1.131 70 R CA 1.245 57.384 56.100 0.064 0.000 0.955 70 R CB -0.179 30.133 30.300 0.021 0.000 0.851 70 R HN 0.178 nan 8.270 nan 0.000 0.432 71 E N 0.728 120.976 120.200 0.079 0.000 2.077 71 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 71 E C 1.981 178.630 176.600 0.083 0.000 0.989 71 E CA 1.138 57.582 56.400 0.073 0.000 0.800 71 E CB -0.028 29.700 29.700 0.046 0.000 0.746 71 E HN 0.370 nan 8.360 nan 0.000 0.452 72 A N 0.595 123.468 122.820 0.089 0.000 1.908 72 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 72 A C 1.980 179.612 177.584 0.079 0.000 1.181 72 A CA 1.388 53.469 52.037 0.073 0.000 0.627 72 A CB -0.909 18.141 19.000 0.083 0.000 0.818 72 A HN 0.494 nan 8.150 nan 0.000 0.445 73 F N 0.092 120.043 119.950 0.002 0.000 2.046 73 F HA -0.176 4.351 4.527 -0.001 0.000 0.297 73 F C 2.028 177.822 175.800 -0.010 0.000 1.123 73 F CA 2.106 60.105 58.000 -0.002 0.000 1.199 73 F CB -0.194 38.809 39.000 0.004 0.000 0.972 73 F HN 0.252 nan 8.300 nan 0.000 0.474 74 I N -0.646 120.041 120.570 0.194 0.000 2.353 74 I HA -0.199 3.970 4.170 -0.000 0.000 0.248 74 I C 2.153 178.258 176.117 -0.020 0.000 1.119 74 I CA 0.903 62.256 61.300 0.087 0.000 1.417 74 I CB -0.199 37.887 38.000 0.143 0.000 1.078 74 I HN 0.290 nan 8.210 nan 0.000 0.421 75 L N 1.090 122.307 121.223 -0.010 0.000 2.017 75 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 75 L C 2.424 179.248 176.870 -0.076 0.000 1.073 75 L CA 2.036 56.858 54.840 -0.030 0.000 0.745 75 L CB -0.916 41.135 42.059 -0.013 0.000 0.894 75 L HN 0.331 nan 8.230 nan 0.000 0.432 76 E N -0.404 119.725 120.200 -0.120 0.000 2.038 76 E HA -0.278 4.071 4.350 -0.000 0.000 0.195 76 E C 2.056 178.536 176.600 -0.201 0.000 1.000 76 E CA 1.404 57.695 56.400 -0.181 0.000 0.803 76 E CB -0.195 29.370 29.700 -0.226 0.000 0.750 76 E HN 0.605 nan 8.360 nan 0.000 0.448 77 A N 1.407 124.074 122.820 -0.254 0.000 1.883 77 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 77 A C 1.950 179.454 177.584 -0.133 0.000 1.186 77 A CA 1.886 53.786 52.037 -0.228 0.000 0.624 77 A CB -0.721 18.116 19.000 -0.272 0.000 0.822 77 A HN 0.288 nan 8.150 nan 0.000 0.444 78 N N 0.078 118.718 118.700 -0.101 0.000 2.120 78 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 78 N C 1.651 177.116 175.510 -0.075 0.000 1.024 78 N CA 1.395 54.401 53.050 -0.074 0.000 0.852 78 N CB -0.502 37.955 38.487 -0.051 0.000 1.003 78 N HN 0.519 nan 8.380 nan 0.000 0.424 79 L N 0.407 121.601 121.223 -0.049 0.000 2.093 79 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 79 L C 2.097 178.991 176.870 0.040 0.000 1.085 79 L CA 0.699 55.558 54.840 0.032 0.000 0.755 79 L CB -0.341 41.758 42.059 0.067 0.000 0.904 79 L HN 0.107 nan 8.230 nan 0.000 0.435 80 I N -0.080 120.462 120.570 -0.047 0.000 2.179 80 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 80 I C 2.564 178.651 176.117 -0.049 0.000 1.088 80 I CA 1.460 62.725 61.300 -0.059 0.000 1.357 80 I CB -0.267 37.660 38.000 -0.121 0.000 1.051 80 I HN 0.194 nan 8.210 nan 0.000 0.409 81 K N 0.544 120.899 120.400 -0.074 0.000 2.097 81 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 81 K C 2.224 178.757 176.600 -0.111 0.000 1.049 81 K CA 1.270 57.510 56.287 -0.079 0.000 0.933 81 K CB -0.120 32.333 32.500 -0.078 0.000 0.717 81 K HN 0.214 nan 8.250 nan 0.000 0.442 82 K N -0.047 120.248 120.400 -0.175 0.000 2.062 82 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 82 K C 1.532 177.899 176.600 -0.388 0.000 1.051 82 K CA 1.426 57.509 56.287 -0.340 0.000 0.941 82 K CB 0.104 32.277 32.500 -0.545 0.000 0.719 82 K HN 0.191 nan 8.250 nan 0.000 0.440 83 Y N 0.024 120.295 120.300 -0.050 0.000 2.507 83 Y HA 0.200 4.750 4.550 -0.000 0.000 0.263 83 Y C 0.035 175.911 175.900 -0.041 0.000 1.093 83 Y CA -0.565 57.509 58.100 -0.043 0.000 1.285 83 Y CB 0.660 39.092 38.460 -0.046 0.000 1.115 83 Y HN -0.109 nan 8.280 nan 0.000 0.533 84 R N 0.194 120.736 120.500 0.070 0.000 3.092 84 R HA -0.161 4.179 4.340 -0.000 0.000 0.245 84 R C -2.939 173.387 176.300 0.044 0.000 0.881 84 R CA 0.018 56.137 56.100 0.032 0.000 0.614 84 R CB -2.377 27.928 30.300 0.009 0.000 1.128 84 R HN 0.277 nan 8.270 nan 0.000 0.483 85 P HA 0.074 nan 4.420 nan 0.000 0.269 85 P C 1.073 178.394 177.300 0.034 0.000 1.209 85 P CA -0.359 62.772 63.100 0.052 0.000 0.776 85 P CB 0.724 32.458 31.700 0.056 0.000 0.876 86 K N 1.239 121.620 120.400 -0.032 0.000 2.071 86 K HA -0.235 4.085 4.320 -0.000 0.000 0.217 86 K C 1.171 177.664 176.600 -0.179 0.000 1.054 86 K CA 2.034 58.204 56.287 -0.195 0.000 0.937 86 K CB -0.410 31.801 32.500 -0.483 0.000 0.719 86 K HN 0.522 nan 8.250 nan 0.000 0.454 87 Y N 0.116 120.520 120.300 0.172 0.000 2.466 87 Y HA 0.103 4.653 4.550 -0.000 0.000 0.272 87 Y C 0.028 176.135 175.900 0.346 0.000 1.169 87 Y CA -0.255 57.983 58.100 0.231 0.000 1.285 87 Y CB -0.054 38.541 38.460 0.225 0.000 1.078 87 Y HN 0.018 nan 8.280 nan 0.000 0.523 88 N N -0.082 118.825 118.700 0.346 0.000 2.499 88 N HA 0.367 5.107 4.740 -0.000 0.000 0.281 88 N C -0.330 175.264 175.510 0.140 0.000 1.098 88 N CA -0.388 52.793 53.050 0.219 0.000 0.979 88 N CB 1.566 40.063 38.487 0.016 0.000 1.121 88 N HN -0.028 nan 8.380 nan 0.000 0.466 89 V N 0.000 119.992 119.914 0.130 0.000 2.409 89 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 89 V CA 0.000 62.351 62.300 0.085 0.000 1.235 89 V CB 0.000 31.878 31.823 0.092 0.000 1.184 89 V HN 0.000 nan 8.190 nan 0.000 0.556