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 1d5h_1_B DATA FIRST_RESID 24 DATA SEQUENCE NYcNQMMKSR NLTKDRcKPV NTFVHESLAD VQAVcSQKNV AcKNGQTNcY DATA SEQUENCE QSYSTMSITD cRETGSSKYP NcAYKTTQAN KHIIVAcEGN PYVPVHFDAS DATA SEQUENCE V 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 24 N HA 0.000 nan 4.740 nan 0.000 0.220 24 N C 0.000 175.563 175.510 0.089 0.000 1.280 24 N CA 0.000 53.104 53.050 0.090 0.000 0.885 24 N CB 0.000 38.545 38.487 0.097 0.000 1.341 25 Y N 6.189 126.491 120.300 0.004 0.000 2.151 25 Y HA -0.411 nan 4.550 nan 0.000 0.284 25 Y C 0.893 176.767 175.900 -0.045 0.000 1.166 25 Y CA 3.516 61.599 58.100 -0.028 0.000 1.163 25 Y CB 0.349 38.795 38.460 -0.024 0.000 0.974 25 Y HN 0.293 8.721 8.280 0.247 0.000 0.511 26 c N -2.353 116.265 118.600 0.029 0.000 2.446 26 c HA -0.434 nan 4.570 nan 0.000 0.277 26 c C 2.076 176.053 174.090 -0.189 0.000 1.275 26 c CA 3.907 60.188 56.329 -0.081 0.000 1.727 26 c CB -1.818 40.750 42.510 0.097 0.000 2.010 26 c HN 0.009 8.538 8.230 0.221 -0.166 0.486 27 N N -0.913 117.776 118.700 -0.018 0.000 2.188 27 N HA -0.191 nan 4.740 nan 0.000 0.184 27 N C 2.390 177.865 175.510 -0.058 0.000 1.018 27 N CA 3.142 56.221 53.050 0.048 0.000 0.858 27 N CB -0.441 38.121 38.487 0.125 0.000 0.989 27 N HN -0.501 8.125 8.380 0.051 -0.216 0.426 28 Q N 0.299 120.022 119.800 -0.128 0.000 2.083 28 Q HA -0.202 nan 4.340 nan 0.000 0.198 28 Q C 2.175 178.023 176.000 -0.253 0.000 0.969 28 Q CA 3.000 58.706 55.803 -0.161 0.000 0.838 28 Q CB 0.230 28.876 28.738 -0.154 0.000 0.900 28 Q HN -0.245 7.937 8.270 -0.126 0.012 0.436 29 M N 0.999 120.325 119.600 -0.457 0.000 2.200 29 M HA -0.208 nan 4.480 nan 0.000 0.265 29 M C 2.149 178.294 176.300 -0.259 0.000 1.066 29 M CA 2.349 57.315 55.300 -0.558 0.000 1.127 29 M CB -0.093 31.780 32.600 -1.211 0.000 1.379 29 M HN 0.258 8.213 8.290 -0.557 0.000 0.420 30 M N -1.247 118.248 119.600 -0.175 0.000 2.159 30 M HA -0.396 nan 4.480 nan 0.000 0.263 30 M C 1.957 178.233 176.300 -0.041 0.000 1.063 30 M CA 3.044 58.297 55.300 -0.079 0.000 1.110 30 M CB -1.489 30.943 32.600 -0.281 0.000 1.374 30 M HN -0.024 8.112 8.290 -0.258 0.000 0.411 31 K N 0.019 120.387 120.400 -0.053 0.000 1.984 31 K HA -0.244 nan 4.320 nan 0.000 0.209 31 K C 3.221 179.804 176.600 -0.029 0.000 1.046 31 K CA 2.862 59.140 56.287 -0.016 0.000 0.934 31 K CB -0.457 32.033 32.500 -0.017 0.000 0.717 31 K HN -0.676 7.512 8.250 -0.088 0.009 0.438 32 S N 0.721 116.381 115.700 -0.067 0.000 2.374 32 S HA -0.269 nan 4.470 nan 0.000 0.227 32 S C 1.802 176.374 174.600 -0.047 0.000 1.037 32 S CA 3.212 61.371 58.200 -0.067 0.000 1.024 32 S CB -0.163 62.972 63.200 -0.109 0.000 0.861 32 S HN -0.149 8.103 8.310 -0.097 0.000 0.456 33 R N -2.006 118.470 120.500 -0.040 0.000 2.325 33 R HA 0.060 nan 4.340 nan 0.000 0.214 33 R C -0.465 175.839 176.300 0.006 0.000 0.961 33 R CA -1.567 54.532 56.100 -0.003 0.000 1.086 33 R CB -0.726 29.608 30.300 0.057 0.000 1.037 33 R HN -0.442 7.785 8.270 -0.056 0.010 0.493 34 N N -1.899 116.803 118.700 0.003 0.000 2.776 34 N HA -0.391 nan 4.740 nan 0.000 0.249 34 N C -0.595 174.923 175.510 0.013 0.000 1.111 34 N CA 1.231 54.288 53.050 0.011 0.000 0.711 34 N CB -1.184 37.306 38.487 0.005 0.000 1.065 34 N HN 0.112 8.285 8.380 -0.004 0.204 0.556 35 L N -5.403 115.830 121.223 0.017 0.000 2.357 35 L HA 0.103 nan 4.340 nan 0.000 0.211 35 L C 0.844 177.743 176.870 0.047 0.000 1.075 35 L CA 1.867 56.715 54.840 0.013 0.000 0.830 35 L CB 0.728 42.778 42.059 -0.014 0.000 0.996 35 L HN 0.201 8.441 8.230 0.016 0.000 0.467 36 T N -6.270 108.330 114.554 0.076 0.000 3.331 36 T HA 0.242 nan 4.350 nan 0.000 0.282 36 T C 0.479 175.290 174.700 0.185 0.000 1.010 36 T CA -0.586 61.604 62.100 0.150 0.000 0.928 36 T CB -0.714 68.284 68.868 0.217 0.000 1.154 36 T HN -0.570 7.703 8.240 0.055 0.000 0.516 37 K N 0.496 120.974 120.400 0.131 0.000 2.186 37 K HA -0.098 nan 4.320 nan 0.000 0.202 37 K C 0.065 176.799 176.600 0.223 0.000 1.052 37 K CA 2.936 59.310 56.287 0.146 0.000 0.965 37 K CB 0.619 33.165 32.500 0.078 0.000 0.746 37 K HN 0.237 8.482 8.250 0.086 0.056 0.457 38 D N -6.380 114.088 120.400 0.114 0.000 2.571 38 D HA 0.020 nan 4.640 nan 0.000 0.239 38 D C -0.879 175.176 176.300 -0.408 0.000 1.267 38 D CA -0.612 53.358 54.000 -0.051 0.000 0.823 38 D CB 0.080 40.848 40.800 -0.053 0.000 1.056 38 D HN -0.122 8.290 8.370 0.070 0.000 0.494 39 R N -2.329 118.011 120.500 -0.267 0.000 3.139 39 R HA -0.033 nan 4.340 nan 0.000 0.287 39 R C -2.779 173.565 176.300 0.075 0.000 0.978 39 R CA -0.309 55.609 56.100 -0.303 0.000 0.837 39 R CB 1.494 31.672 30.300 -0.204 0.000 1.330 39 R HN -0.789 7.538 8.270 0.096 0.000 0.527 40 c N 1.624 120.287 118.600 0.105 0.000 2.281 40 c HA 0.316 nan 4.570 nan 0.000 0.325 40 c C -0.751 173.415 174.090 0.127 0.000 1.282 40 c CA -1.454 54.979 56.329 0.174 0.000 1.640 40 c CB 0.570 43.160 42.510 0.134 0.000 2.288 40 c HN 0.202 8.451 8.230 0.033 0.000 0.507 41 K N 5.095 125.611 120.400 0.193 0.000 2.201 41 K HA 0.463 nan 4.320 nan 0.000 0.278 41 K C -1.260 175.460 176.600 0.200 0.000 1.027 41 K CA -2.874 53.497 56.287 0.139 0.000 0.909 41 K CB 1.339 33.899 32.500 0.100 0.000 1.062 41 K HN -0.116 8.308 8.250 0.290 0.000 0.465 42 P HA -0.201 nan 4.420 nan 0.000 0.215 42 P C -1.529 175.874 177.300 0.172 0.000 1.157 42 P CA 2.113 65.277 63.100 0.105 0.000 0.863 42 P CB 0.208 31.938 31.700 0.050 0.000 0.787 43 V N -5.840 114.149 119.914 0.125 0.000 2.888 43 V HA 0.285 nan 4.120 nan 0.000 0.309 43 V C -2.499 173.596 176.094 0.003 0.000 1.114 43 V CA -1.848 60.510 62.300 0.097 0.000 0.940 43 V CB 2.919 34.780 31.823 0.064 0.000 1.021 43 V HN -0.750 7.491 8.190 0.085 0.000 0.426 44 N N 5.441 124.100 118.700 -0.068 0.000 2.504 44 N HA 0.293 nan 4.740 nan 0.000 0.268 44 N C -2.623 172.712 175.510 -0.292 0.000 1.184 44 N CA 0.357 53.264 53.050 -0.239 0.000 0.875 44 N CB 4.159 42.422 38.487 -0.373 0.000 1.630 44 N HN 0.272 8.641 8.380 -0.018 0.000 0.486 45 T N 4.164 118.485 114.554 -0.389 0.000 2.829 45 T HA 0.573 nan 4.350 nan 0.000 0.280 45 T C -1.231 173.143 174.700 -0.543 0.000 0.999 45 T CA -0.286 61.635 62.100 -0.298 0.000 0.983 45 T CB 1.135 69.931 68.868 -0.120 0.000 0.968 45 T HN -0.082 7.898 8.240 -0.433 0.000 0.446 46 F N 6.403 126.279 119.950 -0.122 0.000 2.469 46 F HA 0.269 nan 4.527 nan 0.000 0.332 46 F C -1.279 174.362 175.800 -0.265 0.000 1.103 46 F CA -1.226 56.650 58.000 -0.208 0.000 0.979 46 F CB 3.489 42.431 39.000 -0.097 0.000 1.137 46 F HN 0.366 8.707 8.300 0.069 0.000 0.463 47 V N 3.163 123.012 119.914 -0.108 0.000 2.370 47 V HA 0.250 nan 4.120 nan 0.000 0.283 47 V C 0.512 176.489 176.094 -0.194 0.000 1.023 47 V CA -1.059 61.192 62.300 -0.083 0.000 0.857 47 V CB 0.391 32.260 31.823 0.077 0.000 0.985 47 V HN 0.403 8.542 8.190 -0.085 0.000 0.443 48 H N 8.497 127.613 119.070 0.077 0.000 2.672 48 H HA 0.195 nan 4.556 nan 0.000 0.262 48 H C -0.545 174.804 175.328 0.035 0.000 1.577 48 H CA -0.665 55.408 56.048 0.042 0.000 1.183 48 H CB -1.909 27.854 29.762 0.002 0.000 1.546 48 H HN 0.631 8.936 8.280 0.042 0.000 0.502 49 E N -1.200 119.054 120.200 0.090 0.000 2.378 49 E HA 0.258 nan 4.350 nan 0.000 0.265 49 E C -0.809 175.825 176.600 0.057 0.000 0.932 49 E CA -1.505 54.939 56.400 0.074 0.000 0.795 49 E CB 2.876 32.616 29.700 0.067 0.000 1.296 49 E HN -0.643 7.674 8.360 0.055 0.075 0.438 50 S N 0.919 116.647 115.700 0.046 0.000 2.573 50 S HA -0.008 nan 4.470 nan 0.000 0.277 50 S C 1.272 175.894 174.600 0.036 0.000 1.346 50 S CA -0.452 57.770 58.200 0.037 0.000 1.034 50 S CB 0.985 64.203 63.200 0.029 0.000 0.879 50 S HN 0.461 8.798 8.310 0.045 0.000 0.528 51 L N 2.884 124.126 121.223 0.031 0.000 2.017 51 L HA -0.264 nan 4.340 nan 0.000 0.208 51 L C 1.275 178.158 176.870 0.023 0.000 1.073 51 L CA 2.706 57.565 54.840 0.031 0.000 0.745 51 L CB -1.093 40.980 42.059 0.024 0.000 0.894 51 L HN 0.484 8.731 8.230 0.028 0.000 0.432 52 A N -2.565 120.265 122.820 0.017 0.000 1.902 52 A HA -0.312 nan 4.320 nan 0.000 0.217 52 A C 2.307 179.896 177.584 0.008 0.000 1.181 52 A CA 3.095 55.137 52.037 0.010 0.000 0.623 52 A CB -1.229 17.777 19.000 0.010 0.000 0.818 52 A HN 0.165 8.326 8.150 0.018 0.000 0.443 53 D N -1.920 118.489 120.400 0.016 0.000 2.178 53 D HA -0.193 nan 4.640 nan 0.000 0.201 53 D C 2.158 178.463 176.300 0.007 0.000 0.980 53 D CA 2.990 56.999 54.000 0.015 0.000 0.842 53 D CB -0.122 40.693 40.800 0.026 0.000 0.948 53 D HN -0.314 8.068 8.370 0.021 0.000 0.472 54 V N -1.027 118.898 119.914 0.018 0.000 2.488 54 V HA -0.215 nan 4.120 nan 0.000 0.246 54 V C 2.502 178.577 176.094 -0.031 0.000 1.046 54 V CA 3.332 65.641 62.300 0.014 0.000 1.053 54 V CB -0.259 31.612 31.823 0.079 0.000 0.679 54 V HN -0.570 7.638 8.190 0.029 0.000 0.458 55 Q N -0.541 119.243 119.800 -0.026 0.000 2.224 55 Q HA -0.291 nan 4.340 nan 0.000 0.203 55 Q C 2.479 178.428 176.000 -0.085 0.000 0.970 55 Q CA 2.807 58.575 55.803 -0.058 0.000 0.865 55 Q CB -0.330 28.388 28.738 -0.033 0.000 0.922 55 Q HN 0.030 8.297 8.270 -0.005 0.000 0.445 56 A N -0.427 122.355 122.820 -0.064 0.000 2.015 56 A HA -0.148 nan 4.320 nan 0.000 0.219 56 A C 1.722 179.227 177.584 -0.132 0.000 1.163 56 A CA 2.691 54.684 52.037 -0.073 0.000 0.646 56 A CB -0.634 18.346 19.000 -0.034 0.000 0.806 56 A HN -0.271 7.830 8.150 -0.040 0.025 0.448 57 V N -1.340 118.488 119.914 -0.143 0.000 2.469 57 V HA -0.383 nan 4.120 nan 0.000 0.251 57 V C 1.544 177.473 176.094 -0.275 0.000 1.064 57 V CA 3.696 65.885 62.300 -0.185 0.000 1.066 57 V CB -1.048 30.690 31.823 -0.140 0.000 0.667 57 V HN -0.435 7.537 8.190 -0.110 0.152 0.461 58 c N -2.722 115.673 118.600 -0.341 0.000 2.460 58 c HA -0.195 nan 4.570 nan 0.000 0.291 58 c C 0.334 173.955 174.090 -0.781 0.000 1.493 58 c CA 1.889 57.832 56.329 -0.644 0.000 1.748 58 c CB -2.499 39.722 42.510 -0.482 0.000 1.656 58 c HN -0.481 7.575 8.230 -0.255 0.020 0.576 59 S N -4.040 111.385 115.700 -0.458 0.000 2.780 59 S HA 0.221 nan 4.470 nan 0.000 0.248 59 S C -0.298 174.193 174.600 -0.182 0.000 1.036 59 S CA -0.535 57.497 58.200 -0.281 0.000 1.061 59 S CB 0.486 63.611 63.200 -0.125 0.000 1.037 59 S HN -0.204 7.714 8.310 -0.335 0.190 0.584 60 Q N 0.420 120.069 119.800 -0.251 0.000 3.065 60 Q HA 0.183 nan 4.340 nan 0.000 0.207 60 Q C -0.603 175.378 176.000 -0.031 0.000 1.165 60 Q CA -0.410 55.172 55.803 -0.369 0.000 0.371 60 Q CB 1.112 29.335 28.738 -0.858 0.000 5.665 60 Q HN -0.198 7.722 8.270 -0.324 0.156 0.313 61 K N 1.243 121.581 120.400 -0.103 0.000 2.336 61 K HA -0.077 nan 4.320 nan 0.000 0.290 61 K C -0.941 175.723 176.600 0.107 0.000 1.067 61 K CA -0.964 55.384 56.287 0.101 0.000 0.962 61 K CB -0.277 32.276 32.500 0.088 0.000 1.008 61 K HN -0.392 7.635 8.250 -0.371 0.000 0.467 62 N N 5.719 124.464 118.700 0.075 0.000 2.475 62 N HA 0.118 nan 4.740 nan 0.000 0.267 62 N C -0.995 174.380 175.510 -0.225 0.000 1.169 62 N CA 0.265 53.135 53.050 -0.301 0.000 0.947 62 N CB 0.563 38.939 38.487 -0.186 0.000 1.061 62 N HN -0.113 8.358 8.380 0.151 0.000 0.466 63 V N 1.092 120.823 119.914 -0.305 0.000 3.182 63 V HA 0.519 nan 4.120 nan 0.000 0.308 63 V C -2.367 173.614 176.094 -0.188 0.000 1.240 63 V CA -2.739 59.455 62.300 -0.177 0.000 1.063 63 V CB 4.381 36.133 31.823 -0.118 0.000 1.076 63 V HN 0.408 8.181 8.190 -0.501 0.116 0.446 64 A N -0.825 121.922 122.820 -0.121 0.000 2.351 64 A HA 0.515 nan 4.320 nan 0.000 0.257 64 A C -0.241 177.286 177.584 -0.094 0.000 1.087 64 A CA -0.501 51.476 52.037 -0.101 0.000 0.798 64 A CB 0.701 19.661 19.000 -0.068 0.000 1.033 64 A HN 0.158 8.250 8.150 -0.095 0.000 0.488 65 c N 0.172 118.721 118.600 -0.085 0.000 2.362 65 c HA 0.274 nan 4.570 nan 0.000 0.363 65 c C 1.738 175.795 174.090 -0.055 0.000 1.220 65 c CA -0.759 55.527 56.329 -0.071 0.000 2.379 65 c CB 1.582 44.050 42.510 -0.070 0.000 2.351 65 c HN 0.694 8.775 8.230 -0.079 0.101 0.582 66 K N 3.076 123.447 120.400 -0.048 0.000 2.020 66 K HA -0.434 nan 4.320 nan 0.000 0.212 66 K C 0.997 177.574 176.600 -0.039 0.000 1.050 66 K CA 3.146 59.410 56.287 -0.038 0.000 0.929 66 K CB -0.130 32.350 32.500 -0.034 0.000 0.714 66 K HN 0.353 8.800 8.250 -0.048 -0.226 0.443 67 N N -3.976 114.697 118.700 -0.046 0.000 2.609 67 N HA -0.108 nan 4.740 nan 0.000 0.190 67 N C 0.849 176.337 175.510 -0.037 0.000 1.157 67 N CA 0.024 53.049 53.050 -0.043 0.000 0.918 67 N CB -0.323 38.133 38.487 -0.052 0.000 0.978 67 N HN -0.185 8.162 8.380 -0.054 0.000 0.448 68 G N -2.946 105.831 108.800 -0.039 0.000 2.258 68 G HA2 -0.476 nan 3.960 nan 0.000 0.233 68 G HA3 -0.476 nan 3.960 nan 0.000 0.233 68 G C -0.327 174.551 174.900 -0.038 0.000 1.006 68 G CA -0.120 44.959 45.100 -0.035 0.000 0.620 68 G HN 0.089 8.148 8.290 -0.042 0.206 0.511 69 Q N 0.668 120.444 119.800 -0.040 0.000 2.432 69 Q HA 0.015 nan 4.340 nan 0.000 0.264 69 Q C -0.322 175.645 176.000 -0.055 0.000 1.035 69 Q CA 0.277 56.058 55.803 -0.036 0.000 0.908 69 Q CB 0.793 29.513 28.738 -0.030 0.000 1.280 69 Q HN -0.464 7.870 8.270 -0.041 -0.088 0.455 70 T N -3.271 111.250 114.554 -0.055 0.000 3.313 70 T HA 0.263 nan 4.350 nan 0.000 0.263 70 T C -0.441 174.182 174.700 -0.128 0.000 0.983 70 T CA -1.279 60.762 62.100 -0.099 0.000 0.963 70 T CB -1.193 67.625 68.868 -0.085 0.000 1.141 70 T HN 0.338 8.557 8.240 -0.035 0.000 0.526 71 N N -0.822 117.829 118.700 -0.083 0.000 2.380 71 N HA 0.121 nan 4.740 nan 0.000 0.255 71 N C -1.401 174.045 175.510 -0.107 0.000 1.158 71 N CA -1.318 51.726 53.050 -0.009 0.000 0.878 71 N CB -0.189 38.375 38.487 0.128 0.000 1.138 71 N HN -0.256 8.088 8.380 -0.059 0.000 0.509 72 c N -0.929 117.465 118.600 -0.343 0.000 2.399 72 c HA 0.816 nan 4.570 nan 0.000 0.348 72 c C -1.714 171.956 174.090 -0.699 0.000 1.183 72 c CA 0.044 56.190 56.329 -0.304 0.000 2.023 72 c CB 2.784 45.185 42.510 -0.182 0.000 2.361 72 c HN -0.589 7.320 8.230 -0.364 0.102 0.521 73 Y N -1.057 119.186 120.300 -0.094 0.000 2.479 73 Y HA 0.301 nan 4.550 nan 0.000 0.338 73 Y C -2.573 173.255 175.900 -0.120 0.000 1.055 73 Y CA -1.039 57.000 58.100 -0.101 0.000 1.023 73 Y CB 4.176 42.565 38.460 -0.118 0.000 1.287 73 Y HN 0.779 9.070 8.280 0.018 0.000 0.447 74 Q N 2.086 121.903 119.800 0.028 0.000 2.282 74 Q HA 0.636 nan 4.340 nan 0.000 0.260 74 Q C -0.970 175.013 176.000 -0.028 0.000 0.964 74 Q CA -2.806 52.997 55.803 -0.001 0.000 0.880 74 Q CB 3.775 32.505 28.738 -0.013 0.000 1.286 74 Q HN 0.861 9.039 8.270 0.032 0.111 0.445 75 S N 4.862 120.577 115.700 0.026 0.000 2.564 75 S HA 0.066 nan 4.470 nan 0.000 0.278 75 S C 1.474 176.190 174.600 0.194 0.000 1.333 75 S CA 0.032 58.243 58.200 0.019 0.000 1.048 75 S CB 0.710 63.945 63.200 0.058 0.000 0.900 75 S HN 0.363 8.712 8.310 0.066 0.000 0.505 76 Y N 4.537 124.930 120.300 0.156 0.000 2.181 76 Y HA -0.335 nan 4.550 nan 0.000 0.288 76 Y C 0.521 176.573 175.900 0.252 0.000 1.146 76 Y CA 2.233 60.429 58.100 0.159 0.000 1.164 76 Y CB -0.136 38.380 38.460 0.092 0.000 0.982 76 Y HN 0.329 8.830 8.280 -0.155 -0.314 0.515 77 S N -3.846 112.036 115.700 0.304 0.000 2.704 77 S HA 0.298 nan 4.470 nan 0.000 0.305 77 S C -1.264 173.206 174.600 -0.216 0.000 1.107 77 S CA -0.839 57.410 58.200 0.081 0.000 0.993 77 S CB 3.017 66.258 63.200 0.067 0.000 1.110 77 S HN -0.611 7.846 8.310 0.244 0.000 0.534 78 T N -4.719 109.590 114.554 -0.408 0.000 2.868 78 T HA 0.280 nan 4.350 nan 0.000 0.292 78 T C -0.932 173.686 174.700 -0.136 0.000 1.028 78 T CA -1.019 60.841 62.100 -0.401 0.000 1.059 78 T CB 0.819 69.491 68.868 -0.327 0.000 0.991 78 T HN 0.121 8.194 8.240 -0.278 0.000 0.531 79 M N 0.411 119.969 119.600 -0.070 0.000 2.644 79 M HA 0.299 nan 4.480 nan 0.000 0.304 79 M C -1.412 174.908 176.300 0.034 0.000 1.215 79 M CA -1.158 54.145 55.300 0.004 0.000 0.871 79 M CB 5.003 37.625 32.600 0.037 0.000 1.740 79 M HN 0.457 8.651 8.290 -0.076 0.051 0.464 80 S N 1.223 116.963 115.700 0.066 0.000 2.448 80 S HA 0.531 nan 4.470 nan 0.000 0.279 80 S C -1.273 173.442 174.600 0.190 0.000 1.195 80 S CA 0.183 58.442 58.200 0.099 0.000 1.051 80 S CB -0.031 63.222 63.200 0.089 0.000 0.948 80 S HN 0.292 9.002 8.310 0.069 -0.358 0.493 81 I N 1.743 122.421 120.570 0.179 0.000 3.095 81 I HA 1.027 nan 4.170 nan 0.000 0.310 81 I C -2.784 173.455 176.117 0.203 0.000 1.196 81 I CA -2.020 59.405 61.300 0.208 0.000 0.985 81 I CB 4.776 42.852 38.000 0.126 0.000 1.250 81 I HN 0.618 8.898 8.210 0.117 0.000 0.446 82 T N 0.659 115.349 114.554 0.226 0.000 2.879 82 T HA 0.466 nan 4.350 nan 0.000 0.290 82 T C -1.541 173.276 174.700 0.195 0.000 0.993 82 T CA -1.431 60.785 62.100 0.193 0.000 0.975 82 T CB 1.844 70.818 68.868 0.177 0.000 0.981 82 T HN 0.290 8.667 8.240 0.229 0.000 0.439 83 D N 7.944 128.428 120.400 0.140 0.000 2.225 83 D HA 0.615 nan 4.640 nan 0.000 0.248 83 D C -0.990 175.398 176.300 0.145 0.000 1.096 83 D CA 0.138 54.204 54.000 0.111 0.000 0.863 83 D CB 2.400 43.252 40.800 0.087 0.000 1.156 83 D HN 0.423 8.771 8.370 0.120 0.094 0.450 84 c N 3.808 122.483 118.600 0.124 0.000 2.281 84 c HA 0.601 nan 4.570 nan 0.000 0.325 84 c C -1.522 172.711 174.090 0.238 0.000 1.282 84 c CA -1.227 55.201 56.329 0.164 0.000 1.640 84 c CB 0.556 43.074 42.510 0.012 0.000 2.288 84 c HN 0.864 9.129 8.230 0.059 0.000 0.507 85 R N 4.168 124.863 120.500 0.324 0.000 2.513 85 R HA 0.438 nan 4.340 nan 0.000 0.301 85 R C -2.041 174.374 176.300 0.190 0.000 0.968 85 R CA -2.404 53.842 56.100 0.244 0.000 0.872 85 R CB 2.996 33.374 30.300 0.131 0.000 1.177 85 R HN 0.446 8.911 8.270 0.325 0.000 0.444 86 E N 7.506 127.723 120.200 0.029 0.000 2.414 86 E HA -0.035 nan 4.350 nan 0.000 0.263 86 E C -0.069 176.443 176.600 -0.147 0.000 1.000 86 E CA 0.931 57.144 56.400 -0.312 0.000 0.914 86 E CB 1.265 30.801 29.700 -0.274 0.000 0.948 86 E HN 0.199 8.624 8.360 0.108 0.000 0.444 87 T N 3.486 117.940 114.554 -0.166 0.000 2.770 87 T HA 0.155 nan 4.350 nan 0.000 0.281 87 T C 1.877 176.535 174.700 -0.071 0.000 0.981 87 T CA -1.575 60.479 62.100 -0.078 0.000 0.955 87 T CB 0.651 69.484 68.868 -0.059 0.000 1.060 87 T HN 0.174 8.259 8.240 -0.259 0.000 0.531 88 G N -1.573 107.203 108.800 -0.041 0.000 2.448 88 G HA2 -0.122 nan 3.960 nan 0.000 0.218 88 G HA3 -0.122 nan 3.960 nan 0.000 0.218 88 G C 0.051 174.930 174.900 -0.034 0.000 1.135 88 G CA 0.699 45.780 45.100 -0.031 0.000 0.784 88 G HN 0.397 8.669 8.290 -0.029 0.000 0.543 89 S N -0.866 114.811 115.700 -0.039 0.000 2.526 89 S HA 0.122 nan 4.470 nan 0.000 0.247 89 S C -0.998 173.573 174.600 -0.050 0.000 1.076 89 S CA -0.764 57.415 58.200 -0.035 0.000 1.105 89 S CB 0.189 63.373 63.200 -0.026 0.000 0.793 89 S HN -0.429 7.834 8.310 -0.041 0.023 0.458 90 S N 1.353 117.011 115.700 -0.069 0.000 2.475 90 S HA 0.108 nan 4.470 nan 0.000 0.298 90 S C -1.675 172.895 174.600 -0.050 0.000 1.119 90 S CA 0.017 58.163 58.200 -0.092 0.000 1.085 90 S CB 1.144 64.231 63.200 -0.188 0.000 1.028 90 S HN -0.525 7.668 8.310 -0.068 0.076 0.489 91 K N 7.489 127.876 120.400 -0.022 0.000 2.569 91 K HA 0.092 nan 4.320 nan 0.000 0.259 91 K C -1.881 174.757 176.600 0.063 0.000 0.932 91 K CA -0.185 56.118 56.287 0.027 0.000 0.833 91 K CB 2.543 35.053 32.500 0.017 0.000 1.340 91 K HN -0.286 7.945 8.250 -0.032 0.000 0.429 92 Y N 4.768 125.060 120.300 -0.013 0.000 2.936 92 Y HA -0.361 nan 4.550 nan 0.000 0.353 92 Y C 0.081 175.980 175.900 -0.002 0.000 1.268 92 Y CA 1.406 59.505 58.100 -0.001 0.000 1.434 92 Y CB -0.801 37.661 38.460 0.004 0.000 1.304 92 Y HN 0.449 8.863 8.280 0.224 0.000 0.674 93 P HA -0.437 nan 4.420 nan 0.000 0.238 93 P C -0.663 176.421 177.300 -0.360 0.000 1.121 93 P CA 2.416 65.039 63.100 -0.796 0.000 0.966 93 P CB -0.059 31.306 31.700 -0.559 0.000 0.749 94 N N -1.321 117.272 118.700 -0.179 0.000 3.229 94 N HA 0.159 nan 4.740 nan 0.000 0.275 94 N C -0.553 174.933 175.510 -0.040 0.000 1.225 94 N CA -0.895 52.103 53.050 -0.087 0.000 1.119 94 N CB -0.526 37.920 38.487 -0.068 0.000 1.392 94 N HN -0.331 7.884 8.380 -0.154 0.072 0.520 95 c N 1.334 119.936 118.600 0.003 0.000 2.657 95 c HA -0.049 nan 4.570 nan 0.000 0.420 95 c C -0.502 173.555 174.090 -0.055 0.000 1.323 95 c CA 0.135 56.455 56.329 -0.014 0.000 1.894 95 c CB -1.316 41.280 42.510 0.143 0.000 2.681 95 c HN -0.350 7.850 8.230 0.018 0.041 0.613 96 A N 4.073 126.737 122.820 -0.260 0.000 2.422 96 A HA 0.529 nan 4.320 nan 0.000 0.302 96 A C -2.650 174.677 177.584 -0.429 0.000 1.041 96 A CA -0.661 51.271 52.037 -0.174 0.000 0.708 96 A CB 2.973 21.917 19.000 -0.092 0.000 1.257 96 A HN 0.559 8.467 8.150 -0.405 0.000 0.414 97 Y N 0.955 121.279 120.300 0.040 0.000 2.570 97 Y HA 0.512 nan 4.550 nan 0.000 0.345 97 Y C -1.412 174.522 175.900 0.056 0.000 1.014 97 Y CA -1.281 56.850 58.100 0.052 0.000 1.063 97 Y CB 4.752 43.253 38.460 0.068 0.000 1.272 97 Y HN 0.064 8.717 8.280 0.231 -0.235 0.477 98 K N 1.844 122.372 120.400 0.214 0.000 2.235 98 K HA 0.389 nan 4.320 nan 0.000 0.266 98 K C -1.051 175.656 176.600 0.179 0.000 0.980 98 K CA -1.087 55.290 56.287 0.149 0.000 0.849 98 K CB 2.416 34.973 32.500 0.094 0.000 1.098 98 K HN 0.878 9.148 8.250 0.224 0.114 0.445 99 T N 7.558 122.206 114.554 0.157 0.000 2.799 99 T HA 0.370 nan 4.350 nan 0.000 0.286 99 T C -0.508 174.257 174.700 0.108 0.000 0.973 99 T CA -0.092 62.105 62.100 0.161 0.000 1.035 99 T CB 0.809 69.782 68.868 0.176 0.000 0.932 99 T HN 0.404 8.726 8.240 0.137 0.000 0.469 100 T N 9.245 123.862 114.554 0.105 0.000 2.930 100 T HA 0.306 nan 4.350 nan 0.000 0.313 100 T C -1.422 173.315 174.700 0.063 0.000 1.019 100 T CA -0.063 62.080 62.100 0.071 0.000 1.004 100 T CB 1.394 70.304 68.868 0.071 0.000 0.987 100 T HN 0.240 8.560 8.240 0.132 0.000 0.456 101 Q N 5.952 125.769 119.800 0.029 0.000 2.299 101 Q HA 0.674 nan 4.340 nan 0.000 0.246 101 Q C -1.247 174.766 176.000 0.021 0.000 0.935 101 Q CA -0.144 55.665 55.803 0.011 0.000 0.887 101 Q CB 1.513 30.223 28.738 -0.047 0.000 1.223 101 Q HN 0.467 8.747 8.270 0.017 0.000 0.439 102 A N 4.220 127.058 122.820 0.031 0.000 2.564 102 A HA 0.245 nan 4.320 nan 0.000 0.291 102 A C -2.929 174.673 177.584 0.031 0.000 1.102 102 A CA -0.125 51.930 52.037 0.030 0.000 0.660 102 A CB 3.432 22.458 19.000 0.042 0.000 1.283 102 A HN 0.903 9.079 8.150 0.044 0.000 0.430 103 N N -0.465 118.246 118.700 0.018 0.000 2.399 103 N HA 0.726 nan 4.740 nan 0.000 0.284 103 N C -1.590 173.914 175.510 -0.010 0.000 1.025 103 N CA -0.203 52.848 53.050 0.002 0.000 0.885 103 N CB 2.323 40.801 38.487 -0.015 0.000 1.339 103 N HN 0.186 8.576 8.380 0.017 0.000 0.487 104 K N 0.447 120.833 120.400 -0.022 0.000 2.615 104 K HA 0.225 nan 4.320 nan 0.000 0.291 104 K C -1.761 174.804 176.600 -0.059 0.000 1.017 104 K CA -1.457 54.813 56.287 -0.029 0.000 0.882 104 K CB 2.275 34.810 32.500 0.058 0.000 1.522 104 K HN 0.648 8.893 8.250 -0.008 0.000 0.412 105 H N 0.245 119.343 119.070 0.047 0.000 2.899 105 H HA 0.243 nan 4.556 nan 0.000 0.303 105 H C -0.113 175.233 175.328 0.031 0.000 1.042 105 H CA 1.062 57.133 56.048 0.040 0.000 1.479 105 H CB -0.678 29.106 29.762 0.037 0.000 1.493 105 H HN 0.371 8.767 8.280 0.194 0.000 0.534 106 I N -0.342 120.295 120.570 0.112 0.000 2.677 106 I HA 0.672 nan 4.170 nan 0.000 0.305 106 I C -1.726 174.392 176.117 0.002 0.000 0.988 106 I CA -1.083 60.252 61.300 0.059 0.000 1.260 106 I CB 1.754 39.779 38.000 0.041 0.000 1.410 106 I HN 0.106 8.370 8.210 0.091 0.000 0.523 107 I N 2.091 122.627 120.570 -0.056 0.000 2.468 107 I HA 0.577 nan 4.170 nan 0.000 0.285 107 I C -1.545 174.445 176.117 -0.211 0.000 1.039 107 I CA -0.896 60.349 61.300 -0.090 0.000 1.074 107 I CB 1.731 39.703 38.000 -0.045 0.000 1.228 107 I HN -0.183 8.003 8.210 -0.040 0.000 0.436 108 V N 1.602 121.371 119.914 -0.241 0.000 2.769 108 V HA 0.878 nan 4.120 nan 0.000 0.312 108 V C -1.927 174.090 176.094 -0.129 0.000 1.061 108 V CA -3.716 58.378 62.300 -0.343 0.000 0.931 108 V CB 3.340 34.861 31.823 -0.504 0.000 1.010 108 V HN 0.417 8.520 8.190 -0.145 0.000 0.433 109 A N 2.063 124.829 122.820 -0.090 0.000 2.310 109 A HA 0.763 nan 4.320 nan 0.000 0.299 109 A C -1.629 175.923 177.584 -0.052 0.000 1.147 109 A CA -1.927 50.103 52.037 -0.012 0.000 0.818 109 A CB 1.381 20.413 19.000 0.053 0.000 1.096 109 A HN 0.062 8.150 8.150 -0.103 0.000 0.495 110 c N 1.891 120.446 118.600 -0.076 0.000 2.667 110 c HA 0.760 nan 4.570 nan 0.000 0.323 110 c C -1.136 172.763 174.090 -0.319 0.000 1.214 110 c CA -0.919 55.199 56.329 -0.350 0.000 1.721 110 c CB 3.284 45.316 42.510 -0.795 0.000 2.275 110 c HN 0.682 8.922 8.230 0.017 0.000 0.491 111 E N -0.278 119.713 120.200 -0.348 0.000 2.396 111 E HA 0.170 nan 4.350 nan 0.000 0.280 111 E C -1.397 175.244 176.600 0.069 0.000 1.065 111 E CA -0.173 56.223 56.400 -0.006 0.000 0.831 111 E CB 3.568 33.286 29.700 0.029 0.000 1.272 111 E HN 0.540 8.644 8.360 -0.426 0.000 0.443 112 G N 1.274 110.187 108.800 0.187 0.000 2.660 112 G HA2 -0.309 nan 3.960 nan 0.000 0.215 112 G HA3 -0.309 nan 3.960 nan 0.000 0.215 112 G C -2.391 172.621 174.900 0.186 0.000 1.345 112 G CA -0.234 44.950 45.100 0.141 0.000 0.877 112 G HN 0.080 8.507 8.290 0.228 0.000 0.549 113 N N -0.487 118.275 118.700 0.103 0.000 2.572 113 N HA 0.362 nan 4.740 nan 0.000 0.287 113 N C -2.139 173.400 175.510 0.049 0.000 1.136 113 N CA -1.215 51.882 53.050 0.078 0.000 0.900 113 N CB 1.170 39.683 38.487 0.043 0.000 1.484 113 N HN 0.420 8.843 8.380 0.072 0.000 0.526 114 P HA -0.034 nan 4.420 nan 0.000 0.267 114 P C -2.005 175.365 177.300 0.115 0.000 1.200 114 P CA -0.072 63.067 63.100 0.064 0.000 0.772 114 P CB 0.985 32.706 31.700 0.035 0.000 0.855 115 Y N 2.141 122.418 120.300 -0.039 0.000 2.680 115 Y HA -0.185 nan 4.550 nan 0.000 0.356 115 Y C -0.900 174.959 175.900 -0.068 0.000 1.122 115 Y CA -0.092 57.977 58.100 -0.051 0.000 1.509 115 Y CB -0.572 37.843 38.460 -0.075 0.000 1.245 115 Y HN -0.016 8.387 8.280 0.205 0.000 0.513 116 V N 2.309 122.132 119.914 -0.152 0.000 3.126 116 V HA 0.624 nan 4.120 nan 0.000 0.314 116 V C -2.585 173.375 176.094 -0.224 0.000 1.138 116 V CA -4.856 57.346 62.300 -0.163 0.000 1.034 116 V CB 1.600 33.381 31.823 -0.070 0.000 1.075 116 V HN -0.259 7.859 8.190 -0.120 0.000 0.442 117 P HA 0.177 nan 4.420 nan 0.000 0.276 117 P C -1.236 175.999 177.300 -0.109 0.000 1.230 117 P CA 0.721 63.723 63.100 -0.164 0.000 0.776 117 P CB 0.113 31.721 31.700 -0.154 0.000 0.888 118 V N -3.023 116.813 119.914 -0.130 0.000 3.612 118 V HA 0.365 nan 4.120 nan 0.000 0.268 118 V C -0.212 175.623 176.094 -0.432 0.000 1.365 118 V CA 0.071 62.233 62.300 -0.229 0.000 1.044 118 V CB 1.156 32.843 31.823 -0.227 0.000 0.820 118 V HN 0.515 8.631 8.190 -0.122 0.000 0.444 119 H N -1.537 117.551 119.070 0.030 0.000 3.012 119 H HA 0.274 nan 4.556 nan 0.000 0.367 119 H C -2.273 173.100 175.328 0.075 0.000 1.211 119 H CA -1.076 55.028 56.048 0.093 0.000 1.139 119 H CB 4.299 34.080 29.762 0.031 0.000 1.838 119 H HN -0.717 7.556 8.280 -0.012 0.000 0.550 120 F N 1.124 121.131 119.950 0.096 0.000 2.308 120 F HA 0.053 nan 4.527 nan 0.000 0.370 120 F C -0.654 175.163 175.800 0.028 0.000 1.100 120 F CA -0.689 57.330 58.000 0.032 0.000 1.108 120 F CB 0.525 39.516 39.000 -0.014 0.000 1.293 120 F HN 0.379 8.979 8.300 0.500 0.000 0.478 121 D N 4.540 124.968 120.400 0.047 0.000 2.289 121 D HA 0.017 nan 4.640 nan 0.000 0.207 121 D C -0.961 175.356 176.300 0.030 0.000 0.966 121 D CA 1.120 55.134 54.000 0.022 0.000 0.868 121 D CB 1.884 42.667 40.800 -0.028 0.000 0.943 121 D HN 0.131 8.457 8.370 -0.073 0.000 0.514 122 A N -4.685 118.161 122.820 0.044 0.000 2.375 122 A HA 0.187 nan 4.320 nan 0.000 0.299 122 A C -2.772 174.858 177.584 0.076 0.000 1.044 122 A CA 0.135 52.204 52.037 0.054 0.000 0.585 122 A CB 1.287 20.302 19.000 0.026 0.000 1.438 122 A HN -0.721 7.450 8.150 0.034 0.000 0.574 123 S N -3.747 111.999 115.700 0.076 0.000 2.550 123 S HA 0.459 nan 4.470 nan 0.000 0.274 123 S C -1.140 173.513 174.600 0.089 0.000 1.110 123 S CA -0.354 57.902 58.200 0.093 0.000 1.013 123 S CB 0.808 64.071 63.200 0.105 0.000 1.152 123 S HN -0.099 8.249 8.310 0.063 0.000 0.450 124 V N 0.000 119.982 119.914 0.113 0.000 2.409 124 V HA 0.000 nan 4.120 nan 0.000 0.244 124 V CA 0.000 62.366 62.300 0.110 0.000 1.235 124 V CB 0.000 31.868 31.823 0.075 0.000 1.184 124 V HN 0.000 8.181 8.190 0.141 0.094 0.556