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 1cjr_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 0.000 175.569 175.510 0.098 0.000 1.280 24 N CA 0.000 53.105 53.050 0.092 0.000 0.885 24 N CB 0.000 38.556 38.487 0.115 0.000 1.341 25 Y N 0.651 120.946 120.300 -0.008 0.000 2.151 25 Y HA -0.327 nan 4.550 nan 0.000 0.284 25 Y C 1.149 176.999 175.900 -0.083 0.000 1.166 25 Y CA 4.170 62.238 58.100 -0.053 0.000 1.163 25 Y CB 0.107 38.539 38.460 -0.046 0.000 0.974 25 Y HN 0.248 8.672 8.280 0.240 0.000 0.511 26 c N -2.156 116.519 118.600 0.126 0.000 2.450 26 c HA -0.372 nan 4.570 nan 0.000 0.279 26 c C 2.092 176.117 174.090 -0.108 0.000 1.335 26 c CA 3.523 59.859 56.329 0.011 0.000 1.749 26 c CB -1.845 40.792 42.510 0.211 0.000 1.963 26 c HN 0.121 8.560 8.230 0.255 -0.056 0.501 27 N N 0.244 118.966 118.700 0.036 0.000 2.142 27 N HA -0.219 nan 4.740 nan 0.000 0.186 27 N C 2.181 177.659 175.510 -0.054 0.000 1.023 27 N CA 3.125 56.220 53.050 0.075 0.000 0.852 27 N CB -0.732 37.831 38.487 0.126 0.000 0.998 27 N HN 0.107 8.908 8.380 0.107 -0.358 0.424 28 Q N 1.085 120.813 119.800 -0.119 0.000 2.016 28 Q HA -0.176 nan 4.340 nan 0.000 0.200 28 Q C 2.339 178.165 176.000 -0.290 0.000 0.978 28 Q CA 2.775 58.475 55.803 -0.173 0.000 0.833 28 Q CB -0.312 28.328 28.738 -0.164 0.000 0.895 28 Q HN 0.069 8.272 8.270 -0.086 0.016 0.427 29 M N -0.095 119.186 119.600 -0.531 0.000 2.175 29 M HA -0.254 nan 4.480 nan 0.000 0.264 29 M C 2.545 178.650 176.300 -0.325 0.000 1.063 29 M CA 2.439 57.336 55.300 -0.672 0.000 1.119 29 M CB -0.453 31.265 32.600 -1.469 0.000 1.377 29 M HN 0.442 8.264 8.290 -0.595 0.111 0.415 30 M N -1.497 117.970 119.600 -0.223 0.000 2.229 30 M HA -0.350 nan 4.480 nan 0.000 0.264 30 M C 2.099 178.361 176.300 -0.063 0.000 1.063 30 M CA 2.644 57.877 55.300 -0.111 0.000 1.114 30 M CB -1.400 30.995 32.600 -0.340 0.000 1.387 30 M HN 0.282 8.404 8.290 -0.281 0.000 0.420 31 K N 0.723 121.080 120.400 -0.072 0.000 1.973 31 K HA -0.320 nan 4.320 nan 0.000 0.212 31 K C 2.720 179.296 176.600 -0.040 0.000 1.047 31 K CA 3.478 59.747 56.287 -0.030 0.000 0.937 31 K CB -0.332 32.148 32.500 -0.034 0.000 0.721 31 K HN -0.111 8.066 8.250 -0.106 0.009 0.440 32 S N 0.355 116.008 115.700 -0.079 0.000 2.381 32 S HA -0.336 nan 4.470 nan 0.000 0.230 32 S C 1.841 176.413 174.600 -0.048 0.000 1.052 32 S CA 3.109 61.264 58.200 -0.076 0.000 1.068 32 S CB -0.304 62.820 63.200 -0.126 0.000 0.918 32 S HN -0.041 8.203 8.310 -0.109 0.000 0.448 33 R N -2.598 117.880 120.500 -0.037 0.000 2.319 33 R HA 0.007 nan 4.340 nan 0.000 0.204 33 R C 0.021 176.323 176.300 0.004 0.000 0.954 33 R CA -1.337 54.763 56.100 0.001 0.000 1.066 33 R CB -0.487 29.849 30.300 0.059 0.000 0.991 33 R HN -0.628 7.608 8.270 -0.056 0.000 0.486 34 N N -1.998 116.703 118.700 0.001 0.000 2.815 34 N HA -0.405 nan 4.740 nan 0.000 0.249 34 N C -0.383 175.135 175.510 0.013 0.000 1.114 34 N CA 1.227 54.283 53.050 0.010 0.000 0.717 34 N CB -0.923 37.568 38.487 0.005 0.000 1.074 34 N HN 0.051 8.259 8.380 -0.005 0.169 0.555 35 L N -4.769 116.462 121.223 0.013 0.000 2.513 35 L HA 0.128 nan 4.340 nan 0.000 0.222 35 L C 0.063 176.960 176.870 0.045 0.000 1.096 35 L CA 1.162 56.008 54.840 0.009 0.000 0.857 35 L CB 0.842 42.888 42.059 -0.021 0.000 1.026 35 L HN 0.061 8.296 8.230 0.010 0.000 0.469 36 T N -6.106 108.492 114.554 0.073 0.000 3.460 36 T HA 0.188 nan 4.350 nan 0.000 0.304 36 T C 0.262 175.076 174.700 0.189 0.000 0.991 36 T CA -0.186 62.007 62.100 0.155 0.000 0.975 36 T CB -0.307 68.681 68.868 0.202 0.000 1.196 36 T HN -0.675 7.597 8.240 0.054 0.000 0.490 37 K N 0.043 120.525 120.400 0.136 0.000 2.243 37 K HA 0.006 nan 4.320 nan 0.000 0.201 37 K C 0.188 176.921 176.600 0.222 0.000 1.051 37 K CA 2.714 59.093 56.287 0.155 0.000 0.970 37 K CB 0.435 32.984 32.500 0.082 0.000 0.755 37 K HN 0.236 8.540 8.250 0.091 0.000 0.465 38 D N -6.263 114.195 120.400 0.097 0.000 2.527 38 D HA -0.006 nan 4.640 nan 0.000 0.224 38 D C -0.889 175.137 176.300 -0.456 0.000 1.217 38 D CA -0.359 53.578 54.000 -0.105 0.000 0.819 38 D CB 0.600 41.355 40.800 -0.075 0.000 1.061 38 D HN -0.106 8.299 8.370 0.059 0.000 0.515 39 R N -1.797 118.541 120.500 -0.269 0.000 2.824 39 R HA 0.022 nan 4.340 nan 0.000 0.267 39 R C -2.613 173.749 176.300 0.103 0.000 1.035 39 R CA -0.384 55.574 56.100 -0.237 0.000 0.887 39 R CB 2.160 32.371 30.300 -0.149 0.000 1.262 39 R HN -0.776 7.513 8.270 0.032 0.000 0.487 40 c N 3.263 121.965 118.600 0.169 0.000 2.246 40 c HA 0.220 nan 4.570 nan 0.000 0.329 40 c C -0.171 174.029 174.090 0.184 0.000 1.221 40 c CA -1.196 55.274 56.329 0.236 0.000 1.697 40 c CB -1.236 41.382 42.510 0.179 0.000 2.312 40 c HN 0.484 8.776 8.230 0.104 0.000 0.509 41 K N 7.100 127.641 120.400 0.235 0.000 2.383 41 K HA 0.205 nan 4.320 nan 0.000 0.286 41 K C -0.978 175.773 176.600 0.252 0.000 1.051 41 K CA -1.403 54.985 56.287 0.168 0.000 0.974 41 K CB 0.978 33.536 32.500 0.096 0.000 0.968 41 K HN 0.155 8.566 8.250 0.269 0.000 0.475 42 P HA -0.288 nan 4.420 nan 0.000 0.213 42 P C -1.439 175.978 177.300 0.195 0.000 1.170 42 P CA 2.096 65.274 63.100 0.130 0.000 0.902 42 P CB 0.148 31.886 31.700 0.065 0.000 0.789 43 V N -6.341 113.648 119.914 0.125 0.000 2.876 43 V HA 0.274 nan 4.120 nan 0.000 0.312 43 V C -1.966 174.115 176.094 -0.021 0.000 1.085 43 V CA -2.360 59.992 62.300 0.088 0.000 0.945 43 V CB 2.662 34.516 31.823 0.052 0.000 1.017 43 V HN -0.728 7.512 8.190 0.082 0.000 0.428 44 N N 6.115 124.756 118.700 -0.098 0.000 2.431 44 N HA 0.180 nan 4.740 nan 0.000 0.275 44 N C -2.135 173.118 175.510 -0.429 0.000 1.091 44 N CA 0.477 53.340 53.050 -0.311 0.000 0.922 44 N CB 4.230 42.475 38.487 -0.404 0.000 1.666 44 N HN 0.037 8.398 8.380 -0.032 0.000 0.484 45 T N 5.006 119.197 114.554 -0.605 0.000 2.797 45 T HA 0.477 nan 4.350 nan 0.000 0.279 45 T C -1.002 173.236 174.700 -0.770 0.000 0.991 45 T CA -0.312 61.436 62.100 -0.588 0.000 0.979 45 T CB 1.023 69.500 68.868 -0.653 0.000 0.943 45 T HN 0.075 7.940 8.240 -0.626 0.000 0.444 46 F N 6.166 125.989 119.950 -0.211 0.000 2.444 46 F HA 0.250 nan 4.527 nan 0.000 0.342 46 F C -1.002 174.626 175.800 -0.288 0.000 1.121 46 F CA -1.160 56.708 58.000 -0.220 0.000 0.997 46 F CB 2.486 41.422 39.000 -0.107 0.000 1.130 46 F HN 0.701 8.962 8.300 -0.064 0.000 0.454 47 V N 3.536 123.389 119.914 -0.101 0.000 2.406 47 V HA 0.158 nan 4.120 nan 0.000 0.272 47 V C 0.713 176.716 176.094 -0.151 0.000 1.043 47 V CA -0.907 61.355 62.300 -0.063 0.000 0.915 47 V CB -0.198 31.662 31.823 0.062 0.000 0.988 47 V HN 0.599 8.745 8.190 -0.074 0.000 0.466 48 H N 8.966 128.087 119.070 0.084 0.000 2.638 48 H HA 0.218 nan 4.556 nan 0.000 0.232 48 H C -0.616 174.737 175.328 0.041 0.000 1.756 48 H CA -0.649 55.432 56.048 0.055 0.000 1.234 48 H CB -1.997 27.777 29.762 0.019 0.000 1.616 48 H HN 0.470 8.793 8.280 0.072 0.000 0.510 49 E N -1.198 119.057 120.200 0.092 0.000 2.429 49 E HA 0.265 nan 4.350 nan 0.000 0.276 49 E C -1.009 175.621 176.600 0.049 0.000 0.953 49 E CA -1.401 55.040 56.400 0.069 0.000 0.787 49 E CB 3.229 32.965 29.700 0.060 0.000 1.307 49 E HN -0.628 7.691 8.360 0.054 0.074 0.458 50 S N 0.908 116.632 115.700 0.040 0.000 2.572 50 S HA 0.065 nan 4.470 nan 0.000 0.279 50 S C 1.157 175.772 174.600 0.024 0.000 1.341 50 S CA -0.565 57.653 58.200 0.030 0.000 1.043 50 S CB 0.973 64.188 63.200 0.024 0.000 0.887 50 S HN 0.516 8.850 8.310 0.040 0.000 0.516 51 L N 2.735 123.969 121.223 0.018 0.000 2.079 51 L HA -0.260 nan 4.340 nan 0.000 0.210 51 L C 1.180 178.054 176.870 0.006 0.000 1.081 51 L CA 2.610 57.457 54.840 0.012 0.000 0.752 51 L CB -1.035 41.028 42.059 0.007 0.000 0.896 51 L HN 0.477 8.718 8.230 0.018 0.000 0.433 52 A N -2.662 120.162 122.820 0.007 0.000 1.933 52 A HA -0.283 nan 4.320 nan 0.000 0.218 52 A C 2.379 179.965 177.584 0.003 0.000 1.175 52 A CA 3.117 55.156 52.037 0.004 0.000 0.628 52 A CB -1.242 17.762 19.000 0.007 0.000 0.814 52 A HN 0.249 8.391 8.150 0.010 0.014 0.444 53 D N -3.195 117.211 120.400 0.010 0.000 2.224 53 D HA -0.121 nan 4.640 nan 0.000 0.205 53 D C 1.019 177.321 176.300 0.004 0.000 0.965 53 D CA 2.210 56.217 54.000 0.011 0.000 0.852 53 D CB 0.081 40.893 40.800 0.020 0.000 0.947 53 D HN -0.415 7.862 8.370 0.014 0.101 0.494 54 V N -1.997 117.920 119.914 0.005 0.000 2.535 54 V HA -0.072 nan 4.120 nan 0.000 0.246 54 V C 2.341 178.417 176.094 -0.029 0.000 1.045 54 V CA 2.410 64.710 62.300 -0.000 0.000 1.058 54 V CB 0.206 32.045 31.823 0.027 0.000 0.689 54 V HN -0.701 7.384 8.190 0.009 0.111 0.461 55 Q N 0.070 119.853 119.800 -0.029 0.000 2.170 55 Q HA -0.306 nan 4.340 nan 0.000 0.203 55 Q C 2.258 178.221 176.000 -0.062 0.000 0.976 55 Q CA 3.085 58.858 55.803 -0.050 0.000 0.858 55 Q CB -0.244 28.473 28.738 -0.035 0.000 0.907 55 Q HN 0.408 8.668 8.270 -0.016 0.000 0.433 56 A N -1.238 121.556 122.820 -0.043 0.000 2.125 56 A HA -0.109 nan 4.320 nan 0.000 0.219 56 A C 1.783 179.319 177.584 -0.081 0.000 1.156 56 A CA 2.405 54.416 52.037 -0.043 0.000 0.671 56 A CB -0.614 18.379 19.000 -0.012 0.000 0.794 56 A HN -0.355 7.768 8.150 -0.027 0.011 0.459 57 V N -1.434 118.422 119.914 -0.096 0.000 2.759 57 V HA -0.282 nan 4.120 nan 0.000 0.256 57 V C 1.675 177.661 176.094 -0.180 0.000 1.080 57 V CA 2.869 65.094 62.300 -0.126 0.000 1.101 57 V CB -1.078 30.687 31.823 -0.096 0.000 0.698 57 V HN -0.489 7.447 8.190 -0.077 0.207 0.477 58 c N -1.933 116.518 118.600 -0.250 0.000 2.466 58 c HA -0.147 nan 4.570 nan 0.000 0.283 58 c C 0.316 173.993 174.090 -0.689 0.000 1.472 58 c CA 1.982 57.999 56.329 -0.520 0.000 1.765 58 c CB -2.020 40.258 42.510 -0.387 0.000 1.724 58 c HN -0.357 7.745 8.230 -0.185 0.017 0.560 59 S N -3.393 112.114 115.700 -0.320 0.000 2.663 59 S HA 0.174 nan 4.470 nan 0.000 0.243 59 S C -0.001 174.569 174.600 -0.049 0.000 1.009 59 S CA 0.125 58.221 58.200 -0.173 0.000 0.988 59 S CB 0.879 64.040 63.200 -0.065 0.000 0.896 59 S HN -0.510 7.590 8.310 -0.223 0.076 0.502 60 Q N 1.350 121.097 119.800 -0.089 0.000 2.963 60 Q HA 0.149 nan 4.340 nan 0.000 0.196 60 Q C -0.440 175.565 176.000 0.007 0.000 1.137 60 Q CA -0.381 55.273 55.803 -0.247 0.000 0.567 60 Q CB 1.079 29.357 28.738 -0.766 0.000 4.889 60 Q HN -0.606 7.406 8.270 -0.144 0.172 0.337 61 K N 1.364 121.651 120.400 -0.188 0.000 2.361 61 K HA -0.209 nan 4.320 nan 0.000 0.283 61 K C -0.954 175.643 176.600 -0.005 0.000 1.078 61 K CA -0.213 56.088 56.287 0.023 0.000 1.041 61 K CB -0.348 32.168 32.500 0.027 0.000 0.932 61 K HN 0.056 7.898 8.250 -0.680 0.000 0.462 62 N N 4.693 123.351 118.700 -0.071 0.000 2.488 62 N HA 0.276 nan 4.740 nan 0.000 0.274 62 N C -0.990 174.348 175.510 -0.287 0.000 1.111 62 N CA 0.249 53.031 53.050 -0.448 0.000 0.974 62 N CB 1.126 39.373 38.487 -0.401 0.000 1.089 62 N HN 0.016 8.415 8.380 0.031 0.000 0.465 63 V N 1.069 120.781 119.914 -0.337 0.000 3.160 63 V HA 0.529 nan 4.120 nan 0.000 0.310 63 V C -2.306 173.680 176.094 -0.179 0.000 1.181 63 V CA -2.682 59.505 62.300 -0.188 0.000 1.047 63 V CB 4.203 35.950 31.823 -0.128 0.000 1.068 63 V HN 0.694 8.460 8.190 -0.519 0.113 0.441 64 A N -0.856 121.896 122.820 -0.113 0.000 2.322 64 A HA 0.523 nan 4.320 nan 0.000 0.269 64 A C -0.423 177.114 177.584 -0.078 0.000 1.094 64 A CA -0.778 51.207 52.037 -0.087 0.000 0.807 64 A CB 0.868 19.832 19.000 -0.060 0.000 1.047 64 A HN 0.154 8.247 8.150 -0.094 0.000 0.487 65 c N 0.260 118.823 118.600 -0.063 0.000 2.382 65 c HA 0.351 nan 4.570 nan 0.000 0.363 65 c C 1.285 175.350 174.090 -0.041 0.000 1.213 65 c CA -0.665 55.633 56.329 -0.052 0.000 2.363 65 c CB 2.138 44.623 42.510 -0.042 0.000 2.397 65 c HN 0.621 8.720 8.230 -0.057 0.097 0.573 66 K N 4.034 124.412 120.400 -0.037 0.000 2.218 66 K HA -0.386 nan 4.320 nan 0.000 0.205 66 K C 0.016 176.599 176.600 -0.028 0.000 1.046 66 K CA 2.731 59.001 56.287 -0.029 0.000 0.933 66 K CB -0.159 32.327 32.500 -0.024 0.000 0.728 66 K HN 0.459 8.856 8.250 -0.038 -0.170 0.454 67 N N -3.715 114.966 118.700 -0.031 0.000 2.322 67 N HA -0.019 nan 4.740 nan 0.000 0.216 67 N C 1.057 176.553 175.510 -0.024 0.000 1.144 67 N CA -0.626 52.406 53.050 -0.029 0.000 0.830 67 N CB -0.691 37.776 38.487 -0.035 0.000 1.034 67 N HN -0.475 7.847 8.380 -0.035 0.037 0.484 68 G N 1.958 110.743 108.800 -0.025 0.000 2.498 68 G HA2 -0.436 nan 3.960 nan 0.000 0.229 68 G HA3 -0.436 nan 3.960 nan 0.000 0.229 68 G C -0.301 174.585 174.900 -0.024 0.000 1.156 68 G CA 0.398 45.484 45.100 -0.023 0.000 0.680 68 G HN 0.262 8.458 8.290 -0.028 0.077 0.512 69 Q N 0.986 120.774 119.800 -0.020 0.000 2.469 69 Q HA -0.097 nan 4.340 nan 0.000 0.279 69 Q C -0.199 175.784 176.000 -0.028 0.000 1.097 69 Q CA 0.754 56.548 55.803 -0.014 0.000 0.951 69 Q CB 0.569 29.305 28.738 -0.003 0.000 1.297 69 Q HN -0.371 7.795 8.270 -0.020 0.092 0.465 70 T N -5.035 109.505 114.554 -0.024 0.000 3.331 70 T HA 0.195 nan 4.350 nan 0.000 0.282 70 T C -0.545 174.112 174.700 -0.072 0.000 1.010 70 T CA -1.139 60.922 62.100 -0.065 0.000 0.928 70 T CB -1.196 67.632 68.868 -0.068 0.000 1.154 70 T HN 0.342 8.580 8.240 -0.005 0.000 0.516 71 N N -0.510 118.193 118.700 0.005 0.000 2.378 71 N HA 0.046 nan 4.740 nan 0.000 0.243 71 N C -1.475 174.091 175.510 0.093 0.000 1.137 71 N CA -1.050 52.081 53.050 0.134 0.000 0.862 71 N CB -0.383 38.227 38.487 0.205 0.000 1.116 71 N HN -0.114 8.273 8.380 0.012 0.000 0.499 72 c N -1.023 117.504 118.600 -0.122 0.000 2.376 72 c HA 0.766 nan 4.570 nan 0.000 0.335 72 c C -1.676 172.192 174.090 -0.370 0.000 1.229 72 c CA 0.061 56.326 56.329 -0.107 0.000 1.867 72 c CB 2.001 44.442 42.510 -0.114 0.000 2.319 72 c HN -0.576 7.388 8.230 -0.223 0.133 0.515 73 Y N 0.768 121.022 120.300 -0.077 0.000 2.512 73 Y HA 0.460 nan 4.550 nan 0.000 0.348 73 Y C -2.398 173.433 175.900 -0.115 0.000 0.990 73 Y CA -1.543 56.507 58.100 -0.084 0.000 1.033 73 Y CB 4.022 42.433 38.460 -0.082 0.000 1.259 73 Y HN 0.967 9.330 8.280 0.138 0.000 0.461 74 Q N 1.710 121.508 119.800 -0.003 0.000 2.316 74 Q HA 0.571 nan 4.340 nan 0.000 0.264 74 Q C -1.157 174.814 176.000 -0.050 0.000 0.987 74 Q CA -2.683 53.107 55.803 -0.022 0.000 0.852 74 Q CB 3.798 32.526 28.738 -0.017 0.000 1.287 74 Q HN 0.973 9.118 8.270 -0.007 0.121 0.448 75 S N 5.281 120.971 115.700 -0.017 0.000 2.560 75 S HA -0.060 nan 4.470 nan 0.000 0.284 75 S C 1.453 176.113 174.600 0.100 0.000 1.327 75 S CA 0.325 58.497 58.200 -0.046 0.000 1.055 75 S CB 0.798 63.983 63.200 -0.025 0.000 0.868 75 S HN 0.179 8.490 8.310 0.002 0.000 0.506 76 Y N 4.274 124.648 120.300 0.124 0.000 2.242 76 Y HA -0.303 nan 4.550 nan 0.000 0.291 76 Y C 0.628 176.609 175.900 0.134 0.000 1.137 76 Y CA 2.361 60.547 58.100 0.143 0.000 1.181 76 Y CB -0.110 38.398 38.460 0.081 0.000 0.989 76 Y HN 0.511 9.027 8.280 -0.181 -0.345 0.527 77 S N -2.568 113.203 115.700 0.118 0.000 2.767 77 S HA 0.235 nan 4.470 nan 0.000 0.300 77 S C -1.223 173.089 174.600 -0.480 0.000 1.123 77 S CA -1.015 57.121 58.200 -0.108 0.000 0.992 77 S CB 2.662 65.853 63.200 -0.015 0.000 1.138 77 S HN -0.572 7.784 8.310 0.095 0.012 0.550 78 T N -5.961 108.320 114.554 -0.455 0.000 2.928 78 T HA 0.352 nan 4.350 nan 0.000 0.284 78 T C -1.062 173.560 174.700 -0.131 0.000 1.008 78 T CA -1.649 60.230 62.100 -0.369 0.000 1.057 78 T CB 1.402 70.142 68.868 -0.212 0.000 1.018 78 T HN -0.044 8.022 8.240 -0.290 0.000 0.493 79 M N 1.010 120.579 119.600 -0.050 0.000 2.644 79 M HA 0.336 nan 4.480 nan 0.000 0.304 79 M C -1.661 174.673 176.300 0.057 0.000 1.215 79 M CA -1.292 54.018 55.300 0.016 0.000 0.871 79 M CB 5.071 37.695 32.600 0.040 0.000 1.740 79 M HN 0.675 8.855 8.290 -0.032 0.091 0.464 80 S N 1.086 116.835 115.700 0.083 0.000 2.488 80 S HA 0.428 nan 4.470 nan 0.000 0.278 80 S C -0.974 173.761 174.600 0.225 0.000 1.259 80 S CA 0.106 58.376 58.200 0.116 0.000 1.061 80 S CB -0.041 63.208 63.200 0.081 0.000 0.910 80 S HN -0.002 8.597 8.310 0.080 -0.240 0.491 81 I N 1.849 122.544 120.570 0.207 0.000 2.969 81 I HA 0.967 nan 4.170 nan 0.000 0.307 81 I C -2.159 174.083 176.117 0.208 0.000 1.149 81 I CA -1.752 59.676 61.300 0.213 0.000 1.008 81 I CB 4.641 42.721 38.000 0.135 0.000 1.232 81 I HN 0.911 9.101 8.210 0.145 0.107 0.435 82 T N 4.847 119.532 114.554 0.218 0.000 2.847 82 T HA 0.451 nan 4.350 nan 0.000 0.291 82 T C -1.689 173.120 174.700 0.182 0.000 0.998 82 T CA -0.358 61.867 62.100 0.209 0.000 0.967 82 T CB 1.097 70.133 68.868 0.281 0.000 0.954 82 T HN 0.541 8.892 8.240 0.186 0.000 0.441 83 D N 6.536 127.009 120.400 0.123 0.000 2.210 83 D HA 0.656 nan 4.640 nan 0.000 0.249 83 D C -1.257 175.128 176.300 0.141 0.000 1.078 83 D CA -0.576 53.474 54.000 0.083 0.000 0.875 83 D CB 2.577 43.417 40.800 0.066 0.000 1.175 83 D HN 0.558 8.994 8.370 0.109 0.000 0.440 84 c N 3.353 122.033 118.600 0.135 0.000 2.321 84 c HA 0.568 nan 4.570 nan 0.000 0.323 84 c C -1.424 172.835 174.090 0.282 0.000 1.191 84 c CA -1.580 54.882 56.329 0.221 0.000 1.455 84 c CB 0.447 43.055 42.510 0.163 0.000 2.083 84 c HN 0.658 8.918 8.230 0.050 0.000 0.442 85 R N 3.560 124.219 120.500 0.265 0.000 2.346 85 R HA 0.391 nan 4.340 nan 0.000 0.311 85 R C -1.684 174.703 176.300 0.145 0.000 0.983 85 R CA -1.884 54.332 56.100 0.194 0.000 0.880 85 R CB 2.662 33.024 30.300 0.103 0.000 1.100 85 R HN 0.504 8.921 8.270 0.244 0.000 0.453 86 E N 6.217 126.429 120.200 0.020 0.000 2.383 86 E HA 0.165 nan 4.350 nan 0.000 0.264 86 E C 0.198 176.712 176.600 -0.143 0.000 1.050 86 E CA 0.010 56.236 56.400 -0.291 0.000 0.896 86 E CB 1.955 31.483 29.700 -0.287 0.000 0.982 86 E HN 0.032 8.446 8.360 0.091 0.000 0.424 87 T N 1.130 115.583 114.554 -0.168 0.000 2.726 87 T HA 0.172 nan 4.350 nan 0.000 0.294 87 T C 0.723 175.382 174.700 -0.068 0.000 1.013 87 T CA -0.606 61.443 62.100 -0.085 0.000 0.996 87 T CB 0.521 69.343 68.868 -0.078 0.000 1.016 87 T HN 0.214 8.293 8.240 -0.267 0.000 0.529 88 G N -1.392 107.383 108.800 -0.040 0.000 2.464 88 G HA2 0.061 nan 3.960 nan 0.000 0.217 88 G HA3 0.061 nan 3.960 nan 0.000 0.217 88 G C 0.176 175.057 174.900 -0.031 0.000 1.138 88 G CA 0.873 45.956 45.100 -0.029 0.000 0.793 88 G HN 0.125 8.395 8.290 -0.032 0.000 0.539 89 S N -1.030 114.647 115.700 -0.037 0.000 2.425 89 S HA -0.060 nan 4.470 nan 0.000 0.225 89 S C 0.349 174.924 174.600 -0.042 0.000 1.024 89 S CA -0.292 57.888 58.200 -0.034 0.000 0.951 89 S CB 0.345 63.527 63.200 -0.030 0.000 0.796 89 S HN -0.534 7.716 8.310 -0.041 0.035 0.498 90 S N 3.345 119.005 115.700 -0.067 0.000 2.563 90 S HA -0.158 nan 4.470 nan 0.000 0.294 90 S C -1.605 172.967 174.600 -0.048 0.000 1.279 90 S CA 1.234 59.385 58.200 -0.082 0.000 1.069 90 S CB 0.491 63.595 63.200 -0.160 0.000 0.828 90 S HN -0.579 7.684 8.310 -0.078 0.000 0.497 91 K N 5.002 125.387 120.400 -0.025 0.000 2.523 91 K HA 0.220 nan 4.320 nan 0.000 0.257 91 K C -2.424 174.199 176.600 0.039 0.000 0.932 91 K CA -1.604 54.695 56.287 0.021 0.000 0.812 91 K CB 2.794 35.304 32.500 0.017 0.000 1.326 91 K HN -0.445 7.783 8.250 -0.037 0.000 0.433 92 Y N 2.865 123.159 120.300 -0.010 0.000 2.597 92 Y HA -0.151 nan 4.550 nan 0.000 0.336 92 Y C -1.072 174.829 175.900 0.001 0.000 1.216 92 Y CA -1.093 57.009 58.100 0.003 0.000 1.463 92 Y CB 0.208 38.674 38.460 0.011 0.000 1.303 92 Y HN 0.132 8.541 8.280 0.216 0.000 0.576 93 P HA 0.053 nan 4.420 nan 0.000 0.255 93 P C -1.597 175.404 177.300 -0.498 0.000 1.301 93 P CA 0.358 62.739 63.100 -1.199 0.000 0.817 93 P CB 0.468 31.547 31.700 -1.035 0.000 1.259 94 N N 1.397 119.953 118.700 -0.240 0.000 3.091 94 N HA 0.170 nan 4.740 nan 0.000 0.255 94 N C -1.127 174.338 175.510 -0.074 0.000 1.204 94 N CA -1.066 51.908 53.050 -0.126 0.000 0.990 94 N CB -0.588 37.844 38.487 -0.091 0.000 1.260 94 N HN -0.049 8.123 8.380 -0.203 0.086 0.502 95 c N 0.833 119.410 118.600 -0.038 0.000 2.676 95 c HA 0.002 nan 4.570 nan 0.000 0.416 95 c C -0.433 173.593 174.090 -0.107 0.000 1.299 95 c CA -0.003 56.297 56.329 -0.048 0.000 2.048 95 c CB -0.942 41.636 42.510 0.114 0.000 2.713 95 c HN -0.207 8.003 8.230 -0.034 0.000 0.624 96 A N 3.306 125.938 122.820 -0.314 0.000 2.427 96 A HA 0.494 nan 4.320 nan 0.000 0.298 96 A C -2.681 174.583 177.584 -0.535 0.000 1.036 96 A CA -0.565 51.317 52.037 -0.259 0.000 0.701 96 A CB 2.917 21.836 19.000 -0.135 0.000 1.250 96 A HN 0.404 8.293 8.150 -0.435 0.000 0.412 97 Y N 0.738 121.064 120.300 0.042 0.000 2.485 97 Y HA 0.527 nan 4.550 nan 0.000 0.345 97 Y C -0.674 175.260 175.900 0.057 0.000 0.998 97 Y CA -1.545 56.589 58.100 0.056 0.000 1.059 97 Y CB 3.866 42.373 38.460 0.078 0.000 1.234 97 Y HN -0.206 8.220 8.280 0.060 -0.110 0.461 98 K N 2.956 123.455 120.400 0.165 0.000 2.213 98 K HA 0.395 nan 4.320 nan 0.000 0.270 98 K C -1.145 175.552 176.600 0.162 0.000 1.002 98 K CA -1.699 54.661 56.287 0.122 0.000 0.868 98 K CB 2.487 35.034 32.500 0.078 0.000 1.093 98 K HN 1.009 9.237 8.250 0.166 0.122 0.454 99 T N 7.418 122.056 114.554 0.141 0.000 2.733 99 T HA 0.378 nan 4.350 nan 0.000 0.294 99 T C -0.570 174.186 174.700 0.093 0.000 0.956 99 T CA -0.185 62.001 62.100 0.143 0.000 0.987 99 T CB 0.441 69.396 68.868 0.144 0.000 0.920 99 T HN 0.451 8.760 8.240 0.116 0.000 0.470 100 T N 10.250 124.860 114.554 0.094 0.000 2.809 100 T HA 0.328 nan 4.350 nan 0.000 0.296 100 T C -1.649 173.084 174.700 0.054 0.000 1.015 100 T CA -0.410 61.729 62.100 0.064 0.000 0.954 100 T CB 1.176 70.083 68.868 0.065 0.000 0.950 100 T HN 0.607 8.920 8.240 0.121 0.000 0.450 101 Q N 7.312 127.126 119.800 0.022 0.000 2.243 101 Q HA 0.589 nan 4.340 nan 0.000 0.252 101 Q C -1.452 174.558 176.000 0.017 0.000 0.909 101 Q CA -0.796 55.009 55.803 0.003 0.000 0.922 101 Q CB 1.348 30.051 28.738 -0.058 0.000 1.215 101 Q HN 0.379 8.658 8.270 0.014 0.000 0.427 102 A N 5.456 128.296 122.820 0.034 0.000 2.564 102 A HA 0.268 nan 4.320 nan 0.000 0.291 102 A C -3.134 174.481 177.584 0.051 0.000 1.102 102 A CA -0.234 51.828 52.037 0.041 0.000 0.660 102 A CB 3.528 22.561 19.000 0.055 0.000 1.283 102 A HN 1.030 9.211 8.150 0.051 0.000 0.430 103 N N -1.113 117.615 118.700 0.046 0.000 2.531 103 N HA 0.676 nan 4.740 nan 0.000 0.268 103 N C -1.688 173.852 175.510 0.051 0.000 1.023 103 N CA -0.194 52.881 53.050 0.041 0.000 0.896 103 N CB 2.034 40.533 38.487 0.020 0.000 1.233 103 N HN 0.180 8.587 8.380 0.044 0.000 0.512 104 K N 1.032 121.469 120.400 0.060 0.000 2.495 104 K HA 0.345 nan 4.320 nan 0.000 0.268 104 K C -1.737 174.895 176.600 0.054 0.000 1.008 104 K CA -1.991 54.355 56.287 0.098 0.000 0.882 104 K CB 4.690 37.268 32.500 0.130 0.000 1.443 104 K HN 0.297 8.586 8.250 0.066 0.000 0.447 105 H N 0.412 119.512 119.070 0.050 0.000 2.767 105 H HA 0.237 nan 4.556 nan 0.000 0.316 105 H C -0.352 174.985 175.328 0.014 0.000 1.059 105 H CA 0.712 56.780 56.048 0.032 0.000 1.461 105 H CB 0.075 29.851 29.762 0.023 0.000 1.475 105 H HN 0.332 8.840 8.280 0.381 0.000 0.531 106 I N -1.206 119.398 120.570 0.056 0.000 2.577 106 I HA 0.644 nan 4.170 nan 0.000 0.300 106 I C -1.663 174.365 176.117 -0.148 0.000 0.990 106 I CA -0.880 60.389 61.300 -0.053 0.000 1.283 106 I CB 1.490 39.455 38.000 -0.059 0.000 1.411 106 I HN -0.313 7.912 8.210 0.025 0.000 0.515 107 I N 2.884 123.265 120.570 -0.315 0.000 2.466 107 I HA 0.676 nan 4.170 nan 0.000 0.289 107 I C -1.500 174.360 176.117 -0.429 0.000 1.026 107 I CA -0.817 60.333 61.300 -0.250 0.000 1.078 107 I CB 2.011 39.919 38.000 -0.153 0.000 1.249 107 I HN 0.172 8.078 8.210 -0.507 0.000 0.429 108 V N 1.262 121.017 119.914 -0.265 0.000 3.102 108 V HA 0.955 nan 4.120 nan 0.000 0.312 108 V C -2.364 173.691 176.094 -0.065 0.000 1.135 108 V CA -3.317 58.846 62.300 -0.228 0.000 1.022 108 V CB 4.378 36.078 31.823 -0.206 0.000 1.056 108 V HN 0.343 8.449 8.190 -0.139 0.000 0.436 109 A N -1.334 121.468 122.820 -0.030 0.000 2.330 109 A HA 0.902 nan 4.320 nan 0.000 0.327 109 A C -1.991 175.543 177.584 -0.083 0.000 1.155 109 A CA -2.328 49.716 52.037 0.012 0.000 0.803 109 A CB 2.199 21.244 19.000 0.075 0.000 1.208 109 A HN 0.118 8.248 8.150 -0.033 0.000 0.477 110 c N 1.691 120.177 118.600 -0.190 0.000 2.614 110 c HA 0.765 nan 4.570 nan 0.000 0.320 110 c C -0.971 172.751 174.090 -0.614 0.000 1.200 110 c CA -1.361 54.616 56.329 -0.587 0.000 1.700 110 c CB 2.658 44.477 42.510 -1.152 0.000 2.275 110 c HN 0.444 8.629 8.230 -0.074 0.000 0.492 111 E N -0.365 119.542 120.200 -0.487 0.000 2.423 111 E HA 0.239 nan 4.350 nan 0.000 0.280 111 E C -1.386 175.224 176.600 0.017 0.000 1.030 111 E CA -0.513 55.836 56.400 -0.086 0.000 0.812 111 E CB 4.134 33.823 29.700 -0.018 0.000 1.313 111 E HN 0.465 8.558 8.360 -0.445 0.000 0.456 112 G N 0.216 109.106 108.800 0.150 0.000 2.796 112 G HA2 -0.317 nan 3.960 nan 0.000 0.571 112 G HA3 -0.317 nan 3.960 nan 0.000 0.571 112 G C -2.380 172.618 174.900 0.165 0.000 1.370 112 G CA -0.199 44.971 45.100 0.116 0.000 0.856 112 G HN 0.049 8.453 8.290 0.189 0.000 0.538 113 N N -0.451 118.301 118.700 0.087 0.000 2.504 113 N HA 0.423 nan 4.740 nan 0.000 0.280 113 N C -1.785 173.748 175.510 0.039 0.000 1.052 113 N CA -1.603 51.487 53.050 0.066 0.000 0.887 113 N CB 1.300 39.808 38.487 0.035 0.000 1.323 113 N HN 0.382 8.797 8.380 0.057 0.000 0.509 114 P HA 0.007 nan 4.420 nan 0.000 0.271 114 P C -2.100 175.261 177.300 0.101 0.000 1.218 114 P CA -0.260 62.873 63.100 0.055 0.000 0.780 114 P CB 1.208 32.925 31.700 0.028 0.000 0.901 115 Y N 1.595 121.862 120.300 -0.054 0.000 2.587 115 Y HA -0.194 nan 4.550 nan 0.000 0.344 115 Y C -0.744 175.103 175.900 -0.089 0.000 1.061 115 Y CA 0.124 58.180 58.100 -0.072 0.000 1.370 115 Y CB -0.081 38.317 38.460 -0.104 0.000 1.163 115 Y HN -0.142 8.250 8.280 0.187 0.000 0.527 116 V N 2.482 122.283 119.914 -0.188 0.000 3.130 116 V HA 0.609 nan 4.120 nan 0.000 0.310 116 V C -2.816 173.128 176.094 -0.250 0.000 1.158 116 V CA -4.618 57.576 62.300 -0.177 0.000 1.029 116 V CB 2.235 34.003 31.823 -0.090 0.000 1.057 116 V HN 0.000 8.075 8.190 -0.192 0.000 0.436 117 P HA 0.160 nan 4.420 nan 0.000 0.271 117 P C -1.285 175.921 177.300 -0.157 0.000 1.216 117 P CA 0.941 63.943 63.100 -0.163 0.000 0.771 117 P CB 0.177 31.819 31.700 -0.096 0.000 0.864 118 V N -4.314 115.485 119.914 -0.192 0.000 3.480 118 V HA 0.360 nan 4.120 nan 0.000 0.263 118 V C -0.268 175.516 176.094 -0.516 0.000 1.442 118 V CA -0.087 62.022 62.300 -0.318 0.000 1.053 118 V CB 1.426 33.044 31.823 -0.341 0.000 0.846 118 V HN 0.391 8.480 8.190 -0.168 0.000 0.440 119 H N -0.488 118.575 119.070 -0.012 0.000 2.894 119 H HA 0.376 nan 4.556 nan 0.000 0.367 119 H C -2.336 173.020 175.328 0.046 0.000 1.144 119 H CA -0.874 55.190 56.048 0.027 0.000 1.180 119 H CB 3.754 33.520 29.762 0.006 0.000 1.758 119 H HN -0.654 7.571 8.280 -0.092 0.000 0.541 120 F N 2.269 122.266 119.950 0.078 0.000 2.411 120 F HA 0.002 nan 4.527 nan 0.000 0.355 120 F C -0.770 175.050 175.800 0.033 0.000 1.117 120 F CA -0.186 57.828 58.000 0.024 0.000 1.139 120 F CB 1.113 40.105 39.000 -0.014 0.000 1.120 120 F HN 0.229 8.750 8.300 0.367 0.000 0.493 121 D N 6.380 126.701 120.400 -0.131 0.000 2.338 121 D HA 0.141 nan 4.640 nan 0.000 0.208 121 D C -1.263 175.034 176.300 -0.006 0.000 0.997 121 D CA -0.181 53.795 54.000 -0.039 0.000 0.880 121 D CB 1.500 42.254 40.800 -0.077 0.000 0.980 121 D HN 0.288 8.316 8.370 -0.405 0.099 0.509 122 A N -4.027 118.755 122.820 -0.063 0.000 2.332 122 A HA 0.194 nan 4.320 nan 0.000 0.293 122 A C -3.171 174.453 177.584 0.066 0.000 1.014 122 A CA 0.119 52.197 52.037 0.068 0.000 0.566 122 A CB 1.105 20.120 19.000 0.025 0.000 1.483 122 A HN -0.598 7.335 8.150 -0.361 0.000 0.603 123 S N -2.939 112.840 115.700 0.132 0.000 2.620 123 S HA 0.491 nan 4.470 nan 0.000 0.244 123 S C -1.371 173.295 174.600 0.109 0.000 1.192 123 S CA -0.755 57.534 58.200 0.149 0.000 1.148 123 S CB 0.949 64.284 63.200 0.227 0.000 1.106 123 S HN -0.022 8.358 8.310 0.118 0.000 0.474 124 V N 0.000 119.971 119.914 0.095 0.000 2.409 124 V HA 0.000 nan 4.120 nan 0.000 0.244 124 V CA 0.000 62.341 62.300 0.068 0.000 1.235 124 V CB 0.000 31.828 31.823 0.008 0.000 1.184 124 V HN 0.000 8.246 8.190 0.094 0.000 0.556