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 1j7z_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 0.000 175.567 175.510 0.095 0.000 1.280 24 N CA 0.000 53.103 53.050 0.089 0.000 0.885 24 N CB 0.000 38.553 38.487 0.110 0.000 1.341 25 Y N 0.382 120.679 120.300 -0.005 0.000 2.151 25 Y HA -0.215 4.322 4.550 -0.023 0.000 0.284 25 Y C 1.816 177.679 175.900 -0.062 0.000 1.166 25 Y CA 2.087 60.160 58.100 -0.045 0.000 1.163 25 Y CB -0.424 38.008 38.460 -0.046 0.000 0.974 25 Y HN 0.675 nan 8.280 nan 0.000 0.511 26 c N 0.542 119.165 118.600 0.038 0.000 2.432 26 c HA -0.173 4.384 4.570 -0.022 0.000 0.277 26 c C 2.451 176.460 174.090 -0.136 0.000 1.249 26 c CA 1.626 57.926 56.329 -0.049 0.000 1.725 26 c CB -1.560 41.036 42.510 0.143 0.000 2.028 26 c HN 0.663 nan 8.230 nan 0.000 0.477 27 N N 0.269 118.983 118.700 0.023 0.000 2.166 27 N HA -0.156 4.571 4.740 -0.022 0.000 0.186 27 N C 1.792 177.279 175.510 -0.038 0.000 1.019 27 N CA 1.237 54.334 53.050 0.077 0.000 0.856 27 N CB -0.196 38.370 38.487 0.131 0.000 0.993 27 N HN 0.497 nan 8.380 nan 0.000 0.426 28 Q N -0.508 119.227 119.800 -0.108 0.000 2.096 28 Q HA 0.074 4.401 4.340 -0.022 0.000 0.197 28 Q C 1.805 177.664 176.000 -0.236 0.000 0.964 28 Q CA 0.977 56.694 55.803 -0.143 0.000 0.838 28 Q CB -0.101 28.555 28.738 -0.135 0.000 0.906 28 Q HN 0.267 nan 8.270 nan 0.000 0.444 29 M N -0.802 118.530 119.600 -0.447 0.000 2.254 29 M HA -0.028 4.439 4.480 -0.022 0.000 0.265 29 M C 1.425 177.583 176.300 -0.236 0.000 1.066 29 M CA 1.373 56.331 55.300 -0.571 0.000 1.123 29 M CB -0.015 31.776 32.600 -1.348 0.000 1.388 29 M HN 0.188 nan 8.290 nan 0.000 0.425 30 M N -1.128 118.384 119.600 -0.147 0.000 2.229 30 M HA -0.145 4.322 4.480 -0.022 0.000 0.264 30 M C 2.007 178.286 176.300 -0.035 0.000 1.063 30 M CA 1.379 56.647 55.300 -0.055 0.000 1.114 30 M CB -0.967 31.471 32.600 -0.270 0.000 1.387 30 M HN 0.097 nan 8.290 nan 0.000 0.420 31 K N 0.346 120.719 120.400 -0.045 0.000 2.007 31 K HA 0.027 4.334 4.320 -0.022 0.000 0.206 31 K C 2.172 178.760 176.600 -0.019 0.000 1.047 31 K CA 1.355 57.636 56.287 -0.010 0.000 0.937 31 K CB -0.382 32.112 32.500 -0.009 0.000 0.718 31 K HN 0.086 nan 8.250 nan 0.000 0.438 32 S N 0.559 116.227 115.700 -0.053 0.000 2.374 32 S HA -0.126 4.331 4.470 -0.022 0.000 0.227 32 S C 1.422 176.007 174.600 -0.025 0.000 1.037 32 S CA 1.259 59.429 58.200 -0.050 0.000 1.024 32 S CB -0.177 62.969 63.200 -0.091 0.000 0.861 32 S HN 0.186 nan 8.310 nan 0.000 0.456 33 R N 1.755 122.249 120.500 -0.011 0.000 2.346 33 R HA 0.164 4.491 4.340 -0.022 0.000 0.225 33 R C 0.387 176.699 176.300 0.019 0.000 0.987 33 R CA -0.095 56.019 56.100 0.023 0.000 1.106 33 R CB -1.823 28.532 30.300 0.093 0.000 1.090 33 R HN 0.655 nan 8.270 nan 0.000 0.502 34 N N 0.534 119.242 118.700 0.013 0.000 2.740 34 N HA -0.214 4.513 4.740 -0.022 0.000 0.248 34 N C -0.160 175.360 175.510 0.016 0.000 1.062 34 N CA 0.037 53.096 53.050 0.016 0.000 0.704 34 N CB -0.709 37.785 38.487 0.011 0.000 0.968 34 N HN 0.248 nan 8.380 nan 0.000 0.547 35 L N -0.615 120.618 121.223 0.016 0.000 2.537 35 L HA 0.142 4.469 4.340 -0.022 0.000 0.224 35 L C 1.871 178.765 176.870 0.039 0.000 1.065 35 L CA 1.425 56.268 54.840 0.006 0.000 0.860 35 L CB 0.479 42.520 42.059 -0.030 0.000 1.086 35 L HN 0.468 nan 8.230 nan 0.000 0.482 36 T N -5.451 109.146 114.554 0.072 0.000 3.288 36 T HA 0.190 4.527 4.350 -0.022 0.000 0.293 36 T C 1.168 175.987 174.700 0.198 0.000 1.008 36 T CA -0.417 61.775 62.100 0.154 0.000 0.929 36 T CB 0.210 69.203 68.868 0.209 0.000 1.152 36 T HN -0.031 nan 8.240 nan 0.000 0.517 37 K N 1.647 122.129 120.400 0.137 0.000 2.167 37 K HA -0.004 4.303 4.320 -0.022 0.000 0.203 37 K C 1.040 177.771 176.600 0.218 0.000 1.052 37 K CA 1.511 57.890 56.287 0.153 0.000 0.956 37 K CB 0.137 32.686 32.500 0.082 0.000 0.735 37 K HN 0.517 nan 8.250 nan 0.000 0.451 38 D N -0.513 119.949 120.400 0.104 0.000 2.513 38 D HA 0.016 4.643 4.640 -0.022 0.000 0.222 38 D C 0.092 176.167 176.300 -0.376 0.000 1.210 38 D CA -0.303 53.656 54.000 -0.068 0.000 0.825 38 D CB 0.267 41.031 40.800 -0.059 0.000 1.037 38 D HN 0.082 nan 8.370 nan 0.000 0.506 39 R N -1.495 118.867 120.500 -0.229 0.000 3.139 39 R HA 0.270 4.597 4.340 -0.022 0.000 0.287 39 R C -2.040 174.328 176.300 0.113 0.000 0.978 39 R CA -0.729 55.217 56.100 -0.257 0.000 0.837 39 R CB -0.084 30.105 30.300 -0.184 0.000 1.330 39 R HN -0.039 nan 8.270 nan 0.000 0.527 40 c N 2.022 120.713 118.600 0.151 0.000 2.223 40 c HA 0.388 4.945 4.570 -0.022 0.000 0.324 40 c C 0.292 174.484 174.090 0.170 0.000 1.196 40 c CA -0.459 56.001 56.329 0.218 0.000 1.628 40 c CB 0.095 42.707 42.510 0.170 0.000 2.229 40 c HN 0.700 nan 8.230 nan 0.000 0.486 41 K N 4.906 125.431 120.400 0.208 0.000 2.379 41 K HA 0.177 4.484 4.320 -0.022 0.000 0.284 41 K C -1.624 175.107 176.600 0.217 0.000 1.044 41 K CA -0.798 55.572 56.287 0.138 0.000 0.974 41 K CB 0.831 33.368 32.500 0.061 0.000 0.962 41 K HN 0.286 nan 8.250 nan 0.000 0.474 42 P HA -0.200 nan 4.420 nan 0.000 0.214 42 P C -0.268 177.134 177.300 0.171 0.000 1.163 42 P CA 0.644 63.816 63.100 0.121 0.000 0.883 42 P CB 0.190 31.923 31.700 0.056 0.000 0.788 43 V N -1.855 118.115 119.914 0.093 0.000 3.007 43 V HA 0.712 4.819 4.120 -0.022 0.000 0.311 43 V C -1.697 174.356 176.094 -0.068 0.000 1.120 43 V CA -0.741 61.588 62.300 0.048 0.000 0.980 43 V CB 2.145 33.983 31.823 0.024 0.000 1.033 43 V HN -0.000 nan 8.190 nan 0.000 0.429 44 N N 1.679 120.283 118.700 -0.159 0.000 2.446 44 N HA 0.627 5.354 4.740 -0.022 0.000 0.272 44 N C -1.503 173.729 175.510 -0.463 0.000 1.127 44 N CA -0.248 52.585 53.050 -0.362 0.000 0.896 44 N CB 2.629 40.828 38.487 -0.481 0.000 1.658 44 N HN 0.723 nan 8.380 nan 0.000 0.483 45 T N 2.262 116.420 114.554 -0.659 0.000 2.807 45 T HA 0.535 4.872 4.350 -0.022 0.000 0.279 45 T C -1.146 173.128 174.700 -0.710 0.000 0.993 45 T CA -0.191 61.532 62.100 -0.628 0.000 0.970 45 T CB 0.233 68.585 68.868 -0.860 0.000 0.950 45 T HN 0.254 nan 8.240 nan 0.000 0.441 46 F N 1.930 121.732 119.950 -0.245 0.000 2.444 46 F HA 0.529 5.047 4.527 -0.015 0.000 0.342 46 F C 0.125 175.700 175.800 -0.376 0.000 1.121 46 F CA -1.031 56.819 58.000 -0.250 0.000 0.997 46 F CB 1.323 40.248 39.000 -0.124 0.000 1.130 46 F HN 0.194 nan 8.300 nan 0.000 0.454 47 V N 3.425 123.267 119.914 -0.120 0.000 2.439 47 V HA 0.198 4.305 4.120 -0.022 0.000 0.282 47 V C 0.118 176.083 176.094 -0.215 0.000 1.039 47 V CA -0.776 61.453 62.300 -0.119 0.000 0.913 47 V CB 0.858 32.715 31.823 0.056 0.000 0.983 47 V HN 0.647 nan 8.190 nan 0.000 0.460 48 H N 3.824 122.945 119.070 0.086 0.000 2.498 48 H HA 0.463 5.007 4.556 -0.020 0.000 0.239 48 H C -0.218 175.135 175.328 0.041 0.000 1.586 48 H CA -0.191 55.888 56.048 0.052 0.000 1.164 48 H CB 0.297 30.066 29.762 0.011 0.000 1.597 48 H HN 0.659 nan 8.280 nan 0.000 0.516 49 E N 0.690 120.955 120.200 0.109 0.000 2.410 49 E HA 0.203 4.540 4.350 -0.022 0.000 0.269 49 E C 0.014 176.653 176.600 0.065 0.000 0.937 49 E CA -0.796 55.653 56.400 0.082 0.000 0.793 49 E CB 2.113 31.855 29.700 0.069 0.000 1.314 49 E HN 0.329 nan 8.360 nan 0.000 0.447 50 S N 0.263 115.994 115.700 0.052 0.000 2.573 50 S HA -0.009 4.448 4.470 -0.022 0.000 0.277 50 S C 1.118 175.740 174.600 0.037 0.000 1.346 50 S CA -0.482 57.743 58.200 0.042 0.000 1.034 50 S CB 0.489 63.709 63.200 0.034 0.000 0.879 50 S HN 0.517 nan 8.310 nan 0.000 0.528 51 L N 2.738 123.980 121.223 0.032 0.000 2.131 51 L HA 0.090 4.417 4.340 -0.022 0.000 0.210 51 L C 2.491 179.372 176.870 0.018 0.000 1.092 51 L CA 2.257 57.112 54.840 0.025 0.000 0.759 51 L CB -1.638 40.433 42.059 0.020 0.000 0.903 51 L HN 0.958 nan 8.230 nan 0.000 0.435 52 A N -1.135 121.696 122.820 0.019 0.000 1.929 52 A HA -0.146 4.161 4.320 -0.022 0.000 0.216 52 A C 1.940 179.535 177.584 0.018 0.000 1.176 52 A CA 1.496 53.542 52.037 0.015 0.000 0.628 52 A CB -0.612 18.397 19.000 0.016 0.000 0.816 52 A HN 0.462 nan 8.150 nan 0.000 0.444 53 D N -0.386 120.029 120.400 0.026 0.000 2.178 53 D HA -0.069 4.558 4.640 -0.022 0.000 0.202 53 D C 1.919 178.237 176.300 0.029 0.000 0.974 53 D CA 1.159 55.178 54.000 0.032 0.000 0.841 53 D CB -0.087 40.736 40.800 0.038 0.000 0.953 53 D HN 0.245 nan 8.370 nan 0.000 0.478 54 V N 0.447 120.377 119.914 0.026 0.000 2.535 54 V HA -0.131 3.976 4.120 -0.022 0.000 0.246 54 V C 2.291 178.382 176.094 -0.005 0.000 1.045 54 V CA 1.068 63.381 62.300 0.021 0.000 1.058 54 V CB -0.359 31.486 31.823 0.037 0.000 0.689 54 V HN 0.140 nan 8.190 nan 0.000 0.461 55 Q N 0.170 119.965 119.800 -0.009 0.000 2.224 55 Q HA -0.107 4.220 4.340 -0.022 0.000 0.203 55 Q C 2.353 178.330 176.000 -0.037 0.000 0.970 55 Q CA 1.474 57.258 55.803 -0.031 0.000 0.865 55 Q CB -0.333 28.393 28.738 -0.021 0.000 0.922 55 Q HN 0.664 nan 8.270 nan 0.000 0.445 56 A N 0.381 123.194 122.820 -0.013 0.000 2.070 56 A HA -0.107 4.200 4.320 -0.022 0.000 0.220 56 A C 2.192 179.764 177.584 -0.021 0.000 1.159 56 A CA 0.921 52.956 52.037 -0.003 0.000 0.656 56 A CB -0.399 18.617 19.000 0.027 0.000 0.800 56 A HN 0.214 nan 8.150 nan 0.000 0.453 57 V N -1.061 118.831 119.914 -0.037 0.000 2.720 57 V HA -0.284 3.823 4.120 -0.022 0.000 0.256 57 V C 2.217 178.229 176.094 -0.136 0.000 1.082 57 V CA 1.627 63.894 62.300 -0.056 0.000 1.101 57 V CB -1.264 30.534 31.823 -0.041 0.000 0.693 57 V HN 0.698 nan 8.190 nan 0.000 0.479 58 c N 0.914 119.380 118.600 -0.223 0.000 2.466 58 c HA -0.008 4.549 4.570 -0.022 0.000 0.283 58 c C 2.262 175.989 174.090 -0.606 0.000 1.472 58 c CA 1.089 57.117 56.329 -0.502 0.000 1.765 58 c CB -1.581 40.731 42.510 -0.329 0.000 1.724 58 c HN 0.736 nan 8.230 nan 0.000 0.560 59 S N -1.825 113.716 115.700 -0.264 0.000 2.749 59 S HA 0.253 4.710 4.470 -0.022 0.000 0.246 59 S C 0.115 174.733 174.600 0.030 0.000 1.023 59 S CA -0.427 57.705 58.200 -0.112 0.000 1.012 59 S CB 0.062 63.247 63.200 -0.025 0.000 0.942 59 S HN 0.673 nan 8.310 nan 0.000 0.531 60 Q N 1.120 120.930 119.800 0.017 0.000 2.997 60 Q HA 0.449 4.776 4.340 -0.022 0.000 0.195 60 Q C -0.543 175.456 176.000 -0.002 0.000 1.138 60 Q CA -0.995 54.756 55.803 -0.086 0.000 0.552 60 Q CB 0.187 28.689 28.738 -0.394 0.000 4.881 60 Q HN 0.133 nan 8.270 nan 0.000 0.330 61 K N 2.157 122.363 120.400 -0.323 0.000 2.419 61 K HA -0.028 4.279 4.320 -0.022 0.000 0.282 61 K C -0.554 175.983 176.600 -0.104 0.000 1.056 61 K CA 0.423 56.624 56.287 -0.143 0.000 1.035 61 K CB -0.242 32.129 32.500 -0.215 0.000 0.921 61 K HN 0.407 nan 8.250 nan 0.000 0.472 62 N N 3.671 122.270 118.700 -0.169 0.000 2.488 62 N HA 0.286 5.013 4.740 -0.022 0.000 0.274 62 N C -0.716 174.587 175.510 -0.344 0.000 1.111 62 N CA -0.495 52.231 53.050 -0.541 0.000 0.974 62 N CB 0.624 38.858 38.487 -0.423 0.000 1.089 62 N HN 0.347 nan 8.380 nan 0.000 0.465 63 V N 0.031 119.715 119.914 -0.383 0.000 3.156 63 V HA 0.858 4.965 4.120 -0.022 0.000 0.310 63 V C -0.391 175.582 176.094 -0.202 0.000 1.234 63 V CA -1.168 60.998 62.300 -0.223 0.000 1.065 63 V CB 0.872 32.592 31.823 -0.172 0.000 1.088 63 V HN 0.694 nan 8.190 nan 0.000 0.451 64 A N -0.193 122.549 122.820 -0.131 0.000 2.302 64 A HA 0.719 5.026 4.320 -0.022 0.000 0.285 64 A C 0.198 177.730 177.584 -0.087 0.000 1.105 64 A CA -0.262 51.716 52.037 -0.099 0.000 0.816 64 A CB 0.379 19.337 19.000 -0.070 0.000 1.067 64 A HN 1.173 nan 8.150 nan 0.000 0.489 65 c N 0.929 119.488 118.600 -0.068 0.000 2.422 65 c HA 0.295 4.852 4.570 -0.022 0.000 0.364 65 c C 2.008 176.070 174.090 -0.046 0.000 1.251 65 c CA -0.636 55.659 56.329 -0.056 0.000 2.441 65 c CB 0.597 43.081 42.510 -0.042 0.000 2.393 65 c HN 1.072 nan 8.230 nan 0.000 0.606 66 K N 1.833 122.208 120.400 -0.041 0.000 2.034 66 K HA -0.225 4.082 4.320 -0.022 0.000 0.214 66 K C 1.720 178.302 176.600 -0.031 0.000 1.051 66 K CA 2.338 58.606 56.287 -0.033 0.000 0.931 66 K CB -0.361 32.122 32.500 -0.028 0.000 0.715 66 K HN 0.803 nan 8.250 nan 0.000 0.446 67 N N 0.095 118.775 118.700 -0.034 0.000 2.430 67 N HA -0.124 4.603 4.740 -0.022 0.000 0.186 67 N C 1.127 176.621 175.510 -0.026 0.000 1.032 67 N CA 1.608 54.640 53.050 -0.030 0.000 0.893 67 N CB -0.336 38.130 38.487 -0.034 0.000 0.957 67 N HN 0.433 nan 8.380 nan 0.000 0.442 68 G N -1.856 106.927 108.800 -0.028 0.000 2.163 68 G HA2 -0.226 3.721 3.960 -0.022 0.000 0.213 68 G HA3 -0.226 3.721 3.960 -0.022 0.000 0.213 68 G C -0.191 174.693 174.900 -0.026 0.000 0.991 68 G CA -0.057 45.027 45.100 -0.027 0.000 0.653 68 G HN 0.372 nan 8.290 nan 0.000 0.518 69 Q N -0.094 119.691 119.800 -0.025 0.000 2.316 69 Q HA 0.589 4.916 4.340 -0.022 0.000 0.215 69 Q C 0.793 176.774 176.000 -0.031 0.000 1.020 69 Q CA 0.885 56.678 55.803 -0.017 0.000 0.970 69 Q CB 0.732 29.467 28.738 -0.005 0.000 1.187 69 Q HN 0.305 nan 8.270 nan 0.000 0.546 70 T N -0.905 113.634 114.554 -0.024 0.000 3.337 70 T HA 0.070 4.407 4.350 -0.022 0.000 0.299 70 T C 0.398 175.065 174.700 -0.055 0.000 0.998 70 T CA -0.471 61.593 62.100 -0.059 0.000 0.948 70 T CB -0.144 68.690 68.868 -0.057 0.000 1.170 70 T HN 0.502 nan 8.240 nan 0.000 0.508 71 N N 0.802 119.513 118.700 0.020 0.000 2.455 71 N HA 0.156 4.883 4.740 -0.022 0.000 0.258 71 N C -0.474 175.115 175.510 0.132 0.000 1.158 71 N CA -0.355 52.789 53.050 0.156 0.000 0.893 71 N CB -0.520 38.088 38.487 0.201 0.000 1.173 71 N HN 0.227 nan 8.380 nan 0.000 0.503 72 c N 0.391 118.924 118.600 -0.112 0.000 2.454 72 c HA 0.624 5.181 4.570 -0.022 0.000 0.336 72 c C -0.813 173.023 174.090 -0.423 0.000 1.189 72 c CA -0.468 55.799 56.329 -0.103 0.000 1.877 72 c CB 0.184 42.627 42.510 -0.111 0.000 2.348 72 c HN 0.458 nan 8.230 nan 0.000 0.508 73 Y N 0.742 120.992 120.300 -0.083 0.000 2.470 73 Y HA 0.472 5.008 4.550 -0.022 0.000 0.341 73 Y C -0.133 175.685 175.900 -0.138 0.000 1.021 73 Y CA -0.523 57.518 58.100 -0.098 0.000 1.025 73 Y CB 1.304 39.717 38.460 -0.079 0.000 1.266 73 Y HN 0.617 nan 8.280 nan 0.000 0.448 74 Q N 2.221 121.988 119.800 -0.055 0.000 2.271 74 Q HA 0.505 4.832 4.340 -0.022 0.000 0.258 74 Q C -0.606 175.327 176.000 -0.112 0.000 0.936 74 Q CA -0.865 54.886 55.803 -0.086 0.000 0.909 74 Q CB 1.327 29.994 28.738 -0.118 0.000 1.253 74 Q HN 0.790 nan 8.270 nan 0.000 0.440 75 S N 2.927 118.610 115.700 -0.029 0.000 2.562 75 S HA 0.052 4.509 4.470 -0.022 0.000 0.281 75 S C 0.399 175.057 174.600 0.096 0.000 1.333 75 S CA -0.343 57.856 58.200 -0.003 0.000 1.052 75 S CB 0.360 63.599 63.200 0.066 0.000 0.884 75 S HN 0.683 nan 8.310 nan 0.000 0.506 76 Y N 2.130 122.523 120.300 0.156 0.000 2.224 76 Y HA -0.004 4.535 4.550 -0.019 0.000 0.289 76 Y C 1.914 177.963 175.900 0.249 0.000 1.146 76 Y CA 1.119 59.314 58.100 0.159 0.000 1.182 76 Y CB -0.600 37.917 38.460 0.095 0.000 0.983 76 Y HN 0.892 nan 8.280 nan 0.000 0.524 77 S N -1.064 114.812 115.700 0.293 0.000 2.704 77 S HA 0.532 4.989 4.470 -0.022 0.000 0.305 77 S C 0.027 174.485 174.600 -0.237 0.000 1.107 77 S CA -0.478 57.764 58.200 0.069 0.000 0.993 77 S CB 1.685 64.923 63.200 0.063 0.000 1.110 77 S HN 0.200 nan 8.310 nan 0.000 0.534 78 T N -0.537 113.778 114.554 -0.398 0.000 2.913 78 T HA 0.662 4.999 4.350 -0.022 0.000 0.287 78 T C -0.174 174.451 174.700 -0.124 0.000 1.008 78 T CA -0.702 61.164 62.100 -0.390 0.000 1.067 78 T CB 0.181 68.849 68.868 -0.333 0.000 0.996 78 T HN 0.681 nan 8.240 nan 0.000 0.513 79 M N 1.704 121.272 119.600 -0.053 0.000 2.644 79 M HA 0.414 4.881 4.480 -0.022 0.000 0.304 79 M C 0.112 176.443 176.300 0.051 0.000 1.215 79 M CA -0.970 54.341 55.300 0.018 0.000 0.871 79 M CB 2.589 35.218 32.600 0.048 0.000 1.740 79 M HN 0.739 nan 8.290 nan 0.000 0.464 80 S N 2.493 118.243 115.700 0.082 0.000 2.510 80 S HA 0.606 5.063 4.470 -0.022 0.000 0.279 80 S C -0.724 173.993 174.600 0.196 0.000 1.284 80 S CA -0.559 57.717 58.200 0.127 0.000 1.059 80 S CB -0.295 62.981 63.200 0.127 0.000 0.901 80 S HN 0.525 nan 8.310 nan 0.000 0.491 81 I N 1.687 122.366 120.570 0.182 0.000 2.969 81 I HA 0.673 4.830 4.170 -0.022 0.000 0.307 81 I C -0.826 175.391 176.117 0.168 0.000 1.149 81 I CA -0.690 60.691 61.300 0.135 0.000 1.008 81 I CB 2.493 40.551 38.000 0.096 0.000 1.232 81 I HN 0.342 nan 8.210 nan 0.000 0.435 82 T N 2.415 117.065 114.554 0.161 0.000 2.815 82 T HA 0.377 4.714 4.350 -0.022 0.000 0.289 82 T C -1.093 173.714 174.700 0.179 0.000 1.000 82 T CA -0.395 61.833 62.100 0.213 0.000 0.958 82 T CB 0.826 69.895 68.868 0.336 0.000 0.944 82 T HN 0.526 nan 8.240 nan 0.000 0.442 83 D N 2.013 122.485 120.400 0.121 0.000 2.225 83 D HA 0.315 4.942 4.640 -0.022 0.000 0.248 83 D C -0.425 175.950 176.300 0.125 0.000 1.096 83 D CA -0.202 53.842 54.000 0.073 0.000 0.863 83 D CB 1.250 42.083 40.800 0.055 0.000 1.156 83 D HN 0.480 nan 8.370 nan 0.000 0.450 84 c N 3.033 121.689 118.600 0.094 0.000 2.271 84 c HA 0.465 5.022 4.570 -0.022 0.000 0.323 84 c C 0.543 174.760 174.090 0.211 0.000 1.245 84 c CA -0.756 55.664 56.329 0.151 0.000 1.548 84 c CB -0.121 42.403 42.510 0.024 0.000 2.214 84 c HN 0.463 nan 8.230 nan 0.000 0.477 85 R N 1.988 122.655 120.500 0.278 0.000 2.437 85 R HA 0.335 4.662 4.340 -0.022 0.000 0.310 85 R C -0.214 176.198 176.300 0.187 0.000 0.955 85 R CA -0.189 56.044 56.100 0.221 0.000 0.851 85 R CB 0.739 31.107 30.300 0.113 0.000 1.161 85 R HN 0.808 nan 8.270 nan 0.000 0.446 86 E N 2.267 122.504 120.200 0.062 0.000 2.376 86 E HA 0.006 4.343 4.350 -0.022 0.000 0.266 86 E C -0.283 176.227 176.600 -0.150 0.000 1.009 86 E CA 0.018 56.248 56.400 -0.283 0.000 0.902 86 E CB 0.684 30.240 29.700 -0.239 0.000 0.972 86 E HN 0.715 nan 8.360 nan 0.000 0.439 87 T N 0.943 115.388 114.554 -0.182 0.000 2.802 87 T HA 0.119 4.456 4.350 -0.022 0.000 0.305 87 T C 1.299 175.953 174.700 -0.077 0.000 1.053 87 T CA -0.269 61.776 62.100 -0.092 0.000 1.058 87 T CB 1.336 70.155 68.868 -0.082 0.000 0.988 87 T HN 0.515 nan 8.240 nan 0.000 0.539 88 G N 0.276 109.049 108.800 -0.044 0.000 2.443 88 G HA2 -0.128 3.819 3.960 -0.022 0.000 0.219 88 G HA3 -0.128 3.819 3.960 -0.022 0.000 0.219 88 G C 1.618 176.496 174.900 -0.035 0.000 1.131 88 G CA 0.648 45.728 45.100 -0.033 0.000 0.775 88 G HN 0.969 nan 8.290 nan 0.000 0.547 89 S N -0.458 115.217 115.700 -0.041 0.000 2.593 89 S HA 0.252 4.709 4.470 -0.022 0.000 0.217 89 S C 1.161 175.733 174.600 -0.048 0.000 0.966 89 S CA 0.294 58.472 58.200 -0.036 0.000 0.914 89 S CB 0.084 63.266 63.200 -0.031 0.000 0.776 89 S HN 0.172 nan 8.310 nan 0.000 0.523 90 S N 2.072 117.727 115.700 -0.075 0.000 2.549 90 S HA 0.318 4.775 4.470 -0.022 0.000 0.286 90 S C -0.392 174.177 174.600 -0.051 0.000 1.314 90 S CA -0.167 57.976 58.200 -0.095 0.000 1.062 90 S CB 0.157 63.245 63.200 -0.186 0.000 0.865 90 S HN 0.520 nan 8.310 nan 0.000 0.498 91 K N 3.752 124.135 120.400 -0.029 0.000 2.561 91 K HA 0.116 4.423 4.320 -0.022 0.000 0.254 91 K C -1.641 174.988 176.600 0.047 0.000 0.942 91 K CA -0.663 55.637 56.287 0.020 0.000 0.818 91 K CB 1.153 33.661 32.500 0.014 0.000 1.306 91 K HN 0.735 nan 8.250 nan 0.000 0.435 92 Y N 5.403 125.696 120.300 -0.013 0.000 2.597 92 Y HA 0.034 4.572 4.550 -0.020 0.000 0.336 92 Y C -1.301 174.598 175.900 -0.001 0.000 1.216 92 Y CA -0.529 57.571 58.100 0.000 0.000 1.463 92 Y CB 0.881 39.345 38.460 0.008 0.000 1.303 92 Y HN 0.495 nan 8.280 nan 0.000 0.576 93 P HA -0.062 nan 4.420 nan 0.000 0.241 93 P C -0.786 176.240 177.300 -0.457 0.000 1.191 93 P CA 0.747 63.143 63.100 -1.173 0.000 0.771 93 P CB 0.248 31.391 31.700 -0.929 0.000 0.929 94 N N 0.776 119.339 118.700 -0.227 0.000 3.124 94 N HA 0.085 4.812 4.740 -0.022 0.000 0.284 94 N C -0.065 175.400 175.510 -0.075 0.000 1.209 94 N CA -0.063 52.915 53.050 -0.120 0.000 1.149 94 N CB -0.391 38.044 38.487 -0.088 0.000 1.434 94 N HN 0.119 nan 8.380 nan 0.000 0.529 95 c N 1.024 119.600 118.600 -0.041 0.000 2.644 95 c HA 0.623 5.180 4.570 -0.022 0.000 0.417 95 c C 1.088 175.113 174.090 -0.107 0.000 1.304 95 c CA -0.703 55.600 56.329 -0.043 0.000 2.035 95 c CB -0.292 42.301 42.510 0.139 0.000 2.673 95 c HN 0.629 nan 8.230 nan 0.000 0.602 96 A N 2.422 125.041 122.820 -0.335 0.000 2.422 96 A HA 0.815 5.122 4.320 -0.022 0.000 0.302 96 A C -1.529 175.702 177.584 -0.589 0.000 1.041 96 A CA -0.375 51.499 52.037 -0.271 0.000 0.708 96 A CB 0.761 19.672 19.000 -0.149 0.000 1.257 96 A HN 0.789 nan 8.150 nan 0.000 0.414 97 Y N 0.765 121.086 120.300 0.034 0.000 2.499 97 Y HA 0.512 5.047 4.550 -0.025 0.000 0.347 97 Y C 0.323 176.253 175.900 0.051 0.000 0.987 97 Y CA -0.700 57.428 58.100 0.046 0.000 1.044 97 Y CB 2.187 40.684 38.460 0.062 0.000 1.245 97 Y HN 0.580 nan 8.280 nan 0.000 0.461 98 K N 2.079 122.594 120.400 0.192 0.000 2.240 98 K HA 0.371 4.679 4.320 -0.022 0.000 0.271 98 K C -1.053 175.648 176.600 0.168 0.000 1.018 98 K CA -0.242 56.126 56.287 0.134 0.000 0.874 98 K CB 0.899 33.451 32.500 0.086 0.000 1.098 98 K HN 0.741 nan 8.250 nan 0.000 0.458 99 T N 2.814 117.458 114.554 0.150 0.000 2.743 99 T HA 0.208 4.545 4.350 -0.022 0.000 0.293 99 T C -0.344 174.420 174.700 0.107 0.000 0.945 99 T CA -0.143 62.051 62.100 0.156 0.000 1.030 99 T CB 0.980 69.947 68.868 0.166 0.000 0.912 99 T HN 0.371 nan 8.240 nan 0.000 0.483 100 T N 3.845 118.463 114.554 0.106 0.000 2.934 100 T HA 0.305 4.642 4.350 -0.022 0.000 0.328 100 T C -0.244 174.498 174.700 0.070 0.000 1.068 100 T CA -0.702 61.443 62.100 0.075 0.000 1.018 100 T CB 1.274 70.183 68.868 0.070 0.000 1.009 100 T HN 0.505 nan 8.240 nan 0.000 0.471 101 Q N 2.619 122.445 119.800 0.043 0.000 2.293 101 Q HA 0.728 5.055 4.340 -0.022 0.000 0.251 101 Q C -0.691 175.332 176.000 0.038 0.000 0.930 101 Q CA -0.151 55.671 55.803 0.032 0.000 0.893 101 Q CB 0.795 29.521 28.738 -0.020 0.000 1.215 101 Q HN 0.855 nan 8.270 nan 0.000 0.425 102 A N 3.633 126.485 122.820 0.053 0.000 2.566 102 A HA 0.579 4.886 4.320 -0.022 0.000 0.290 102 A C -1.657 175.959 177.584 0.054 0.000 1.071 102 A CA -0.944 51.122 52.037 0.049 0.000 0.658 102 A CB 1.281 20.315 19.000 0.056 0.000 1.285 102 A HN 0.790 nan 8.150 nan 0.000 0.427 103 N N 1.012 119.735 118.700 0.038 0.000 2.483 103 N HA 0.533 5.260 4.740 -0.022 0.000 0.267 103 N C -1.297 174.220 175.510 0.012 0.000 0.998 103 N CA -0.221 52.842 53.050 0.021 0.000 0.918 103 N CB 1.698 40.185 38.487 0.001 0.000 1.215 103 N HN 0.575 nan 8.380 nan 0.000 0.500 104 K N 0.362 120.770 120.400 0.013 0.000 2.522 104 K HA 0.370 4.677 4.320 -0.022 0.000 0.275 104 K C -0.970 175.620 176.600 -0.016 0.000 1.006 104 K CA -0.763 55.537 56.287 0.022 0.000 0.890 104 K CB 1.973 34.531 32.500 0.096 0.000 1.475 104 K HN 0.364 nan 8.250 nan 0.000 0.441 105 H N 1.518 120.616 119.070 0.046 0.000 2.722 105 H HA 0.205 4.747 4.556 -0.023 0.000 0.328 105 H C -0.020 175.308 175.328 0.000 0.000 1.067 105 H CA -0.033 56.029 56.048 0.023 0.000 1.447 105 H CB 0.525 30.291 29.762 0.007 0.000 1.469 105 H HN 0.468 nan 8.280 nan 0.000 0.544 106 I N 0.724 121.335 120.570 0.068 0.000 2.566 106 I HA 0.503 4.660 4.170 -0.022 0.000 0.303 106 I C -0.474 175.533 176.117 -0.182 0.000 0.983 106 I CA -0.786 60.460 61.300 -0.089 0.000 1.235 106 I CB 1.292 39.238 38.000 -0.089 0.000 1.386 106 I HN 0.324 nan 8.210 nan 0.000 0.494 107 I N 5.714 126.055 120.570 -0.383 0.000 2.447 107 I HA 0.512 4.669 4.170 -0.022 0.000 0.287 107 I C -0.556 175.314 176.117 -0.412 0.000 1.023 107 I CA -0.867 60.262 61.300 -0.284 0.000 1.083 107 I CB 1.975 39.858 38.000 -0.196 0.000 1.245 107 I HN 0.584 nan 8.210 nan 0.000 0.434 108 V N 2.379 122.156 119.914 -0.228 0.000 2.914 108 V HA 0.949 5.056 4.120 -0.022 0.000 0.314 108 V C -0.193 175.882 176.094 -0.033 0.000 1.084 108 V CA -0.819 61.379 62.300 -0.170 0.000 0.963 108 V CB 1.780 33.519 31.823 -0.140 0.000 1.025 108 V HN 0.751 nan 8.190 nan 0.000 0.432 109 A N 1.807 124.625 122.820 -0.004 0.000 2.276 109 A HA 0.755 5.062 4.320 -0.022 0.000 0.316 109 A C -0.095 177.454 177.584 -0.060 0.000 1.229 109 A CA -0.346 51.711 52.037 0.032 0.000 0.851 109 A CB 0.314 19.373 19.000 0.098 0.000 1.165 109 A HN 1.128 nan 8.150 nan 0.000 0.513 110 c N 1.662 120.174 118.600 -0.148 0.000 2.391 110 c HA 0.866 5.423 4.570 -0.022 0.000 0.339 110 c C 0.297 174.053 174.090 -0.556 0.000 1.205 110 c CA -0.421 55.589 56.329 -0.532 0.000 1.937 110 c CB 0.668 42.517 42.510 -1.102 0.000 2.341 110 c HN 0.969 nan 8.230 nan 0.000 0.516 111 E N -0.233 119.672 120.200 -0.492 0.000 2.407 111 E HA 0.564 4.901 4.350 -0.022 0.000 0.279 111 E C -0.160 176.413 176.600 -0.045 0.000 1.012 111 E CA -0.006 56.306 56.400 -0.146 0.000 0.800 111 E CB 2.182 31.853 29.700 -0.048 0.000 1.276 111 E HN 1.299 nan 8.360 nan 0.000 0.452 112 G N 1.757 110.619 108.800 0.104 0.000 2.698 112 G HA2 -0.192 3.755 3.960 -0.022 0.000 0.225 112 G HA3 -0.192 3.755 3.960 -0.022 0.000 0.225 112 G C -0.974 174.009 174.900 0.138 0.000 1.345 112 G CA -0.474 44.680 45.100 0.091 0.000 0.871 112 G HN 0.435 nan 8.290 nan 0.000 0.540 113 N N 1.318 120.063 118.700 0.075 0.000 2.533 113 N HA 0.490 5.217 4.740 -0.022 0.000 0.289 113 N C -1.868 173.664 175.510 0.036 0.000 1.103 113 N CA -0.667 52.421 53.050 0.063 0.000 0.877 113 N CB 1.605 40.117 38.487 0.042 0.000 1.419 113 N HN 0.737 nan 8.380 nan 0.000 0.517 114 P HA 0.088 nan 4.420 nan 0.000 0.271 114 P C -0.629 176.730 177.300 0.099 0.000 1.233 114 P CA -0.124 63.010 63.100 0.056 0.000 0.789 114 P CB 0.672 32.392 31.700 0.033 0.000 0.951 115 Y N 1.705 121.976 120.300 -0.048 0.000 2.674 115 Y HA 0.291 4.829 4.550 -0.020 0.000 0.354 115 Y C 0.277 176.128 175.900 -0.081 0.000 1.089 115 Y CA -0.277 57.783 58.100 -0.066 0.000 1.444 115 Y CB -0.486 37.919 38.460 -0.092 0.000 1.187 115 Y HN 0.195 nan 8.280 nan 0.000 0.523 116 V N 4.385 124.180 119.914 -0.198 0.000 3.074 116 V HA 0.750 4.857 4.120 -0.022 0.000 0.314 116 V C -2.810 173.128 176.094 -0.260 0.000 1.117 116 V CA -3.162 59.022 62.300 -0.194 0.000 1.014 116 V CB 1.946 33.710 31.823 -0.098 0.000 1.057 116 V HN 0.476 nan 8.190 nan 0.000 0.438 117 P HA 0.261 nan 4.420 nan 0.000 0.271 117 P C 0.403 177.609 177.300 -0.156 0.000 1.216 117 P CA 0.251 63.253 63.100 -0.164 0.000 0.771 117 P CB 1.326 32.969 31.700 -0.096 0.000 0.864 118 V N -0.760 119.035 119.914 -0.198 0.000 3.485 118 V HA 0.374 4.481 4.120 -0.022 0.000 0.280 118 V C 0.163 175.942 176.094 -0.525 0.000 1.495 118 V CA 0.527 62.626 62.300 -0.335 0.000 1.018 118 V CB -0.532 31.058 31.823 -0.389 0.000 0.818 118 V HN 0.470 nan 8.190 nan 0.000 0.436 119 H N -0.233 118.830 119.070 -0.011 0.000 2.930 119 H HA 0.516 5.072 4.556 0.000 0.000 0.371 119 H C -1.934 173.426 175.328 0.052 0.000 1.169 119 H CA -0.948 55.114 56.048 0.025 0.000 1.157 119 H CB 2.340 32.105 29.762 0.006 0.000 1.789 119 H HN 0.244 nan 8.280 nan 0.000 0.547 120 F N 2.016 122.023 119.950 0.095 0.000 2.334 120 F HA 0.135 4.644 4.527 -0.029 0.000 0.367 120 F C 1.023 176.836 175.800 0.022 0.000 1.115 120 F CA -0.299 57.718 58.000 0.028 0.000 1.116 120 F CB 0.592 39.584 39.000 -0.014 0.000 1.230 120 F HN 0.579 nan 8.300 nan 0.000 0.484 121 D N 3.455 123.773 120.400 -0.137 0.000 2.137 121 D HA 0.330 4.957 4.640 -0.022 0.000 0.202 121 D C 0.099 176.389 176.300 -0.016 0.000 0.970 121 D CA 1.411 55.375 54.000 -0.059 0.000 0.837 121 D CB 0.364 41.104 40.800 -0.101 0.000 0.981 121 D HN 0.624 nan 8.370 nan 0.000 0.475 122 A N -1.425 121.286 122.820 -0.182 0.000 2.402 122 A HA 0.521 4.828 4.320 -0.022 0.000 0.295 122 A C -1.629 175.951 177.584 -0.006 0.000 1.001 122 A CA -0.457 51.609 52.037 0.048 0.000 0.592 122 A CB 0.516 19.538 19.000 0.036 0.000 1.404 122 A HN 0.112 nan 8.150 nan 0.000 0.493 123 S N -0.091 115.708 115.700 0.166 0.000 2.707 123 S HA 0.681 5.138 4.470 -0.022 0.000 0.303 123 S C -0.126 174.545 174.600 0.119 0.000 1.132 123 S CA -0.095 58.203 58.200 0.163 0.000 1.046 123 S CB 0.647 64.010 63.200 0.271 0.000 1.004 123 S HN 2.001 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.982 119.914 0.114 0.000 2.409 124 V HA 0.000 4.107 4.120 -0.022 0.000 0.244 124 V CA 0.000 62.364 62.300 0.106 0.000 1.235 124 V CB 0.000 31.857 31.823 0.057 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556