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 3hsa_1_C DATA FIRST_RESID 14 DATA SEQUENCE VDLGXLAAEL SPILGDNEEL QLAYXXVRDL FVFTSXRLIL IDXQGVTGXX DATA SEQUENCE VSYHSIPYXA IVHFQVETAG TFDXDAELXL WISGQHEPLV XELXRGTDVV DATA SEQUENCE GIQXTIARYA LG 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.090 176.094 -0.006 0.000 1.182 14 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 14 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 15 D N 4.029 124.431 120.400 0.003 0.000 2.359 15 D HA 0.267 4.907 4.640 -0.000 0.000 0.250 15 D C 1.022 177.326 176.300 0.006 0.000 1.264 15 D CA 0.130 54.131 54.000 0.003 0.000 0.911 15 D CB 1.215 42.019 40.800 0.006 0.000 1.056 15 D HN 0.528 nan 8.370 nan 0.000 0.499 16 L N 2.941 124.165 121.223 0.003 0.000 2.093 16 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 16 L C 1.820 178.699 176.870 0.015 0.000 1.085 16 L CA 0.730 55.576 54.840 0.011 0.000 0.755 16 L CB -0.494 41.570 42.059 0.009 0.000 0.904 16 L HN 0.381 nan 8.230 nan 0.000 0.435 20 A N 0.698 123.531 122.820 0.021 0.000 1.908 20 A HA 0.036 4.356 4.320 -0.000 0.000 0.218 20 A C 2.256 179.846 177.584 0.010 0.000 1.181 20 A CA 2.745 54.793 52.037 0.018 0.000 0.627 20 A CB -0.997 18.016 19.000 0.020 0.000 0.818 20 A HN 0.712 nan 8.150 nan 0.000 0.445 21 A N -0.409 122.417 122.820 0.009 0.000 1.930 21 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 21 A C 1.917 179.501 177.584 -0.000 0.000 1.175 21 A CA 1.569 53.608 52.037 0.003 0.000 0.627 21 A CB -0.466 18.536 19.000 0.004 0.000 0.815 21 A HN 0.641 nan 8.150 nan 0.000 0.443 22 E N -0.399 119.804 120.200 0.005 0.000 2.152 22 E HA -0.038 4.312 4.350 -0.000 0.000 0.192 22 E C 1.619 178.216 176.600 -0.006 0.000 0.983 22 E CA 0.788 57.191 56.400 0.004 0.000 0.818 22 E CB -0.157 29.553 29.700 0.016 0.000 0.758 22 E HN 0.596 nan 8.360 nan 0.000 0.467 23 L N 0.930 122.152 121.223 -0.002 0.000 2.509 23 L HA -0.037 4.303 4.340 -0.000 0.000 0.222 23 L C 2.403 179.254 176.870 -0.032 0.000 1.123 23 L CA 0.295 55.125 54.840 -0.017 0.000 0.856 23 L CB -0.185 41.876 42.059 0.004 0.000 0.985 23 L HN 0.143 nan 8.230 nan 0.000 0.456 24 S N 0.362 116.049 115.700 -0.021 0.000 2.407 24 S HA -0.141 4.329 4.470 -0.000 0.000 0.235 24 S C -0.429 174.150 174.600 -0.035 0.000 1.036 24 S CA 1.029 59.216 58.200 -0.022 0.000 1.013 24 S CB -1.777 61.415 63.200 -0.013 0.000 0.820 24 S HN 0.280 nan 8.310 nan 0.000 0.476 25 P HA 0.048 nan 4.420 nan 0.000 0.222 25 P C 1.385 178.643 177.300 -0.069 0.000 1.147 25 P CA 0.939 64.004 63.100 -0.057 0.000 0.790 25 P CB -0.269 31.389 31.700 -0.071 0.000 0.780 26 I N -6.254 114.267 120.570 -0.082 0.000 4.082 26 I HA 0.224 4.394 4.170 -0.000 0.000 0.337 26 I C 0.182 176.264 176.117 -0.059 0.000 1.352 26 I CA -0.163 61.086 61.300 -0.086 0.000 1.097 26 I CB -0.075 37.844 38.000 -0.135 0.000 1.048 26 I HN -0.266 nan 8.210 nan 0.000 0.393 27 L N 2.050 123.247 121.223 -0.043 0.000 2.379 27 L HA 0.614 4.954 4.340 -0.000 0.000 0.269 27 L C 1.011 177.868 176.870 -0.022 0.000 1.084 27 L CA -0.644 54.179 54.840 -0.028 0.000 0.802 27 L CB 1.097 43.147 42.059 -0.016 0.000 1.175 27 L HN 0.175 nan 8.230 nan 0.000 0.448 28 G N -0.145 108.646 108.800 -0.015 0.000 2.544 28 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.242 28 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.242 28 G C 0.462 175.361 174.900 -0.002 0.000 1.247 28 G CA -0.334 44.761 45.100 -0.008 0.000 0.840 28 G HN 0.791 nan 8.290 nan 0.000 0.578 29 D N 0.358 120.757 120.400 -0.001 0.000 2.178 29 D HA -0.139 4.500 4.640 -0.000 0.000 0.201 29 D C 1.454 177.759 176.300 0.009 0.000 0.980 29 D CA 1.188 55.190 54.000 0.002 0.000 0.842 29 D CB 0.220 41.020 40.800 0.001 0.000 0.948 29 D HN 0.547 nan 8.370 nan 0.000 0.472 30 N N 0.511 119.218 118.700 0.012 0.000 2.320 30 N HA -0.033 4.707 4.740 -0.000 0.000 0.237 30 N C -0.314 175.213 175.510 0.027 0.000 1.129 30 N CA -0.057 53.005 53.050 0.019 0.000 0.854 30 N CB 0.196 38.694 38.487 0.020 0.000 1.083 30 N HN 0.174 nan 8.380 nan 0.000 0.504 31 E N 0.628 120.843 120.200 0.025 0.000 2.171 31 E HA 0.179 4.528 4.350 -0.000 0.000 0.271 31 E C -1.315 175.309 176.600 0.040 0.000 0.916 31 E CA -0.535 55.885 56.400 0.033 0.000 0.774 31 E CB 1.448 31.159 29.700 0.018 0.000 1.128 31 E HN 0.243 nan 8.360 nan 0.000 0.403 32 E N 4.974 125.211 120.200 0.061 0.000 2.166 32 E HA 0.233 4.582 4.350 -0.000 0.000 0.275 32 E C -0.986 175.663 176.600 0.082 0.000 0.941 32 E CA -0.725 55.715 56.400 0.065 0.000 0.784 32 E CB 1.234 30.978 29.700 0.074 0.000 1.115 32 E HN 0.562 nan 8.360 nan 0.000 0.399 33 L N 4.510 125.774 121.223 0.069 0.000 2.367 33 L HA 0.100 4.440 4.340 -0.000 0.000 0.275 33 L C 0.605 177.536 176.870 0.103 0.000 1.129 33 L CA 0.404 55.293 54.840 0.082 0.000 0.839 33 L CB 0.610 42.704 42.059 0.058 0.000 1.133 33 L HN 0.797 nan 8.230 nan 0.000 0.453 34 Q N 4.292 124.182 119.800 0.150 0.000 2.532 34 Q HA 0.390 4.729 4.340 -0.000 0.000 0.247 34 Q C -0.849 175.231 176.000 0.134 0.000 0.872 34 Q CA 0.185 56.085 55.803 0.162 0.000 0.963 34 Q CB 1.019 29.912 28.738 0.258 0.000 1.159 34 Q HN 0.550 nan 8.270 nan 0.000 0.598 35 L N -0.551 120.779 121.223 0.178 0.000 2.465 35 L HA 0.800 5.139 4.340 -0.000 0.000 0.257 35 L C -1.726 175.239 176.870 0.160 0.000 0.988 35 L CA -1.034 53.858 54.840 0.087 0.000 0.827 35 L CB 2.406 44.501 42.059 0.060 0.000 1.397 35 L HN -0.049 nan 8.230 nan 0.000 0.410 36 A N 1.193 123.990 122.820 -0.039 0.000 2.486 36 A HA 0.871 5.191 4.320 -0.000 0.000 0.300 36 A C -2.011 175.488 177.584 -0.142 0.000 1.048 36 A CA -0.339 51.738 52.037 0.066 0.000 0.696 36 A CB 1.288 20.327 19.000 0.065 0.000 1.278 36 A HN 0.542 nan 8.150 nan 0.000 0.405 41 R N 0.510 121.020 120.500 0.016 0.000 2.437 41 R HA 0.386 4.726 4.340 -0.000 0.000 0.257 41 R C -0.464 175.808 176.300 -0.047 0.000 0.927 41 R CA 0.009 56.099 56.100 -0.018 0.000 1.078 41 R CB 0.439 30.722 30.300 -0.028 0.000 1.161 41 R HN 0.423 nan 8.270 nan 0.000 0.529 42 D N 1.442 121.832 120.400 -0.017 0.000 2.481 42 D HA 0.268 4.908 4.640 -0.000 0.000 0.244 42 D C -1.422 174.871 176.300 -0.012 0.000 1.057 42 D CA -0.619 53.325 54.000 -0.094 0.000 0.848 42 D CB 2.762 43.493 40.800 -0.115 0.000 1.388 42 D HN -0.043 nan 8.370 nan 0.000 0.475 43 L N 2.539 123.692 121.223 -0.116 0.000 2.372 43 L HA 0.444 4.783 4.340 -0.000 0.000 0.274 43 L C -1.707 175.121 176.870 -0.070 0.000 0.988 43 L CA -0.491 54.361 54.840 0.021 0.000 0.833 43 L CB 0.850 42.908 42.059 -0.002 0.000 1.236 43 L HN 0.127 nan 8.230 nan 0.000 0.410 44 F N 5.271 125.254 119.950 0.054 0.000 2.371 44 F HA 0.503 5.030 4.527 -0.000 0.000 0.363 44 F C 0.116 175.928 175.800 0.020 0.000 1.122 44 F CA -0.549 57.446 58.000 -0.009 0.000 1.129 44 F CB 1.367 40.444 39.000 0.127 0.000 1.173 44 F HN 0.121 nan 8.300 nan 0.000 0.489 45 V N 5.029 124.925 119.914 -0.031 0.000 2.370 45 V HA 0.320 4.440 4.120 -0.000 0.000 0.283 45 V C -0.495 175.506 176.094 -0.154 0.000 1.023 45 V CA -0.873 61.435 62.300 0.014 0.000 0.857 45 V CB 0.927 32.749 31.823 -0.002 0.000 0.985 45 V HN 0.388 nan 8.190 nan 0.000 0.443 46 F N 3.556 123.554 119.950 0.080 0.000 2.361 46 F HA 0.525 5.052 4.527 -0.000 0.000 0.364 46 F C 0.973 176.784 175.800 0.018 0.000 1.120 46 F CA -0.339 57.666 58.000 0.007 0.000 1.102 46 F CB 1.624 40.604 39.000 -0.032 0.000 1.183 46 F HN 0.591 nan 8.300 nan 0.000 0.476 47 T N -0.523 114.097 114.554 0.110 0.000 2.910 47 T HA 0.583 4.933 4.350 -0.000 0.000 0.279 47 T C 0.548 175.384 174.700 0.227 0.000 0.989 47 T CA -0.658 61.517 62.100 0.125 0.000 0.968 47 T CB 1.181 70.071 68.868 0.036 0.000 1.135 47 T HN 0.537 nan 8.240 nan 0.000 0.562 51 L N 1.857 122.589 121.223 -0.818 0.000 2.281 51 L HA 0.508 4.847 4.340 -0.000 0.000 0.285 51 L C -0.884 175.736 176.870 -0.417 0.000 1.074 51 L CA -0.215 54.271 54.840 -0.589 0.000 0.817 51 L CB 0.879 42.615 42.059 -0.538 0.000 1.168 51 L HN 0.602 nan 8.230 nan 0.000 0.434 52 I N 6.563 126.938 120.570 -0.326 0.000 2.306 52 I HA 0.193 4.363 4.170 -0.000 0.000 0.288 52 I C -0.723 175.246 176.117 -0.248 0.000 1.036 52 I CA -0.686 60.491 61.300 -0.205 0.000 1.221 52 I CB 1.254 39.199 38.000 -0.091 0.000 1.385 52 I HN 0.438 nan 8.210 nan 0.000 0.472 53 L N 9.003 130.051 121.223 -0.292 0.000 2.261 53 L HA 0.475 4.815 4.340 -0.000 0.000 0.289 53 L C -0.344 176.345 176.870 -0.302 0.000 1.059 53 L CA -0.045 54.547 54.840 -0.414 0.000 0.816 53 L CB 0.353 42.119 42.059 -0.489 0.000 1.191 53 L HN 0.373 nan 8.230 nan 0.000 0.431 54 I N 4.819 125.195 120.570 -0.324 0.000 2.330 54 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 54 I C -0.260 175.657 176.117 -0.332 0.000 1.001 54 I CA -0.483 60.609 61.300 -0.347 0.000 1.193 54 I CB 1.427 39.249 38.000 -0.297 0.000 1.345 54 I HN 0.531 nan 8.210 nan 0.000 0.461 58 G N -0.360 108.420 108.800 -0.034 0.000 2.641 58 G HA2 0.449 4.409 3.960 -0.000 0.000 0.239 58 G HA3 0.449 4.409 3.960 -0.000 0.000 0.239 58 G C 0.933 175.822 174.900 -0.019 0.000 1.402 58 G CA 0.066 45.152 45.100 -0.023 0.000 1.046 58 G HN 0.599 nan 8.290 nan 0.000 0.565 59 V N -1.547 118.359 119.914 -0.013 0.000 2.594 59 V HA -0.081 4.039 4.120 -0.000 0.000 0.253 59 V C 2.319 178.406 176.094 -0.011 0.000 1.069 59 V CA 2.477 64.771 62.300 -0.010 0.000 1.082 59 V CB -1.339 30.480 31.823 -0.007 0.000 0.680 59 V HN 0.771 nan 8.190 nan 0.000 0.469 60 T N -2.363 112.183 114.554 -0.013 0.000 3.086 60 T HA 0.411 4.761 4.350 -0.000 0.000 0.250 60 T C 1.055 175.745 174.700 -0.017 0.000 1.074 60 T CA 0.362 62.454 62.100 -0.013 0.000 0.988 60 T CB -0.329 68.532 68.868 -0.012 0.000 0.988 60 T HN 0.782 nan 8.240 nan 0.000 0.530 65 S N 3.245 118.764 115.700 -0.300 0.000 2.475 65 S HA 0.734 5.204 4.470 -0.000 0.000 0.281 65 S C -1.265 173.104 174.600 -0.386 0.000 1.198 65 S CA -0.224 57.840 58.200 -0.228 0.000 1.063 65 S CB 0.292 63.393 63.200 -0.166 0.000 0.972 65 S HN 0.515 nan 8.310 nan 0.000 0.486 66 Y N 4.140 124.404 120.300 -0.059 0.000 2.478 66 Y HA 0.309 4.858 4.550 -0.000 0.000 0.329 66 Y C 0.325 176.216 175.900 -0.015 0.000 0.967 66 Y CA -0.650 57.420 58.100 -0.050 0.000 1.255 66 Y CB 0.761 39.189 38.460 -0.052 0.000 1.103 66 Y HN 0.725 nan 8.280 nan 0.000 0.497 67 H N 1.948 120.984 119.070 -0.056 0.000 2.595 67 H HA 0.466 5.022 4.556 -0.000 0.000 0.313 67 H C -0.677 174.583 175.328 -0.113 0.000 1.023 67 H CA -0.591 55.405 56.048 -0.088 0.000 1.218 67 H CB 0.809 30.493 29.762 -0.130 0.000 1.403 67 H HN 0.550 nan 8.280 nan 0.000 0.477 68 S N 6.437 122.212 115.700 0.125 0.000 2.430 68 S HA 0.275 4.745 4.470 -0.000 0.000 0.289 68 S C 0.020 174.565 174.600 -0.091 0.000 1.143 68 S CA -0.521 57.654 58.200 -0.041 0.000 1.067 68 S CB 0.166 63.347 63.200 -0.031 0.000 0.964 68 S HN 0.525 nan 8.310 nan 0.000 0.485 69 I N 5.439 125.859 120.570 -0.250 0.000 2.464 69 I HA 0.287 4.457 4.170 -0.000 0.000 0.277 69 I C -2.483 173.445 176.117 -0.314 0.000 1.040 69 I CA -2.460 58.681 61.300 -0.264 0.000 1.153 69 I CB 1.429 39.220 38.000 -0.348 0.000 1.274 69 I HN 0.295 nan 8.210 nan 0.000 0.469 70 P HA -0.029 nan 4.420 nan 0.000 0.266 70 P C -0.563 176.618 177.300 -0.200 0.000 1.193 70 P CA 0.230 63.172 63.100 -0.264 0.000 0.770 70 P CB 0.291 31.929 31.700 -0.103 0.000 0.836 74 I N 2.798 123.454 120.570 0.144 0.000 2.329 74 I HA 0.117 4.287 4.170 -0.000 0.000 0.295 74 I C 1.675 177.945 176.117 0.254 0.000 1.109 74 I CA 0.000 61.414 61.300 0.189 0.000 1.297 74 I CB 1.282 39.405 38.000 0.205 0.000 1.433 74 I HN 0.262 nan 8.210 nan 0.000 0.509 75 V N 2.957 123.027 119.914 0.260 0.000 2.825 75 V HA 0.120 4.240 4.120 -0.000 0.000 0.246 75 V C 0.471 176.804 176.094 0.398 0.000 1.068 75 V CA 0.670 63.145 62.300 0.292 0.000 1.088 75 V CB -0.990 30.995 31.823 0.270 0.000 0.733 75 V HN 0.901 nan 8.190 nan 0.000 0.468 76 H N -1.081 118.171 119.070 0.304 0.000 2.981 76 H HA 0.743 5.299 4.556 -0.000 0.000 0.327 76 H C -1.096 174.588 175.328 0.593 0.000 1.342 76 H CA -0.924 55.272 56.048 0.246 0.000 1.123 76 H CB 1.442 31.157 29.762 -0.077 0.000 1.851 76 H HN 0.271 nan 8.280 nan 0.000 0.531 77 F N -1.256 118.937 119.950 0.405 0.000 2.668 77 F HA 0.627 5.153 4.527 -0.000 0.000 0.309 77 F C -1.632 174.415 175.800 0.411 0.000 1.117 77 F CA -0.908 57.331 58.000 0.400 0.000 0.951 77 F CB 2.251 41.376 39.000 0.208 0.000 1.323 77 F HN 0.854 nan 8.300 nan 0.000 0.451 78 Q N 1.677 121.782 119.800 0.508 0.000 2.340 78 Q HA 0.743 5.083 4.340 -0.000 0.000 0.276 78 Q C -2.468 173.668 176.000 0.226 0.000 1.048 78 Q CA -0.907 55.095 55.803 0.332 0.000 0.832 78 Q CB 3.245 32.244 28.738 0.436 0.000 1.373 78 Q HN 0.809 nan 8.270 nan 0.000 0.409 79 V N 2.614 122.626 119.914 0.163 0.000 2.540 79 V HA 0.553 4.673 4.120 -0.000 0.000 0.302 79 V C -0.800 175.335 176.094 0.068 0.000 1.035 79 V CA -0.577 61.781 62.300 0.096 0.000 0.873 79 V CB 1.743 33.613 31.823 0.078 0.000 0.992 79 V HN 0.843 nan 8.190 nan 0.000 0.428 80 E N 2.013 122.240 120.200 0.045 0.000 2.343 80 E HA 0.590 4.940 4.350 -0.000 0.000 0.270 80 E C -0.379 176.229 176.600 0.014 0.000 0.895 80 E CA -0.629 55.791 56.400 0.033 0.000 0.767 80 E CB 2.210 31.936 29.700 0.043 0.000 1.248 80 E HN 0.821 nan 8.360 nan 0.000 0.440 81 T N 0.158 114.713 114.554 0.002 0.000 2.898 81 T HA 0.665 5.015 4.350 -0.000 0.000 0.301 81 T C 0.097 174.796 174.700 -0.002 0.000 1.049 81 T CA -0.155 61.939 62.100 -0.010 0.000 1.095 81 T CB 1.308 70.157 68.868 -0.032 0.000 0.976 81 T HN 0.555 nan 8.240 nan 0.000 0.539 82 A N 0.713 123.533 122.820 0.001 0.000 2.557 82 A HA 0.952 5.271 4.320 -0.000 0.000 0.292 82 A C 0.310 177.906 177.584 0.020 0.000 1.139 82 A CA -0.270 51.773 52.037 0.011 0.000 0.665 82 A CB 0.820 19.827 19.000 0.012 0.000 1.285 82 A HN 2.466 nan 8.150 nan 0.000 0.433 83 G N -1.003 107.814 108.800 0.028 0.000 2.829 83 G HA2 0.292 4.251 3.960 -0.000 0.000 0.628 83 G HA3 0.292 4.251 3.960 -0.000 0.000 0.628 83 G C 0.241 175.177 174.900 0.061 0.000 1.412 83 G CA 0.343 45.468 45.100 0.041 0.000 0.864 83 G HN 2.212 nan 8.290 nan 0.000 0.544 84 T N -0.580 114.021 114.554 0.077 0.000 2.934 84 T HA 0.346 4.696 4.350 -0.000 0.000 0.306 84 T C 1.010 175.839 174.700 0.215 0.000 1.042 84 T CA 1.805 63.975 62.100 0.115 0.000 1.145 84 T CB -0.386 68.537 68.868 0.092 0.000 0.982 84 T HN 1.975 nan 8.240 nan 0.000 0.544 85 F N 3.217 123.171 119.950 0.007 0.000 3.069 85 F HA -0.288 4.239 4.527 -0.000 0.000 0.285 85 F C 0.459 176.263 175.800 0.007 0.000 0.827 85 F CA 1.570 59.574 58.000 0.007 0.000 1.108 85 F CB -1.878 37.125 39.000 0.006 0.000 1.252 85 F HN 1.035 nan 8.300 nan 0.000 0.483 89 A N 0.018 122.839 122.820 0.002 0.000 2.469 89 A HA 0.713 5.033 4.320 -0.000 0.000 0.299 89 A C -1.165 176.420 177.584 0.001 0.000 1.098 89 A CA -0.490 51.546 52.037 -0.002 0.000 0.737 89 A CB 2.164 21.157 19.000 -0.012 0.000 1.312 89 A HN 0.428 nan 8.150 nan 0.000 0.414 90 E N 0.631 120.833 120.200 0.003 0.000 2.224 90 E HA 0.543 4.893 4.350 -0.000 0.000 0.265 90 E C -1.440 175.161 176.600 0.002 0.000 0.878 90 E CA -0.553 55.848 56.400 0.002 0.000 0.759 90 E CB 1.572 31.273 29.700 0.001 0.000 1.164 90 E HN 0.638 nan 8.360 nan 0.000 0.414 94 W N 5.095 126.310 121.300 -0.141 0.000 2.351 94 W HA 0.588 5.247 4.660 -0.000 0.000 0.311 94 W C -0.218 176.252 176.519 -0.081 0.000 1.168 94 W CA -0.416 56.805 57.345 -0.207 0.000 1.200 94 W CB 1.677 30.774 29.460 -0.606 0.000 1.221 94 W HN 0.267 nan 8.180 nan 0.000 0.519 95 I N 2.013 122.680 120.570 0.161 0.000 2.603 95 I HA 0.093 4.263 4.170 -0.000 0.000 0.300 95 I C 0.677 176.869 176.117 0.126 0.000 1.017 95 I CA -0.777 60.591 61.300 0.114 0.000 1.098 95 I CB 1.931 39.964 38.000 0.053 0.000 1.279 95 I HN 0.159 nan 8.210 nan 0.000 0.437 96 S N 3.165 118.932 115.700 0.112 0.000 2.563 96 S HA 0.248 4.718 4.470 -0.000 0.000 0.294 96 S C 1.098 175.743 174.600 0.076 0.000 1.279 96 S CA 1.184 59.446 58.200 0.103 0.000 1.069 96 S CB 0.026 63.278 63.200 0.087 0.000 0.828 96 S HN 1.098 nan 8.310 nan 0.000 0.497 97 G N 3.666 112.512 108.800 0.076 0.000 2.241 97 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.244 97 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.244 97 G C 0.110 175.008 174.900 -0.003 0.000 0.998 97 G CA 0.178 45.303 45.100 0.041 0.000 0.621 97 G HN 0.673 nan 8.290 nan 0.000 0.519 98 Q N -0.645 119.173 119.800 0.030 0.000 2.249 98 Q HA 0.568 4.908 4.340 -0.000 0.000 0.226 98 Q C 1.070 177.126 176.000 0.093 0.000 0.983 98 Q CA -0.066 55.723 55.803 -0.023 0.000 0.930 98 Q CB 0.517 29.285 28.738 0.049 0.000 1.193 98 Q HN 0.696 nan 8.270 nan 0.000 0.508 99 H N -0.883 118.267 119.070 0.134 0.000 2.557 99 H HA 0.247 4.803 4.556 -0.000 0.000 0.281 99 H C -0.193 175.272 175.328 0.228 0.000 0.990 99 H CA 0.083 56.222 56.048 0.152 0.000 1.278 99 H CB 1.110 30.933 29.762 0.102 0.000 1.451 99 H HN 0.432 nan 8.280 nan 0.000 0.516 100 E N 1.074 121.444 120.200 0.283 0.000 2.367 100 E HA 0.258 4.608 4.350 -0.000 0.000 0.273 100 E C -2.577 174.018 176.600 -0.008 0.000 0.903 100 E CA -2.178 54.342 56.400 0.199 0.000 0.764 100 E CB 2.846 32.623 29.700 0.129 0.000 1.252 100 E HN 0.037 nan 8.360 nan 0.000 0.446 101 P HA 0.210 nan 4.420 nan 0.000 0.281 101 P C -0.907 176.192 177.300 -0.335 0.000 1.264 101 P CA -0.750 61.974 63.100 -0.626 0.000 0.824 101 P CB 0.817 31.612 31.700 -1.507 0.000 1.092 102 L N 1.633 122.690 121.223 -0.276 0.000 2.367 102 L HA 0.224 4.564 4.340 -0.000 0.000 0.275 102 L C -0.123 176.630 176.870 -0.196 0.000 1.129 102 L CA 0.050 54.790 54.840 -0.167 0.000 0.839 102 L CB 0.370 42.361 42.059 -0.113 0.000 1.133 102 L HN 0.135 nan 8.230 nan 0.000 0.453 109 G N 1.094 109.907 108.800 0.022 0.000 2.232 109 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.226 109 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.226 109 G C 0.037 174.956 174.900 0.031 0.000 0.996 109 G CA 0.189 45.304 45.100 0.027 0.000 0.626 109 G HN 0.618 nan 8.290 nan 0.000 0.509 110 T N 1.300 115.869 114.554 0.025 0.000 2.898 110 T HA 0.413 4.763 4.350 -0.000 0.000 0.301 110 T C 0.039 174.744 174.700 0.009 0.000 1.049 110 T CA 0.523 62.637 62.100 0.024 0.000 1.095 110 T CB 1.303 70.172 68.868 0.003 0.000 0.976 110 T HN 0.194 nan 8.240 nan 0.000 0.539 111 D N 2.625 123.040 120.400 0.024 0.000 2.619 111 D HA 0.146 4.786 4.640 -0.000 0.000 0.224 111 D C 1.218 177.449 176.300 -0.116 0.000 1.133 111 D CA -0.260 53.748 54.000 0.014 0.000 1.017 111 D CB -0.371 40.525 40.800 0.159 0.000 1.077 111 D HN 0.207 nan 8.370 nan 0.000 0.503 112 V N 1.981 121.836 119.914 -0.098 0.000 2.343 112 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 112 V C 2.456 178.473 176.094 -0.128 0.000 1.051 112 V CA 1.162 63.386 62.300 -0.126 0.000 1.036 112 V CB -0.311 31.472 31.823 -0.067 0.000 0.654 112 V HN 0.377 nan 8.190 nan 0.000 0.451 113 V N 0.869 120.735 119.914 -0.081 0.000 2.379 113 V HA -0.108 4.012 4.120 -0.000 0.000 0.245 113 V C 2.627 178.665 176.094 -0.095 0.000 1.044 113 V CA 2.024 64.285 62.300 -0.065 0.000 1.036 113 V CB -1.337 30.468 31.823 -0.031 0.000 0.664 113 V HN 0.595 nan 8.190 nan 0.000 0.453 114 G N 0.026 108.769 108.800 -0.095 0.000 2.421 114 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 114 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 114 G C 1.597 176.307 174.900 -0.317 0.000 1.171 114 G CA 1.011 46.063 45.100 -0.080 0.000 0.775 114 G HN 0.450 nan 8.290 nan 0.000 0.543 115 I N 0.618 120.798 120.570 -0.651 0.000 2.194 115 I HA -0.155 4.015 4.170 -0.000 0.000 0.246 115 I C 2.030 177.892 176.117 -0.424 0.000 1.093 115 I CA 0.781 61.588 61.300 -0.822 0.000 1.355 115 I CB -0.337 37.155 38.000 -0.846 0.000 1.046 115 I HN 0.301 nan 8.210 nan 0.000 0.413 119 I N 2.509 122.933 120.570 -0.244 0.000 2.208 119 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 119 I C 2.892 178.857 176.117 -0.253 0.000 1.097 119 I CA 1.731 62.900 61.300 -0.218 0.000 1.363 119 I CB -0.307 37.389 38.000 -0.507 0.000 1.051 119 I HN 0.381 nan 8.210 nan 0.000 0.413 120 A N 0.849 123.561 122.820 -0.180 0.000 1.908 120 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 120 A C 2.368 179.933 177.584 -0.032 0.000 1.181 120 A CA 1.729 53.782 52.037 0.027 0.000 0.627 120 A CB -0.577 18.484 19.000 0.102 0.000 0.818 120 A HN 0.339 nan 8.150 nan 0.000 0.445 121 R N -2.262 118.156 120.500 -0.137 0.000 2.115 121 R HA -0.082 4.258 4.340 -0.000 0.000 0.230 121 R C 1.802 177.897 176.300 -0.341 0.000 1.111 121 R CA 1.638 57.587 56.100 -0.252 0.000 0.976 121 R CB -0.339 29.736 30.300 -0.374 0.000 0.870 121 R HN 0.677 nan 8.270 nan 0.000 0.445 122 Y N -0.956 119.188 120.300 -0.259 0.000 2.397 122 Y HA 0.176 4.725 4.550 -0.000 0.000 0.292 122 Y C 2.071 177.834 175.900 -0.227 0.000 1.115 122 Y CA 0.721 58.564 58.100 -0.428 0.000 1.208 122 Y CB 0.241 38.139 38.460 -0.938 0.000 1.046 122 Y HN 0.034 nan 8.280 nan 0.000 0.552 123 A N -1.145 121.716 122.820 0.068 0.000 2.308 123 A HA 0.240 4.560 4.320 -0.000 0.000 0.217 123 A C 1.616 179.309 177.584 0.183 0.000 1.216 123 A CA 0.290 52.426 52.037 0.165 0.000 0.864 123 A CB -0.398 18.704 19.000 0.171 0.000 0.902 123 A HN 0.423 nan 8.150 nan 0.000 0.499 124 L N -1.822 119.475 121.223 0.124 0.000 2.388 124 L HA 0.406 4.746 4.340 -0.000 0.000 0.209 124 L C 1.206 178.122 176.870 0.076 0.000 1.061 124 L CA 0.696 55.610 54.840 0.123 0.000 0.834 124 L CB 0.273 42.402 42.059 0.116 0.000 1.029 124 L HN 0.469 nan 8.230 nan 0.000 0.473 125 G N 0.000 108.826 108.800 0.043 0.000 5.446 125 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 125 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 125 G CA 0.000 45.118 45.100 0.031 0.000 0.502 125 G HN 0.000 nan 8.290 nan 0.000 0.925