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 2w0l_1_B DATA FIRST_RESID 1 DATA SEQUENCE NFMLTQPPSX VSESPGKTVT IScTRSGIAS NYVQWYQQRP GSSPTTVIYE DATA SEQUENCE DNQRPSGVPD RFSGSDSSNS ASLTISGLKT EDEADYYcQS YDSSHVVFGG DATA SEQUENCE GTKLTVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.615 175.510 0.174 0.000 1.280 1 N CA 0.000 53.085 53.050 0.058 0.000 0.885 1 N CB 0.000 38.504 38.487 0.028 0.000 1.341 2 F N 0.177 120.140 119.950 0.022 0.000 2.662 2 F HA 0.761 5.288 4.527 0.000 0.000 0.312 2 F C -1.284 174.525 175.800 0.016 0.000 1.113 2 F CA -1.034 56.975 58.000 0.015 0.000 0.951 2 F CB 1.200 40.205 39.000 0.008 0.000 1.344 2 F HN -0.222 nan 8.300 nan 0.000 0.462 3 M N 2.374 122.106 119.600 0.220 0.000 2.644 3 M HA 0.594 5.074 4.480 -0.001 0.000 0.316 3 M C -1.373 175.076 176.300 0.249 0.000 1.200 3 M CA -0.831 54.549 55.300 0.132 0.000 0.944 3 M CB 2.407 35.061 32.600 0.090 0.000 1.691 3 M HN 0.598 nan 8.290 nan 0.000 0.471 4 L N 1.538 122.862 121.223 0.167 0.000 2.319 4 L HA 0.486 4.825 4.340 -0.001 0.000 0.281 4 L C -0.076 176.860 176.870 0.110 0.000 1.005 4 L CA -0.650 54.278 54.840 0.147 0.000 0.828 4 L CB 1.675 43.801 42.059 0.112 0.000 1.227 4 L HN 0.702 nan 8.230 nan 0.000 0.415 5 T N 0.412 115.027 114.554 0.101 0.000 2.824 5 T HA 0.610 4.960 4.350 -0.001 0.000 0.280 5 T C -0.464 174.299 174.700 0.105 0.000 0.995 5 T CA -0.629 61.528 62.100 0.096 0.000 1.009 5 T CB 1.811 70.728 68.868 0.081 0.000 0.955 5 T HN 0.584 nan 8.240 nan 0.000 0.452 6 Q N 2.411 122.279 119.800 0.113 0.000 2.413 6 Q HA 0.522 4.862 4.340 -0.001 0.000 0.276 6 Q C -2.574 173.488 176.000 0.103 0.000 1.099 6 Q CA -2.418 53.465 55.803 0.134 0.000 0.814 6 Q CB 2.412 31.247 28.738 0.162 0.000 1.379 6 Q HN 0.605 nan 8.270 nan 0.000 0.436 7 P HA 0.106 nan 4.420 nan 0.000 0.276 7 P C -2.326 175.012 177.300 0.063 0.000 1.230 7 P CA -1.242 61.899 63.100 0.068 0.000 0.776 7 P CB 0.887 32.620 31.700 0.055 0.000 0.888 8 P HA -0.074 nan 4.420 nan 0.000 0.221 8 P C 0.254 177.577 177.300 0.038 0.000 1.150 8 P CA 1.165 64.292 63.100 0.045 0.000 0.800 8 P CB 0.189 31.913 31.700 0.040 0.000 0.787 12 S N 3.851 119.544 115.700 -0.012 0.000 2.556 12 S HA 0.990 5.459 4.470 -0.001 0.000 0.271 12 S C -1.248 173.339 174.600 -0.022 0.000 1.135 12 S CA -0.593 57.601 58.200 -0.009 0.000 0.858 12 S CB 2.481 65.681 63.200 -0.000 0.000 1.114 12 S HN 1.283 nan 8.310 nan 0.000 0.468 13 E N 0.085 120.271 120.200 -0.023 0.000 2.396 13 E HA 0.570 4.920 4.350 -0.001 0.000 0.280 13 E C -1.356 175.228 176.600 -0.027 0.000 1.065 13 E CA -0.376 56.005 56.400 -0.032 0.000 0.831 13 E CB 1.966 31.635 29.700 -0.052 0.000 1.272 13 E HN 0.682 nan 8.360 nan 0.000 0.443 14 S N 2.381 118.065 115.700 -0.027 0.000 2.617 14 S HA 0.515 4.985 4.470 -0.001 0.000 0.269 14 S C -2.370 172.214 174.600 -0.027 0.000 1.292 14 S CA -0.938 57.249 58.200 -0.022 0.000 1.010 14 S CB 0.671 63.859 63.200 -0.020 0.000 0.944 14 S HN 0.352 nan 8.310 nan 0.000 0.536 15 P HA 0.145 nan 4.420 nan 0.000 0.265 15 P C 0.902 178.184 177.300 -0.030 0.000 1.187 15 P CA 1.021 64.107 63.100 -0.023 0.000 0.766 15 P CB 0.140 31.833 31.700 -0.013 0.000 0.820 16 G N 0.992 109.768 108.800 -0.039 0.000 2.205 16 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.261 16 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.261 16 G C 0.398 175.265 174.900 -0.055 0.000 0.980 16 G CA 0.027 45.100 45.100 -0.044 0.000 0.632 16 G HN 0.498 nan 8.290 nan 0.000 0.533 17 K N 0.230 120.594 120.400 -0.060 0.000 2.362 17 K HA 0.618 4.937 4.320 -0.001 0.000 0.245 17 K C 0.012 176.555 176.600 -0.094 0.000 1.040 17 K CA -0.060 56.187 56.287 -0.067 0.000 0.961 17 K CB 0.436 32.902 32.500 -0.057 0.000 1.252 17 K HN 0.118 nan 8.250 nan 0.000 0.503 18 T N 0.548 115.044 114.554 -0.096 0.000 2.823 18 T HA 0.367 4.717 4.350 -0.001 0.000 0.279 18 T C -0.879 173.747 174.700 -0.125 0.000 0.998 18 T CA -0.611 61.415 62.100 -0.123 0.000 0.994 18 T CB 1.536 70.336 68.868 -0.112 0.000 0.960 18 T HN 0.214 nan 8.240 nan 0.000 0.448 19 V N 3.039 122.855 119.914 -0.163 0.000 2.735 19 V HA 0.685 4.805 4.120 -0.001 0.000 0.310 19 V C -0.652 175.324 176.094 -0.197 0.000 1.061 19 V CA -0.355 61.849 62.300 -0.160 0.000 0.913 19 V CB 2.476 34.205 31.823 -0.157 0.000 1.005 19 V HN 1.012 nan 8.190 nan 0.000 0.428 20 T N 7.254 121.712 114.554 -0.160 0.000 2.829 20 T HA 0.651 5.001 4.350 -0.001 0.000 0.280 20 T C -0.564 174.045 174.700 -0.151 0.000 0.999 20 T CA -0.156 61.840 62.100 -0.173 0.000 0.983 20 T CB 1.216 70.012 68.868 -0.121 0.000 0.968 20 T HN 0.472 nan 8.240 nan 0.000 0.446 21 I N 3.036 123.484 120.570 -0.203 0.000 2.410 21 I HA 0.349 4.519 4.170 -0.001 0.000 0.286 21 I C 0.520 176.649 176.117 0.019 0.000 1.009 21 I CA -0.701 60.539 61.300 -0.100 0.000 1.111 21 I CB 1.697 39.619 38.000 -0.130 0.000 1.262 21 I HN 0.655 nan 8.210 nan 0.000 0.443 22 S N 4.785 120.565 115.700 0.133 0.000 2.616 22 S HA 0.566 5.035 4.470 -0.001 0.000 0.277 22 S C -0.551 174.248 174.600 0.331 0.000 1.234 22 S CA -0.647 57.682 58.200 0.214 0.000 1.028 22 S CB 1.884 65.153 63.200 0.115 0.000 0.988 22 S HN 0.741 nan 8.310 nan 0.000 0.522 23 c N 3.112 121.903 118.600 0.318 0.000 2.442 23 c HA 0.696 5.266 4.570 -0.001 0.000 0.335 23 c C -0.437 173.720 174.090 0.113 0.000 1.134 23 c CA -0.141 56.302 56.329 0.190 0.000 1.344 23 c CB -0.153 42.386 42.510 0.049 0.000 1.956 23 c HN 0.976 nan 8.230 nan 0.000 0.438 24 T N 5.377 119.984 114.554 0.089 0.000 2.779 24 T HA 0.425 4.774 4.350 -0.001 0.000 0.280 24 T C -0.286 174.449 174.700 0.057 0.000 0.987 24 T CA -0.298 61.840 62.100 0.063 0.000 0.966 24 T CB 0.970 69.875 68.868 0.061 0.000 0.933 24 T HN 0.777 nan 8.240 nan 0.000 0.442 25 R N 2.223 122.734 120.500 0.019 0.000 2.265 25 R HA 0.278 4.618 4.340 -0.001 0.000 0.314 25 R C 1.400 177.707 176.300 0.010 0.000 1.053 25 R CA -0.272 55.827 56.100 -0.002 0.000 0.931 25 R CB 0.437 30.627 30.300 -0.183 0.000 1.024 25 R HN 0.736 nan 8.270 nan 0.000 0.457 26 S N 3.026 118.778 115.700 0.087 0.000 2.603 26 S HA 0.037 4.507 4.470 -0.001 0.000 0.229 26 S C 1.358 175.989 174.600 0.053 0.000 0.972 26 S CA 0.072 58.320 58.200 0.080 0.000 0.935 26 S CB -0.367 62.903 63.200 0.115 0.000 0.769 26 S HN 1.023 nan 8.310 nan 0.000 0.536 27 G N 2.254 111.008 108.800 -0.077 0.000 2.685 27 G HA2 -0.395 3.565 3.960 -0.001 0.000 0.329 27 G HA3 -0.395 3.565 3.960 -0.001 0.000 0.329 27 G C 0.575 175.370 174.900 -0.176 0.000 1.271 27 G CA 0.802 45.828 45.100 -0.124 0.000 1.003 27 G HN 0.816 nan 8.290 nan 0.000 0.549 28 I N 0.509 120.985 120.570 -0.156 0.000 3.616 28 I HA 0.572 4.742 4.170 -0.001 0.000 0.296 28 I C 2.720 178.769 176.117 -0.114 0.000 1.226 28 I CA 1.680 62.893 61.300 -0.146 0.000 1.394 28 I CB 0.067 38.022 38.000 -0.074 0.000 1.171 28 I HN 0.741 nan 8.210 nan 0.000 0.442 29 A N -0.549 122.213 122.820 -0.095 0.000 2.167 29 A HA -0.006 4.314 4.320 -0.001 0.000 0.214 29 A C 2.212 179.721 177.584 -0.126 0.000 1.151 29 A CA 1.267 53.249 52.037 -0.092 0.000 0.735 29 A CB -0.729 18.230 19.000 -0.069 0.000 0.802 29 A HN 0.400 nan 8.150 nan 0.000 0.467 30 S N 0.247 115.871 115.700 -0.127 0.000 2.400 30 S HA -0.077 4.393 4.470 -0.001 0.000 0.232 30 S C 0.421 174.952 174.600 -0.116 0.000 1.025 30 S CA 1.246 59.375 58.200 -0.118 0.000 0.993 30 S CB -0.257 62.874 63.200 -0.115 0.000 0.808 30 S HN 0.801 nan 8.310 nan 0.000 0.478 31 N N -1.286 117.354 118.700 -0.101 0.000 2.329 31 N HA 0.413 5.153 4.740 -0.001 0.000 0.282 31 N C -1.578 173.932 175.510 0.000 0.000 1.198 31 N CA -0.683 52.350 53.050 -0.029 0.000 0.790 31 N CB 0.696 39.269 38.487 0.143 0.000 1.579 31 N HN -0.055 nan 8.380 nan 0.000 0.475 32 Y N 0.212 120.589 120.300 0.129 0.000 2.497 32 Y HA 0.188 4.737 4.550 -0.002 0.000 0.334 32 Y C 0.397 176.340 175.900 0.072 0.000 1.199 32 Y CA -0.277 57.888 58.100 0.109 0.000 1.425 32 Y CB 0.491 39.041 38.460 0.150 0.000 1.291 32 Y HN 0.126 nan 8.280 nan 0.000 0.562 33 V N 4.227 124.271 119.914 0.217 0.000 2.472 33 V HA 0.351 4.471 4.120 -0.001 0.000 0.290 33 V C -0.453 175.629 176.094 -0.020 0.000 1.037 33 V CA -0.845 61.465 62.300 0.016 0.000 0.908 33 V CB 1.420 33.225 31.823 -0.029 0.000 0.985 33 V HN 0.603 nan 8.190 nan 0.000 0.454 34 Q N 2.570 122.263 119.800 -0.179 0.000 2.345 34 Q HA 0.588 4.928 4.340 -0.001 0.000 0.268 34 Q C -1.447 174.311 176.000 -0.403 0.000 1.054 34 Q CA -0.233 55.449 55.803 -0.202 0.000 0.835 34 Q CB 2.228 30.832 28.738 -0.225 0.000 1.339 34 Q HN 0.693 nan 8.270 nan 0.000 0.447 35 W N 1.629 122.790 121.300 -0.231 0.000 2.632 35 W HA 0.604 5.264 4.660 -0.001 0.000 0.328 35 W C -0.975 175.370 176.519 -0.289 0.000 1.044 35 W CA -0.411 56.870 57.345 -0.106 0.000 1.225 35 W CB 1.111 30.605 29.460 0.057 0.000 1.396 35 W HN 0.504 nan 8.180 nan 0.000 0.499 36 Y N 0.945 121.531 120.300 0.477 0.000 2.485 36 Y HA 0.365 4.916 4.550 0.001 0.000 0.345 36 Y C 0.040 176.107 175.900 0.280 0.000 0.998 36 Y CA -1.402 56.902 58.100 0.340 0.000 1.059 36 Y CB 1.909 40.566 38.460 0.327 0.000 1.234 36 Y HN 0.294 nan 8.280 nan 0.000 0.461 37 Q N 2.703 122.639 119.800 0.227 0.000 2.271 37 Q HA 0.346 4.685 4.340 -0.001 0.000 0.258 37 Q C -1.377 174.607 176.000 -0.027 0.000 0.936 37 Q CA -0.759 54.957 55.803 -0.145 0.000 0.909 37 Q CB 1.518 30.161 28.738 -0.158 0.000 1.253 37 Q HN 0.796 nan 8.270 nan 0.000 0.440 38 Q N 3.931 123.670 119.800 -0.100 0.000 2.309 38 Q HA 0.354 4.694 4.340 -0.001 0.000 0.270 38 Q C -1.226 174.742 176.000 -0.052 0.000 1.023 38 Q CA -0.551 55.251 55.803 -0.003 0.000 0.758 38 Q CB 1.337 30.154 28.738 0.132 0.000 1.247 38 Q HN 0.610 nan 8.270 nan 0.000 0.455 39 R N 3.268 123.749 120.500 -0.032 0.000 2.500 39 R HA 0.422 4.762 4.340 -0.001 0.000 0.275 39 R C -2.321 173.977 176.300 -0.004 0.000 1.051 39 R CA -1.895 54.194 56.100 -0.019 0.000 1.088 39 R CB 0.263 30.559 30.300 -0.006 0.000 1.063 39 R HN 0.443 nan 8.270 nan 0.000 0.511 40 P HA -0.028 nan 4.420 nan 0.000 0.264 40 P C 0.606 177.906 177.300 -0.001 0.000 1.193 40 P CA 0.811 63.913 63.100 0.004 0.000 0.763 40 P CB 0.473 32.177 31.700 0.007 0.000 0.810 41 G N 1.585 110.382 108.800 -0.005 0.000 2.179 41 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.260 41 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.260 41 G C 0.386 175.278 174.900 -0.013 0.000 0.977 41 G CA 0.205 45.300 45.100 -0.010 0.000 0.641 41 G HN 0.616 nan 8.290 nan 0.000 0.533 42 S N -0.550 115.143 115.700 -0.012 0.000 2.689 42 S HA 0.807 5.277 4.470 -0.001 0.000 0.306 42 S C 0.506 175.091 174.600 -0.024 0.000 1.104 42 S CA 0.135 58.327 58.200 -0.014 0.000 0.973 42 S CB 1.738 64.935 63.200 -0.005 0.000 1.121 42 S HN 1.342 nan 8.310 nan 0.000 0.523 43 S N 1.128 116.813 115.700 -0.025 0.000 2.632 43 S HA 0.512 4.982 4.470 -0.001 0.000 0.267 43 S C -2.940 171.649 174.600 -0.017 0.000 1.276 43 S CA -1.159 57.017 58.200 -0.040 0.000 0.998 43 S CB -0.318 62.857 63.200 -0.042 0.000 0.953 43 S HN 0.351 nan 8.310 nan 0.000 0.547 44 P HA 0.291 nan 4.420 nan 0.000 0.271 44 P C -0.752 176.636 177.300 0.147 0.000 1.216 44 P CA -0.081 63.043 63.100 0.039 0.000 0.771 44 P CB 0.456 32.078 31.700 -0.131 0.000 0.864 45 T N 2.476 117.164 114.554 0.223 0.000 2.779 45 T HA 0.279 4.629 4.350 -0.001 0.000 0.280 45 T C -0.161 174.704 174.700 0.274 0.000 0.987 45 T CA -0.317 61.898 62.100 0.192 0.000 0.966 45 T CB 0.273 69.186 68.868 0.075 0.000 0.933 45 T HN 0.217 nan 8.240 nan 0.000 0.442 46 T N 3.106 117.800 114.554 0.233 0.000 2.829 46 T HA 0.132 4.482 4.350 -0.001 0.000 0.293 46 T C 1.735 176.441 174.700 0.010 0.000 0.970 46 T CA -0.291 61.834 62.100 0.042 0.000 1.168 46 T CB 0.473 69.362 68.868 0.035 0.000 0.911 46 T HN 0.558 nan 8.240 nan 0.000 0.535 47 V N 1.410 121.320 119.914 -0.007 0.000 3.085 47 V HA 0.443 4.563 4.120 -0.001 0.000 0.245 47 V C 0.501 176.606 176.094 0.019 0.000 1.114 47 V CA 0.368 62.625 62.300 -0.071 0.000 1.108 47 V CB 0.075 31.774 31.823 -0.206 0.000 0.798 47 V HN 0.639 nan 8.190 nan 0.000 0.471 48 I N 1.393 122.021 120.570 0.097 0.000 2.686 48 I HA 0.564 4.734 4.170 -0.001 0.000 0.295 48 I C -1.018 175.165 176.117 0.110 0.000 1.114 48 I CA -0.656 60.702 61.300 0.097 0.000 1.038 48 I CB 2.128 40.244 38.000 0.192 0.000 1.238 48 I HN 0.481 nan 8.210 nan 0.000 0.420 49 Y N 1.285 121.573 120.300 -0.019 0.000 2.605 49 Y HA 0.577 5.128 4.550 0.001 0.000 0.343 49 Y C 0.112 175.951 175.900 -0.101 0.000 1.036 49 Y CA -1.276 56.785 58.100 -0.066 0.000 1.065 49 Y CB 1.031 39.442 38.460 -0.081 0.000 1.288 49 Y HN 0.686 nan 8.280 nan 0.000 0.481 50 E N 2.469 122.585 120.200 -0.139 0.000 2.228 50 E HA -0.303 4.047 4.350 -0.001 0.000 0.213 50 E C -0.466 176.044 176.600 -0.149 0.000 1.282 50 E CA 0.996 57.080 56.400 -0.526 0.000 0.707 50 E CB -1.204 27.997 29.700 -0.833 0.000 1.150 50 E HN 0.854 nan 8.360 nan 0.000 0.362 51 D N -1.802 118.644 120.400 0.078 0.000 3.322 51 D HA -0.283 4.356 4.640 -0.001 0.000 0.190 51 D C 0.701 177.049 176.300 0.079 0.000 1.485 51 D CA 2.291 56.380 54.000 0.148 0.000 2.184 51 D CB -1.299 39.619 40.800 0.198 0.000 1.315 51 D HN 0.777 nan 8.370 nan 0.000 0.435 52 N N -0.711 117.959 118.700 -0.049 0.000 2.193 52 N HA 0.011 4.751 4.740 -0.001 0.000 0.236 52 N C -0.699 174.708 175.510 -0.172 0.000 1.347 52 N CA -0.385 52.624 53.050 -0.068 0.000 0.812 52 N CB 0.758 39.228 38.487 -0.028 0.000 1.297 52 N HN -0.019 nan 8.380 nan 0.000 0.499 53 Q N 1.679 121.251 119.800 -0.381 0.000 2.278 53 Q HA 0.334 4.674 4.340 -0.001 0.000 0.257 53 Q C -0.472 175.235 176.000 -0.488 0.000 0.928 53 Q CA -0.091 55.372 55.803 -0.566 0.000 0.932 53 Q CB 2.187 30.247 28.738 -1.130 0.000 1.221 53 Q HN 0.259 nan 8.270 nan 0.000 0.434 54 R N 2.844 123.234 120.500 -0.183 0.000 2.297 54 R HA 0.402 4.741 4.340 -0.001 0.000 0.308 54 R C -2.061 174.322 176.300 0.139 0.000 1.029 54 R CA -1.586 54.507 56.100 -0.012 0.000 0.929 54 R CB 0.295 30.605 30.300 0.016 0.000 1.046 54 R HN 0.340 nan 8.270 nan 0.000 0.461 55 P HA -0.035 nan 4.420 nan 0.000 0.272 55 P C -0.409 176.953 177.300 0.103 0.000 1.240 55 P CA -0.320 62.910 63.100 0.218 0.000 0.791 55 P CB 0.634 32.413 31.700 0.131 0.000 0.978 56 S N 0.423 116.169 115.700 0.076 0.000 2.549 56 S HA 0.339 4.809 4.470 -0.001 0.000 0.286 56 S C 1.412 176.031 174.600 0.032 0.000 1.314 56 S CA 0.932 59.160 58.200 0.047 0.000 1.062 56 S CB -1.258 61.963 63.200 0.036 0.000 0.865 56 S HN 0.876 nan 8.310 nan 0.000 0.498 57 G N 2.764 111.581 108.800 0.029 0.000 2.199 57 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.254 57 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.254 57 G C 0.085 174.994 174.900 0.015 0.000 0.982 57 G CA 0.127 45.240 45.100 0.022 0.000 0.632 57 G HN 1.028 nan 8.290 nan 0.000 0.529 58 V N 3.640 123.559 119.914 0.008 0.000 2.432 58 V HA 0.455 4.575 4.120 -0.001 0.000 0.271 58 V C -1.051 175.076 176.094 0.055 0.000 1.046 58 V CA -1.234 61.051 62.300 -0.025 0.000 0.945 58 V CB 1.289 33.059 31.823 -0.088 0.000 0.992 58 V HN 0.253 nan 8.190 nan 0.000 0.471 59 P HA 0.156 nan 4.420 nan 0.000 0.272 59 P C 0.091 177.518 177.300 0.212 0.000 1.223 59 P CA -0.310 62.892 63.100 0.170 0.000 0.784 59 P CB 0.647 32.466 31.700 0.197 0.000 0.923 60 D N 1.109 121.578 120.400 0.115 0.000 2.378 60 D HA -0.120 4.520 4.640 -0.001 0.000 0.227 60 D C 1.251 177.576 176.300 0.042 0.000 1.012 60 D CA 0.641 54.687 54.000 0.077 0.000 0.905 60 D CB -0.387 40.434 40.800 0.034 0.000 0.895 60 D HN 0.281 nan 8.370 nan 0.000 0.532 61 R N -0.627 119.893 120.500 0.033 0.000 2.159 61 R HA -0.048 4.292 4.340 -0.001 0.000 0.237 61 R C 0.053 176.186 176.300 -0.279 0.000 1.131 61 R CA 0.585 56.605 56.100 -0.133 0.000 0.982 61 R CB -0.336 29.840 30.300 -0.206 0.000 0.868 61 R HN 0.222 nan 8.270 nan 0.000 0.453 62 F N 0.814 120.724 119.950 -0.067 0.000 2.405 62 F HA 0.181 4.707 4.527 -0.002 0.000 0.355 62 F C 0.472 176.205 175.800 -0.111 0.000 1.121 62 F CA -0.539 57.400 58.000 -0.101 0.000 1.112 62 F CB 1.429 40.393 39.000 -0.061 0.000 1.126 62 F HN -0.135 nan 8.300 nan 0.000 0.481 63 S N 1.309 116.988 115.700 -0.034 0.000 2.569 63 S HA 0.921 5.391 4.470 -0.001 0.000 0.280 63 S C -0.557 173.965 174.600 -0.130 0.000 1.111 63 S CA -0.943 57.221 58.200 -0.060 0.000 0.887 63 S CB 1.793 64.954 63.200 -0.065 0.000 1.095 63 S HN 0.852 nan 8.310 nan 0.000 0.476 64 G N 0.398 109.149 108.800 -0.082 0.000 2.448 64 G HA2 0.709 4.669 3.960 -0.001 0.000 0.324 64 G HA3 0.709 4.669 3.960 -0.001 0.000 0.324 64 G C -0.335 174.566 174.900 0.002 0.000 1.203 64 G CA -0.334 44.731 45.100 -0.057 0.000 0.954 64 G HN 1.355 nan 8.290 nan 0.000 0.480 65 S N 0.075 115.797 115.700 0.036 0.000 3.359 65 S HA 0.847 5.316 4.470 -0.001 0.000 0.323 65 S C -1.254 173.404 174.600 0.096 0.000 1.143 65 S CA -0.416 57.812 58.200 0.048 0.000 0.989 65 S CB 2.074 65.279 63.200 0.009 0.000 1.375 65 S HN 0.780 nan 8.310 nan 0.000 0.728 66 D N -1.776 118.648 120.400 0.040 0.000 2.755 66 D HA 0.402 5.041 4.640 -0.001 0.000 0.277 66 D C 0.711 177.019 176.300 0.014 0.000 1.261 66 D CA 0.612 54.626 54.000 0.023 0.000 0.759 66 D CB 0.997 41.811 40.800 0.024 0.000 1.279 66 D HN 0.997 nan 8.370 nan 0.000 0.420 67 S N -0.173 115.526 115.700 -0.002 0.000 2.717 67 S HA -0.396 4.073 4.470 -0.001 0.000 0.351 67 S C 1.472 176.071 174.600 -0.000 0.000 1.580 67 S CA 2.465 60.663 58.200 -0.003 0.000 1.201 67 S CB -2.122 61.078 63.200 -0.002 0.000 0.932 67 S HN 1.097 nan 8.310 nan 0.000 0.523 68 S N 1.138 116.841 115.700 0.005 0.000 2.631 68 S HA 0.316 4.786 4.470 -0.001 0.000 0.217 68 S C 0.532 175.137 174.600 0.008 0.000 0.958 68 S CA 0.417 58.623 58.200 0.009 0.000 0.920 68 S CB -0.540 62.670 63.200 0.016 0.000 0.776 68 S HN 0.723 nan 8.310 nan 0.000 0.517 69 N N 1.508 120.207 118.700 -0.001 0.000 2.727 69 N HA -0.182 4.558 4.740 -0.001 0.000 0.249 69 N C -0.521 174.988 175.510 -0.001 0.000 1.048 69 N CA 0.905 53.946 53.050 -0.015 0.000 0.714 69 N CB -1.498 36.972 38.487 -0.028 0.000 0.959 69 N HN 0.861 nan 8.380 nan 0.000 0.544 70 S N -1.916 113.798 115.700 0.023 0.000 2.599 70 S HA 0.910 5.380 4.470 -0.001 0.000 0.287 70 S C -0.328 174.327 174.600 0.090 0.000 1.105 70 S CA -0.341 57.893 58.200 0.058 0.000 0.899 70 S CB 2.416 65.659 63.200 0.071 0.000 1.100 70 S HN 0.551 nan 8.310 nan 0.000 0.482 71 A N 1.216 124.129 122.820 0.155 0.000 2.337 71 A HA 0.894 5.213 4.320 -0.001 0.000 0.331 71 A C -0.234 177.584 177.584 0.391 0.000 1.137 71 A CA -0.767 51.427 52.037 0.260 0.000 0.807 71 A CB 1.409 20.578 19.000 0.283 0.000 1.250 71 A HN 0.876 nan 8.150 nan 0.000 0.468 72 S N -0.107 115.777 115.700 0.307 0.000 2.536 72 S HA 0.583 5.053 4.470 -0.001 0.000 0.287 72 S C -1.275 173.151 174.600 -0.290 0.000 1.101 72 S CA -0.419 57.836 58.200 0.092 0.000 0.950 72 S CB 1.480 64.675 63.200 -0.009 0.000 1.056 72 S HN 0.798 nan 8.310 nan 0.000 0.481 73 L N 2.965 123.668 121.223 -0.866 0.000 2.287 73 L HA 0.636 4.975 4.340 -0.001 0.000 0.287 73 L C -0.565 175.964 176.870 -0.568 0.000 1.022 73 L CA 0.359 54.568 54.840 -1.052 0.000 0.814 73 L CB 1.159 42.164 42.059 -1.756 0.000 1.217 73 L HN 0.628 nan 8.230 nan 0.000 0.420 74 T N 6.586 120.900 114.554 -0.399 0.000 2.797 74 T HA 0.606 4.956 4.350 -0.001 0.000 0.279 74 T C -0.193 174.288 174.700 -0.365 0.000 0.991 74 T CA -0.094 61.816 62.100 -0.317 0.000 0.979 74 T CB 0.802 69.539 68.868 -0.217 0.000 0.943 74 T HN 0.425 nan 8.240 nan 0.000 0.444 75 I N 3.309 123.630 120.570 -0.414 0.000 2.382 75 I HA 0.351 4.521 4.170 -0.001 0.000 0.285 75 I C 0.663 176.554 176.117 -0.376 0.000 1.007 75 I CA -0.697 60.274 61.300 -0.547 0.000 1.142 75 I CB 1.320 38.904 38.000 -0.693 0.000 1.289 75 I HN 0.621 nan 8.210 nan 0.000 0.453 76 S N 3.789 119.290 115.700 -0.332 0.000 2.713 76 S HA 0.680 5.149 4.470 -0.001 0.000 0.283 76 S C 0.941 175.421 174.600 -0.200 0.000 1.161 76 S CA 0.020 58.089 58.200 -0.217 0.000 0.999 76 S CB 1.601 64.705 63.200 -0.160 0.000 1.039 76 S HN 1.147 nan 8.310 nan 0.000 0.548 77 G N 0.727 109.446 108.800 -0.134 0.000 2.395 77 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.300 77 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.300 77 G C -0.047 174.792 174.900 -0.102 0.000 0.998 77 G CA 0.212 45.253 45.100 -0.098 0.000 1.046 77 G HN 0.875 nan 8.290 nan 0.000 0.513 78 L N -0.593 120.563 121.223 -0.112 0.000 2.615 78 L HA 0.076 4.415 4.340 -0.001 0.000 0.284 78 L C 1.071 177.911 176.870 -0.050 0.000 1.237 78 L CA 0.985 55.765 54.840 -0.100 0.000 0.905 78 L CB 0.265 42.270 42.059 -0.090 0.000 1.149 78 L HN 0.335 nan 8.230 nan 0.000 0.499 79 K N 0.873 121.258 120.400 -0.024 0.000 2.281 79 K HA 0.259 4.578 4.320 -0.001 0.000 0.242 79 K C 0.935 177.552 176.600 0.028 0.000 0.971 79 K CA -0.357 55.935 56.287 0.008 0.000 0.834 79 K CB 1.862 34.379 32.500 0.029 0.000 1.181 79 K HN 0.633 nan 8.250 nan 0.000 0.435 80 T N -2.139 112.432 114.554 0.030 0.000 2.929 80 T HA -0.154 4.195 4.350 -0.001 0.000 0.271 80 T C 1.330 176.065 174.700 0.058 0.000 1.085 80 T CA 1.366 63.488 62.100 0.037 0.000 1.125 80 T CB -0.213 68.671 68.868 0.027 0.000 0.874 80 T HN 0.762 nan 8.240 nan 0.000 0.494 81 E N 1.115 121.356 120.200 0.068 0.000 2.347 81 E HA -0.132 4.217 4.350 -0.001 0.000 0.196 81 E C 1.047 177.729 176.600 0.137 0.000 1.008 81 E CA 0.959 57.412 56.400 0.088 0.000 0.852 81 E CB -0.341 29.410 29.700 0.084 0.000 0.783 81 E HN 0.427 nan 8.360 nan 0.000 0.505 82 D N 1.743 122.241 120.400 0.163 0.000 2.312 82 D HA -0.102 4.538 4.640 -0.001 0.000 0.211 82 D C 0.369 176.840 176.300 0.285 0.000 0.964 82 D CA 0.583 54.743 54.000 0.266 0.000 0.877 82 D CB -0.218 40.685 40.800 0.172 0.000 0.924 82 D HN 0.409 nan 8.370 nan 0.000 0.515 83 E N 0.554 120.856 120.200 0.169 0.000 2.498 83 E HA 0.241 4.591 4.350 -0.001 0.000 0.252 83 E C -0.573 176.096 176.600 0.115 0.000 1.025 83 E CA -0.199 56.286 56.400 0.143 0.000 0.938 83 E CB 0.214 29.964 29.700 0.083 0.000 0.947 83 E HN 0.129 nan 8.360 nan 0.000 0.478 84 A N 4.603 127.492 122.820 0.114 0.000 2.415 84 A HA 0.236 4.555 4.320 -0.001 0.000 0.294 84 A C -1.624 175.914 177.584 -0.077 0.000 1.019 84 A CA -0.903 51.110 52.037 -0.039 0.000 0.603 84 A CB 0.865 19.744 19.000 -0.201 0.000 1.382 84 A HN 0.633 nan 8.150 nan 0.000 0.483 85 D N 0.375 120.668 120.400 -0.177 0.000 2.210 85 D HA 0.531 5.171 4.640 -0.001 0.000 0.249 85 D C -1.365 174.668 176.300 -0.445 0.000 1.078 85 D CA 0.779 54.647 54.000 -0.219 0.000 0.875 85 D CB 0.907 41.595 40.800 -0.187 0.000 1.175 85 D HN 0.365 nan 8.370 nan 0.000 0.440 86 Y N 1.177 121.387 120.300 -0.149 0.000 2.335 86 Y HA 0.309 4.859 4.550 -0.000 0.000 0.338 86 Y C -0.426 175.418 175.900 -0.092 0.000 0.977 86 Y CA -0.799 57.323 58.100 0.037 0.000 1.114 86 Y CB 1.100 39.670 38.460 0.183 0.000 1.182 86 Y HN 0.238 nan 8.280 nan 0.000 0.463 87 Y N 1.950 122.554 120.300 0.507 0.000 2.364 87 Y HA 0.495 5.045 4.550 -0.001 0.000 0.340 87 Y C 0.278 176.370 175.900 0.320 0.000 0.975 87 Y CA -1.371 56.985 58.100 0.427 0.000 1.089 87 Y CB 1.206 39.936 38.460 0.451 0.000 1.192 87 Y HN 0.753 nan 8.280 nan 0.000 0.454 88 c N 2.345 120.944 118.600 -0.001 0.000 2.443 88 c HA 0.759 5.329 4.570 -0.001 0.000 0.369 88 c C -0.421 173.514 174.090 -0.259 0.000 1.241 88 c CA -0.467 55.470 56.329 -0.653 0.000 2.413 88 c CB 1.207 42.927 42.510 -1.317 0.000 2.451 88 c HN 0.866 nan 8.230 nan 0.000 0.595 89 Q N 1.590 121.152 119.800 -0.396 0.000 2.327 89 Q HA 0.544 4.883 4.340 -0.001 0.000 0.265 89 Q C -1.195 174.569 176.000 -0.394 0.000 0.993 89 Q CA 0.179 55.706 55.803 -0.460 0.000 0.885 89 Q CB 2.365 30.741 28.738 -0.604 0.000 1.379 89 Q HN 1.051 nan 8.270 nan 0.000 0.408 90 S N 2.180 117.662 115.700 -0.363 0.000 2.998 90 S HA 0.824 5.294 4.470 -0.001 0.000 0.321 90 S C -1.776 172.574 174.600 -0.416 0.000 1.171 90 S CA -0.236 57.803 58.200 -0.269 0.000 0.882 90 S CB 0.986 64.214 63.200 0.047 0.000 1.301 90 S HN 0.491 nan 8.310 nan 0.000 0.629 91 Y N 0.879 121.289 120.300 0.183 0.000 2.512 91 Y HA 0.329 4.878 4.550 -0.001 0.000 0.348 91 Y C 0.353 176.411 175.900 0.263 0.000 0.990 91 Y CA -0.792 57.390 58.100 0.136 0.000 1.033 91 Y CB 1.371 39.884 38.460 0.087 0.000 1.259 91 Y HN 0.755 nan 8.280 nan 0.000 0.461 92 D N -1.051 119.535 120.400 0.309 0.000 2.339 92 D HA 0.032 4.672 4.640 -0.001 0.000 0.217 92 D C 1.187 177.594 176.300 0.178 0.000 1.050 92 D CA 0.927 55.110 54.000 0.305 0.000 0.856 92 D CB 0.268 41.119 40.800 0.086 0.000 0.922 92 D HN 0.635 nan 8.370 nan 0.000 0.518 93 S N -1.791 113.969 115.700 0.099 0.000 1.405 93 S HA -0.354 4.116 4.470 -0.001 0.000 0.246 93 S C 1.621 176.190 174.600 -0.050 0.000 0.678 93 S CA 1.466 59.680 58.200 0.022 0.000 1.182 93 S CB -2.236 60.990 63.200 0.042 0.000 1.355 93 S HN 0.275 nan 8.310 nan 0.000 0.503 94 S N 1.525 117.179 115.700 -0.078 0.000 2.365 94 S HA 0.095 4.565 4.470 -0.001 0.000 0.221 94 S C 0.626 174.965 174.600 -0.435 0.000 1.037 94 S CA 1.802 59.878 58.200 -0.207 0.000 1.060 94 S CB -0.516 62.581 63.200 -0.172 0.000 0.974 94 S HN 1.198 nan 8.310 nan 0.000 0.427 95 H N -2.877 116.278 119.070 0.142 0.000 2.784 95 H HA 0.098 4.653 4.556 -0.001 0.000 0.244 95 H C -1.229 174.163 175.328 0.107 0.000 1.218 95 H CA -0.188 55.921 56.048 0.103 0.000 1.810 95 H CB -0.101 29.675 29.762 0.024 0.000 1.717 95 H HN 0.297 nan 8.280 nan 0.000 0.467 96 V N 1.628 121.644 119.914 0.171 0.000 2.607 96 V HA 0.700 4.820 4.120 -0.001 0.000 0.289 96 V C -0.505 175.491 176.094 -0.163 0.000 1.053 96 V CA -0.187 62.062 62.300 -0.085 0.000 0.996 96 V CB 1.328 33.054 31.823 -0.161 0.000 0.995 96 V HN 0.430 nan 8.190 nan 0.000 0.476 97 V N 6.606 126.331 119.914 -0.314 0.000 2.444 97 V HA 0.502 4.622 4.120 -0.001 0.000 0.294 97 V C -0.460 175.450 176.094 -0.307 0.000 1.022 97 V CA -0.316 61.812 62.300 -0.286 0.000 0.850 97 V CB 1.300 32.817 31.823 -0.510 0.000 0.992 97 V HN 0.848 nan 8.190 nan 0.000 0.426 98 F N 2.290 122.167 119.950 -0.122 0.000 2.421 98 F HA 0.693 5.220 4.527 0.000 0.000 0.337 98 F C 1.202 176.999 175.800 -0.005 0.000 1.105 98 F CA -0.021 57.938 58.000 -0.068 0.000 1.049 98 F CB 1.645 40.572 39.000 -0.121 0.000 1.139 98 F HN 0.616 nan 8.300 nan 0.000 0.479 99 G N 1.049 109.997 108.800 0.246 0.000 2.667 99 G HA2 0.328 4.287 3.960 -0.001 0.000 0.250 99 G HA3 0.328 4.287 3.960 -0.001 0.000 0.250 99 G C 1.004 176.094 174.900 0.317 0.000 1.212 99 G CA -0.205 45.023 45.100 0.214 0.000 0.874 99 G HN 0.925 nan 8.290 nan 0.000 0.561 100 G N -1.188 107.750 108.800 0.230 0.000 2.650 100 G HA2 0.468 4.427 3.960 -0.001 0.000 0.214 100 G HA3 0.468 4.427 3.960 -0.001 0.000 0.214 100 G C 0.962 176.025 174.900 0.273 0.000 1.136 100 G CA 0.930 46.165 45.100 0.225 0.000 0.789 100 G HN 1.989 nan 8.290 nan 0.000 0.536 101 G N -1.832 107.086 108.800 0.196 0.000 2.784 101 G HA2 0.207 4.166 3.960 -0.001 0.000 0.686 101 G HA3 0.207 4.166 3.960 -0.001 0.000 0.686 101 G C -0.637 174.215 174.900 -0.080 0.000 1.156 101 G CA -0.403 44.580 45.100 -0.195 0.000 0.757 101 G HN 0.595 nan 8.290 nan 0.000 0.642 102 T N 1.555 116.050 114.554 -0.098 0.000 2.841 102 T HA 0.574 4.924 4.350 -0.001 0.000 0.285 102 T C -0.032 174.692 174.700 0.040 0.000 0.991 102 T CA -0.624 61.494 62.100 0.031 0.000 0.966 102 T CB 1.799 70.736 68.868 0.114 0.000 0.962 102 T HN 0.769 nan 8.240 nan 0.000 0.438 103 K N 3.342 123.767 120.400 0.041 0.000 2.253 103 K HA 0.501 4.821 4.320 -0.001 0.000 0.277 103 K C -0.987 175.665 176.600 0.087 0.000 1.053 103 K CA -0.917 55.404 56.287 0.055 0.000 0.892 103 K CB 0.175 32.694 32.500 0.031 0.000 1.102 103 K HN 0.405 nan 8.250 nan 0.000 0.469 104 L N 4.357 125.669 121.223 0.148 0.000 2.257 104 L HA 0.484 4.824 4.340 -0.001 0.000 0.290 104 L C -0.964 175.963 176.870 0.095 0.000 1.044 104 L CA 0.399 55.315 54.840 0.127 0.000 0.810 104 L CB 1.290 43.459 42.059 0.184 0.000 1.193 104 L HN 0.694 nan 8.230 nan 0.000 0.425 105 T N 4.808 119.394 114.554 0.053 0.000 2.771 105 T HA 0.503 4.852 4.350 -0.001 0.000 0.281 105 T C -0.432 174.284 174.700 0.027 0.000 0.982 105 T CA -0.381 61.742 62.100 0.040 0.000 0.978 105 T CB 1.342 70.226 68.868 0.027 0.000 0.930 105 T HN 0.362 nan 8.240 nan 0.000 0.447 106 V N 5.544 125.475 119.914 0.028 0.000 2.364 106 V HA 0.332 4.452 4.120 -0.001 0.000 0.272 106 V C 0.516 176.616 176.094 0.010 0.000 1.036 106 V CA -0.678 61.630 62.300 0.015 0.000 0.880 106 V CB 0.557 32.391 31.823 0.020 0.000 0.991 106 V HN 0.740 nan 8.190 nan 0.000 0.460 107 L N 0.000 121.224 121.223 0.002 0.000 2.949 107 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 107 L CA 0.000 54.841 54.840 0.001 0.000 0.813 107 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502