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 1ae3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKVEIKPSQ AQFTTRSGVS RQGKPYSLNE QLCYVDLGNE YPVLVKITLD DATA SEQUENCE EGQPAYAPGL YTVHLSSFKV GQFGSLMIDR LCLVPA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 I N 2.717 123.326 120.570 0.065 0.000 2.321 2 I HA 0.171 nan 4.170 nan 0.000 0.291 2 I C -1.843 174.314 176.117 0.066 0.000 0.998 2 I CA -0.274 61.068 61.300 0.069 0.000 1.227 2 I CB 0.534 38.590 38.000 0.095 0.000 1.368 2 I HN 0.054 8.310 8.210 0.077 0.000 0.466 3 K N 7.522 127.958 120.400 0.059 0.000 2.248 3 K HA 0.422 nan 4.320 nan 0.000 0.281 3 K C -1.764 174.885 176.600 0.081 0.000 1.054 3 K CA -0.345 55.979 56.287 0.062 0.000 0.903 3 K CB 0.808 33.336 32.500 0.047 0.000 1.077 3 K HN 0.220 8.502 8.250 0.054 0.000 0.474 4 V N 6.693 126.666 119.914 0.099 0.000 2.604 4 V HA 0.666 nan 4.120 nan 0.000 0.305 4 V C -1.934 174.262 176.094 0.169 0.000 1.043 4 V CA -1.411 60.959 62.300 0.116 0.000 0.888 4 V CB 2.575 34.444 31.823 0.075 0.000 0.995 4 V HN 0.339 8.590 8.190 0.102 0.000 0.429 5 E N 5.550 125.861 120.200 0.185 0.000 2.234 5 E HA 0.784 nan 4.350 nan 0.000 0.266 5 E C -1.679 175.063 176.600 0.236 0.000 0.877 5 E CA -1.934 54.593 56.400 0.212 0.000 0.758 5 E CB 3.969 33.770 29.700 0.168 0.000 1.170 5 E HN 0.739 9.210 8.360 0.185 0.000 0.415 6 I N 7.144 127.870 120.570 0.259 0.000 2.307 6 I HA 0.247 nan 4.170 nan 0.000 0.289 6 I C -1.152 175.085 176.117 0.199 0.000 1.021 6 I CA -2.646 58.783 61.300 0.216 0.000 1.224 6 I CB -0.462 37.681 38.000 0.238 0.000 1.376 6 I HN 0.806 9.212 8.210 0.327 0.000 0.470 7 K N 9.302 129.821 120.400 0.199 0.000 2.258 7 K HA 0.140 nan 4.320 nan 0.000 0.264 7 K C -0.913 175.757 176.600 0.116 0.000 1.007 7 K CA -1.727 54.655 56.287 0.159 0.000 0.941 7 K CB -0.875 31.751 32.500 0.211 0.000 0.966 7 K HN 0.371 8.762 8.250 0.235 0.000 0.480 8 P HA -0.232 nan 4.420 nan 0.000 0.217 8 P C 1.130 178.464 177.300 0.056 0.000 1.151 8 P CA 2.832 65.970 63.100 0.063 0.000 0.849 8 P CB -0.118 31.609 31.700 0.045 0.000 0.787 9 S N -5.423 110.315 115.700 0.063 0.000 2.547 9 S HA -0.186 nan 4.470 nan 0.000 0.235 9 S C 0.881 175.510 174.600 0.050 0.000 0.980 9 S CA 2.428 60.660 58.200 0.053 0.000 0.941 9 S CB -1.088 62.149 63.200 0.061 0.000 0.763 9 S HN 0.114 8.468 8.310 0.072 0.000 0.532 10 Q N -0.306 119.533 119.800 0.065 0.000 2.155 10 Q HA 0.247 nan 4.340 nan 0.000 0.220 10 Q C -0.250 175.787 176.000 0.061 0.000 0.819 10 Q CA -0.536 55.301 55.803 0.057 0.000 1.032 10 Q CB 0.748 29.526 28.738 0.066 0.000 1.151 10 Q HN -0.366 7.758 8.270 0.081 0.194 0.487 11 A N -1.528 121.323 122.820 0.051 0.000 2.172 11 A HA -0.152 nan 4.320 nan 0.000 0.216 11 A C -0.343 177.252 177.584 0.018 0.000 1.154 11 A CA 1.902 53.972 52.037 0.054 0.000 0.701 11 A CB 0.254 19.279 19.000 0.042 0.000 0.789 11 A HN -0.574 7.601 8.150 0.042 0.000 0.465 12 Q N -4.780 115.002 119.800 -0.030 0.000 2.683 12 Q HA 0.286 nan 4.340 nan 0.000 0.302 12 Q C -1.739 174.199 176.000 -0.103 0.000 1.042 12 Q CA -1.055 54.671 55.803 -0.128 0.000 0.773 12 Q CB 3.698 32.258 28.738 -0.296 0.000 1.508 12 Q HN -0.615 7.612 8.270 -0.024 0.028 0.459 13 F N -3.236 116.712 119.950 -0.003 0.000 2.525 13 F HA 0.809 nan 4.527 nan 0.000 0.346 13 F C -0.419 175.379 175.800 -0.004 0.000 1.072 13 F CA -2.164 55.834 58.000 -0.004 0.000 1.033 13 F CB 1.427 40.420 39.000 -0.012 0.000 1.324 13 F HN -0.019 7.640 8.300 -1.068 0.000 0.491 14 T N -3.405 111.376 114.554 0.379 0.000 2.924 14 T HA 0.321 nan 4.350 nan 0.000 0.291 14 T C -1.426 173.454 174.700 0.300 0.000 1.045 14 T CA -1.210 61.053 62.100 0.272 0.000 1.015 14 T CB 2.465 71.407 68.868 0.125 0.000 1.103 14 T HN 0.307 8.762 8.240 0.359 0.000 0.496 15 T N 2.502 117.184 114.554 0.213 0.000 2.829 15 T HA 0.725 nan 4.350 nan 0.000 0.280 15 T C -1.244 173.504 174.700 0.081 0.000 0.999 15 T CA -0.541 61.634 62.100 0.125 0.000 0.983 15 T CB 0.992 69.933 68.868 0.122 0.000 0.968 15 T HN 0.008 8.356 8.240 0.180 0.000 0.446 16 R N 5.339 125.882 120.500 0.072 0.000 2.670 16 R HA 0.517 nan 4.340 nan 0.000 0.289 16 R C -1.724 174.634 176.300 0.096 0.000 0.965 16 R CA -1.329 54.818 56.100 0.078 0.000 0.899 16 R CB 3.195 33.552 30.300 0.095 0.000 1.173 16 R HN 0.907 9.216 8.270 0.064 0.000 0.456 17 S N 1.183 116.882 115.700 -0.002 0.000 2.720 17 S HA 0.763 nan 4.470 nan 0.000 0.287 17 S C -0.959 173.321 174.600 -0.532 0.000 1.168 17 S CA -2.043 56.026 58.200 -0.219 0.000 0.832 17 S CB 3.492 66.588 63.200 -0.173 0.000 1.166 17 S HN 0.121 8.423 8.310 -0.013 0.000 0.493 18 G N -1.841 106.327 108.800 -1.053 0.000 2.335 18 G HA2 -0.017 nan 3.960 nan 0.000 0.291 18 G HA3 -0.017 nan 3.960 nan 0.000 0.291 18 G C -3.450 170.958 174.900 -0.821 0.000 1.261 18 G CA 0.417 44.986 45.100 -0.886 0.000 0.871 18 G HN -0.188 7.452 8.290 -1.083 0.000 0.491 19 V N 0.222 119.900 119.914 -0.394 0.000 2.495 19 V HA 0.488 nan 4.120 nan 0.000 0.298 19 V C -0.671 175.483 176.094 0.101 0.000 1.031 19 V CA -1.657 60.573 62.300 -0.117 0.000 0.871 19 V CB 2.402 34.181 31.823 -0.072 0.000 0.988 19 V HN 0.037 8.062 8.190 -0.275 0.000 0.432 20 S N 6.435 122.232 115.700 0.163 0.000 2.584 20 S HA 0.088 nan 4.470 nan 0.000 0.270 20 S C 1.566 176.217 174.600 0.085 0.000 1.346 20 S CA 0.142 58.444 58.200 0.170 0.000 1.018 20 S CB 2.602 65.880 63.200 0.130 0.000 0.899 20 S HN 0.812 9.065 8.310 0.118 0.127 0.542 21 R N 2.321 122.860 120.500 0.065 0.000 2.103 21 R HA -0.282 nan 4.340 nan 0.000 0.242 21 R C 2.089 178.405 176.300 0.027 0.000 1.142 21 R CA 2.355 58.477 56.100 0.037 0.000 0.960 21 R CB -0.644 29.670 30.300 0.024 0.000 0.858 21 R HN 0.480 8.791 8.270 0.068 0.000 0.439 22 Q N 0.079 119.894 119.800 0.026 0.000 2.894 22 Q HA 0.039 nan 4.340 nan 0.000 0.358 22 Q C -0.221 175.791 176.000 0.019 0.000 1.155 22 Q CA -1.278 54.536 55.803 0.018 0.000 0.960 22 Q CB -1.429 27.317 28.738 0.013 0.000 1.428 22 Q HN -0.479 7.809 8.270 0.030 0.000 0.437 23 G N -1.577 107.235 108.800 0.020 0.000 2.256 23 G HA2 -0.361 nan 3.960 nan 0.000 0.279 23 G HA3 -0.361 nan 3.960 nan 0.000 0.279 23 G C -0.093 174.814 174.900 0.013 0.000 0.998 23 G CA 0.720 45.828 45.100 0.013 0.000 0.720 23 G HN -0.393 7.794 8.290 0.022 0.117 0.521 24 K N 1.947 122.364 120.400 0.028 0.000 2.276 24 K HA 0.359 nan 4.320 nan 0.000 0.285 24 K C -1.697 174.924 176.600 0.035 0.000 1.062 24 K CA -3.297 53.007 56.287 0.028 0.000 0.918 24 K CB 0.396 32.918 32.500 0.036 0.000 1.055 24 K HN -0.531 7.671 8.250 0.038 0.071 0.477 25 P HA 0.002 nan 4.420 nan 0.000 0.265 25 P C -1.463 175.853 177.300 0.027 0.000 1.193 25 P CA 0.201 63.272 63.100 -0.047 0.000 0.765 25 P CB -0.196 31.467 31.700 -0.062 0.000 0.823 26 Y N 2.334 122.622 120.300 -0.019 0.000 2.587 26 Y HA 0.355 nan 4.550 nan 0.000 0.337 26 Y C -1.719 174.165 175.900 -0.028 0.000 1.065 26 Y CA -2.295 55.790 58.100 -0.026 0.000 1.126 26 Y CB 2.151 40.595 38.460 -0.027 0.000 1.279 26 Y HN 0.742 8.715 8.280 -0.325 0.113 0.489 27 S N -0.100 115.752 115.700 0.253 0.000 2.614 27 S HA 0.505 nan 4.470 nan 0.000 0.275 27 S C -1.624 173.047 174.600 0.119 0.000 1.161 27 S CA -0.406 57.892 58.200 0.164 0.000 0.969 27 S CB 2.422 65.645 63.200 0.038 0.000 1.059 27 S HN -0.015 8.426 8.310 0.218 0.000 0.482 28 L N 4.636 125.924 121.223 0.108 0.000 2.333 28 L HA 0.358 nan 4.340 nan 0.000 0.280 28 L C -1.790 175.040 176.870 -0.066 0.000 1.004 28 L CA -1.539 53.297 54.840 -0.007 0.000 0.820 28 L CB 1.696 43.753 42.059 -0.004 0.000 1.247 28 L HN 1.027 9.359 8.230 0.171 0.000 0.416 29 N N 4.337 122.922 118.700 -0.191 0.000 2.421 29 N HA 0.470 nan 4.740 nan 0.000 0.285 29 N C -1.733 173.674 175.510 -0.171 0.000 1.027 29 N CA -0.026 52.831 53.050 -0.322 0.000 0.918 29 N CB 1.825 39.762 38.487 -0.917 0.000 1.152 29 N HN 0.634 8.888 8.380 -0.210 0.000 0.485 30 E N 1.837 122.027 120.200 -0.017 0.000 2.293 30 E HA 0.633 nan 4.350 nan 0.000 0.270 30 E C -2.436 174.237 176.600 0.121 0.000 0.879 30 E CA -1.408 55.013 56.400 0.034 0.000 0.756 30 E CB 4.131 33.849 29.700 0.031 0.000 1.208 30 E HN 0.663 9.061 8.360 0.063 0.000 0.428 31 Q N 2.334 122.189 119.800 0.091 0.000 2.397 31 Q HA 0.469 nan 4.340 nan 0.000 0.275 31 Q C -2.400 173.619 176.000 0.032 0.000 1.090 31 Q CA -1.610 54.255 55.803 0.103 0.000 0.809 31 Q CB 4.324 33.157 28.738 0.157 0.000 1.362 31 Q HN 0.589 8.891 8.270 0.053 0.000 0.431 32 L N 2.236 123.463 121.223 0.005 0.000 2.343 32 L HA 0.717 nan 4.340 nan 0.000 0.275 32 L C -0.627 176.191 176.870 -0.085 0.000 1.056 32 L CA -1.040 53.761 54.840 -0.065 0.000 0.804 32 L CB 1.825 43.832 42.059 -0.087 0.000 1.203 32 L HN 0.243 8.489 8.230 0.026 0.000 0.440 33 C N -0.846 118.358 119.300 -0.160 0.000 3.323 33 C HA 0.687 nan 4.460 nan 0.000 0.324 33 C C -2.189 172.630 174.990 -0.285 0.000 1.428 33 C CA -2.616 56.321 59.018 -0.134 0.000 1.368 33 C CB 3.294 30.995 27.740 -0.066 0.000 1.731 33 C HN 0.549 8.668 8.230 -0.185 0.000 0.455 34 Y N -1.524 118.794 120.300 0.030 0.000 2.328 34 Y HA 0.540 nan 4.550 nan 0.000 0.337 34 Y C -1.022 174.899 175.900 0.036 0.000 0.966 34 Y CA -0.982 57.140 58.100 0.037 0.000 1.136 34 Y CB 1.759 40.247 38.460 0.047 0.000 1.170 34 Y HN 0.317 8.712 8.280 0.192 0.000 0.470 35 V N 4.810 124.827 119.914 0.172 0.000 2.435 35 V HA 0.280 nan 4.120 nan 0.000 0.290 35 V C -1.313 174.858 176.094 0.129 0.000 1.030 35 V CA -1.615 60.758 62.300 0.121 0.000 0.881 35 V CB 1.785 33.649 31.823 0.068 0.000 0.983 35 V HN 0.899 9.176 8.190 0.145 0.000 0.445 36 D N 7.383 127.844 120.400 0.102 0.000 2.374 36 D HA 0.137 nan 4.640 nan 0.000 0.240 36 D C -0.290 176.045 176.300 0.059 0.000 1.229 36 D CA -0.524 53.523 54.000 0.077 0.000 0.895 36 D CB 0.465 41.299 40.800 0.056 0.000 1.046 36 D HN 0.073 8.501 8.370 0.096 0.000 0.498 37 L N 5.384 126.641 121.223 0.058 0.000 2.653 37 L HA 0.077 nan 4.340 nan 0.000 0.232 37 L C 0.668 177.554 176.870 0.027 0.000 1.169 37 L CA -1.591 53.276 54.840 0.044 0.000 0.951 37 L CB -0.445 41.644 42.059 0.049 0.000 1.181 37 L HN -0.157 8.115 8.230 0.070 0.000 0.460 38 G N -1.671 107.139 108.800 0.017 0.000 2.179 38 G HA2 -0.517 nan 3.960 nan 0.000 0.260 38 G HA3 -0.517 nan 3.960 nan 0.000 0.260 38 G C -0.171 174.719 174.900 -0.016 0.000 0.977 38 G CA 0.221 45.319 45.100 -0.002 0.000 0.641 38 G HN -0.065 8.443 8.290 0.023 -0.204 0.533 39 N N 0.019 118.714 118.700 -0.007 0.000 2.290 39 N HA 0.001 nan 4.740 nan 0.000 0.269 39 N C 0.561 176.023 175.510 -0.081 0.000 1.295 39 N CA -0.489 52.549 53.050 -0.019 0.000 0.932 39 N CB 0.348 38.846 38.487 0.019 0.000 1.128 39 N HN -0.070 8.255 8.380 0.013 0.063 0.532 40 E N -1.062 119.062 120.200 -0.126 0.000 2.110 40 E HA -0.198 nan 4.350 nan 0.000 0.193 40 E C -0.538 175.672 176.600 -0.650 0.000 0.988 40 E CA 1.926 58.120 56.400 -0.344 0.000 0.804 40 E CB -0.179 29.318 29.700 -0.338 0.000 0.745 40 E HN 0.419 8.737 8.360 -0.070 0.000 0.458 41 Y N -0.298 120.005 120.300 0.005 0.000 2.536 41 Y HA 0.292 nan 4.550 nan 0.000 0.347 41 Y C -2.474 173.437 175.900 0.019 0.000 1.000 41 Y CA -3.247 54.850 58.100 -0.006 0.000 1.051 41 Y CB 0.705 39.157 38.460 -0.013 0.000 1.259 41 Y HN -0.685 7.583 8.280 -0.019 0.000 0.468 42 P HA -0.036 nan 4.420 nan 0.000 0.268 42 P C -1.922 175.555 177.300 0.295 0.000 1.208 42 P CA -0.168 63.042 63.100 0.183 0.000 0.777 42 P CB 0.428 32.214 31.700 0.144 0.000 0.875 43 V N 1.628 121.704 119.914 0.271 0.000 2.532 43 V HA 0.253 nan 4.120 nan 0.000 0.295 43 V C -1.052 175.140 176.094 0.164 0.000 1.041 43 V CA -1.973 60.459 62.300 0.219 0.000 0.926 43 V CB 2.888 34.783 31.823 0.119 0.000 0.992 43 V HN 0.449 8.767 8.190 0.214 0.000 0.457 44 L N 6.857 128.093 121.223 0.022 0.000 2.361 44 L HA 0.322 nan 4.340 nan 0.000 0.278 44 L C -0.888 175.902 176.870 -0.132 0.000 1.113 44 L CA 0.350 55.047 54.840 -0.237 0.000 0.849 44 L CB 0.375 42.292 42.059 -0.235 0.000 1.155 44 L HN 0.187 8.469 8.230 0.087 0.000 0.452 45 V N 7.088 126.913 119.914 -0.149 0.000 2.604 45 V HA 0.307 nan 4.120 nan 0.000 0.305 45 V C -1.767 174.271 176.094 -0.092 0.000 1.043 45 V CA -1.639 60.610 62.300 -0.085 0.000 0.888 45 V CB 3.449 35.241 31.823 -0.051 0.000 0.995 45 V HN 0.510 8.568 8.190 -0.220 0.000 0.429 46 K N 6.258 126.621 120.400 -0.061 0.000 2.258 46 K HA 0.527 nan 4.320 nan 0.000 0.284 46 K C -0.604 175.974 176.600 -0.038 0.000 1.051 46 K CA 0.138 56.399 56.287 -0.045 0.000 0.923 46 K CB 0.561 33.043 32.500 -0.030 0.000 1.046 46 K HN 0.195 8.415 8.250 -0.050 0.000 0.474 47 I N 3.208 123.761 120.570 -0.028 0.000 2.603 47 I HA 0.423 nan 4.170 nan 0.000 0.300 47 I C -1.398 174.714 176.117 -0.010 0.000 1.017 47 I CA -1.423 59.863 61.300 -0.023 0.000 1.098 47 I CB 3.078 41.063 38.000 -0.025 0.000 1.279 47 I HN 0.732 8.930 8.210 -0.020 0.000 0.437 48 T N 5.986 120.524 114.554 -0.027 0.000 2.756 48 T HA 0.395 nan 4.350 nan 0.000 0.290 48 T C -0.113 174.553 174.700 -0.056 0.000 0.985 48 T CA -0.584 61.486 62.100 -0.049 0.000 0.955 48 T CB 0.250 69.080 68.868 -0.064 0.000 0.930 48 T HN 0.256 8.475 8.240 -0.034 0.000 0.451 49 L N 6.199 127.368 121.223 -0.090 0.000 2.452 49 L HA 0.131 nan 4.340 nan 0.000 0.267 49 L C 0.150 176.936 176.870 -0.141 0.000 1.188 49 L CA -0.438 54.326 54.840 -0.126 0.000 0.821 49 L CB 0.325 42.245 42.059 -0.231 0.000 1.102 49 L HN 0.231 8.395 8.230 -0.110 0.000 0.470 50 D N 1.884 122.207 120.400 -0.128 0.000 2.348 50 D HA 0.064 nan 4.640 nan 0.000 0.249 50 D C -0.793 175.427 176.300 -0.133 0.000 1.110 50 D CA 0.014 53.946 54.000 -0.113 0.000 0.967 50 D CB 1.839 42.587 40.800 -0.086 0.000 1.139 50 D HN 0.070 8.683 8.370 -0.125 -0.318 0.466 51 E N 1.575 121.712 120.200 -0.105 0.000 2.529 51 E HA -0.370 nan 4.350 nan 0.000 0.259 51 E C 0.773 177.317 176.600 -0.093 0.000 0.966 51 E CA 1.666 58.008 56.400 -0.097 0.000 0.937 51 E CB 0.190 29.852 29.700 -0.065 0.000 0.923 51 E HN 0.381 8.688 8.360 -0.088 0.000 0.468 52 G N 5.254 113.996 108.800 -0.096 0.000 2.184 52 G HA2 -0.533 nan 3.960 nan 0.000 0.264 52 G HA3 -0.533 nan 3.960 nan 0.000 0.264 52 G C -0.445 174.404 174.900 -0.084 0.000 0.975 52 G CA -0.066 44.991 45.100 -0.073 0.000 0.642 52 G HN 0.575 8.800 8.290 -0.109 0.000 0.536 53 Q N 1.206 120.929 119.800 -0.128 0.000 2.274 53 Q HA 0.220 nan 4.340 nan 0.000 0.256 53 Q C -1.704 174.204 176.000 -0.153 0.000 0.927 53 Q CA -2.759 52.948 55.803 -0.159 0.000 0.939 53 Q CB 0.886 29.502 28.738 -0.204 0.000 1.201 53 Q HN -0.508 7.592 8.270 -0.147 0.082 0.426 54 P HA 0.127 nan 4.420 nan 0.000 0.273 54 P C -1.554 175.732 177.300 -0.023 0.000 1.250 54 P CA -0.283 62.837 63.100 0.035 0.000 0.793 54 P CB 0.890 32.603 31.700 0.022 0.000 1.011 55 A N -1.371 121.573 122.820 0.206 0.000 2.531 55 A HA -0.136 nan 4.320 nan 0.000 0.236 55 A C 0.043 177.609 177.584 -0.031 0.000 1.062 55 A CA 0.523 52.644 52.037 0.141 0.000 0.760 55 A CB 0.373 19.492 19.000 0.199 0.000 0.995 55 A HN -0.299 8.274 8.150 0.384 -0.192 0.501 56 Y N 0.976 121.280 120.300 0.007 0.000 2.610 56 Y HA -0.321 nan 4.550 nan 0.000 0.332 56 Y C 0.388 176.336 175.900 0.080 0.000 1.201 56 Y CA 1.365 59.447 58.100 -0.029 0.000 1.465 56 Y CB 0.452 38.730 38.460 -0.303 0.000 1.283 56 Y HN -0.300 8.264 8.280 0.062 -0.246 0.563 57 A N 5.714 128.710 122.820 0.293 0.000 2.386 57 A HA 0.206 nan 4.320 nan 0.000 0.246 57 A C -1.994 175.761 177.584 0.285 0.000 1.089 57 A CA -1.286 50.891 52.037 0.233 0.000 0.790 57 A CB -0.784 18.327 19.000 0.185 0.000 1.042 57 A HN 0.325 8.658 8.150 0.305 0.000 0.497 58 P HA -0.109 nan 4.420 nan 0.000 0.265 58 P C -0.861 176.532 177.300 0.156 0.000 1.187 58 P CA 0.795 64.000 63.100 0.176 0.000 0.766 58 P CB 0.067 31.832 31.700 0.108 0.000 0.820 59 G N 2.434 111.319 108.800 0.142 0.000 2.357 59 G HA2 -0.017 nan 3.960 nan 0.000 0.289 59 G HA3 -0.017 nan 3.960 nan 0.000 0.289 59 G C -2.835 172.032 174.900 -0.055 0.000 1.302 59 G CA -0.392 44.704 45.100 -0.008 0.000 0.936 59 G HN 0.525 8.819 8.290 0.181 0.105 0.513 60 L N 1.389 122.456 121.223 -0.259 0.000 2.295 60 L HA 0.836 nan 4.340 nan 0.000 0.285 60 L C -0.833 175.739 176.870 -0.496 0.000 1.035 60 L CA -0.890 53.819 54.840 -0.220 0.000 0.806 60 L CB 1.156 43.146 42.059 -0.115 0.000 1.214 60 L HN 0.128 8.191 8.230 -0.278 0.000 0.426 61 Y N 2.005 122.297 120.300 -0.013 0.000 2.605 61 Y HA 0.676 nan 4.550 nan 0.000 0.343 61 Y C -1.581 174.310 175.900 -0.016 0.000 1.036 61 Y CA -1.469 56.612 58.100 -0.033 0.000 1.065 61 Y CB 4.338 42.726 38.460 -0.120 0.000 1.288 61 Y HN 0.798 9.136 8.280 0.097 0.000 0.481 62 T N -0.176 114.471 114.554 0.154 0.000 2.883 62 T HA 0.671 nan 4.350 nan 0.000 0.284 62 T C -1.690 173.079 174.700 0.116 0.000 1.041 62 T CA -2.496 59.674 62.100 0.116 0.000 1.007 62 T CB 2.840 71.761 68.868 0.088 0.000 1.220 62 T HN 0.602 8.941 8.240 0.165 0.000 0.552 63 V N 2.414 122.393 119.914 0.108 0.000 2.498 63 V HA 0.304 nan 4.120 nan 0.000 0.279 63 V C -0.544 175.648 176.094 0.164 0.000 1.048 63 V CA -0.379 61.984 62.300 0.106 0.000 0.967 63 V CB -0.052 31.836 31.823 0.109 0.000 0.988 63 V HN 0.431 8.687 8.190 0.111 0.000 0.473 64 H N 6.655 125.748 119.070 0.039 0.000 2.652 64 H HA 0.103 nan 4.556 nan 0.000 0.349 64 H C 1.389 176.775 175.328 0.095 0.000 1.099 64 H CA 0.092 56.178 56.048 0.062 0.000 1.417 64 H CB 3.013 32.795 29.762 0.034 0.000 1.457 64 H HN 0.511 8.790 8.280 0.172 0.105 0.568 65 L N 5.451 126.531 121.223 -0.238 0.000 2.189 65 L HA -0.328 nan 4.340 nan 0.000 0.214 65 L C 1.738 178.673 176.870 0.108 0.000 1.097 65 L CA 2.575 57.439 54.840 0.039 0.000 0.764 65 L CB -0.131 41.874 42.059 -0.091 0.000 0.900 65 L HN 0.738 8.625 8.230 -0.571 0.000 0.436 66 S N -1.539 114.212 115.700 0.086 0.000 2.547 66 S HA -0.245 nan 4.470 nan 0.000 0.235 66 S C 1.793 176.399 174.600 0.011 0.000 0.980 66 S CA 2.223 60.516 58.200 0.154 0.000 0.941 66 S CB -0.289 63.088 63.200 0.294 0.000 0.763 66 S HN -0.413 7.889 8.310 0.031 0.027 0.532 67 S N 1.515 117.114 115.700 -0.168 0.000 2.469 67 S HA -0.126 nan 4.470 nan 0.000 0.238 67 S C -0.375 173.871 174.600 -0.590 0.000 0.998 67 S CA 2.722 60.651 58.200 -0.451 0.000 0.957 67 S CB 0.415 63.153 63.200 -0.770 0.000 0.764 67 S HN -0.183 7.903 8.310 -0.114 0.156 0.514 68 F N 0.568 120.530 119.950 0.019 0.000 2.432 68 F HA 0.425 nan 4.527 nan 0.000 0.329 68 F C -0.845 174.959 175.800 0.007 0.000 1.076 68 F CA -0.967 57.038 58.000 0.009 0.000 1.018 68 F CB 2.179 41.180 39.000 0.001 0.000 1.201 68 F HN -0.612 7.549 8.300 -0.136 0.057 0.489 69 K N -2.254 118.261 120.400 0.193 0.000 2.579 69 K HA 0.398 nan 4.320 nan 0.000 0.284 69 K C -2.132 174.523 176.600 0.091 0.000 0.990 69 K CA -1.324 55.028 56.287 0.108 0.000 0.880 69 K CB 3.208 35.741 32.500 0.055 0.000 1.488 69 K HN 0.648 9.034 8.250 0.226 0.000 0.425 70 V N 1.712 121.660 119.914 0.058 0.000 2.455 70 V HA 0.261 nan 4.120 nan 0.000 0.273 70 V C 0.266 176.377 176.094 0.029 0.000 1.045 70 V CA 0.178 62.505 62.300 0.044 0.000 0.976 70 V CB -1.152 30.688 31.823 0.028 0.000 0.993 70 V HN 0.304 8.523 8.190 0.048 0.000 0.475 71 G N 6.236 115.060 108.800 0.040 0.000 2.621 71 G HA2 0.341 nan 3.960 nan 0.000 0.271 71 G HA3 0.341 nan 3.960 nan 0.000 0.271 71 G C 0.529 175.401 174.900 -0.047 0.000 1.236 71 G CA -0.945 44.162 45.100 0.012 0.000 0.958 71 G HN 0.272 8.599 8.290 0.062 0.000 0.512 72 Q N -0.975 118.722 119.800 -0.172 0.000 2.364 72 Q HA -0.240 nan 4.340 nan 0.000 0.209 72 Q C 0.523 176.259 176.000 -0.440 0.000 0.977 72 Q CA 2.742 58.330 55.803 -0.357 0.000 0.885 72 Q CB -0.283 28.107 28.738 -0.579 0.000 0.941 72 Q HN 0.656 8.829 8.270 -0.162 0.000 0.464 73 F N -1.898 118.056 119.950 0.006 0.000 2.639 73 F HA 0.256 nan 4.527 nan 0.000 0.302 73 F C 0.082 175.885 175.800 0.005 0.000 1.097 73 F CA -0.852 57.150 58.000 0.005 0.000 1.294 73 F CB -0.274 38.729 39.000 0.005 0.000 1.027 73 F HN -0.572 7.701 8.300 0.019 0.039 0.550 74 G N -0.706 108.170 108.800 0.126 0.000 2.176 74 G HA2 -0.354 nan 3.960 nan 0.000 0.253 74 G HA3 -0.354 nan 3.960 nan 0.000 0.253 74 G C -1.031 173.916 174.900 0.078 0.000 0.979 74 G CA 0.043 45.191 45.100 0.080 0.000 0.641 74 G HN -0.248 7.907 8.290 0.074 0.180 0.530 75 S N -1.014 114.750 115.700 0.106 0.000 2.654 75 S HA 0.127 nan 4.470 nan 0.000 0.283 75 S C -0.402 174.242 174.600 0.074 0.000 1.180 75 S CA -0.832 57.415 58.200 0.078 0.000 1.021 75 S CB 1.805 65.054 63.200 0.082 0.000 1.018 75 S HN -0.530 7.809 8.310 0.157 0.066 0.532 76 L N 1.371 122.627 121.223 0.055 0.000 2.426 76 L HA 0.404 nan 4.340 nan 0.000 0.271 76 L C -0.750 176.181 176.870 0.103 0.000 1.169 76 L CA 0.612 55.492 54.840 0.068 0.000 0.836 76 L CB 1.075 43.149 42.059 0.026 0.000 1.112 76 L HN 0.191 8.444 8.230 0.037 0.000 0.465 77 M N 3.669 123.356 119.600 0.144 0.000 2.569 77 M HA 0.373 nan 4.480 nan 0.000 0.279 77 M C -2.038 174.379 176.300 0.195 0.000 1.253 77 M CA -0.904 54.489 55.300 0.154 0.000 0.867 77 M CB 4.313 36.975 32.600 0.103 0.000 1.727 77 M HN 0.663 9.042 8.290 0.148 0.000 0.467 78 I N 0.344 120.995 120.570 0.136 0.000 2.471 78 I HA -0.157 nan 4.170 nan 0.000 0.286 78 I C -0.861 175.231 176.117 -0.040 0.000 1.079 78 I CA 0.721 62.013 61.300 -0.015 0.000 1.398 78 I CB 0.459 38.425 38.000 -0.056 0.000 1.403 78 I HN 0.192 8.477 8.210 0.125 0.000 0.530 79 D N 8.303 128.657 120.400 -0.078 0.000 2.121 79 D HA -0.121 nan 4.640 nan 0.000 0.209 79 D C -0.305 175.948 176.300 -0.079 0.000 0.981 79 D CA 1.835 55.800 54.000 -0.059 0.000 0.875 79 D CB 1.215 41.986 40.800 -0.047 0.000 1.016 79 D HN 0.649 8.844 8.370 -0.117 0.104 0.452 80 R N -1.954 118.483 120.500 -0.104 0.000 2.538 80 R HA 0.192 nan 4.340 nan 0.000 0.292 80 R C -1.727 174.493 176.300 -0.133 0.000 1.008 80 R CA -1.496 54.547 56.100 -0.096 0.000 0.896 80 R CB 2.129 32.385 30.300 -0.073 0.000 1.187 80 R HN -0.386 7.812 8.270 -0.120 0.000 0.440 81 L N 3.138 124.281 121.223 -0.134 0.000 2.477 81 L HA -0.032 nan 4.340 nan 0.000 0.272 81 L C -0.558 176.252 176.870 -0.100 0.000 1.157 81 L CA 0.745 55.491 54.840 -0.156 0.000 0.889 81 L CB 0.104 42.085 42.059 -0.130 0.000 1.158 81 L HN 0.074 8.239 8.230 -0.108 0.000 0.473 82 C N 8.563 127.812 119.300 -0.085 0.000 2.281 82 C HA 0.351 nan 4.460 nan 0.000 0.323 82 C C -1.402 173.576 174.990 -0.020 0.000 1.270 82 C CA -2.131 56.877 59.018 -0.016 0.000 1.559 82 C CB 0.132 27.875 27.740 0.005 0.000 2.239 82 C HN 0.571 8.728 8.230 -0.123 0.000 0.488 83 L N 8.913 130.072 121.223 -0.107 0.000 2.325 83 L HA 0.684 nan 4.340 nan 0.000 0.279 83 L C -0.810 176.094 176.870 0.056 0.000 1.054 83 L CA -0.430 54.303 54.840 -0.179 0.000 0.804 83 L CB 1.124 42.713 42.059 -0.784 0.000 1.200 83 L HN -0.222 7.968 8.230 -0.066 0.000 0.436 84 V N -1.558 118.468 119.914 0.188 0.000 2.715 84 V HA 0.663 nan 4.120 nan 0.000 0.310 84 V C -2.307 173.965 176.094 0.297 0.000 1.054 84 V CA -4.411 58.036 62.300 0.245 0.000 0.928 84 V CB 2.186 34.125 31.823 0.194 0.000 1.007 84 V HN 0.844 9.137 8.190 0.171 0.000 0.437 85 P HA 0.010 nan 4.420 nan 0.000 0.264 85 P C -0.991 176.294 177.300 -0.025 0.000 1.193 85 P CA -0.182 62.891 63.100 -0.045 0.000 0.763 85 P CB -0.327 31.342 31.700 -0.053 0.000 0.810 86 A N 0.000 122.754 122.820 -0.110 0.000 2.254 86 A HA 0.000 nan 4.320 nan 0.000 0.244 86 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 86 A CB 0.000 18.948 19.000 -0.087 0.000 0.831 86 A HN 0.000 7.993 8.150 -0.262 0.000 0.486