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 1pju_1_B DATA FIRST_RESID 3 DATA SEQUENCE cTREcGNLGF GIcPRSEGSP LNPIcINccS GYKGcNYYNS FGKFIcEGES DATA SEQUENCE DPKRPNAcTF NcDPNIAYSR cPRSQGKSLI YPTGcTTccT GYKGcYYFGK DATA SEQUENCE DGKFVcEGES DEP 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 3 c HA 0.000 nan 4.570 nan 0.000 0.325 3 c C 0.000 174.062 174.090 -0.047 0.000 1.270 3 c CA 0.000 56.297 56.329 -0.052 0.000 1.963 3 c CB 0.000 42.469 42.510 -0.068 0.000 2.134 4 T N -1.064 113.458 114.554 -0.053 0.000 2.923 4 T HA 0.555 4.904 4.350 -0.001 0.000 0.281 4 T C 0.383 175.054 174.700 -0.049 0.000 0.995 4 T CA -0.500 61.572 62.100 -0.047 0.000 0.985 4 T CB 1.083 69.923 68.868 -0.046 0.000 1.114 4 T HN 0.671 nan 8.240 nan 0.000 0.548 5 R N -0.071 120.404 120.500 -0.041 0.000 2.320 5 R HA 0.149 4.489 4.340 -0.001 0.000 0.211 5 R C 0.668 176.942 176.300 -0.043 0.000 0.931 5 R CA -0.080 55.996 56.100 -0.040 0.000 1.071 5 R CB -0.068 30.213 30.300 -0.031 0.000 1.025 5 R HN 0.793 nan 8.270 nan 0.000 0.495 6 E N 0.157 120.328 120.200 -0.048 0.000 2.376 6 E HA -0.059 4.290 4.350 -0.001 0.000 0.266 6 E C -0.959 175.606 176.600 -0.058 0.000 1.009 6 E CA -0.293 56.077 56.400 -0.049 0.000 0.902 6 E CB 0.767 30.437 29.700 -0.051 0.000 0.972 6 E HN 0.105 nan 8.360 nan 0.000 0.439 7 c N 5.708 124.278 118.600 -0.050 0.000 2.464 7 c HA 0.554 5.124 4.570 -0.001 0.000 0.370 7 c C 0.896 174.951 174.090 -0.059 0.000 1.267 7 c CA -0.036 56.261 56.329 -0.054 0.000 1.781 7 c CB -1.412 41.074 42.510 -0.041 0.000 2.431 7 c HN 0.804 nan 8.230 nan 0.000 0.556 8 G N 4.355 113.109 108.800 -0.077 0.000 2.569 8 G HA2 0.196 4.156 3.960 -0.001 0.000 0.249 8 G HA3 0.196 4.156 3.960 -0.001 0.000 0.249 8 G C 0.115 174.980 174.900 -0.057 0.000 1.216 8 G CA -0.182 44.868 45.100 -0.083 0.000 0.845 8 G HN 0.880 nan 8.290 nan 0.000 0.568 9 N N 0.141 118.814 118.700 -0.045 0.000 2.599 9 N HA 0.234 4.974 4.740 -0.001 0.000 0.309 9 N C 0.084 175.597 175.510 0.005 0.000 1.743 9 N CA -0.335 52.706 53.050 -0.015 0.000 0.918 9 N CB -0.013 38.469 38.487 -0.008 0.000 1.339 9 N HN 0.365 nan 8.380 nan 0.000 0.493 10 L N -1.231 119.993 121.223 0.001 0.000 2.475 10 L HA 0.467 4.807 4.340 -0.001 0.000 0.253 10 L C 1.718 178.662 176.870 0.123 0.000 1.198 10 L CA -0.268 54.596 54.840 0.041 0.000 0.814 10 L CB 0.768 42.841 42.059 0.022 0.000 1.134 10 L HN 0.255 nan 8.230 nan 0.000 0.478 11 G N 0.422 109.334 108.800 0.186 0.000 2.524 11 G HA2 0.174 4.134 3.960 -0.001 0.000 0.210 11 G HA3 0.174 4.134 3.960 -0.001 0.000 0.210 11 G C -0.163 175.077 174.900 0.565 0.000 1.187 11 G CA 0.314 45.626 45.100 0.352 0.000 0.825 11 G HN 0.558 nan 8.290 nan 0.000 0.558 12 F N -2.077 118.102 119.950 0.381 0.000 2.693 12 F HA 0.747 5.274 4.527 -0.001 0.000 0.309 12 F C -0.366 175.650 175.800 0.360 0.000 1.129 12 F CA -1.314 56.918 58.000 0.387 0.000 0.948 12 F CB 1.081 40.253 39.000 0.288 0.000 1.315 12 F HN 0.272 nan 8.300 nan 0.000 0.447 13 G N 1.208 110.227 108.800 0.365 0.000 2.482 13 G HA2 0.700 4.659 3.960 -0.001 0.000 0.317 13 G HA3 0.700 4.659 3.960 -0.001 0.000 0.317 13 G C -1.565 173.448 174.900 0.189 0.000 1.241 13 G CA -1.158 43.941 45.100 -0.002 0.000 0.967 13 G HN 1.063 nan 8.290 nan 0.000 0.482 14 I N -1.693 118.975 120.570 0.163 0.000 2.465 14 I HA 0.588 4.758 4.170 -0.001 0.000 0.291 14 I C -0.845 175.326 176.117 0.090 0.000 1.014 14 I CA -0.975 60.429 61.300 0.173 0.000 1.093 14 I CB 2.086 40.230 38.000 0.240 0.000 1.267 14 I HN 0.284 nan 8.210 nan 0.000 0.431 15 c N 5.560 124.192 118.600 0.054 0.000 2.362 15 c HA 0.441 5.010 4.570 -0.001 0.000 0.309 15 c C -2.432 171.651 174.090 -0.011 0.000 1.110 15 c CA -1.491 54.863 56.329 0.041 0.000 1.485 15 c CB -0.066 42.475 42.510 0.052 0.000 1.949 15 c HN 0.547 nan 8.230 nan 0.000 0.419 16 P HA 0.148 nan 4.420 nan 0.000 0.257 16 P C -0.081 177.253 177.300 0.056 0.000 1.189 16 P CA 0.817 63.822 63.100 -0.157 0.000 0.780 16 P CB 0.215 31.720 31.700 -0.324 0.000 0.772 17 R N 0.894 121.471 120.500 0.128 0.000 2.707 17 R HA 0.590 4.930 4.340 -0.001 0.000 0.272 17 R C -1.057 175.308 176.300 0.109 0.000 1.011 17 R CA -0.764 55.395 56.100 0.098 0.000 0.893 17 R CB 0.609 30.951 30.300 0.071 0.000 1.233 17 R HN 0.081 nan 8.270 nan 0.000 0.464 18 S N 2.091 117.838 115.700 0.078 0.000 2.544 18 S HA 0.126 4.596 4.470 -0.001 0.000 0.290 18 S C -0.574 174.080 174.600 0.089 0.000 1.276 18 S CA -0.135 58.111 58.200 0.077 0.000 1.075 18 S CB 0.099 63.337 63.200 0.064 0.000 0.849 18 S HN 0.469 nan 8.310 nan 0.000 0.494 19 E N 0.919 121.189 120.200 0.117 0.000 2.367 19 E HA 0.641 4.991 4.350 -0.001 0.000 0.273 19 E C 0.275 176.962 176.600 0.146 0.000 0.903 19 E CA -0.512 55.957 56.400 0.114 0.000 0.764 19 E CB 2.087 31.860 29.700 0.123 0.000 1.252 19 E HN 0.862 nan 8.360 nan 0.000 0.446 20 G N 1.166 110.026 108.800 0.100 0.000 2.795 20 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.664 20 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.664 20 G C -0.514 174.415 174.900 0.048 0.000 1.381 20 G CA -0.237 44.926 45.100 0.106 0.000 0.853 20 G HN 1.024 nan 8.290 nan 0.000 0.545 21 S N -0.695 115.008 115.700 0.006 0.000 2.588 21 S HA 0.802 5.271 4.470 -0.001 0.000 0.269 21 S C -1.938 172.623 174.600 -0.064 0.000 1.157 21 S CA -0.409 57.675 58.200 -0.195 0.000 0.824 21 S CB 2.266 65.354 63.200 -0.188 0.000 1.126 21 S HN 0.504 nan 8.310 nan 0.000 0.464 22 P HA -0.091 nan 4.420 nan 0.000 0.216 22 P C 1.292 178.566 177.300 -0.044 0.000 1.157 22 P CA 1.085 64.173 63.100 -0.020 0.000 0.880 22 P CB 0.064 31.705 31.700 -0.099 0.000 0.791 23 L N -2.479 118.702 121.223 -0.069 0.000 2.418 23 L HA 0.042 4.381 4.340 -0.001 0.000 0.218 23 L C 0.732 177.583 176.870 -0.032 0.000 1.125 23 L CA 1.178 55.984 54.840 -0.056 0.000 0.835 23 L CB -0.861 41.161 42.059 -0.061 0.000 0.953 23 L HN 0.048 nan 8.230 nan 0.000 0.454 24 N N 0.464 119.149 118.700 -0.024 0.000 2.841 24 N HA 0.260 5.000 4.740 -0.001 0.000 0.257 24 N C -2.710 172.813 175.510 0.021 0.000 1.396 24 N CA -1.600 51.445 53.050 -0.007 0.000 0.823 24 N CB 1.213 39.690 38.487 -0.016 0.000 1.162 24 N HN -0.109 nan 8.380 nan 0.000 0.503 25 P HA 0.302 nan 4.420 nan 0.000 0.277 25 P C -0.186 177.151 177.300 0.062 0.000 1.240 25 P CA -0.460 62.683 63.100 0.072 0.000 0.798 25 P CB 0.824 32.560 31.700 0.060 0.000 0.979 26 I N -1.058 119.565 120.570 0.089 0.000 2.499 26 I HA 0.418 4.588 4.170 -0.001 0.000 0.296 26 I C -0.133 176.007 176.117 0.038 0.000 0.992 26 I CA -0.833 60.506 61.300 0.066 0.000 1.297 26 I CB 1.071 39.133 38.000 0.102 0.000 1.410 26 I HN 0.258 nan 8.210 nan 0.000 0.507 27 c N 7.804 126.407 118.600 0.005 0.000 2.256 27 c HA 0.780 5.349 4.570 -0.001 0.000 0.333 27 c C -0.163 173.902 174.090 -0.042 0.000 1.183 27 c CA -0.260 56.057 56.329 -0.020 0.000 1.692 27 c CB -1.417 41.072 42.510 -0.034 0.000 2.274 27 c HN 0.832 nan 8.230 nan 0.000 0.509 28 I N 5.461 125.995 120.570 -0.061 0.000 3.149 28 I HA 0.528 4.698 4.170 -0.001 0.000 0.310 28 I C -1.480 174.528 176.117 -0.181 0.000 1.343 28 I CA -0.341 60.885 61.300 -0.124 0.000 0.955 28 I CB 2.333 40.249 38.000 -0.140 0.000 1.309 28 I HN 0.810 nan 8.210 nan 0.000 0.478 29 N N 1.724 120.276 118.700 -0.247 0.000 2.629 29 N HA 0.373 5.113 4.740 -0.001 0.000 0.279 29 N C -0.213 175.063 175.510 -0.391 0.000 1.344 29 N CA -0.740 52.152 53.050 -0.263 0.000 0.789 29 N CB 1.225 39.612 38.487 -0.166 0.000 1.508 29 N HN 0.537 nan 8.380 nan 0.000 0.516 30 c N -1.399 117.002 118.600 -0.332 0.000 2.432 30 c HA -0.045 4.524 4.570 -0.001 0.000 0.280 30 c C 2.720 176.651 174.090 -0.264 0.000 1.353 30 c CA 0.146 56.270 56.329 -0.342 0.000 1.766 30 c CB -1.401 40.967 42.510 -0.237 0.000 1.924 30 c HN 0.883 nan 8.230 nan 0.000 0.509 31 c N 2.065 120.540 118.600 -0.209 0.000 2.432 31 c HA -0.098 4.472 4.570 -0.001 0.000 0.277 31 c C 3.091 177.063 174.090 -0.196 0.000 1.249 31 c CA 2.163 58.393 56.329 -0.164 0.000 1.725 31 c CB -1.201 41.231 42.510 -0.129 0.000 2.028 31 c HN 0.733 nan 8.230 nan 0.000 0.477 32 S N 0.016 115.567 115.700 -0.250 0.000 2.503 32 S HA 0.255 4.724 4.470 -0.001 0.000 0.217 32 S C 1.088 175.381 174.600 -0.511 0.000 0.999 32 S CA 0.543 58.567 58.200 -0.294 0.000 0.914 32 S CB -0.619 62.458 63.200 -0.204 0.000 0.782 32 S HN 0.814 nan 8.310 nan 0.000 0.520 33 G N 0.670 109.142 108.800 -0.546 0.000 2.614 33 G HA2 0.388 4.348 3.960 -0.001 0.000 0.239 33 G HA3 0.388 4.348 3.960 -0.001 0.000 0.239 33 G C -0.909 173.795 174.900 -0.327 0.000 1.240 33 G CA -0.362 44.379 45.100 -0.598 0.000 0.842 33 G HN 0.339 nan 8.290 nan 0.000 0.584 34 Y N -0.180 120.238 120.300 0.197 0.000 2.320 34 Y HA 0.364 4.913 4.550 -0.001 0.000 0.324 34 Y C 0.896 176.868 175.900 0.120 0.000 1.190 34 Y CA -0.730 57.437 58.100 0.113 0.000 1.215 34 Y CB 1.326 39.839 38.460 0.088 0.000 1.221 34 Y HN 0.431 nan 8.280 nan 0.000 0.486 35 K N 0.906 121.441 120.400 0.224 0.000 2.489 35 K HA 0.283 4.602 4.320 -0.001 0.000 0.278 35 K C 0.988 177.669 176.600 0.135 0.000 1.000 35 K CA 1.541 57.910 56.287 0.137 0.000 1.012 35 K CB -0.205 32.339 32.500 0.072 0.000 0.903 35 K HN 0.876 nan 8.250 nan 0.000 0.485 36 G N 2.033 110.903 108.800 0.116 0.000 2.268 36 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.240 36 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.240 36 G C -0.021 174.939 174.900 0.100 0.000 1.010 36 G CA 0.052 45.210 45.100 0.097 0.000 0.618 36 G HN 0.658 nan 8.290 nan 0.000 0.516 37 c N 1.863 120.540 118.600 0.129 0.000 2.330 37 c HA 0.723 5.293 4.570 -0.001 0.000 0.344 37 c C 0.301 174.361 174.090 -0.050 0.000 1.273 37 c CA -1.074 55.266 56.329 0.019 0.000 1.879 37 c CB 0.745 43.261 42.510 0.010 0.000 2.376 37 c HN 0.485 nan 8.230 nan 0.000 0.534 38 N N 1.279 119.900 118.700 -0.132 0.000 2.473 38 N HA 0.496 5.235 4.740 -0.001 0.000 0.291 38 N C -1.180 173.952 175.510 -0.629 0.000 1.083 38 N CA -0.199 52.760 53.050 -0.152 0.000 0.951 38 N CB 0.676 39.184 38.487 0.036 0.000 1.164 38 N HN 0.572 nan 8.380 nan 0.000 0.480 39 Y N 1.084 121.081 120.300 -0.504 0.000 2.393 39 Y HA 0.457 5.006 4.550 -0.001 0.000 0.341 39 Y C -0.567 174.848 175.900 -0.809 0.000 0.988 39 Y CA -0.582 57.222 58.100 -0.492 0.000 1.078 39 Y CB 1.108 39.375 38.460 -0.321 0.000 1.203 39 Y HN 0.410 nan 8.280 nan 0.000 0.453 40 Y N 0.992 121.093 120.300 -0.332 0.000 2.576 40 Y HA 0.355 4.905 4.550 -0.001 0.000 0.346 40 Y C -0.033 175.659 175.900 -0.348 0.000 1.018 40 Y CA -1.519 56.324 58.100 -0.428 0.000 1.050 40 Y CB 1.325 39.307 38.460 -0.797 0.000 1.280 40 Y HN 0.672 nan 8.280 nan 0.000 0.474 41 N N -1.029 117.681 118.700 0.016 0.000 2.418 41 N HA 0.106 4.845 4.740 -0.001 0.000 0.283 41 N C 0.650 176.262 175.510 0.171 0.000 1.267 41 N CA -0.031 53.074 53.050 0.092 0.000 0.975 41 N CB 0.270 38.856 38.487 0.166 0.000 1.167 41 N HN 0.586 nan 8.380 nan 0.000 0.581 42 S N -1.229 114.551 115.700 0.133 0.000 2.419 42 S HA -0.080 4.390 4.470 -0.001 0.000 0.233 42 S C 1.264 175.825 174.600 -0.066 0.000 1.016 42 S CA 0.791 59.002 58.200 0.018 0.000 0.974 42 S CB -0.783 62.292 63.200 -0.210 0.000 0.786 42 S HN 0.509 nan 8.310 nan 0.000 0.492 43 F N 2.027 122.062 119.950 0.141 0.000 2.811 43 F HA 0.372 4.899 4.527 -0.000 0.000 0.301 43 F C 1.959 177.843 175.800 0.140 0.000 1.151 43 F CA 0.099 58.167 58.000 0.115 0.000 1.412 43 F CB -0.467 38.581 39.000 0.080 0.000 1.113 43 F HN 0.384 nan 8.300 nan 0.000 0.579 44 G N 0.831 109.830 108.800 0.332 0.000 2.132 44 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.234 44 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.234 44 G C 0.354 175.437 174.900 0.305 0.000 0.989 44 G CA -0.140 45.129 45.100 0.282 0.000 0.676 44 G HN 0.353 nan 8.290 nan 0.000 0.522 45 K N 0.169 120.754 120.400 0.308 0.000 2.276 45 K HA 0.484 4.804 4.320 -0.001 0.000 0.283 45 K C 0.312 177.098 176.600 0.309 0.000 1.044 45 K CA -0.962 55.495 56.287 0.284 0.000 0.944 45 K CB 0.221 32.831 32.500 0.184 0.000 1.012 45 K HN 0.126 nan 8.250 nan 0.000 0.472 46 F N 6.121 126.170 119.950 0.166 0.000 2.608 46 F HA -0.047 4.479 4.527 -0.001 0.000 0.380 46 F C 0.600 176.329 175.800 -0.117 0.000 1.083 46 F CA 0.143 58.062 58.000 -0.135 0.000 1.266 46 F CB 0.407 39.351 39.000 -0.092 0.000 1.076 46 F HN 0.501 nan 8.300 nan 0.000 0.574 47 I N 4.846 124.846 120.570 -0.950 0.000 3.366 47 I HA 0.114 4.283 4.170 -0.001 0.000 0.267 47 I C 0.464 175.974 176.117 -1.012 0.000 1.149 47 I CA 0.839 61.726 61.300 -0.689 0.000 1.436 47 I CB -0.554 37.215 38.000 -0.385 0.000 1.379 47 I HN 0.745 nan 8.210 nan 0.000 0.460 48 c N -0.562 117.271 118.600 -1.279 0.000 3.303 48 c HA 0.521 5.091 4.570 -0.001 0.000 0.340 48 c C -0.250 173.624 174.090 -0.360 0.000 1.274 48 c CA -1.032 54.832 56.329 -0.775 0.000 1.234 48 c CB 1.508 43.817 42.510 -0.335 0.000 1.532 48 c HN 0.432 nan 8.230 nan 0.000 0.483 49 E N 1.021 121.272 120.200 0.084 0.000 2.331 49 E HA 0.483 4.833 4.350 -0.001 0.000 0.272 49 E C 0.810 177.505 176.600 0.158 0.000 1.036 49 E CA 0.093 56.624 56.400 0.218 0.000 0.864 49 E CB 1.273 31.108 29.700 0.225 0.000 1.035 49 E HN 1.119 nan 8.360 nan 0.000 0.408 50 G N 2.974 111.953 108.800 0.299 0.000 2.484 50 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.235 50 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.235 50 G C 0.091 175.021 174.900 0.050 0.000 1.282 50 G CA -0.168 45.008 45.100 0.126 0.000 0.857 50 G HN 0.742 nan 8.290 nan 0.000 0.571 51 E N 0.040 120.216 120.200 -0.040 0.000 2.481 51 E HA 0.094 4.444 4.350 -0.001 0.000 0.198 51 E C 0.754 177.346 176.600 -0.013 0.000 1.027 51 E CA -0.065 56.321 56.400 -0.023 0.000 0.900 51 E CB 0.686 30.355 29.700 -0.052 0.000 0.993 51 E HN 0.289 nan 8.360 nan 0.000 0.482 52 S N 1.333 117.026 115.700 -0.012 0.000 2.457 52 S HA 0.073 4.542 4.470 -0.001 0.000 0.289 52 S C -0.766 173.904 174.600 0.117 0.000 1.163 52 S CA -0.762 57.450 58.200 0.019 0.000 1.078 52 S CB 0.764 63.922 63.200 -0.071 0.000 0.987 52 S HN 0.045 nan 8.310 nan 0.000 0.482 53 D N 5.652 126.085 120.400 0.057 0.000 2.336 53 D HA 0.232 4.871 4.640 -0.001 0.000 0.249 53 D C -1.308 174.975 176.300 -0.028 0.000 1.213 53 D CA -2.045 51.949 54.000 -0.010 0.000 0.870 53 D CB 1.455 42.225 40.800 -0.050 0.000 1.076 53 D HN 0.260 nan 8.370 nan 0.000 0.483 54 P HA -0.155 nan 4.420 nan 0.000 0.221 54 P C 0.659 177.799 177.300 -0.267 0.000 1.145 54 P CA 1.045 63.959 63.100 -0.311 0.000 0.795 54 P CB 0.360 31.470 31.700 -0.984 0.000 0.775 55 K N -0.225 119.883 120.400 -0.487 0.000 2.365 55 K HA 0.011 4.330 4.320 -0.001 0.000 0.197 55 K C 0.763 177.186 176.600 -0.296 0.000 1.042 55 K CA 0.427 56.222 56.287 -0.819 0.000 0.987 55 K CB 0.077 31.933 32.500 -1.073 0.000 0.779 55 K HN 0.258 nan 8.250 nan 0.000 0.484 56 R N 0.340 120.830 120.500 -0.016 0.000 3.179 56 R HA 0.209 4.549 4.340 -0.001 0.000 0.231 56 R C -3.126 173.248 176.300 0.123 0.000 1.796 56 R CA -1.298 54.887 56.100 0.142 0.000 1.233 56 R CB 0.070 30.412 30.300 0.070 0.000 1.545 56 R HN -0.196 nan 8.270 nan 0.000 0.552 57 P HA 0.024 nan 4.420 nan 0.000 0.269 57 P C -0.703 176.627 177.300 0.050 0.000 1.215 57 P CA -0.232 62.935 63.100 0.112 0.000 0.780 57 P CB 0.631 32.406 31.700 0.124 0.000 0.898 58 N N -0.033 118.671 118.700 0.007 0.000 2.415 58 N HA 0.201 4.940 4.740 -0.001 0.000 0.248 58 N C 0.098 175.586 175.510 -0.037 0.000 1.271 58 N CA -0.072 52.966 53.050 -0.020 0.000 0.913 58 N CB 0.026 38.486 38.487 -0.045 0.000 1.129 58 N HN 0.432 nan 8.380 nan 0.000 0.444 59 A N 1.081 123.875 122.820 -0.043 0.000 2.395 59 A HA 0.418 4.738 4.320 -0.001 0.000 0.286 59 A C -0.201 177.329 177.584 -0.090 0.000 1.193 59 A CA -0.238 51.758 52.037 -0.068 0.000 0.852 59 A CB -0.495 18.469 19.000 -0.059 0.000 1.118 59 A HN 0.643 nan 8.150 nan 0.000 0.524 60 c N 0.730 119.258 118.600 -0.119 0.000 2.994 60 c HA 0.722 5.292 4.570 -0.001 0.000 0.304 60 c C 0.789 174.774 174.090 -0.175 0.000 1.273 60 c CA -0.524 55.731 56.329 -0.124 0.000 1.537 60 c CB 1.619 44.066 42.510 -0.106 0.000 2.001 60 c HN 0.944 nan 8.230 nan 0.000 0.471 61 T N -0.326 114.142 114.554 -0.144 0.000 2.813 61 T HA 0.297 4.646 4.350 -0.001 0.000 0.297 61 T C 0.428 175.095 174.700 -0.055 0.000 1.036 61 T CA 0.135 62.138 62.100 -0.160 0.000 1.044 61 T CB 0.140 68.952 68.868 -0.093 0.000 0.993 61 T HN 0.443 nan 8.240 nan 0.000 0.535 62 F N 1.493 121.394 119.950 -0.082 0.000 2.811 62 F HA 0.304 4.831 4.527 -0.000 0.000 0.301 62 F C 1.107 176.861 175.800 -0.076 0.000 1.151 62 F CA -0.728 57.223 58.000 -0.083 0.000 1.412 62 F CB -1.072 37.884 39.000 -0.073 0.000 1.113 62 F HN 0.404 nan 8.300 nan 0.000 0.579 63 N N 0.039 118.796 118.700 0.095 0.000 2.483 63 N HA 0.020 4.759 4.740 -0.001 0.000 0.264 63 N C -0.256 175.251 175.510 -0.005 0.000 1.197 63 N CA -0.035 53.033 53.050 0.031 0.000 0.927 63 N CB 0.370 38.857 38.487 0.000 0.000 1.065 63 N HN -0.049 nan 8.380 nan 0.000 0.461 64 c N 1.069 119.662 118.600 -0.012 0.000 2.657 64 c HA 0.043 4.612 4.570 -0.001 0.000 0.420 64 c C 0.983 175.047 174.090 -0.044 0.000 1.323 64 c CA -0.777 55.533 56.329 -0.031 0.000 1.894 64 c CB -0.291 42.207 42.510 -0.021 0.000 2.681 64 c HN 0.571 nan 8.230 nan 0.000 0.613 65 D N 3.227 123.587 120.400 -0.066 0.000 2.339 65 D HA 0.207 4.847 4.640 -0.001 0.000 0.241 65 D C -1.546 174.727 176.300 -0.045 0.000 1.183 65 D CA -1.782 52.176 54.000 -0.070 0.000 0.859 65 D CB 1.159 41.891 40.800 -0.113 0.000 1.067 65 D HN 0.287 nan 8.370 nan 0.000 0.484 66 P HA 0.008 nan 4.420 nan 0.000 0.234 66 P C 0.549 177.852 177.300 0.004 0.000 1.167 66 P CA 0.495 63.590 63.100 -0.007 0.000 0.763 66 P CB 0.289 31.988 31.700 -0.002 0.000 0.835 67 N N -0.575 118.117 118.700 -0.012 0.000 2.398 67 N HA 0.074 4.813 4.740 -0.001 0.000 0.188 67 N C 0.414 175.917 175.510 -0.011 0.000 1.122 67 N CA 0.378 53.427 53.050 -0.003 0.000 0.866 67 N CB 0.568 39.039 38.487 -0.027 0.000 0.970 67 N HN 0.271 nan 8.380 nan 0.000 0.462 68 I N 0.701 121.259 120.570 -0.020 0.000 2.339 68 I HA 0.231 4.401 4.170 -0.001 0.000 0.290 68 I C 0.798 176.940 176.117 0.042 0.000 0.994 68 I CA -0.372 60.923 61.300 -0.009 0.000 1.191 68 I CB 1.888 39.867 38.000 -0.036 0.000 1.343 68 I HN -0.090 nan 8.210 nan 0.000 0.458 69 A N 6.497 129.360 122.820 0.073 0.000 2.013 69 A HA 0.269 4.588 4.320 -0.001 0.000 0.204 69 A C 0.124 177.871 177.584 0.273 0.000 1.262 69 A CA 0.598 52.732 52.037 0.162 0.000 0.800 69 A CB 0.411 19.545 19.000 0.223 0.000 0.909 69 A HN 0.734 nan 8.150 nan 0.000 0.472 70 Y N -1.892 118.495 120.300 0.145 0.000 2.689 70 Y HA 0.657 5.207 4.550 -0.000 0.000 0.333 70 Y C -0.620 175.390 175.900 0.183 0.000 1.208 70 Y CA -1.016 57.168 58.100 0.141 0.000 1.055 70 Y CB 0.543 39.048 38.460 0.076 0.000 1.304 70 Y HN 0.151 nan 8.280 nan 0.000 0.455 71 S N 1.124 116.960 115.700 0.227 0.000 2.599 71 S HA 0.772 5.241 4.470 -0.001 0.000 0.294 71 S C -1.293 173.376 174.600 0.114 0.000 1.094 71 S CA -1.200 56.945 58.200 -0.092 0.000 0.931 71 S CB 2.302 65.259 63.200 -0.406 0.000 1.093 71 S HN 0.779 nan 8.310 nan 0.000 0.488 72 R N 0.736 121.277 120.500 0.068 0.000 2.388 72 R HA 0.568 4.908 4.340 -0.001 0.000 0.314 72 R C -1.181 175.139 176.300 0.035 0.000 0.959 72 R CA -0.452 55.719 56.100 0.119 0.000 0.851 72 R CB 1.207 31.645 30.300 0.230 0.000 1.168 72 R HN 0.719 nan 8.270 nan 0.000 0.472 73 c N 2.910 121.532 118.600 0.038 0.000 2.401 73 c HA 0.369 4.938 4.570 -0.001 0.000 0.356 73 c C -0.855 173.268 174.090 0.056 0.000 1.192 73 c CA -1.622 54.736 56.329 0.048 0.000 2.028 73 c CB 1.819 44.371 42.510 0.070 0.000 2.344 73 c HN 0.599 nan 8.230 nan 0.000 0.525 74 P HA -0.119 nan 4.420 nan 0.000 0.216 74 P C -0.036 177.291 177.300 0.045 0.000 1.157 74 P CA 1.443 64.574 63.100 0.052 0.000 0.880 74 P CB 0.071 31.806 31.700 0.059 0.000 0.791 75 R N -0.574 119.955 120.500 0.048 0.000 2.540 75 R HA 0.445 4.784 4.340 -0.001 0.000 0.287 75 R C 0.430 176.752 176.300 0.037 0.000 0.980 75 R CA -0.132 55.990 56.100 0.036 0.000 0.966 75 R CB 0.798 31.118 30.300 0.034 0.000 1.106 75 R HN 0.043 nan 8.270 nan 0.000 0.480 76 S N 0.025 115.739 115.700 0.024 0.000 2.741 76 S HA 0.034 4.503 4.470 -0.001 0.000 0.247 76 S C -0.113 174.494 174.600 0.012 0.000 1.050 76 S CA -0.707 57.507 58.200 0.024 0.000 1.025 76 S CB 0.201 63.412 63.200 0.019 0.000 0.897 76 S HN 0.625 nan 8.310 nan 0.000 0.508 77 Q N 0.543 120.344 119.800 0.003 0.000 2.304 77 Q HA 0.714 5.054 4.340 -0.001 0.000 0.270 77 Q C 0.167 176.148 176.000 -0.032 0.000 1.035 77 Q CA -0.632 55.159 55.803 -0.020 0.000 0.781 77 Q CB 1.549 30.265 28.738 -0.037 0.000 1.261 77 Q HN 0.600 nan 8.270 nan 0.000 0.444 78 G N 2.290 111.068 108.800 -0.036 0.000 2.342 78 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.220 78 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.220 78 G C -1.431 173.473 174.900 0.007 0.000 1.243 78 G CA -0.925 44.150 45.100 -0.043 0.000 1.083 78 G HN 0.532 nan 8.290 nan 0.000 0.500 79 K N -0.221 120.199 120.400 0.034 0.000 2.138 79 K HA 0.631 4.950 4.320 -0.001 0.000 0.263 79 K C 1.085 177.733 176.600 0.080 0.000 0.965 79 K CA 0.062 56.387 56.287 0.064 0.000 0.868 79 K CB 1.827 34.378 32.500 0.086 0.000 1.083 79 K HN 0.433 nan 8.250 nan 0.000 0.443 80 S N 1.968 117.722 115.700 0.090 0.000 2.436 80 S HA 0.021 4.491 4.470 -0.001 0.000 0.228 80 S C 0.137 174.814 174.600 0.129 0.000 1.014 80 S CA 0.472 58.742 58.200 0.116 0.000 0.950 80 S CB 0.083 63.363 63.200 0.133 0.000 0.784 80 S HN 0.431 nan 8.310 nan 0.000 0.504 81 L N 1.227 122.521 121.223 0.119 0.000 2.438 81 L HA 0.673 5.012 4.340 -0.001 0.000 0.270 81 L C -1.180 175.790 176.870 0.166 0.000 0.972 81 L CA -0.613 54.311 54.840 0.141 0.000 0.831 81 L CB 1.924 44.044 42.059 0.101 0.000 1.273 81 L HN 0.196 nan 8.230 nan 0.000 0.405 82 I N 5.284 125.983 120.570 0.216 0.000 2.354 82 I HA 0.553 4.723 4.170 -0.001 0.000 0.286 82 I C -1.992 174.339 176.117 0.357 0.000 1.007 82 I CA -0.286 61.163 61.300 0.249 0.000 1.167 82 I CB 0.838 38.987 38.000 0.249 0.000 1.320 82 I HN 0.727 nan 8.210 nan 0.000 0.458 83 Y N 8.440 128.832 120.300 0.153 0.000 2.390 83 Y HA 0.612 5.162 4.550 -0.001 0.000 0.324 83 Y C -2.481 173.481 175.900 0.103 0.000 1.151 83 Y CA -1.264 56.926 58.100 0.149 0.000 1.053 83 Y CB 1.090 39.622 38.460 0.120 0.000 1.277 83 Y HN 0.560 nan 8.280 nan 0.000 0.432 84 P HA 0.337 nan 4.420 nan 0.000 0.289 84 P C 0.262 177.507 177.300 -0.092 0.000 1.299 84 P CA -0.091 62.663 63.100 -0.577 0.000 0.766 84 P CB 0.870 32.210 31.700 -0.601 0.000 1.226 85 T N -5.704 108.846 114.554 -0.007 0.000 3.022 85 T HA 0.359 4.709 4.350 -0.001 0.000 0.250 85 T C 1.165 175.868 174.700 0.005 0.000 1.060 85 T CA 0.624 62.768 62.100 0.074 0.000 1.013 85 T CB -0.669 68.285 68.868 0.144 0.000 0.982 85 T HN 0.808 nan 8.240 nan 0.000 0.508 86 G N 0.943 109.726 108.800 -0.029 0.000 2.591 86 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.298 86 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.298 86 G C 1.025 175.900 174.900 -0.042 0.000 1.195 86 G CA 0.163 45.241 45.100 -0.036 0.000 0.989 86 G HN 0.581 nan 8.290 nan 0.000 0.551 87 c N 2.326 120.896 118.600 -0.051 0.000 2.626 87 c HA 0.429 4.999 4.570 -0.001 0.000 0.266 87 c C 1.638 175.668 174.090 -0.100 0.000 1.317 87 c CA 0.610 56.900 56.329 -0.065 0.000 1.716 87 c CB -1.695 40.781 42.510 -0.057 0.000 1.819 87 c HN 0.745 nan 8.230 nan 0.000 0.578 88 T N 2.830 117.312 114.554 -0.120 0.000 2.891 88 T HA 0.189 4.538 4.350 -0.001 0.000 0.296 88 T C 0.626 175.175 174.700 -0.251 0.000 1.025 88 T CA 0.810 62.785 62.100 -0.208 0.000 1.149 88 T CB 0.326 69.053 68.868 -0.236 0.000 1.007 88 T HN 0.681 nan 8.240 nan 0.000 0.528 89 T N -0.752 113.631 114.554 -0.286 0.000 2.938 89 T HA 0.263 4.613 4.350 -0.001 0.000 0.285 89 T C 1.599 176.070 174.700 -0.381 0.000 1.028 89 T CA -0.949 60.986 62.100 -0.275 0.000 1.005 89 T CB 0.732 69.487 68.868 -0.187 0.000 1.157 89 T HN 0.590 nan 8.240 nan 0.000 0.550 90 c N -0.343 118.074 118.600 -0.305 0.000 2.403 90 c HA -0.065 4.504 4.570 -0.001 0.000 0.279 90 c C 3.057 177.012 174.090 -0.225 0.000 1.269 90 c CA 0.760 56.923 56.329 -0.277 0.000 1.774 90 c CB -1.600 40.797 42.510 -0.188 0.000 1.993 90 c HN 1.025 nan 8.230 nan 0.000 0.496 91 c N 1.233 119.718 118.600 -0.192 0.000 2.518 91 c HA -0.064 4.506 4.570 -0.001 0.000 0.279 91 c C 3.082 177.070 174.090 -0.170 0.000 1.279 91 c CA 1.953 58.195 56.329 -0.146 0.000 1.703 91 c CB -1.352 41.089 42.510 -0.115 0.000 2.072 91 c HN 0.740 nan 8.230 nan 0.000 0.487 92 T N -1.143 113.280 114.554 -0.218 0.000 3.113 92 T HA 0.221 4.570 4.350 -0.001 0.000 0.256 92 T C 0.952 175.417 174.700 -0.391 0.000 1.131 92 T CA 0.731 62.679 62.100 -0.253 0.000 1.074 92 T CB -0.534 68.200 68.868 -0.224 0.000 0.944 92 T HN 0.613 nan 8.240 nan 0.000 0.516 93 G N 0.232 108.779 108.800 -0.422 0.000 2.594 93 G HA2 0.405 4.365 3.960 -0.001 0.000 0.243 93 G HA3 0.405 4.365 3.960 -0.001 0.000 0.243 93 G C -0.995 173.794 174.900 -0.184 0.000 1.229 93 G CA -0.621 44.206 45.100 -0.456 0.000 0.843 93 G HN 0.355 nan 8.290 nan 0.000 0.578 94 Y N 0.341 120.765 120.300 0.206 0.000 2.299 94 Y HA 0.257 4.807 4.550 -0.001 0.000 0.326 94 Y C 1.302 177.246 175.900 0.073 0.000 1.164 94 Y CA -0.421 57.749 58.100 0.117 0.000 1.234 94 Y CB 1.045 39.570 38.460 0.108 0.000 1.219 94 Y HN 0.320 nan 8.280 nan 0.000 0.497 95 K N 1.254 121.771 120.400 0.196 0.000 2.489 95 K HA 0.194 4.514 4.320 -0.001 0.000 0.278 95 K C 0.950 177.561 176.600 0.018 0.000 1.000 95 K CA 1.102 57.422 56.287 0.056 0.000 1.012 95 K CB 0.099 32.628 32.500 0.049 0.000 0.903 95 K HN 1.039 nan 8.250 nan 0.000 0.485 96 G N 1.716 110.454 108.800 -0.104 0.000 2.176 96 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.253 96 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.253 96 G C 0.021 174.862 174.900 -0.099 0.000 0.979 96 G CA -0.080 44.978 45.100 -0.070 0.000 0.641 96 G HN 0.606 nan 8.290 nan 0.000 0.530 97 c N 0.398 118.885 118.600 -0.188 0.000 2.382 97 c HA 0.756 5.326 4.570 -0.001 0.000 0.327 97 c C -0.384 173.430 174.090 -0.460 0.000 1.250 97 c CA -0.971 55.232 56.329 -0.209 0.000 1.707 97 c CB 0.375 42.805 42.510 -0.134 0.000 2.272 97 c HN 0.323 nan 8.230 nan 0.000 0.506 98 Y N 1.690 121.871 120.300 -0.199 0.000 2.328 98 Y HA 0.492 5.041 4.550 -0.001 0.000 0.333 98 Y C -0.211 175.677 175.900 -0.021 0.000 0.958 98 Y CA -0.451 57.672 58.100 0.037 0.000 1.167 98 Y CB 0.477 39.029 38.460 0.153 0.000 1.151 98 Y HN 0.602 nan 8.280 nan 0.000 0.470 99 Y N 2.864 123.294 120.300 0.217 0.000 2.361 99 Y HA 0.567 5.117 4.550 -0.001 0.000 0.332 99 Y C -0.670 175.134 175.900 -0.161 0.000 1.101 99 Y CA -0.976 57.164 58.100 0.067 0.000 1.137 99 Y CB 0.972 39.406 38.460 -0.042 0.000 1.207 99 Y HN 0.400 nan 8.280 nan 0.000 0.463 100 F N 0.379 120.171 119.950 -0.264 0.000 2.561 100 F HA 0.672 5.199 4.527 -0.001 0.000 0.321 100 F C 0.790 176.446 175.800 -0.240 0.000 1.065 100 F CA -1.264 56.511 58.000 -0.374 0.000 0.934 100 F CB 1.483 39.939 39.000 -0.907 0.000 1.215 100 F HN 0.569 nan 8.300 nan 0.000 0.471 101 G N 1.071 109.895 108.800 0.040 0.000 2.616 101 G HA2 0.195 4.154 3.960 -0.001 0.000 0.268 101 G HA3 0.195 4.154 3.960 -0.001 0.000 0.268 101 G C 0.564 175.558 174.900 0.156 0.000 1.213 101 G CA -0.527 44.612 45.100 0.065 0.000 0.926 101 G HN 0.698 nan 8.290 nan 0.000 0.523 102 K N -0.503 119.983 120.400 0.144 0.000 2.280 102 K HA -0.093 4.226 4.320 -0.001 0.000 0.202 102 K C 1.637 178.341 176.600 0.174 0.000 1.047 102 K CA 1.614 58.009 56.287 0.179 0.000 0.942 102 K CB 0.016 32.594 32.500 0.131 0.000 0.739 102 K HN 0.653 nan 8.250 nan 0.000 0.457 103 D N -0.852 119.636 120.400 0.147 0.000 2.363 103 D HA 0.031 4.671 4.640 -0.001 0.000 0.226 103 D C 1.027 177.441 176.300 0.191 0.000 1.020 103 D CA 0.629 54.712 54.000 0.138 0.000 0.892 103 D CB 0.190 41.050 40.800 0.101 0.000 0.900 103 D HN 0.214 nan 8.370 nan 0.000 0.531 104 G N 0.009 108.974 108.800 0.276 0.000 2.159 104 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.256 104 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.256 104 G C 0.308 175.494 174.900 0.478 0.000 0.977 104 G CA 0.255 45.599 45.100 0.406 0.000 0.652 104 G HN 0.448 nan 8.290 nan 0.000 0.531 105 K N -0.066 120.542 120.400 0.346 0.000 2.110 105 K HA 0.654 4.974 4.320 -0.001 0.000 0.263 105 K C 0.281 176.967 176.600 0.142 0.000 0.975 105 K CA -1.195 55.276 56.287 0.306 0.000 0.895 105 K CB 0.269 32.864 32.500 0.157 0.000 1.060 105 K HN 0.195 nan 8.250 nan 0.000 0.448 106 F N 4.285 124.072 119.950 -0.272 0.000 2.607 106 F HA 0.043 4.569 4.527 -0.001 0.000 0.374 106 F C 0.368 175.933 175.800 -0.391 0.000 1.104 106 F CA 0.367 57.851 58.000 -0.859 0.000 1.296 106 F CB 0.435 39.011 39.000 -0.708 0.000 1.085 106 F HN 0.315 nan 8.300 nan 0.000 0.584 107 V N 3.817 122.978 119.914 -1.254 0.000 2.948 107 V HA 0.141 4.261 4.120 -0.001 0.000 0.234 107 V C 0.234 175.594 176.094 -1.224 0.000 1.205 107 V CA 0.901 62.650 62.300 -0.918 0.000 1.234 107 V CB 0.248 31.811 31.823 -0.434 0.000 1.020 107 V HN 1.057 nan 8.190 nan 0.000 0.491 108 c N -1.334 116.523 118.600 -1.238 0.000 3.249 108 c HA 0.536 5.106 4.570 -0.001 0.000 0.358 108 c C -0.744 173.358 174.090 0.020 0.000 1.187 108 c CA -1.149 54.864 56.329 -0.526 0.000 1.170 108 c CB 0.929 43.278 42.510 -0.268 0.000 1.478 108 c HN 0.444 nan 8.230 nan 0.000 0.508 109 E N 0.848 121.138 120.200 0.150 0.000 2.354 109 E HA 0.479 4.829 4.350 -0.001 0.000 0.269 109 E C 0.843 177.472 176.600 0.049 0.000 1.036 109 E CA 0.211 56.612 56.400 0.003 0.000 0.876 109 E CB 1.371 30.977 29.700 -0.156 0.000 1.009 109 E HN 1.055 nan 8.360 nan 0.000 0.416 110 G N 2.586 111.478 108.800 0.153 0.000 2.491 110 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.238 110 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.238 110 G C 0.097 175.008 174.900 0.017 0.000 1.277 110 G CA -0.144 45.022 45.100 0.109 0.000 0.851 110 G HN 0.694 nan 8.290 nan 0.000 0.573 111 E N -0.169 120.016 120.200 -0.025 0.000 2.489 111 E HA 0.111 4.461 4.350 -0.001 0.000 0.204 111 E C 0.477 177.080 176.600 0.005 0.000 1.006 111 E CA -0.007 56.383 56.400 -0.016 0.000 0.936 111 E CB 0.759 30.436 29.700 -0.038 0.000 1.002 111 E HN 0.324 nan 8.360 nan 0.000 0.488 112 S N 1.374 117.085 115.700 0.017 0.000 2.565 112 S HA 0.228 4.698 4.470 -0.001 0.000 0.290 112 S C -0.408 174.303 174.600 0.186 0.000 1.150 112 S CA -0.934 57.302 58.200 0.061 0.000 1.058 112 S CB 1.184 64.384 63.200 0.000 0.000 1.032 112 S HN 0.044 nan 8.310 nan 0.000 0.510 113 D N 1.778 122.270 120.400 0.154 0.000 2.358 113 D HA 0.204 4.844 4.640 -0.001 0.000 0.244 113 D C 0.172 176.601 176.300 0.215 0.000 1.163 113 D CA -0.241 53.848 54.000 0.147 0.000 0.945 113 D CB 0.422 41.264 40.800 0.071 0.000 1.152 113 D HN 0.433 nan 8.370 nan 0.000 0.451 114 E N 0.590 120.803 120.200 0.022 0.000 2.392 114 E HA 0.210 4.559 4.350 -0.001 0.000 0.264 114 E C -1.756 174.843 176.600 -0.002 0.000 1.024 114 E CA -0.854 55.459 56.400 -0.145 0.000 0.903 114 E CB 0.169 29.683 29.700 -0.310 0.000 0.963 114 E HN 0.195 nan 8.360 nan 0.000 0.432 115 P HA 0.000 nan 4.420 nan 0.000 0.216 115 P CA 0.000 63.128 63.100 0.047 0.000 0.800 115 P CB 0.000 31.738 31.700 0.063 0.000 0.726