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 3fqr_1_B DATA FIRST_RESID 1 DATA SEQUENCE QRTPKIQVYS RHPAENGKSN FLNcYVSGFH PSDIEVDLLK NGERIEKVEH DATA SEQUENCE SDLSFSKDWS FYLLYYTEFT PTEKDEYAcR VNHVTLSQPK IVKWDRDM 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.097 176.000 0.162 0.000 1.003 1 Q CA 0.000 55.894 55.803 0.152 0.000 1.022 1 Q CB 0.000 28.795 28.738 0.095 0.000 1.108 2 R N 1.574 122.214 120.500 0.233 0.000 2.476 2 R HA 0.592 4.915 4.340 -0.028 0.000 0.305 2 R C -0.275 176.133 176.300 0.182 0.000 0.965 2 R CA 0.053 56.266 56.100 0.187 0.000 0.867 2 R CB 1.957 32.365 30.300 0.180 0.000 1.176 2 R HN 0.396 nan 8.270 nan 0.000 0.447 3 T N 0.513 115.137 114.554 0.117 0.000 2.907 3 T HA 0.365 4.698 4.350 -0.028 0.000 0.298 3 T C -2.205 172.508 174.700 0.022 0.000 1.017 3 T CA -1.961 60.172 62.100 0.055 0.000 1.118 3 T CB 1.008 69.911 68.868 0.060 0.000 0.948 3 T HN 0.180 nan 8.240 nan 0.000 0.531 4 P HA 0.281 nan 4.420 nan 0.000 0.271 4 P C -0.446 176.859 177.300 0.009 0.000 1.216 4 P CA -0.492 62.586 63.100 -0.037 0.000 0.771 4 P CB 0.399 31.919 31.700 -0.301 0.000 0.864 5 K N 2.822 123.259 120.400 0.061 0.000 2.144 5 K HA 0.552 4.855 4.320 -0.028 0.000 0.270 5 K C -0.092 176.533 176.600 0.042 0.000 1.005 5 K CA -0.445 55.872 56.287 0.051 0.000 0.932 5 K CB 0.760 33.298 32.500 0.065 0.000 1.021 5 K HN 0.406 nan 8.250 nan 0.000 0.462 6 I N 2.106 122.712 120.570 0.060 0.000 2.533 6 I HA 0.191 4.344 4.170 -0.028 0.000 0.290 6 I C -0.709 175.500 176.117 0.154 0.000 1.056 6 I CA -0.694 60.658 61.300 0.087 0.000 1.057 6 I CB 2.033 40.064 38.000 0.052 0.000 1.240 6 I HN 0.406 nan 8.210 nan 0.000 0.423 7 Q N 5.189 125.144 119.800 0.258 0.000 2.321 7 Q HA 0.624 4.947 4.340 -0.028 0.000 0.270 7 Q C -1.372 174.910 176.000 0.470 0.000 1.032 7 Q CA -0.840 55.163 55.803 0.334 0.000 0.784 7 Q CB 3.493 32.421 28.738 0.315 0.000 1.264 7 Q HN 0.390 nan 8.270 nan 0.000 0.448 8 V N 3.726 123.889 119.914 0.416 0.000 2.459 8 V HA 0.628 4.731 4.120 -0.028 0.000 0.295 8 V C -0.965 175.472 176.094 0.572 0.000 1.029 8 V CA -0.653 61.864 62.300 0.363 0.000 0.874 8 V CB 0.380 32.362 31.823 0.265 0.000 0.985 8 V HN 0.753 nan 8.190 nan 0.000 0.438 9 Y N 1.429 121.869 120.300 0.234 0.000 2.741 9 Y HA 0.736 5.270 4.550 -0.025 0.000 0.339 9 Y C -0.355 175.596 175.900 0.084 0.000 1.226 9 Y CA -1.327 56.968 58.100 0.325 0.000 1.072 9 Y CB 0.867 39.461 38.460 0.224 0.000 1.331 9 Y HN 0.568 nan 8.280 nan 0.000 0.453 10 S N 0.945 116.845 115.700 0.333 0.000 2.617 10 S HA 0.434 4.887 4.470 -0.028 0.000 0.283 10 S C 0.790 175.498 174.600 0.181 0.000 1.189 10 S CA -0.499 57.781 58.200 0.134 0.000 1.036 10 S CB 2.110 65.523 63.200 0.354 0.000 1.014 10 S HN 1.031 nan 8.310 nan 0.000 0.522 11 R N 0.739 121.270 120.500 0.050 0.000 2.075 11 R HA -0.048 4.275 4.340 -0.028 0.000 0.232 11 R C 0.060 176.199 176.300 -0.269 0.000 1.126 11 R CA 1.132 57.144 56.100 -0.148 0.000 0.963 11 R CB -0.143 29.956 30.300 -0.336 0.000 0.858 11 R HN 0.786 nan 8.270 nan 0.000 0.435 12 H N -0.325 118.866 119.070 0.201 0.000 2.621 12 H HA 0.338 4.876 4.556 -0.031 0.000 0.360 12 H C -2.366 173.072 175.328 0.184 0.000 1.163 12 H CA -2.866 53.279 56.048 0.161 0.000 1.194 12 H CB 1.297 31.139 29.762 0.133 0.000 1.649 12 H HN 0.005 nan 8.280 nan 0.000 0.532 13 P HA 0.006 nan 4.420 nan 0.000 0.262 13 P C -0.497 176.937 177.300 0.224 0.000 1.182 13 P CA 0.154 63.387 63.100 0.222 0.000 0.761 13 P CB 0.286 32.078 31.700 0.153 0.000 0.795 14 A N 3.775 126.755 122.820 0.267 0.000 2.388 14 A HA 0.261 4.565 4.320 -0.028 0.000 0.257 14 A C 0.141 177.815 177.584 0.149 0.000 1.095 14 A CA -0.034 52.157 52.037 0.257 0.000 0.791 14 A CB 0.108 19.400 19.000 0.487 0.000 1.029 14 A HN 0.536 nan 8.150 nan 0.000 0.489 15 E N 1.739 121.991 120.200 0.087 0.000 2.246 15 E HA 0.176 4.509 4.350 -0.028 0.000 0.266 15 E C -1.037 175.577 176.600 0.024 0.000 0.880 15 E CA -1.014 55.417 56.400 0.050 0.000 0.762 15 E CB 1.343 31.058 29.700 0.025 0.000 1.180 15 E HN 0.711 nan 8.360 nan 0.000 0.416 16 N N 0.886 119.609 118.700 0.038 0.000 2.412 16 N HA 0.044 4.767 4.740 -0.028 0.000 0.254 16 N C 0.969 176.474 175.510 -0.008 0.000 1.232 16 N CA 1.409 54.475 53.050 0.026 0.000 0.880 16 N CB 1.043 39.557 38.487 0.045 0.000 1.076 16 N HN 0.913 nan 8.380 nan 0.000 0.458 17 G N 1.245 110.024 108.800 -0.035 0.000 2.176 17 G HA2 -0.264 3.679 3.960 -0.028 0.000 0.253 17 G HA3 -0.264 3.679 3.960 -0.028 0.000 0.253 17 G C -0.215 174.644 174.900 -0.070 0.000 0.979 17 G CA 0.003 45.076 45.100 -0.044 0.000 0.641 17 G HN 0.545 nan 8.290 nan 0.000 0.530 18 K N 1.082 121.426 120.400 -0.094 0.000 2.339 18 K HA 0.540 4.843 4.320 -0.028 0.000 0.264 18 K C 0.220 176.714 176.600 -0.176 0.000 0.986 18 K CA -0.333 55.891 56.287 -0.105 0.000 0.866 18 K CB 1.965 34.424 32.500 -0.068 0.000 1.103 18 K HN 0.153 nan 8.250 nan 0.000 0.441 19 S N 2.659 118.253 115.700 -0.176 0.000 2.558 19 S HA -0.016 4.437 4.470 -0.028 0.000 0.287 19 S C 0.033 174.490 174.600 -0.238 0.000 1.321 19 S CA 0.285 58.339 58.200 -0.244 0.000 1.048 19 S CB 0.112 63.194 63.200 -0.197 0.000 0.844 19 S HN 0.725 nan 8.310 nan 0.000 0.512 20 N N 1.159 119.657 118.700 -0.338 0.000 3.449 20 N HA 0.468 5.191 4.740 -0.028 0.000 0.312 20 N C -2.080 173.305 175.510 -0.207 0.000 1.582 20 N CA -0.541 52.444 53.050 -0.109 0.000 0.850 20 N CB 0.682 39.091 38.487 -0.130 0.000 1.822 20 N HN 0.530 nan 8.380 nan 0.000 0.577 21 F N 0.978 121.078 119.950 0.251 0.000 2.529 21 F HA 0.489 5.004 4.527 -0.019 0.000 0.320 21 F C -0.136 175.614 175.800 -0.084 0.000 1.118 21 F CA -0.815 57.267 58.000 0.137 0.000 0.915 21 F CB 1.747 40.759 39.000 0.021 0.000 1.161 21 F HN 0.196 nan 8.300 nan 0.000 0.445 22 L N 4.843 125.875 121.223 -0.318 0.000 2.264 22 L HA 0.527 4.850 4.340 -0.028 0.000 0.289 22 L C -0.918 175.691 176.870 -0.435 0.000 1.044 22 L CA -0.209 54.082 54.840 -0.916 0.000 0.807 22 L CB 0.289 41.434 42.059 -1.523 0.000 1.192 22 L HN 0.454 nan 8.230 nan 0.000 0.425 23 N N 3.766 122.156 118.700 -0.517 0.000 2.362 23 N HA 0.401 5.124 4.740 -0.028 0.000 0.298 23 N C -1.393 173.904 175.510 -0.354 0.000 1.048 23 N CA -0.313 52.467 53.050 -0.451 0.000 0.858 23 N CB 1.854 39.775 38.487 -0.945 0.000 1.218 23 N HN 0.617 nan 8.380 nan 0.000 0.488 24 c N 3.734 122.310 118.600 -0.040 0.000 2.316 24 c HA 0.427 4.980 4.570 -0.028 0.000 0.324 24 c C -1.002 173.278 174.090 0.316 0.000 1.226 24 c CA -0.755 55.639 56.329 0.109 0.000 1.450 24 c CB -1.242 41.305 42.510 0.061 0.000 2.123 24 c HN 0.670 nan 8.230 nan 0.000 0.454 25 Y N 6.773 127.234 120.300 0.269 0.000 2.353 25 Y HA 0.579 5.111 4.550 -0.030 0.000 0.340 25 Y C -0.091 175.979 175.900 0.283 0.000 0.972 25 Y CA -0.601 57.697 58.100 0.331 0.000 1.157 25 Y CB 1.183 39.894 38.460 0.417 0.000 1.157 25 Y HN 0.660 nan 8.280 nan 0.000 0.495 26 V N 3.632 123.527 119.914 -0.032 0.000 2.459 26 V HA 0.943 5.047 4.120 -0.028 0.000 0.295 26 V C -0.492 175.612 176.094 0.016 0.000 1.029 26 V CA -0.262 62.020 62.300 -0.030 0.000 0.874 26 V CB 0.888 32.678 31.823 -0.056 0.000 0.985 26 V HN 0.842 nan 8.190 nan 0.000 0.438 27 S N 1.714 117.470 115.700 0.093 0.000 2.625 27 S HA 0.830 5.284 4.470 -0.028 0.000 0.271 27 S C 0.600 175.331 174.600 0.218 0.000 1.161 27 S CA 0.016 58.285 58.200 0.115 0.000 0.820 27 S CB 1.179 64.277 63.200 -0.171 0.000 1.137 27 S HN 2.645 nan 8.310 nan 0.000 0.470 28 G N 0.363 109.230 108.800 0.111 0.000 2.168 28 G HA2 -0.192 3.751 3.960 -0.028 0.000 0.257 28 G HA3 -0.192 3.751 3.960 -0.028 0.000 0.257 28 G C -0.229 174.756 174.900 0.142 0.000 0.997 28 G CA 0.704 45.861 45.100 0.094 0.000 0.708 28 G HN 1.686 nan 8.290 nan 0.000 0.520 29 F N -0.815 119.184 119.950 0.082 0.000 2.483 29 F HA 0.908 5.420 4.527 -0.026 0.000 0.329 29 F C 0.037 176.010 175.800 0.288 0.000 1.064 29 F CA -1.980 56.044 58.000 0.040 0.000 0.986 29 F CB 1.474 40.318 39.000 -0.260 0.000 1.218 29 F HN 0.174 nan 8.300 nan 0.000 0.484 30 H N 1.103 120.407 119.070 0.390 0.000 3.086 30 H HA 0.359 4.898 4.556 -0.028 0.000 0.353 30 H C -3.024 172.601 175.328 0.494 0.000 1.134 30 H CA -1.599 54.716 56.048 0.445 0.000 1.248 30 H CB 3.007 32.899 29.762 0.216 0.000 1.878 30 H HN 0.430 nan 8.280 nan 0.000 0.527 31 P HA 0.074 nan 4.420 nan 0.000 0.286 31 P C 0.712 178.114 177.300 0.170 0.000 1.293 31 P CA -0.092 63.073 63.100 0.108 0.000 0.770 31 P CB 0.732 32.479 31.700 0.078 0.000 1.206 32 S N -2.724 112.799 115.700 -0.295 0.000 2.470 32 S HA -0.005 4.449 4.470 -0.028 0.000 0.225 32 S C 0.467 175.045 174.600 -0.038 0.000 1.006 32 S CA 0.330 58.207 58.200 -0.537 0.000 0.934 32 S CB -0.894 61.462 63.200 -1.406 0.000 0.778 32 S HN 0.282 nan 8.310 nan 0.000 0.517 33 D N 1.673 122.046 120.400 -0.046 0.000 2.417 33 D HA 0.469 5.092 4.640 -0.028 0.000 0.250 33 D C -0.442 175.870 176.300 0.020 0.000 1.166 33 D CA 0.490 54.467 54.000 -0.037 0.000 0.881 33 D CB 0.806 41.561 40.800 -0.075 0.000 1.164 33 D HN 0.428 nan 8.370 nan 0.000 0.467 34 I N 0.744 121.301 120.570 -0.021 0.000 2.842 34 I HA 0.156 4.309 4.170 -0.028 0.000 0.297 34 I C -1.325 174.721 176.117 -0.118 0.000 1.380 34 I CA -0.670 60.589 61.300 -0.069 0.000 1.018 34 I CB 1.891 39.732 38.000 -0.266 0.000 1.311 34 I HN 0.126 nan 8.210 nan 0.000 0.439 35 E N 5.751 125.862 120.200 -0.150 0.000 2.129 35 E HA 0.547 4.880 4.350 -0.028 0.000 0.268 35 E C -1.487 174.945 176.600 -0.280 0.000 0.900 35 E CA -0.680 55.619 56.400 -0.169 0.000 0.755 35 E CB 2.525 32.157 29.700 -0.113 0.000 1.117 35 E HN 0.253 nan 8.360 nan 0.000 0.410 36 V N 3.666 123.315 119.914 -0.440 0.000 2.483 36 V HA 0.311 4.414 4.120 -0.028 0.000 0.297 36 V C -0.601 175.213 176.094 -0.466 0.000 1.027 36 V CA -0.880 61.039 62.300 -0.636 0.000 0.855 36 V CB 1.849 32.840 31.823 -1.386 0.000 0.995 36 V HN 0.657 nan 8.190 nan 0.000 0.424 37 D N 4.034 124.274 120.400 -0.267 0.000 2.457 37 D HA 0.603 5.226 4.640 -0.028 0.000 0.240 37 D C -0.700 175.537 176.300 -0.105 0.000 1.041 37 D CA -0.344 53.570 54.000 -0.143 0.000 0.861 37 D CB 2.994 43.742 40.800 -0.086 0.000 1.394 37 D HN 0.301 nan 8.370 nan 0.000 0.473 38 L N 1.648 122.838 121.223 -0.054 0.000 2.309 38 L HA 0.502 4.825 4.340 -0.028 0.000 0.282 38 L C -0.246 176.627 176.870 0.006 0.000 1.036 38 L CA -0.711 54.112 54.840 -0.029 0.000 0.806 38 L CB 1.117 43.154 42.059 -0.037 0.000 1.220 38 L HN 0.116 nan 8.230 nan 0.000 0.429 39 L N 3.324 124.566 121.223 0.033 0.000 2.346 39 L HA 0.562 4.885 4.340 -0.028 0.000 0.274 39 L C -0.404 176.498 176.870 0.054 0.000 1.007 39 L CA -0.690 54.168 54.840 0.031 0.000 0.818 39 L CB 2.157 44.222 42.059 0.010 0.000 1.284 39 L HN 0.524 nan 8.230 nan 0.000 0.424 40 K N 3.122 123.518 120.400 -0.007 0.000 2.450 40 K HA 0.285 4.588 4.320 -0.028 0.000 0.257 40 K C -0.420 176.088 176.600 -0.154 0.000 0.953 40 K CA -0.486 55.701 56.287 -0.167 0.000 0.844 40 K CB 0.744 33.205 32.500 -0.065 0.000 1.103 40 K HN 0.650 nan 8.250 nan 0.000 0.429 41 N N 3.243 121.822 118.700 -0.200 0.000 2.727 41 N HA -0.226 4.497 4.740 -0.028 0.000 0.249 41 N C 0.554 176.028 175.510 -0.059 0.000 1.048 41 N CA 1.535 54.518 53.050 -0.112 0.000 0.714 41 N CB -1.251 37.176 38.487 -0.100 0.000 0.959 41 N HN 1.117 nan 8.380 nan 0.000 0.544 42 G N -1.226 107.546 108.800 -0.045 0.000 2.199 42 G HA2 -0.323 3.620 3.960 -0.028 0.000 0.254 42 G HA3 -0.323 3.620 3.960 -0.028 0.000 0.254 42 G C -0.166 174.722 174.900 -0.020 0.000 0.982 42 G CA 0.668 45.753 45.100 -0.024 0.000 0.632 42 G HN 0.568 nan 8.290 nan 0.000 0.529 43 E N 0.205 120.392 120.200 -0.022 0.000 2.204 43 E HA 0.486 4.819 4.350 -0.028 0.000 0.276 43 E C 0.437 177.033 176.600 -0.006 0.000 0.974 43 E CA -0.956 55.436 56.400 -0.014 0.000 0.815 43 E CB 1.387 31.080 29.700 -0.012 0.000 1.119 43 E HN 0.328 nan 8.360 nan 0.000 0.393 44 R N 2.947 123.444 120.500 -0.005 0.000 2.522 44 R HA 0.094 4.417 4.340 -0.028 0.000 0.284 44 R C -0.431 175.874 176.300 0.008 0.000 1.032 44 R CA -0.074 56.024 56.100 -0.003 0.000 1.049 44 R CB 0.258 30.553 30.300 -0.009 0.000 0.956 44 R HN 0.495 nan 8.270 nan 0.000 0.422 45 I N 4.650 125.230 120.570 0.016 0.000 2.441 45 I HA -0.023 4.131 4.170 -0.028 0.000 0.287 45 I C 1.448 177.574 176.117 0.015 0.000 1.049 45 I CA -0.289 61.026 61.300 0.027 0.000 1.381 45 I CB 1.489 39.514 38.000 0.041 0.000 1.409 45 I HN 0.730 nan 8.210 nan 0.000 0.523 46 E N 5.457 125.666 120.200 0.015 0.000 2.001 46 E HA -0.138 4.196 4.350 -0.028 0.000 0.193 46 E C 0.649 177.252 176.600 0.005 0.000 0.994 46 E CA 1.239 57.644 56.400 0.009 0.000 0.815 46 E CB 0.008 29.713 29.700 0.009 0.000 0.770 46 E HN 0.556 nan 8.360 nan 0.000 0.453 47 K N 1.476 121.877 120.400 0.002 0.000 2.155 47 K HA 0.298 4.601 4.320 -0.028 0.000 0.240 47 K C -0.515 176.066 176.600 -0.032 0.000 1.193 47 K CA -0.099 56.181 56.287 -0.012 0.000 1.104 47 K CB 0.360 32.856 32.500 -0.006 0.000 1.558 47 K HN -0.212 nan 8.250 nan 0.000 0.313 48 V N 2.429 122.323 119.914 -0.034 0.000 2.435 48 V HA 0.223 4.326 4.120 -0.028 0.000 0.290 48 V C -0.069 175.940 176.094 -0.141 0.000 1.030 48 V CA -0.761 61.498 62.300 -0.069 0.000 0.881 48 V CB 1.467 33.303 31.823 0.021 0.000 0.983 48 V HN 0.654 nan 8.190 nan 0.000 0.445 49 E N 2.450 122.404 120.200 -0.410 0.000 2.243 49 E HA 0.710 5.043 4.350 -0.028 0.000 0.260 49 E C -1.270 174.931 176.600 -0.665 0.000 0.985 49 E CA -0.756 55.297 56.400 -0.577 0.000 0.858 49 E CB 2.067 31.323 29.700 -0.739 0.000 1.210 49 E HN 0.969 nan 8.360 nan 0.000 0.411 50 H N -2.422 116.358 119.070 -0.482 0.000 2.980 50 H HA 0.456 4.995 4.556 -0.030 0.000 0.367 50 H C -0.772 174.495 175.328 -0.103 0.000 1.206 50 H CA -1.096 54.680 56.048 -0.454 0.000 1.126 50 H CB 0.785 29.904 29.762 -1.073 0.000 1.838 50 H HN 0.419 nan 8.280 nan 0.000 0.552 51 S N 0.515 116.319 115.700 0.174 0.000 2.596 51 S HA 0.105 4.558 4.470 -0.028 0.000 0.260 51 S C -0.298 174.402 174.600 0.168 0.000 1.336 51 S CA -0.681 57.619 58.200 0.167 0.000 0.993 51 S CB 0.352 63.673 63.200 0.202 0.000 0.923 51 S HN 0.671 nan 8.310 nan 0.000 0.567 52 D N 0.965 121.423 120.400 0.097 0.000 2.351 52 D HA 0.200 4.823 4.640 -0.028 0.000 0.251 52 D C 0.105 176.437 176.300 0.054 0.000 1.137 52 D CA -0.349 53.699 54.000 0.079 0.000 0.879 52 D CB 0.608 41.432 40.800 0.039 0.000 1.181 52 D HN 0.493 nan 8.370 nan 0.000 0.448 53 L N 2.279 123.534 121.223 0.053 0.000 2.601 53 L HA 0.012 4.335 4.340 -0.028 0.000 0.277 53 L C 0.261 177.122 176.870 -0.016 0.000 1.219 53 L CA 1.109 55.958 54.840 0.016 0.000 0.915 53 L CB 0.134 42.198 42.059 0.008 0.000 1.160 53 L HN 0.290 nan 8.230 nan 0.000 0.494 54 S N 3.625 119.210 115.700 -0.191 0.000 2.794 54 S HA 0.899 5.352 4.470 -0.028 0.000 0.299 54 S C -1.170 173.207 174.600 -0.372 0.000 1.179 54 S CA -0.371 57.618 58.200 -0.352 0.000 0.838 54 S CB 0.934 63.823 63.200 -0.518 0.000 1.206 54 S HN 0.562 nan 8.310 nan 0.000 0.523 55 F N -0.818 118.955 119.950 -0.295 0.000 2.686 55 F HA 0.822 5.332 4.527 -0.029 0.000 0.311 55 F C -0.310 175.532 175.800 0.071 0.000 1.128 55 F CA -0.922 56.981 58.000 -0.161 0.000 0.946 55 F CB 0.826 39.644 39.000 -0.303 0.000 1.336 55 F HN 0.395 nan 8.300 nan 0.000 0.457 56 S N 0.369 116.247 115.700 0.298 0.000 2.694 56 S HA 0.298 4.751 4.470 -0.028 0.000 0.278 56 S C 1.013 175.589 174.600 -0.039 0.000 1.152 56 S CA -0.655 57.623 58.200 0.130 0.000 1.010 56 S CB 1.373 64.629 63.200 0.093 0.000 1.104 56 S HN 0.831 nan 8.310 nan 0.000 0.547 57 K N 0.938 121.250 120.400 -0.148 0.000 2.097 57 K HA -0.172 4.131 4.320 -0.028 0.000 0.206 57 K C 0.843 177.138 176.600 -0.509 0.000 1.049 57 K CA 1.853 57.947 56.287 -0.321 0.000 0.933 57 K CB -0.319 32.057 32.500 -0.208 0.000 0.717 57 K HN 0.673 nan 8.250 nan 0.000 0.442 58 D N -1.649 118.583 120.400 -0.280 0.000 2.336 58 D HA -0.129 4.494 4.640 -0.028 0.000 0.229 58 D C -0.214 176.038 176.300 -0.080 0.000 1.061 58 D CA 0.141 54.026 54.000 -0.193 0.000 0.875 58 D CB -0.567 40.201 40.800 -0.052 0.000 0.904 58 D HN 0.506 nan 8.370 nan 0.000 0.525 59 W N -0.026 121.229 121.300 -0.074 0.000 1.828 59 W HA -0.291 4.352 4.660 -0.029 0.000 0.253 59 W C 0.402 176.681 176.519 -0.400 0.000 1.019 59 W CA 0.466 57.644 57.345 -0.278 0.000 0.447 59 W CB -2.497 26.747 29.460 -0.361 0.000 2.033 59 W HN 0.203 nan 8.180 nan 0.000 1.268 60 S N 0.725 116.392 115.700 -0.055 0.000 2.576 60 S HA 0.563 5.017 4.470 -0.028 0.000 0.276 60 S C -0.155 174.277 174.600 -0.279 0.000 1.339 60 S CA -0.573 57.546 58.200 -0.134 0.000 1.039 60 S CB 0.794 63.988 63.200 -0.010 0.000 0.902 60 S HN 0.067 nan 8.310 nan 0.000 0.516 61 F N 1.639 121.385 119.950 -0.340 0.000 2.370 61 F HA 0.547 5.057 4.527 -0.028 0.000 0.324 61 F C 0.263 175.750 175.800 -0.521 0.000 1.116 61 F CA -0.653 57.020 58.000 -0.545 0.000 1.123 61 F CB 0.742 39.173 39.000 -0.948 0.000 1.238 61 F HN 0.750 nan 8.300 nan 0.000 0.536 62 Y N -0.383 119.913 120.300 -0.006 0.000 2.534 62 Y HA 0.841 5.374 4.550 -0.029 0.000 0.345 62 Y C -1.973 174.068 175.900 0.235 0.000 1.031 62 Y CA -1.706 56.441 58.100 0.078 0.000 1.022 62 Y CB 1.224 39.706 38.460 0.037 0.000 1.292 62 Y HN 0.453 nan 8.280 nan 0.000 0.459 63 L N 3.834 125.320 121.223 0.439 0.000 2.445 63 L HA 0.523 4.846 4.340 -0.028 0.000 0.262 63 L C -1.623 175.531 176.870 0.474 0.000 0.974 63 L CA -1.094 53.976 54.840 0.384 0.000 0.822 63 L CB 2.595 44.858 42.059 0.340 0.000 1.339 63 L HN 0.754 nan 8.230 nan 0.000 0.409 64 L N 2.185 123.672 121.223 0.440 0.000 2.287 64 L HA 0.542 4.865 4.340 -0.028 0.000 0.287 64 L C -1.361 175.707 176.870 0.331 0.000 1.022 64 L CA 0.082 55.211 54.840 0.482 0.000 0.814 64 L CB 0.918 43.225 42.059 0.415 0.000 1.217 64 L HN 0.266 nan 8.230 nan 0.000 0.420 65 Y N 5.446 125.916 120.300 0.283 0.000 2.342 65 Y HA 0.623 5.156 4.550 -0.029 0.000 0.334 65 Y C -0.607 175.396 175.900 0.171 0.000 1.067 65 Y CA -0.105 58.096 58.100 0.169 0.000 1.128 65 Y CB 1.416 39.912 38.460 0.060 0.000 1.200 65 Y HN 0.600 nan 8.280 nan 0.000 0.464 66 Y N -0.881 119.490 120.300 0.119 0.000 2.592 66 Y HA 0.768 5.300 4.550 -0.030 0.000 0.334 66 Y C -0.971 174.961 175.900 0.053 0.000 1.136 66 Y CA -1.227 56.894 58.100 0.034 0.000 1.042 66 Y CB 1.785 40.254 38.460 0.015 0.000 1.325 66 Y HN 0.549 nan 8.280 nan 0.000 0.457 67 T N 0.725 115.370 114.554 0.153 0.000 2.840 67 T HA 0.318 4.651 4.350 -0.028 0.000 0.317 67 T C -1.642 173.120 174.700 0.104 0.000 1.401 67 T CA -0.790 61.368 62.100 0.098 0.000 1.028 67 T CB 1.540 70.402 68.868 -0.010 0.000 1.317 67 T HN 0.795 nan 8.240 nan 0.000 0.495 68 E N 1.861 122.076 120.200 0.024 0.000 2.373 68 E HA 0.508 4.841 4.350 -0.028 0.000 0.267 68 E C -0.730 175.853 176.600 -0.028 0.000 1.032 68 E CA -0.211 56.066 56.400 -0.206 0.000 0.889 68 E CB 0.633 30.147 29.700 -0.309 0.000 0.984 68 E HN 0.442 nan 8.360 nan 0.000 0.425 69 F N -1.551 118.171 119.950 -0.381 0.000 2.686 69 F HA 0.461 4.958 4.527 -0.050 0.000 0.311 69 F C -1.286 174.321 175.800 -0.322 0.000 1.128 69 F CA -1.243 56.544 58.000 -0.354 0.000 0.946 69 F CB 1.229 39.874 39.000 -0.591 0.000 1.336 69 F HN 0.076 nan 8.300 nan 0.000 0.457 70 T N 3.546 117.782 114.554 -0.530 0.000 2.833 70 T HA 0.488 4.821 4.350 -0.028 0.000 0.297 70 T C -2.873 171.508 174.700 -0.531 0.000 1.015 70 T CA -1.216 60.545 62.100 -0.565 0.000 0.963 70 T CB 1.246 69.978 68.868 -0.225 0.000 0.955 70 T HN 0.355 nan 8.240 nan 0.000 0.449 71 P HA 0.190 nan 4.420 nan 0.000 0.264 71 P C -0.029 177.300 177.300 0.049 0.000 1.183 71 P CA 0.046 63.040 63.100 -0.177 0.000 0.763 71 P CB 0.416 32.093 31.700 -0.037 0.000 0.807 72 T N -1.870 112.812 114.554 0.214 0.000 2.812 72 T HA 0.329 4.662 4.350 -0.028 0.000 0.294 72 T C 0.827 175.622 174.700 0.157 0.000 1.159 72 T CA -0.726 61.459 62.100 0.143 0.000 1.008 72 T CB 1.383 70.322 68.868 0.118 0.000 1.289 72 T HN 0.237 nan 8.240 nan 0.000 0.514 73 E N 0.290 120.549 120.200 0.098 0.000 2.150 73 E HA -0.028 4.305 4.350 -0.028 0.000 0.193 73 E C 2.360 179.006 176.600 0.077 0.000 0.985 73 E CA 1.448 57.895 56.400 0.079 0.000 0.814 73 E CB -0.170 29.560 29.700 0.049 0.000 0.752 73 E HN 0.767 nan 8.360 nan 0.000 0.466 74 K N 1.059 121.502 120.400 0.072 0.000 2.308 74 K HA 0.018 4.321 4.320 -0.028 0.000 0.197 74 K C 0.550 177.172 176.600 0.037 0.000 1.049 74 K CA 0.595 56.910 56.287 0.047 0.000 0.991 74 K CB 0.066 32.584 32.500 0.029 0.000 0.836 74 K HN -0.011 nan 8.250 nan 0.000 0.500 75 D N 1.282 121.717 120.400 0.059 0.000 2.304 75 D HA 0.139 4.762 4.640 -0.028 0.000 0.250 75 D C -0.787 175.479 176.300 -0.057 0.000 1.107 75 D CA -0.113 53.858 54.000 -0.049 0.000 0.885 75 D CB 1.475 42.229 40.800 -0.077 0.000 1.192 75 D HN 0.298 nan 8.370 nan 0.000 0.436 76 E N 2.063 122.151 120.200 -0.188 0.000 2.151 76 E HA 0.209 4.543 4.350 -0.028 0.000 0.275 76 E C -1.250 175.207 176.600 -0.239 0.000 0.936 76 E CA -0.571 55.788 56.400 -0.068 0.000 0.777 76 E CB 0.842 30.530 29.700 -0.020 0.000 1.108 76 E HN 0.324 nan 8.360 nan 0.000 0.401 77 Y N 0.669 121.127 120.300 0.262 0.000 2.509 77 Y HA 0.683 5.255 4.550 0.037 0.000 0.341 77 Y C 0.371 176.373 175.900 0.170 0.000 1.038 77 Y CA -0.530 57.679 58.100 0.182 0.000 1.089 77 Y CB 2.226 40.764 38.460 0.130 0.000 1.241 77 Y HN 0.577 nan 8.280 nan 0.000 0.468 78 A N 0.500 123.454 122.820 0.224 0.000 2.599 78 A HA 0.667 4.970 4.320 -0.028 0.000 0.290 78 A C -1.897 175.731 177.584 0.072 0.000 1.101 78 A CA -0.750 51.375 52.037 0.147 0.000 0.674 78 A CB 1.067 20.124 19.000 0.096 0.000 1.277 78 A HN 0.827 nan 8.150 nan 0.000 0.419 79 c N 0.591 119.221 118.600 0.050 0.000 2.408 79 c HA 0.859 5.413 4.570 -0.028 0.000 0.321 79 c C -0.088 173.988 174.090 -0.023 0.000 1.245 79 c CA -0.446 55.881 56.329 -0.005 0.000 1.523 79 c CB 0.589 43.099 42.510 0.001 0.000 2.178 79 c HN 0.894 nan 8.230 nan 0.000 0.488 80 R N 4.636 125.098 120.500 -0.063 0.000 2.393 80 R HA 0.769 5.092 4.340 -0.028 0.000 0.315 80 R C -1.805 174.425 176.300 -0.117 0.000 0.952 80 R CA -0.330 55.729 56.100 -0.068 0.000 0.842 80 R CB 1.447 31.715 30.300 -0.054 0.000 1.163 80 R HN 0.652 nan 8.270 nan 0.000 0.450 81 V N 4.321 124.172 119.914 -0.106 0.000 2.540 81 V HA 0.417 4.521 4.120 -0.028 0.000 0.302 81 V C -0.661 175.374 176.094 -0.098 0.000 1.035 81 V CA -0.942 61.272 62.300 -0.144 0.000 0.873 81 V CB 1.834 33.562 31.823 -0.157 0.000 0.992 81 V HN 0.732 nan 8.190 nan 0.000 0.428 82 N N 2.270 120.909 118.700 -0.101 0.000 2.240 82 N HA 0.571 5.294 4.740 -0.028 0.000 0.302 82 N C -1.344 174.162 175.510 -0.006 0.000 1.106 82 N CA -0.445 52.576 53.050 -0.048 0.000 0.778 82 N CB 1.882 40.337 38.487 -0.052 0.000 1.431 82 N HN 0.907 nan 8.380 nan 0.000 0.479 83 H N 1.375 120.386 119.070 -0.099 0.000 3.068 83 H HA 0.152 4.691 4.556 -0.029 0.000 0.342 83 H C 0.003 175.310 175.328 -0.035 0.000 1.284 83 H CA -0.469 55.526 56.048 -0.088 0.000 1.181 83 H CB 1.616 31.310 29.762 -0.112 0.000 1.898 83 H HN 0.277 nan 8.280 nan 0.000 0.540 84 V N 3.000 122.607 119.914 -0.512 0.000 2.469 84 V HA -0.228 3.875 4.120 -0.028 0.000 0.251 84 V C 2.135 178.198 176.094 -0.052 0.000 1.064 84 V CA 3.161 65.314 62.300 -0.246 0.000 1.066 84 V CB -0.631 31.031 31.823 -0.268 0.000 0.667 84 V HN 0.906 nan 8.190 nan 0.000 0.461 85 T N -1.986 112.636 114.554 0.113 0.000 3.113 85 T HA 0.123 4.457 4.350 -0.028 0.000 0.263 85 T C 0.570 175.346 174.700 0.126 0.000 1.143 85 T CA 0.323 62.537 62.100 0.190 0.000 1.090 85 T CB -0.447 68.616 68.868 0.324 0.000 0.922 85 T HN 0.383 nan 8.240 nan 0.000 0.521 86 L N 2.229 123.513 121.223 0.103 0.000 2.307 86 L HA 0.407 4.730 4.340 -0.028 0.000 0.284 86 L C 1.572 178.458 176.870 0.027 0.000 1.023 86 L CA -0.695 54.180 54.840 0.059 0.000 0.810 86 L CB 1.808 43.899 42.059 0.053 0.000 1.231 86 L HN 0.173 nan 8.230 nan 0.000 0.423 87 S N 1.667 117.379 115.700 0.021 0.000 2.453 87 S HA -0.062 4.391 4.470 -0.028 0.000 0.231 87 S C 0.428 175.030 174.600 0.003 0.000 1.005 87 S CA 0.249 58.455 58.200 0.010 0.000 0.949 87 S CB -0.099 63.107 63.200 0.010 0.000 0.774 87 S HN 0.757 nan 8.310 nan 0.000 0.510 88 Q N -0.572 119.230 119.800 0.003 0.000 2.482 88 Q HA 0.605 4.928 4.340 -0.028 0.000 0.286 88 Q C -3.520 172.476 176.000 -0.006 0.000 1.007 88 Q CA -2.541 53.260 55.803 -0.003 0.000 0.801 88 Q CB 0.531 29.268 28.738 -0.002 0.000 1.455 88 Q HN -0.061 nan 8.270 nan 0.000 0.398 89 P HA 0.017 nan 4.420 nan 0.000 0.265 89 P C -1.243 176.047 177.300 -0.017 0.000 1.193 89 P CA 0.038 63.125 63.100 -0.022 0.000 0.765 89 P CB 0.468 32.151 31.700 -0.028 0.000 0.823 90 K N 3.659 124.046 120.400 -0.021 0.000 2.213 90 K HA 0.448 4.751 4.320 -0.028 0.000 0.270 90 K C -0.794 175.797 176.600 -0.014 0.000 1.002 90 K CA -0.498 55.782 56.287 -0.013 0.000 0.868 90 K CB 0.408 32.901 32.500 -0.011 0.000 1.093 90 K HN 0.397 nan 8.250 nan 0.000 0.454 91 I N 4.798 125.368 120.570 -0.001 0.000 2.362 91 I HA 0.243 4.396 4.170 -0.028 0.000 0.289 91 I C -0.842 175.291 176.117 0.026 0.000 0.994 91 I CA -1.179 60.125 61.300 0.007 0.000 1.158 91 I CB 1.929 39.934 38.000 0.008 0.000 1.315 91 I HN 0.280 nan 8.210 nan 0.000 0.451 92 V N 6.729 126.667 119.914 0.040 0.000 2.409 92 V HA 0.310 4.413 4.120 -0.028 0.000 0.291 92 V C 0.124 176.279 176.094 0.100 0.000 1.020 92 V CA -0.966 61.374 62.300 0.067 0.000 0.848 92 V CB 1.575 33.445 31.823 0.078 0.000 0.990 92 V HN 0.635 nan 8.190 nan 0.000 0.430 93 K N 3.165 123.627 120.400 0.103 0.000 2.270 93 K HA 0.165 4.468 4.320 -0.028 0.000 0.276 93 K C -0.472 176.257 176.600 0.214 0.000 1.023 93 K CA -0.428 55.945 56.287 0.145 0.000 0.955 93 K CB 1.141 33.699 32.500 0.098 0.000 0.975 93 K HN 0.684 nan 8.250 nan 0.000 0.471 94 W N 4.017 125.376 121.300 0.099 0.000 2.253 94 W HA 0.015 4.647 4.660 -0.046 0.000 0.322 94 W C -0.406 176.191 176.519 0.130 0.000 1.342 94 W CA 0.149 57.564 57.345 0.116 0.000 1.218 94 W CB 0.420 29.956 29.460 0.128 0.000 1.205 94 W HN 0.435 nan 8.180 nan 0.000 0.551 95 D N 5.834 125.909 120.400 -0.541 0.000 2.549 95 D HA 0.139 4.762 4.640 -0.028 0.000 0.251 95 D C 1.288 177.048 176.300 -0.900 0.000 1.153 95 D CA -0.587 53.033 54.000 -0.634 0.000 0.861 95 D CB 1.273 41.929 40.800 -0.240 0.000 1.207 95 D HN 0.684 nan 8.370 nan 0.000 0.543 96 R N 2.331 122.150 120.500 -1.135 0.000 2.303 96 R HA -0.078 4.245 4.340 -0.028 0.000 0.225 96 R C -0.210 175.988 176.300 -0.170 0.000 1.114 96 R CA 0.936 56.652 56.100 -0.640 0.000 1.007 96 R CB 0.043 30.079 30.300 -0.440 0.000 0.861 96 R HN 0.172 nan 8.270 nan 0.000 0.471 97 D N 0.209 120.503 120.400 -0.177 0.000 2.340 97 D HA 0.163 4.786 4.640 -0.028 0.000 0.220 97 D C 0.562 176.847 176.300 -0.026 0.000 1.039 97 D CA 0.639 54.600 54.000 -0.066 0.000 0.866 97 D CB 0.284 41.043 40.800 -0.068 0.000 0.913 97 D HN 0.321 nan 8.370 nan 0.000 0.523 98 M N 0.000 119.590 119.600 -0.017 0.000 2.572 98 M HA 0.000 4.463 4.480 -0.028 0.000 0.227 98 M CA 0.000 55.318 55.300 0.031 0.000 0.988 98 M CB 0.000 32.610 32.600 0.016 0.000 1.302 98 M HN 0.000 nan 8.290 nan 0.000 0.411