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 1b4w_1_B DATA FIRST_RESID 1 DATA SEQUENCE HLLQFRKMIK KMTGXKEPVV SYAFYGcYcG SGGRGKPKDA TDRccFVHDc DATA SEQUENCE cYEKVTXXGX cXXXXXDPKW DDYTYSWKNG TIVcGGXDDP cKKEVcEcDK DATA SEQUENCE AAAIcFRDNL KTYKKRYMAY PDXILcSSKS EKc 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.359 175.328 0.051 0.000 0.993 1 H CA 0.000 56.011 56.048 -0.061 0.000 1.023 1 H CB 0.000 29.728 29.762 -0.057 0.000 1.292 2 L N 3.459 124.674 121.223 -0.012 0.000 2.191 2 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 2 L C 2.358 179.410 176.870 0.302 0.000 1.103 2 L CA 1.054 56.003 54.840 0.181 0.000 0.769 2 L CB -0.075 41.995 42.059 0.018 0.000 0.908 2 L HN 0.513 nan 8.230 nan 0.000 0.438 3 L N -0.959 120.569 121.223 0.509 0.000 2.376 3 L HA -0.140 4.200 4.340 -0.000 0.000 0.219 3 L C 2.372 179.368 176.870 0.209 0.000 1.133 3 L CA 0.785 55.820 54.840 0.325 0.000 0.816 3 L CB -0.253 41.973 42.059 0.278 0.000 0.933 3 L HN 0.394 nan 8.230 nan 0.000 0.449 4 Q N -1.114 118.796 119.800 0.183 0.000 2.165 4 Q HA -0.101 4.239 4.340 -0.000 0.000 0.197 4 Q C 2.086 178.187 176.000 0.167 0.000 0.952 4 Q CA 0.734 56.582 55.803 0.076 0.000 0.848 4 Q CB -0.016 28.575 28.738 -0.245 0.000 0.931 4 Q HN 0.310 nan 8.270 nan 0.000 0.470 5 F N 2.466 122.451 119.950 0.059 0.000 2.126 5 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 5 F C 2.240 178.074 175.800 0.058 0.000 1.096 5 F CA 1.568 59.606 58.000 0.063 0.000 1.255 5 F CB -0.428 38.630 39.000 0.098 0.000 0.997 5 F HN -0.068 nan 8.300 nan 0.000 0.479 6 R N 0.859 121.416 120.500 0.094 0.000 2.091 6 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 6 R C 2.174 178.525 176.300 0.084 0.000 1.136 6 R CA 1.824 57.909 56.100 -0.026 0.000 0.959 6 R CB -0.240 30.080 30.300 0.033 0.000 0.856 6 R HN 0.277 nan 8.270 nan 0.000 0.437 7 K N -0.078 120.429 120.400 0.178 0.000 2.148 7 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 7 K C 2.170 178.995 176.600 0.375 0.000 1.050 7 K CA 1.511 57.955 56.287 0.261 0.000 0.942 7 K CB -0.080 32.618 32.500 0.331 0.000 0.724 7 K HN 0.313 nan 8.250 nan 0.000 0.446 8 M N 0.526 120.329 119.600 0.337 0.000 2.099 8 M HA -0.117 4.363 4.480 -0.000 0.000 0.262 8 M C 2.231 178.730 176.300 0.331 0.000 1.067 8 M CA 1.548 57.073 55.300 0.375 0.000 1.124 8 M CB -0.346 32.359 32.600 0.176 0.000 1.353 8 M HN 0.056 nan 8.290 nan 0.000 0.410 9 I N -0.099 120.583 120.570 0.187 0.000 2.226 9 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 9 I C 2.657 178.841 176.117 0.112 0.000 1.100 9 I CA 1.252 62.606 61.300 0.091 0.000 1.374 9 I CB -0.459 37.465 38.000 -0.128 0.000 1.057 9 I HN 0.275 nan 8.210 nan 0.000 0.413 10 K N 1.137 121.608 120.400 0.119 0.000 2.002 10 K HA -0.245 4.075 4.320 -0.000 0.000 0.209 10 K C 2.216 178.874 176.600 0.098 0.000 1.048 10 K CA 1.725 58.075 56.287 0.105 0.000 0.930 10 K CB -0.071 32.488 32.500 0.098 0.000 0.714 10 K HN 0.113 nan 8.250 nan 0.000 0.438 11 K N -0.058 120.421 120.400 0.131 0.000 2.097 11 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 11 K C 2.073 178.712 176.600 0.065 0.000 1.050 11 K CA 1.310 57.606 56.287 0.014 0.000 0.938 11 K CB 0.109 32.491 32.500 -0.196 0.000 0.718 11 K HN 0.121 nan 8.250 nan 0.000 0.442 12 M N -0.693 119.026 119.600 0.199 0.000 2.506 12 M HA -0.011 4.469 4.480 -0.000 0.000 0.260 12 M C 1.172 177.546 176.300 0.124 0.000 1.104 12 M CA 1.114 56.522 55.300 0.180 0.000 1.112 12 M CB 0.307 33.041 32.600 0.224 0.000 1.401 12 M HN 0.059 nan 8.290 nan 0.000 0.473 13 T N -0.512 114.112 114.554 0.117 0.000 2.987 13 T HA 0.379 4.729 4.350 -0.000 0.000 0.248 13 T C 0.803 175.546 174.700 0.071 0.000 0.997 13 T CA 0.840 63.007 62.100 0.111 0.000 1.013 13 T CB 0.766 69.728 68.868 0.158 0.000 1.077 13 T HN 0.583 nan 8.240 nan 0.000 0.483 17 E N 2.821 123.053 120.200 0.052 0.000 2.166 17 E HA 0.108 4.458 4.350 -0.000 0.000 0.279 17 E C -2.041 174.618 176.600 0.098 0.000 1.095 17 E CA -2.081 54.359 56.400 0.067 0.000 0.888 17 E CB 0.933 30.666 29.700 0.055 0.000 1.041 17 E HN 0.184 nan 8.360 nan 0.000 0.414 18 P HA -0.165 nan 4.420 nan 0.000 0.215 18 P C 1.466 178.810 177.300 0.073 0.000 1.153 18 P CA 0.524 63.700 63.100 0.126 0.000 0.853 18 P CB 0.297 31.986 31.700 -0.019 0.000 0.788 19 V N -0.711 119.235 119.914 0.053 0.000 2.469 19 V HA -0.180 3.940 4.120 -0.000 0.000 0.251 19 V C 2.172 178.372 176.094 0.178 0.000 1.064 19 V CA 1.733 64.069 62.300 0.060 0.000 1.066 19 V CB -0.621 31.260 31.823 0.097 0.000 0.667 19 V HN -0.056 nan 8.190 nan 0.000 0.461 20 V N -0.745 119.269 119.914 0.167 0.000 2.492 20 V HA -0.053 4.067 4.120 -0.000 0.000 0.241 20 V C 2.275 178.480 176.094 0.185 0.000 1.041 20 V CA 1.789 64.212 62.300 0.205 0.000 1.057 20 V CB 0.059 31.952 31.823 0.116 0.000 0.711 20 V HN 0.617 nan 8.190 nan 0.000 0.468 21 S N -1.398 114.346 115.700 0.072 0.000 2.501 21 S HA 0.056 4.526 4.470 -0.000 0.000 0.220 21 S C 1.438 175.877 174.600 -0.268 0.000 0.997 21 S CA 0.695 58.861 58.200 -0.056 0.000 0.919 21 S CB -0.131 62.902 63.200 -0.277 0.000 0.778 21 S HN 0.647 nan 8.310 nan 0.000 0.523 22 Y N 0.109 120.420 120.300 0.018 0.000 2.441 22 Y HA 0.517 5.067 4.550 -0.000 0.000 0.266 22 Y C 2.243 178.039 175.900 -0.173 0.000 1.093 22 Y CA -0.287 57.724 58.100 -0.148 0.000 1.246 22 Y CB -0.395 37.790 38.460 -0.458 0.000 1.262 22 Y HN 0.214 nan 8.280 nan 0.000 0.518 23 A N 0.005 122.723 122.820 -0.169 0.000 2.076 23 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 23 A C 0.804 177.899 177.584 -0.815 0.000 1.160 23 A CA 1.689 53.367 52.037 -0.599 0.000 0.653 23 A CB -0.958 17.460 19.000 -0.970 0.000 0.801 23 A HN 0.440 nan 8.150 nan 0.000 0.455 24 F N -3.819 116.197 119.950 0.110 0.000 2.815 24 F HA 0.311 4.838 4.527 -0.000 0.000 0.323 24 F C 0.086 175.961 175.800 0.125 0.000 1.151 24 F CA -1.257 56.806 58.000 0.104 0.000 1.191 24 F CB -0.279 38.763 39.000 0.070 0.000 1.069 24 F HN 0.120 nan 8.300 nan 0.000 0.514 25 Y N 2.091 122.456 120.300 0.108 0.000 2.425 25 Y HA 0.461 5.011 4.550 -0.000 0.000 0.331 25 Y C 1.317 177.246 175.900 0.049 0.000 1.157 25 Y CA 0.913 59.035 58.100 0.036 0.000 1.372 25 Y CB 0.263 38.653 38.460 -0.116 0.000 1.253 25 Y HN 0.404 nan 8.280 nan 0.000 0.536 26 G N 2.963 111.723 108.800 -0.068 0.000 2.614 26 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.303 26 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.303 26 G C 0.755 175.662 174.900 0.011 0.000 1.270 26 G CA 0.316 45.361 45.100 -0.092 0.000 0.988 26 G HN 0.864 nan 8.290 nan 0.000 0.551 27 c N -1.463 117.138 118.600 0.002 0.000 3.230 27 c HA 0.526 5.096 4.570 -0.000 0.000 0.300 27 c C 1.761 175.726 174.090 -0.209 0.000 1.292 27 c CA 0.857 57.151 56.329 -0.058 0.000 1.707 27 c CB -0.767 41.673 42.510 -0.117 0.000 2.181 27 c HN 0.504 nan 8.230 nan 0.000 0.655 28 Y N -1.836 118.536 120.300 0.120 0.000 2.452 28 Y HA 0.111 4.661 4.550 0.000 0.000 0.262 28 Y C 2.325 178.306 175.900 0.135 0.000 1.089 28 Y CA 0.181 58.371 58.100 0.150 0.000 1.262 28 Y CB -0.353 38.234 38.460 0.212 0.000 1.236 28 Y HN 0.208 nan 8.280 nan 0.000 0.512 29 c N 0.292 119.052 118.600 0.266 0.000 2.435 29 c HA 0.066 4.636 4.570 -0.000 0.000 0.279 29 c C 2.150 176.295 174.090 0.092 0.000 1.321 29 c CA 0.749 57.188 56.329 0.183 0.000 1.752 29 c CB -1.504 41.117 42.510 0.185 0.000 1.959 29 c HN 0.583 nan 8.230 nan 0.000 0.500 30 G N 0.180 109.037 108.800 0.095 0.000 2.447 30 G HA2 0.295 4.255 3.960 -0.000 0.000 0.269 30 G HA3 0.295 4.255 3.960 -0.000 0.000 0.269 30 G C 0.028 174.959 174.900 0.051 0.000 1.455 30 G CA -0.126 45.001 45.100 0.046 0.000 1.061 30 G HN 0.395 nan 8.290 nan 0.000 0.545 31 S N -0.726 115.010 115.700 0.061 0.000 2.585 31 S HA 0.488 4.958 4.470 -0.000 0.000 0.273 31 S C 1.116 175.759 174.600 0.071 0.000 1.339 31 S CA 0.571 58.814 58.200 0.072 0.000 1.028 31 S CB 0.484 63.737 63.200 0.089 0.000 0.906 31 S HN 1.701 nan 8.310 nan 0.000 0.528 32 G N 1.779 110.627 108.800 0.080 0.000 2.582 32 G HA2 0.147 4.107 3.960 -0.000 0.000 0.288 32 G HA3 0.147 4.107 3.960 -0.000 0.000 0.288 32 G C 0.199 175.138 174.900 0.065 0.000 1.247 32 G CA -0.043 45.103 45.100 0.077 0.000 0.972 32 G HN 1.730 nan 8.290 nan 0.000 0.557 33 G N -1.311 107.470 108.800 -0.032 0.000 2.402 33 G HA2 0.713 4.673 3.960 -0.000 0.000 0.301 33 G HA3 0.713 4.673 3.960 -0.000 0.000 0.301 33 G C -0.931 173.705 174.900 -0.440 0.000 1.615 33 G CA 0.582 45.468 45.100 -0.358 0.000 0.889 33 G HN 1.803 nan 8.290 nan 0.000 0.647 34 R N 0.581 120.633 120.500 -0.746 0.000 2.710 34 R HA 0.767 5.107 4.340 -0.000 0.000 0.270 34 R C 0.681 176.842 176.300 -0.232 0.000 1.021 34 R CA 0.578 56.494 56.100 -0.308 0.000 0.889 34 R CB 1.413 31.641 30.300 -0.120 0.000 1.243 34 R HN 2.634 nan 8.270 nan 0.000 0.464 35 G N 2.219 111.024 108.800 0.010 0.000 2.547 35 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.271 35 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.271 35 G C -1.017 173.979 174.900 0.161 0.000 1.209 35 G CA 0.601 45.741 45.100 0.067 0.000 0.959 35 G HN 0.924 nan 8.290 nan 0.000 0.563 36 K N 1.360 121.819 120.400 0.098 0.000 2.182 36 K HA 0.683 5.003 4.320 -0.000 0.000 0.262 36 K C -2.644 173.997 176.600 0.068 0.000 0.957 36 K CA -1.683 54.624 56.287 0.034 0.000 0.842 36 K CB 1.753 34.233 32.500 -0.034 0.000 1.099 36 K HN 0.352 nan 8.250 nan 0.000 0.438 37 P HA -0.012 nan 4.420 nan 0.000 0.262 37 P C -0.264 176.980 177.300 -0.094 0.000 1.182 37 P CA -0.197 62.901 63.100 -0.005 0.000 0.761 37 P CB 0.637 32.239 31.700 -0.163 0.000 0.795 38 K N 2.154 122.448 120.400 -0.178 0.000 2.057 38 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 38 K C 0.775 177.138 176.600 -0.395 0.000 1.050 38 K CA 1.635 57.692 56.287 -0.384 0.000 0.935 38 K CB -0.410 31.586 32.500 -0.839 0.000 0.715 38 K HN 0.775 nan 8.250 nan 0.000 0.439 39 D N -4.210 116.002 120.400 -0.313 0.000 3.103 39 D HA 0.382 5.022 4.640 -0.000 0.000 0.337 39 D C 0.653 176.902 176.300 -0.086 0.000 1.356 39 D CA -0.063 53.818 54.000 -0.198 0.000 0.951 39 D CB 0.130 40.781 40.800 -0.250 0.000 1.438 39 D HN -0.147 nan 8.370 nan 0.000 0.562 40 A N -0.380 122.416 122.820 -0.040 0.000 1.865 40 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 40 A C 2.048 179.650 177.584 0.030 0.000 1.191 40 A CA 2.671 54.711 52.037 0.004 0.000 0.623 40 A CB -1.705 17.312 19.000 0.027 0.000 0.826 40 A HN 0.613 nan 8.150 nan 0.000 0.444 41 T N -0.199 114.357 114.554 0.004 0.000 2.720 41 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 41 T C 1.663 176.381 174.700 0.030 0.000 1.037 41 T CA 1.648 63.741 62.100 -0.012 0.000 1.144 41 T CB -0.438 68.211 68.868 -0.365 0.000 0.864 41 T HN 0.515 nan 8.240 nan 0.000 0.444 42 D N 0.592 121.006 120.400 0.024 0.000 2.219 42 D HA -0.044 4.596 4.640 -0.000 0.000 0.205 42 D C 2.254 178.638 176.300 0.140 0.000 0.970 42 D CA 0.684 54.760 54.000 0.126 0.000 0.851 42 D CB -0.145 40.699 40.800 0.073 0.000 0.943 42 D HN 0.245 nan 8.370 nan 0.000 0.488 43 R N -0.709 119.838 120.500 0.077 0.000 2.115 43 R HA -0.038 4.302 4.340 -0.000 0.000 0.230 43 R C 2.262 178.636 176.300 0.123 0.000 1.111 43 R CA 1.076 57.225 56.100 0.082 0.000 0.976 43 R CB -0.370 29.949 30.300 0.031 0.000 0.870 43 R HN 0.200 nan 8.270 nan 0.000 0.445 44 c N -0.667 118.014 118.600 0.136 0.000 2.413 44 c HA -0.150 4.420 4.570 -0.000 0.000 0.276 44 c C 2.748 176.909 174.090 0.117 0.000 1.248 44 c CA 0.624 57.014 56.329 0.102 0.000 1.742 44 c CB -0.935 41.701 42.510 0.210 0.000 2.017 44 c HN 0.674 nan 8.230 nan 0.000 0.481 45 c N -0.202 118.548 118.600 0.250 0.000 2.450 45 c HA -0.068 4.502 4.570 -0.000 0.000 0.279 45 c C 2.409 176.591 174.090 0.154 0.000 1.335 45 c CA 0.560 57.032 56.329 0.239 0.000 1.749 45 c CB -1.668 41.026 42.510 0.305 0.000 1.963 45 c HN 0.671 nan 8.230 nan 0.000 0.501 46 F N 1.964 121.880 119.950 -0.057 0.000 2.134 46 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 46 F C 2.176 177.865 175.800 -0.185 0.000 1.097 46 F CA 1.616 59.418 58.000 -0.329 0.000 1.264 46 F CB -0.561 38.059 39.000 -0.633 0.000 1.001 46 F HN 0.039 nan 8.300 nan 0.000 0.479 47 V N 0.432 120.171 119.914 -0.291 0.000 2.358 47 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 47 V C 2.619 178.532 176.094 -0.303 0.000 1.047 47 V CA 2.230 64.329 62.300 -0.334 0.000 1.035 47 V CB -1.116 30.626 31.823 -0.136 0.000 0.658 47 V HN 0.519 nan 8.190 nan 0.000 0.452 48 H N -0.022 118.864 119.070 -0.306 0.000 2.387 48 H HA -0.205 4.351 4.556 -0.000 0.000 0.299 48 H C 2.196 177.274 175.328 -0.417 0.000 1.090 48 H CA 2.020 57.846 56.048 -0.370 0.000 1.332 48 H CB -0.012 29.544 29.762 -0.342 0.000 1.386 48 H HN 0.471 nan 8.280 nan 0.000 0.516 49 D N 0.107 120.365 120.400 -0.236 0.000 2.117 49 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 49 D C 2.362 178.498 176.300 -0.272 0.000 0.982 49 D CA 1.062 54.936 54.000 -0.210 0.000 0.828 49 D CB -0.592 40.161 40.800 -0.077 0.000 0.967 49 D HN 0.368 nan 8.370 nan 0.000 0.464 50 c N -0.298 118.052 118.600 -0.417 0.000 2.435 50 c HA -0.048 4.522 4.570 -0.000 0.000 0.279 50 c C 3.092 177.037 174.090 -0.241 0.000 1.321 50 c CA 0.276 56.392 56.329 -0.356 0.000 1.752 50 c CB -1.208 41.015 42.510 -0.479 0.000 1.959 50 c HN 0.542 nan 8.230 nan 0.000 0.500 51 c N -0.231 118.203 118.600 -0.276 0.000 2.453 51 c HA -0.101 4.469 4.570 -0.000 0.000 0.277 51 c C 2.599 176.629 174.090 -0.101 0.000 1.262 51 c CA 0.942 57.139 56.329 -0.220 0.000 1.718 51 c CB -1.386 40.936 42.510 -0.314 0.000 2.031 51 c HN 0.648 nan 8.230 nan 0.000 0.480 52 Y N 1.504 121.586 120.300 -0.364 0.000 2.352 52 Y HA -0.042 4.508 4.550 -0.000 0.000 0.292 52 Y C 2.553 178.340 175.900 -0.189 0.000 1.136 52 Y CA 1.167 59.092 58.100 -0.292 0.000 1.227 52 Y CB -0.708 37.579 38.460 -0.289 0.000 0.991 52 Y HN 0.498 nan 8.280 nan 0.000 0.545 53 E N -0.186 120.008 120.200 -0.009 0.000 2.208 53 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 53 E C 1.824 178.393 176.600 -0.052 0.000 0.988 53 E CA 0.637 57.019 56.400 -0.032 0.000 0.828 53 E CB -0.072 29.603 29.700 -0.042 0.000 0.763 53 E HN 0.428 nan 8.360 nan 0.000 0.478 54 K N 0.657 121.015 120.400 -0.071 0.000 2.296 54 K HA 0.038 4.358 4.320 -0.000 0.000 0.200 54 K C 0.536 177.089 176.600 -0.080 0.000 1.048 54 K CA 0.031 56.273 56.287 -0.074 0.000 0.966 54 K CB 0.430 32.878 32.500 -0.087 0.000 0.754 54 K HN -0.124 nan 8.250 nan 0.000 0.466 55 V N 2.350 122.205 119.914 -0.098 0.000 2.479 55 V HA -0.016 4.104 4.120 -0.000 0.000 0.281 55 V C 0.613 176.650 176.094 -0.095 0.000 1.031 55 V CA 0.159 62.388 62.300 -0.118 0.000 1.038 55 V CB 0.805 32.516 31.823 -0.186 0.000 0.981 55 V HN 0.295 nan 8.190 nan 0.000 0.478 68 P HA -0.140 nan 4.420 nan 0.000 0.218 68 P C 1.220 178.112 177.300 -0.679 0.000 1.148 68 P CA 0.876 63.526 63.100 -0.750 0.000 0.822 68 P CB 0.677 31.502 31.700 -1.459 0.000 0.784 69 K N -1.241 118.765 120.400 -0.656 0.000 2.044 69 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 69 K C 1.658 177.644 176.600 -1.023 0.000 1.049 69 K CA 1.328 57.056 56.287 -0.932 0.000 0.945 69 K CB -0.180 31.462 32.500 -1.430 0.000 0.724 69 K HN 0.228 nan 8.250 nan 0.000 0.440 70 W N 0.677 121.876 121.300 -0.168 0.000 3.008 70 W HA 0.189 4.849 4.660 0.000 0.000 0.355 70 W C -0.398 176.131 176.519 0.017 0.000 1.095 70 W CA -1.033 56.207 57.345 -0.176 0.000 1.738 70 W CB 0.481 29.895 29.460 -0.077 0.000 1.091 70 W HN -0.159 nan 8.180 nan 0.000 0.574 71 D N 1.118 121.586 120.400 0.114 0.000 2.264 71 D HA 0.121 4.761 4.640 -0.000 0.000 0.250 71 D C -0.635 175.727 176.300 0.102 0.000 1.113 71 D CA 0.068 54.139 54.000 0.117 0.000 0.871 71 D CB 0.952 41.780 40.800 0.048 0.000 1.167 71 D HN -0.181 nan 8.370 nan 0.000 0.447 72 D N 1.091 121.544 120.400 0.088 0.000 2.304 72 D HA 0.278 4.918 4.640 -0.000 0.000 0.250 72 D C -0.511 175.789 176.300 -0.001 0.000 1.107 72 D CA -0.088 53.892 54.000 -0.034 0.000 0.885 72 D CB 0.473 41.260 40.800 -0.022 0.000 1.192 72 D HN 0.278 nan 8.370 nan 0.000 0.436 73 Y N -1.599 118.752 120.300 0.084 0.000 2.630 73 Y HA 0.687 5.237 4.550 0.000 0.000 0.337 73 Y C -0.060 175.921 175.900 0.135 0.000 1.051 73 Y CA -1.531 56.606 58.100 0.063 0.000 1.121 73 Y CB 0.470 38.935 38.460 0.009 0.000 1.299 73 Y HN 0.207 nan 8.280 nan 0.000 0.498 74 T N 0.978 115.773 114.554 0.402 0.000 2.824 74 T HA 0.711 5.061 4.350 -0.000 0.000 0.280 74 T C -1.298 173.632 174.700 0.384 0.000 0.995 74 T CA -0.266 62.020 62.100 0.310 0.000 1.009 74 T CB 0.506 69.450 68.868 0.128 0.000 0.955 74 T HN 0.981 nan 8.240 nan 0.000 0.452 75 Y N -0.033 120.328 120.300 0.102 0.000 2.689 75 Y HA 0.820 5.370 4.550 -0.000 0.000 0.333 75 Y C -0.969 174.908 175.900 -0.038 0.000 1.208 75 Y CA -1.342 56.758 58.100 0.001 0.000 1.055 75 Y CB 1.003 39.452 38.460 -0.017 0.000 1.304 75 Y HN 0.708 nan 8.280 nan 0.000 0.455 76 S N -0.496 115.066 115.700 -0.231 0.000 2.607 76 S HA 0.381 4.851 4.470 -0.000 0.000 0.273 76 S C -1.838 172.680 174.600 -0.136 0.000 1.148 76 S CA -0.774 57.290 58.200 -0.225 0.000 0.833 76 S CB 0.919 64.074 63.200 -0.076 0.000 1.130 76 S HN 0.752 nan 8.310 nan 0.000 0.470 77 W N 2.265 123.564 121.300 -0.002 0.000 2.987 77 W HA 0.360 5.020 4.660 -0.000 0.000 0.441 77 W C 0.500 177.035 176.519 0.027 0.000 0.853 77 W CA -0.496 56.878 57.345 0.048 0.000 2.222 77 W CB 0.066 29.556 29.460 0.050 0.000 1.139 77 W HN 0.457 nan 8.180 nan 0.000 0.819 78 K N 2.171 122.673 120.400 0.171 0.000 2.366 78 K HA -0.225 4.095 4.320 -0.000 0.000 0.272 78 K C 0.459 177.132 176.600 0.121 0.000 1.151 78 K CA 0.814 57.169 56.287 0.113 0.000 1.173 78 K CB -0.626 31.909 32.500 0.057 0.000 0.853 78 K HN 0.353 nan 8.250 nan 0.000 0.473 79 N N 3.444 122.212 118.700 0.114 0.000 2.699 79 N HA -0.189 4.550 4.740 -0.000 0.000 0.257 79 N C 0.498 176.086 175.510 0.129 0.000 1.077 79 N CA 0.530 53.637 53.050 0.096 0.000 0.702 79 N CB -1.037 37.489 38.487 0.065 0.000 0.886 79 N HN 1.004 nan 8.380 nan 0.000 0.549 80 G N -0.545 108.356 108.800 0.168 0.000 2.216 80 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.269 80 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.269 80 G C 0.234 175.331 174.900 0.329 0.000 0.981 80 G CA 1.251 46.473 45.100 0.203 0.000 0.658 80 G HN 0.605 nan 8.290 nan 0.000 0.539 81 T N 0.456 115.182 114.554 0.287 0.000 2.856 81 T HA 0.614 4.964 4.350 -0.000 0.000 0.283 81 T C 0.369 175.136 174.700 0.112 0.000 1.008 81 T CA -0.590 61.635 62.100 0.207 0.000 0.997 81 T CB 1.961 70.884 68.868 0.092 0.000 0.992 81 T HN 0.268 nan 8.240 nan 0.000 0.454 82 I N 2.593 123.104 120.570 -0.099 0.000 2.556 82 I HA 0.212 4.381 4.170 -0.000 0.000 0.284 82 I C -0.254 175.770 176.117 -0.155 0.000 1.114 82 I CA -0.001 61.092 61.300 -0.345 0.000 1.418 82 I CB 0.474 38.181 38.000 -0.489 0.000 1.394 82 I HN 0.255 nan 8.210 nan 0.000 0.552 83 V N 5.961 125.810 119.914 -0.107 0.000 2.444 83 V HA 0.284 4.404 4.120 -0.000 0.000 0.294 83 V C -0.364 175.711 176.094 -0.031 0.000 1.022 83 V CA -0.725 61.539 62.300 -0.059 0.000 0.850 83 V CB 1.402 33.208 31.823 -0.028 0.000 0.992 83 V HN 0.795 nan 8.190 nan 0.000 0.426 84 c N 4.403 122.967 118.600 -0.061 0.000 2.369 84 c HA 0.833 5.403 4.570 -0.000 0.000 0.358 84 c C 1.221 175.292 174.090 -0.031 0.000 1.274 84 c CA 0.116 56.413 56.329 -0.054 0.000 1.935 84 c CB -0.002 42.408 42.510 -0.167 0.000 2.431 84 c HN 1.122 nan 8.230 nan 0.000 0.545 85 G N 1.132 109.937 108.800 0.009 0.000 3.257 85 G HA2 0.853 4.813 3.960 -0.000 0.000 0.205 85 G HA3 0.853 4.813 3.960 -0.000 0.000 0.205 85 G C -0.125 174.784 174.900 0.014 0.000 1.234 85 G CA 0.142 45.244 45.100 0.004 0.000 0.918 85 G HN 1.602 nan 8.290 nan 0.000 0.602 89 D N 2.039 122.439 120.400 -0.000 0.000 2.352 89 D HA 0.108 4.748 4.640 -0.000 0.000 0.245 89 D C -1.308 174.980 176.300 -0.019 0.000 1.224 89 D CA -1.472 52.525 54.000 -0.005 0.000 0.879 89 D CB 1.814 42.619 40.800 0.008 0.000 1.057 89 D HN 0.040 nan 8.370 nan 0.000 0.491 90 P HA -0.105 nan 4.420 nan 0.000 0.220 90 P C 1.646 178.911 177.300 -0.059 0.000 1.148 90 P CA 0.317 63.390 63.100 -0.045 0.000 0.803 90 P CB 0.277 31.953 31.700 -0.041 0.000 0.782 91 c N 0.615 119.185 118.600 -0.051 0.000 2.489 91 c HA 0.009 4.578 4.570 -0.000 0.000 0.279 91 c C 2.672 176.716 174.090 -0.076 0.000 1.266 91 c CA 1.040 57.329 56.329 -0.066 0.000 1.707 91 c CB -1.319 41.159 42.510 -0.054 0.000 2.059 91 c HN 0.149 nan 8.230 nan 0.000 0.481 92 K N 0.611 120.990 120.400 -0.036 0.000 2.097 92 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 92 K C 2.212 178.777 176.600 -0.058 0.000 1.049 92 K CA 1.481 57.772 56.287 0.006 0.000 0.933 92 K CB -0.285 32.263 32.500 0.081 0.000 0.717 92 K HN 0.554 nan 8.250 nan 0.000 0.442 93 K N 1.779 122.131 120.400 -0.080 0.000 2.097 93 K HA -0.198 4.122 4.320 -0.000 0.000 0.205 93 K C 2.048 178.524 176.600 -0.207 0.000 1.050 93 K CA 1.373 57.575 56.287 -0.143 0.000 0.938 93 K CB 0.097 32.542 32.500 -0.092 0.000 0.718 93 K HN 0.117 nan 8.250 nan 0.000 0.442 94 E N 0.333 120.434 120.200 -0.164 0.000 2.058 94 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 94 E C 1.858 178.321 176.600 -0.230 0.000 0.997 94 E CA 1.460 57.755 56.400 -0.174 0.000 0.801 94 E CB -0.007 29.610 29.700 -0.139 0.000 0.746 94 E HN 0.249 nan 8.360 nan 0.000 0.450 95 V N 0.199 119.961 119.914 -0.253 0.000 2.809 95 V HA -0.155 3.965 4.120 -0.000 0.000 0.256 95 V C 2.174 178.010 176.094 -0.431 0.000 1.080 95 V CA 1.782 63.901 62.300 -0.301 0.000 1.102 95 V CB -0.149 31.483 31.823 -0.317 0.000 0.705 95 V HN 0.642 nan 8.190 nan 0.000 0.475 96 c N 0.620 118.811 118.600 -0.682 0.000 2.440 96 c HA -0.033 4.537 4.570 -0.000 0.000 0.278 96 c C 2.646 176.357 174.090 -0.631 0.000 1.295 96 c CA 1.281 56.913 56.329 -1.161 0.000 1.738 96 c CB -1.108 40.705 42.510 -1.163 0.000 1.987 96 c HN 0.697 nan 8.230 nan 0.000 0.492 97 E N -0.085 119.864 120.200 -0.418 0.000 2.152 97 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 97 E C 2.271 178.694 176.600 -0.294 0.000 0.983 97 E CA 1.297 57.514 56.400 -0.305 0.000 0.818 97 E CB -0.576 28.988 29.700 -0.227 0.000 0.758 97 E HN 0.754 nan 8.360 nan 0.000 0.467 98 c N 1.392 119.814 118.600 -0.295 0.000 2.413 98 c HA -0.147 4.423 4.570 -0.000 0.000 0.276 98 c C 2.279 176.162 174.090 -0.345 0.000 1.236 98 c CA 0.852 57.001 56.329 -0.300 0.000 1.735 98 c CB -0.775 41.585 42.510 -0.249 0.000 2.031 98 c HN 0.405 nan 8.230 nan 0.000 0.474 99 D N 0.552 120.694 120.400 -0.430 0.000 2.097 99 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 99 D C 2.215 178.218 176.300 -0.495 0.000 0.984 99 D CA 0.954 54.507 54.000 -0.746 0.000 0.826 99 D CB -0.552 39.861 40.800 -0.645 0.000 0.973 99 D HN 0.446 nan 8.370 nan 0.000 0.460 100 K N 1.031 121.206 120.400 -0.375 0.000 2.074 100 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 100 K C 1.929 178.390 176.600 -0.231 0.000 1.048 100 K CA 1.477 57.599 56.287 -0.276 0.000 0.926 100 K CB -0.187 32.150 32.500 -0.272 0.000 0.713 100 K HN 0.070 nan 8.250 nan 0.000 0.444 101 A N 0.963 123.636 122.820 -0.245 0.000 1.902 101 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 101 A C 2.368 179.788 177.584 -0.274 0.000 1.181 101 A CA 1.943 53.850 52.037 -0.217 0.000 0.623 101 A CB -0.652 18.229 19.000 -0.199 0.000 0.818 101 A HN 0.498 nan 8.150 nan 0.000 0.443 102 A N -0.072 122.538 122.820 -0.350 0.000 1.873 102 A HA 0.179 4.499 4.320 -0.000 0.000 0.215 102 A C 2.525 179.591 177.584 -0.864 0.000 1.186 102 A CA 2.061 53.745 52.037 -0.589 0.000 0.616 102 A CB -1.091 17.604 19.000 -0.508 0.000 0.823 102 A HN 1.068 nan 8.150 nan 0.000 0.442 103 A N 0.153 122.738 122.820 -0.391 0.000 1.908 103 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 103 A C 2.070 179.563 177.584 -0.152 0.000 1.181 103 A CA 1.632 53.554 52.037 -0.192 0.000 0.627 103 A CB -0.622 18.416 19.000 0.064 0.000 0.818 103 A HN 0.516 nan 8.150 nan 0.000 0.445 104 I N -0.961 119.521 120.570 -0.145 0.000 2.394 104 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 104 I C 2.660 178.730 176.117 -0.079 0.000 1.136 104 I CA 1.048 62.307 61.300 -0.069 0.000 1.425 104 I CB -0.908 37.052 38.000 -0.067 0.000 1.079 104 I HN 0.538 nan 8.210 nan 0.000 0.425 105 c N 1.249 119.736 118.600 -0.189 0.000 2.425 105 c HA -0.182 4.388 4.570 -0.000 0.000 0.277 105 c C 2.831 176.933 174.090 0.021 0.000 1.280 105 c CA 0.606 56.856 56.329 -0.132 0.000 1.744 105 c CB -1.009 41.363 42.510 -0.231 0.000 1.989 105 c HN 0.384 nan 8.230 nan 0.000 0.491 106 F N 1.378 121.298 119.950 -0.050 0.000 2.146 106 F HA 0.024 4.551 4.527 -0.000 0.000 0.298 106 F C 2.594 178.411 175.800 0.029 0.000 1.096 106 F CA 1.438 59.409 58.000 -0.049 0.000 1.275 106 F CB -1.303 37.518 39.000 -0.298 0.000 1.008 106 F HN 0.267 nan 8.300 nan 0.000 0.480 107 R N 0.903 121.519 120.500 0.193 0.000 2.073 107 R HA -0.170 4.169 4.340 -0.000 0.000 0.234 107 R C 1.490 177.856 176.300 0.111 0.000 1.134 107 R CA 2.099 58.282 56.100 0.137 0.000 0.952 107 R CB -0.652 29.707 30.300 0.099 0.000 0.850 107 R HN 0.150 nan 8.270 nan 0.000 0.433 108 D N 0.335 120.787 120.400 0.087 0.000 2.178 108 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 108 D C 0.918 177.268 176.300 0.084 0.000 0.974 108 D CA 0.913 54.955 54.000 0.068 0.000 0.841 108 D CB -0.216 40.609 40.800 0.042 0.000 0.953 108 D HN 0.231 nan 8.370 nan 0.000 0.478 109 N N 0.277 119.047 118.700 0.116 0.000 2.235 109 N HA 0.016 4.756 4.740 -0.000 0.000 0.209 109 N C 1.346 176.952 175.510 0.159 0.000 1.122 109 N CA -0.162 52.961 53.050 0.122 0.000 0.845 109 N CB 0.543 39.101 38.487 0.118 0.000 1.004 109 N HN 0.040 nan 8.380 nan 0.000 0.499 110 L N 1.476 122.798 121.223 0.165 0.000 2.081 110 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 110 L C 1.626 178.590 176.870 0.156 0.000 1.080 110 L CA 1.786 56.730 54.840 0.173 0.000 0.754 110 L CB -0.434 41.694 42.059 0.115 0.000 0.893 110 L HN 0.033 nan 8.230 nan 0.000 0.433 111 K N -1.329 119.142 120.400 0.119 0.000 2.280 111 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 111 K C 1.613 178.288 176.600 0.124 0.000 1.047 111 K CA 1.474 57.822 56.287 0.103 0.000 0.942 111 K CB -0.700 31.846 32.500 0.076 0.000 0.739 111 K HN 0.512 nan 8.250 nan 0.000 0.457 112 T N -2.681 111.958 114.554 0.141 0.000 3.105 112 T HA 0.062 4.412 4.350 -0.000 0.000 0.253 112 T C -0.019 174.800 174.700 0.198 0.000 1.047 112 T CA -0.700 61.483 62.100 0.139 0.000 0.944 112 T CB -0.390 68.535 68.868 0.095 0.000 1.016 112 T HN 0.133 nan 8.240 nan 0.000 0.544 113 Y N 2.778 123.138 120.300 0.099 0.000 2.632 113 Y HA 0.435 4.985 4.550 -0.000 0.000 0.329 113 Y C -0.126 175.896 175.900 0.203 0.000 1.174 113 Y CA -0.375 57.810 58.100 0.141 0.000 1.469 113 Y CB 0.402 38.896 38.460 0.057 0.000 1.242 113 Y HN -0.078 nan 8.280 nan 0.000 0.540 114 K N 5.947 126.488 120.400 0.234 0.000 2.358 114 K HA 0.271 4.591 4.320 -0.000 0.000 0.260 114 K C 0.604 177.275 176.600 0.118 0.000 0.956 114 K CA -0.569 55.861 56.287 0.237 0.000 0.834 114 K CB 1.423 34.108 32.500 0.307 0.000 1.102 114 K HN 0.629 nan 8.250 nan 0.000 0.431 115 K N 1.717 122.236 120.400 0.197 0.000 2.147 115 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 115 K C 1.457 178.040 176.600 -0.028 0.000 1.049 115 K CA 1.131 57.506 56.287 0.147 0.000 0.936 115 K CB 0.177 32.756 32.500 0.132 0.000 0.722 115 K HN 0.505 nan 8.250 nan 0.000 0.446 116 R N -0.159 120.283 120.500 -0.097 0.000 2.293 116 R HA -0.152 4.188 4.340 -0.000 0.000 0.219 116 R C 0.898 176.995 176.300 -0.338 0.000 1.091 116 R CA 1.371 57.340 56.100 -0.219 0.000 1.004 116 R CB -0.223 29.905 30.300 -0.287 0.000 0.865 116 R HN 0.210 nan 8.270 nan 0.000 0.469 117 Y N 1.452 121.565 120.300 -0.311 0.000 2.497 117 Y HA 0.227 4.777 4.550 -0.000 0.000 0.265 117 Y C 1.209 176.680 175.900 -0.716 0.000 1.111 117 Y CA -0.237 57.522 58.100 -0.570 0.000 1.288 117 Y CB 0.191 38.047 38.460 -1.007 0.000 1.082 117 Y HN 0.070 nan 8.280 nan 0.000 0.536 118 M N -0.595 118.756 119.600 -0.415 0.000 2.240 118 M HA 0.492 4.972 4.480 -0.000 0.000 0.333 118 M C 1.160 177.458 176.300 -0.003 0.000 1.110 118 M CA 0.239 55.454 55.300 -0.142 0.000 1.173 118 M CB 0.594 33.244 32.600 0.083 0.000 1.458 118 M HN 0.165 nan 8.290 nan 0.000 0.458 119 A N 0.803 123.692 122.820 0.116 0.000 2.826 119 A HA -0.253 4.067 4.320 -0.000 0.000 0.274 119 A C -0.265 177.346 177.584 0.046 0.000 1.443 119 A CA 0.953 53.022 52.037 0.053 0.000 0.833 119 A CB -2.822 16.136 19.000 -0.070 0.000 1.023 119 A HN 0.959 nan 8.150 nan 0.000 0.600 120 Y N 0.400 120.680 120.300 -0.033 0.000 2.465 120 Y HA 0.439 4.989 4.550 0.000 0.000 0.331 120 Y C -1.962 173.933 175.900 -0.008 0.000 1.102 120 Y CA -1.259 56.818 58.100 -0.039 0.000 1.358 120 Y CB 0.612 39.069 38.460 -0.004 0.000 1.213 120 Y HN 0.290 nan 8.280 nan 0.000 0.525 121 P HA 0.034 nan 4.420 nan 0.000 0.270 121 P C -0.733 176.507 177.300 -0.100 0.000 1.242 121 P CA 0.086 63.045 63.100 -0.234 0.000 0.768 121 P CB 0.565 32.076 31.700 -0.316 0.000 0.820 125 L N 1.816 123.040 121.223 0.002 0.000 2.591 125 L HA 0.192 4.532 4.340 -0.000 0.000 0.228 125 L C 0.705 177.693 176.870 0.196 0.000 1.133 125 L CA 0.493 55.364 54.840 0.051 0.000 0.880 125 L CB -0.185 41.822 42.059 -0.088 0.000 1.033 125 L HN 0.261 nan 8.230 nan 0.000 0.450 126 c N 0.207 118.920 118.600 0.188 0.000 2.536 126 c HA 0.220 4.790 4.570 -0.000 0.000 0.396 126 c C 1.556 175.693 174.090 0.077 0.000 1.279 126 c CA -0.441 55.976 56.329 0.147 0.000 2.148 126 c CB 0.946 43.507 42.510 0.084 0.000 2.584 126 c HN 0.318 nan 8.230 nan 0.000 0.579 127 S N 1.740 117.478 115.700 0.063 0.000 2.550 127 S HA -0.027 4.443 4.470 -0.000 0.000 0.285 127 S C 1.337 175.958 174.600 0.035 0.000 1.326 127 S CA -0.029 58.198 58.200 0.045 0.000 1.037 127 S CB 0.527 63.749 63.200 0.036 0.000 0.838 127 S HN 0.900 nan 8.310 nan 0.000 0.519 128 S N 2.415 118.133 115.700 0.030 0.000 2.436 128 S HA 0.010 4.480 4.470 -0.000 0.000 0.228 128 S C 0.653 175.271 174.600 0.030 0.000 1.014 128 S CA 0.619 58.835 58.200 0.027 0.000 0.950 128 S CB -0.049 63.164 63.200 0.023 0.000 0.784 128 S HN 0.686 nan 8.310 nan 0.000 0.504 129 K N 2.795 123.212 120.400 0.030 0.000 2.281 129 K HA 0.322 4.642 4.320 -0.000 0.000 0.272 129 K C -1.028 175.597 176.600 0.042 0.000 1.048 129 K CA -0.197 56.110 56.287 0.032 0.000 0.898 129 K CB 0.676 33.189 32.500 0.022 0.000 1.128 129 K HN -0.009 nan 8.250 nan 0.000 0.460 130 S N 2.969 118.709 115.700 0.066 0.000 2.562 130 S HA 0.091 4.561 4.470 -0.000 0.000 0.275 130 S C -0.246 174.400 174.600 0.077 0.000 1.281 130 S CA -0.774 57.493 58.200 0.112 0.000 1.045 130 S CB 1.232 64.537 63.200 0.175 0.000 0.962 130 S HN 0.678 nan 8.310 nan 0.000 0.503 131 E N 1.346 121.548 120.200 0.003 0.000 2.398 131 E HA 0.090 4.440 4.350 -0.000 0.000 0.263 131 E C -0.488 176.149 176.600 0.060 0.000 1.046 131 E CA -0.213 56.114 56.400 -0.120 0.000 0.908 131 E CB 0.457 29.856 29.700 -0.502 0.000 0.963 131 E HN 0.427 nan 8.360 nan 0.000 0.431 132 K N 2.294 122.755 120.400 0.101 0.000 2.110 132 K HA 0.328 4.648 4.320 -0.000 0.000 0.263 132 K C -0.421 176.365 176.600 0.310 0.000 0.975 132 K CA -0.979 55.425 56.287 0.196 0.000 0.895 132 K CB 1.147 33.707 32.500 0.101 0.000 1.060 132 K HN 0.406 nan 8.250 nan 0.000 0.448 133 c N 0.000 118.743 118.600 0.238 0.000 2.653 133 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 133 c CA 0.000 56.382 56.329 0.088 0.000 1.963 133 c CB 0.000 42.457 42.510 -0.088 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568