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 1n5q_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEVNDPRVGF VAVVTFPVDG PATQHKLVEL ATGGVQEWIR EVPGFLSATY DATA SEQUENCE HASTDGTAVV NYAQWESEQA YRVNFGADPR SAELREALSS LPGLMGPPKA DATA SEQUENCE VFMTPRGAIL PS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.560 177.584 -0.041 0.000 1.274 2 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 2 A CB 0.000 18.947 19.000 -0.088 0.000 0.831 3 E N 0.281 120.463 120.200 -0.031 0.000 2.467 3 E HA 0.118 4.468 4.350 -0.000 0.000 0.264 3 E C 1.754 178.352 176.600 -0.003 0.000 1.020 3 E CA 0.813 57.202 56.400 -0.019 0.000 0.945 3 E CB 1.068 30.758 29.700 -0.017 0.000 0.942 3 E HN 1.240 nan 8.360 nan 0.000 0.449 4 V N 1.441 121.355 119.914 -0.000 0.000 2.594 4 V HA -0.230 3.890 4.120 -0.000 0.000 0.253 4 V C 1.220 177.331 176.094 0.028 0.000 1.069 4 V CA 2.240 64.555 62.300 0.024 0.000 1.082 4 V CB -0.779 31.033 31.823 -0.019 0.000 0.680 4 V HN 0.706 nan 8.190 nan 0.000 0.469 5 N N -0.313 118.393 118.700 0.009 0.000 2.238 5 N HA 0.069 4.809 4.740 -0.000 0.000 0.222 5 N C 0.304 175.817 175.510 0.006 0.000 1.133 5 N CA -0.286 52.770 53.050 0.009 0.000 0.854 5 N CB 0.020 38.508 38.487 0.002 0.000 1.041 5 N HN 0.460 nan 8.380 nan 0.000 0.510 6 D N 2.355 122.756 120.400 0.003 0.000 2.450 6 D HA 0.023 4.663 4.640 -0.000 0.000 0.247 6 D C -1.088 175.214 176.300 0.005 0.000 1.162 6 D CA -1.810 52.189 54.000 -0.002 0.000 0.879 6 D CB 1.348 42.141 40.800 -0.013 0.000 1.163 6 D HN 0.175 nan 8.370 nan 0.000 0.472 7 P HA -0.054 nan 4.420 nan 0.000 0.230 7 P C 1.105 178.415 177.300 0.017 0.000 1.158 7 P CA 0.483 63.591 63.100 0.013 0.000 0.769 7 P CB 0.315 32.022 31.700 0.012 0.000 0.807 8 R N -0.177 120.330 120.500 0.011 0.000 2.189 8 R HA 0.038 4.378 4.340 -0.000 0.000 0.223 8 R C 0.353 176.667 176.300 0.022 0.000 1.092 8 R CA 0.366 56.474 56.100 0.014 0.000 0.989 8 R CB -0.256 30.043 30.300 -0.002 0.000 0.876 8 R HN 0.080 nan 8.270 nan 0.000 0.457 9 V N 0.991 120.914 119.914 0.016 0.000 2.381 9 V HA 0.077 4.197 4.120 -0.000 0.000 0.257 9 V C 1.258 177.387 176.094 0.059 0.000 1.057 9 V CA 0.289 62.604 62.300 0.025 0.000 1.013 9 V CB 0.943 32.769 31.823 0.005 0.000 1.069 9 V HN 0.338 nan 8.190 nan 0.000 0.484 10 G N 3.796 112.660 108.800 0.106 0.000 2.796 10 G HA2 0.165 4.125 3.960 -0.000 0.000 0.210 10 G HA3 0.165 4.125 3.960 -0.000 0.000 0.210 10 G C -0.092 174.935 174.900 0.212 0.000 1.146 10 G CA 0.174 45.352 45.100 0.131 0.000 0.779 10 G HN 0.523 nan 8.290 nan 0.000 0.535 11 F N 0.433 120.401 119.950 0.031 0.000 2.604 11 F HA 0.629 5.156 4.527 -0.000 0.000 0.316 11 F C -1.543 174.251 175.800 -0.010 0.000 1.136 11 F CA -1.059 56.941 58.000 -0.001 0.000 0.989 11 F CB 1.954 40.941 39.000 -0.021 0.000 1.258 11 F HN -0.139 nan 8.300 nan 0.000 0.451 12 V N 4.529 124.007 119.914 -0.726 0.000 2.735 12 V HA 0.901 5.020 4.120 -0.000 0.000 0.310 12 V C -0.661 174.963 176.094 -0.784 0.000 1.061 12 V CA -0.581 61.349 62.300 -0.616 0.000 0.913 12 V CB 1.746 33.260 31.823 -0.515 0.000 1.005 12 V HN 1.025 nan 8.190 nan 0.000 0.428 13 A N 3.821 126.367 122.820 -0.457 0.000 2.331 13 A HA 0.859 5.179 4.320 -0.000 0.000 0.320 13 A C -1.050 176.406 177.584 -0.214 0.000 1.138 13 A CA -0.538 51.348 52.037 -0.251 0.000 0.790 13 A CB 1.654 20.651 19.000 -0.006 0.000 1.206 13 A HN 0.671 nan 8.150 nan 0.000 0.470 14 V N 3.483 123.269 119.914 -0.213 0.000 2.350 14 V HA 0.401 4.521 4.120 -0.000 0.000 0.285 14 V C -0.463 175.546 176.094 -0.140 0.000 1.014 14 V CA -0.414 61.812 62.300 -0.124 0.000 0.831 14 V CB 1.320 33.097 31.823 -0.076 0.000 1.000 14 V HN 0.647 nan 8.190 nan 0.000 0.433 15 V N 4.045 123.915 119.914 -0.072 0.000 2.417 15 V HA 0.500 4.620 4.120 -0.000 0.000 0.291 15 V C 0.243 176.271 176.094 -0.109 0.000 1.024 15 V CA -0.296 61.920 62.300 -0.140 0.000 0.861 15 V CB 2.096 33.858 31.823 -0.103 0.000 0.985 15 V HN 0.867 nan 8.190 nan 0.000 0.436 16 T N 5.700 120.137 114.554 -0.196 0.000 2.770 16 T HA 0.599 4.949 4.350 -0.000 0.000 0.283 16 T C -0.692 173.929 174.700 -0.132 0.000 0.988 16 T CA -0.047 62.018 62.100 -0.059 0.000 0.957 16 T CB 0.404 69.248 68.868 -0.040 0.000 0.930 16 T HN 0.305 nan 8.240 nan 0.000 0.443 17 F N 5.751 125.744 119.950 0.070 0.000 2.361 17 F HA 0.360 4.887 4.527 -0.000 0.000 0.364 17 F C -1.877 173.959 175.800 0.060 0.000 1.120 17 F CA -2.750 55.295 58.000 0.076 0.000 1.102 17 F CB 1.171 40.236 39.000 0.108 0.000 1.183 17 F HN 0.272 nan 8.300 nan 0.000 0.476 18 P HA 0.270 nan 4.420 nan 0.000 0.281 18 P C -0.863 176.514 177.300 0.129 0.000 1.252 18 P CA -0.090 63.084 63.100 0.123 0.000 0.778 18 P CB 1.817 33.561 31.700 0.073 0.000 0.895 19 V N -0.157 119.820 119.914 0.105 0.000 3.160 19 V HA 0.481 4.601 4.120 -0.000 0.000 0.310 19 V C 0.630 176.762 176.094 0.064 0.000 1.181 19 V CA -0.817 61.535 62.300 0.087 0.000 1.047 19 V CB 1.976 33.851 31.823 0.086 0.000 1.068 19 V HN 0.472 nan 8.190 nan 0.000 0.441 20 D N -0.329 120.103 120.400 0.054 0.000 2.339 20 D HA 0.490 5.130 4.640 -0.000 0.000 0.217 20 D C 0.617 176.940 176.300 0.039 0.000 1.050 20 D CA 0.991 55.016 54.000 0.043 0.000 0.856 20 D CB 0.761 41.584 40.800 0.038 0.000 0.922 20 D HN 1.507 nan 8.370 nan 0.000 0.518 21 G N -0.154 108.673 108.800 0.044 0.000 2.324 21 G HA2 0.170 4.130 3.960 -0.000 0.000 0.293 21 G HA3 0.170 4.130 3.960 -0.000 0.000 0.293 21 G C -2.511 172.417 174.900 0.048 0.000 1.297 21 G CA -0.478 44.646 45.100 0.041 0.000 0.853 21 G HN -0.221 nan 8.290 nan 0.000 0.535 22 P HA -0.015 nan 4.420 nan 0.000 0.218 22 P C 2.004 179.345 177.300 0.069 0.000 1.148 22 P CA 2.340 65.471 63.100 0.052 0.000 0.822 22 P CB -0.019 31.701 31.700 0.033 0.000 0.784 23 A N -0.336 122.519 122.820 0.057 0.000 1.902 23 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 23 A C 2.310 179.952 177.584 0.098 0.000 1.181 23 A CA 2.376 54.460 52.037 0.079 0.000 0.623 23 A CB -1.881 17.151 19.000 0.052 0.000 0.818 23 A HN 0.176 nan 8.150 nan 0.000 0.443 24 T N 0.123 114.715 114.554 0.064 0.000 2.821 24 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 24 T C 2.028 176.751 174.700 0.037 0.000 1.046 24 T CA 1.616 63.742 62.100 0.045 0.000 1.139 24 T CB -0.288 68.605 68.868 0.040 0.000 0.871 24 T HN 0.619 nan 8.240 nan 0.000 0.454 25 Q N 0.188 120.024 119.800 0.060 0.000 2.077 25 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 25 Q C 2.236 178.266 176.000 0.050 0.000 0.989 25 Q CA 1.760 57.599 55.803 0.059 0.000 0.853 25 Q CB -0.368 28.419 28.738 0.081 0.000 0.907 25 Q HN 0.680 nan 8.270 nan 0.000 0.418 26 H N 1.063 120.129 119.070 -0.007 0.000 2.353 26 H HA -0.081 4.475 4.556 -0.000 0.000 0.300 26 H C 1.690 176.995 175.328 -0.038 0.000 1.090 26 H CA 1.441 57.478 56.048 -0.019 0.000 1.327 26 H CB 0.275 30.031 29.762 -0.011 0.000 1.383 26 H HN 0.127 nan 8.280 nan 0.000 0.508 27 K N 0.125 120.412 120.400 -0.188 0.000 2.097 27 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 27 K C 2.331 178.799 176.600 -0.218 0.000 1.050 27 K CA 0.975 57.118 56.287 -0.240 0.000 0.938 27 K CB -0.046 32.410 32.500 -0.074 0.000 0.718 27 K HN 0.162 nan 8.250 nan 0.000 0.442 28 L N 0.959 122.083 121.223 -0.165 0.000 2.056 28 L HA -0.113 4.226 4.340 -0.000 0.000 0.207 28 L C 1.965 178.658 176.870 -0.294 0.000 1.078 28 L CA 1.394 56.110 54.840 -0.207 0.000 0.749 28 L CB -0.229 41.718 42.059 -0.187 0.000 0.901 28 L HN -0.139 nan 8.230 nan 0.000 0.433 29 V N -0.050 119.709 119.914 -0.258 0.000 2.407 29 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 29 V C 2.570 178.467 176.094 -0.328 0.000 1.055 29 V CA 1.849 63.962 62.300 -0.311 0.000 1.049 29 V CB -0.723 31.008 31.823 -0.152 0.000 0.662 29 V HN 0.627 nan 8.190 nan 0.000 0.455 30 E N 0.129 120.134 120.200 -0.325 0.000 2.110 30 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 30 E C 2.124 178.587 176.600 -0.229 0.000 0.988 30 E CA 1.544 57.769 56.400 -0.293 0.000 0.804 30 E CB -0.139 29.316 29.700 -0.408 0.000 0.745 30 E HN 0.477 nan 8.360 nan 0.000 0.458 31 L N 0.736 121.820 121.223 -0.232 0.000 2.027 31 L HA 0.025 4.365 4.340 -0.000 0.000 0.206 31 L C 2.275 179.019 176.870 -0.209 0.000 1.074 31 L CA 2.229 56.961 54.840 -0.179 0.000 0.745 31 L CB -0.831 41.136 42.059 -0.154 0.000 0.898 31 L HN 0.157 nan 8.230 nan 0.000 0.433 32 A N -1.331 121.285 122.820 -0.341 0.000 2.019 32 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 32 A C 1.971 179.346 177.584 -0.349 0.000 1.164 32 A CA 1.823 53.599 52.037 -0.435 0.000 0.644 32 A CB -1.133 17.259 19.000 -1.012 0.000 0.805 32 A HN 0.624 nan 8.150 nan 0.000 0.449 33 T N -4.441 109.931 114.554 -0.303 0.000 3.176 33 T HA 0.379 4.729 4.350 -0.000 0.000 0.263 33 T C 1.112 175.742 174.700 -0.116 0.000 1.021 33 T CA 0.580 62.570 62.100 -0.183 0.000 0.905 33 T CB 0.450 69.222 68.868 -0.160 0.000 1.057 33 T HN 0.276 nan 8.240 nan 0.000 0.558 34 G N 0.177 108.909 108.800 -0.112 0.000 3.141 34 G HA2 0.479 4.439 3.960 -0.000 0.000 0.218 34 G HA3 0.479 4.439 3.960 -0.000 0.000 0.218 34 G C 1.150 176.026 174.900 -0.040 0.000 1.170 34 G CA -0.076 44.980 45.100 -0.073 0.000 0.769 34 G HN 1.057 nan 8.290 nan 0.000 0.546 35 G N -0.978 107.803 108.800 -0.032 0.000 2.211 35 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.201 35 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.201 35 G C 1.199 176.120 174.900 0.034 0.000 0.997 35 G CA 0.518 45.618 45.100 -0.001 0.000 0.652 35 G HN 0.708 nan 8.290 nan 0.000 0.500 36 V N 1.454 121.386 119.914 0.031 0.000 2.594 36 V HA -0.015 4.105 4.120 -0.000 0.000 0.253 36 V C 1.986 178.184 176.094 0.174 0.000 1.069 36 V CA 3.070 65.426 62.300 0.095 0.000 1.082 36 V CB -0.019 31.846 31.823 0.070 0.000 0.680 36 V HN 0.795 nan 8.190 nan 0.000 0.469 37 Q N -1.932 117.897 119.800 0.048 0.000 2.206 37 Q HA 0.193 4.533 4.340 -0.000 0.000 0.265 37 Q C 0.994 176.849 176.000 -0.242 0.000 0.866 37 Q CA -0.326 55.405 55.803 -0.119 0.000 1.073 37 Q CB 0.437 29.061 28.738 -0.191 0.000 1.165 37 Q HN 0.436 nan 8.270 nan 0.000 0.465 38 E N 1.597 121.778 120.200 -0.032 0.000 2.130 38 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 38 E C 1.585 178.167 176.600 -0.030 0.000 0.998 38 E CA 1.720 58.106 56.400 -0.023 0.000 0.806 38 E CB -0.275 29.461 29.700 0.060 0.000 0.738 38 E HN 0.757 nan 8.360 nan 0.000 0.459 39 W N 0.657 121.953 121.300 -0.007 0.000 2.350 39 W HA -0.104 4.556 4.660 -0.000 0.000 0.289 39 W C 1.836 178.342 176.519 -0.021 0.000 1.215 39 W CA 0.342 57.687 57.345 0.000 0.000 1.236 39 W CB -1.252 28.218 29.460 0.016 0.000 1.130 39 W HN -0.017 nan 8.180 nan 0.000 0.541 40 I N 1.977 121.968 120.570 -0.965 0.000 2.454 40 I HA -0.282 3.888 4.170 -0.000 0.000 0.254 40 I C 2.777 178.494 176.117 -0.668 0.000 1.156 40 I CA 1.276 61.941 61.300 -1.059 0.000 1.433 40 I CB -0.107 37.054 38.000 -1.398 0.000 1.082 40 I HN -0.074 nan 8.210 nan 0.000 0.432 41 R N 0.669 120.951 120.500 -0.364 0.000 2.152 41 R HA -0.188 4.151 4.340 -0.000 0.000 0.232 41 R C 1.571 177.903 176.300 0.052 0.000 1.117 41 R CA 1.615 57.671 56.100 -0.073 0.000 0.981 41 R CB -0.295 30.006 30.300 0.002 0.000 0.870 41 R HN 0.613 nan 8.270 nan 0.000 0.451 42 E N 0.439 120.665 120.200 0.043 0.000 2.463 42 E HA 0.083 4.433 4.350 -0.000 0.000 0.193 42 E C -0.335 176.346 176.600 0.134 0.000 1.041 42 E CA -0.128 56.330 56.400 0.096 0.000 0.879 42 E CB 0.465 30.225 29.700 0.099 0.000 0.997 42 E HN -0.088 nan 8.360 nan 0.000 0.478 43 V N 3.674 123.673 119.914 0.143 0.000 2.508 43 V HA 0.142 4.262 4.120 -0.000 0.000 0.281 43 V C -2.050 174.194 176.094 0.250 0.000 1.041 43 V CA -1.598 60.842 62.300 0.233 0.000 1.016 43 V CB 0.672 32.665 31.823 0.284 0.000 0.984 43 V HN 0.199 nan 8.190 nan 0.000 0.478 44 P HA 0.220 nan 4.420 nan 0.000 0.263 44 P C 0.918 178.384 177.300 0.277 0.000 1.195 44 P CA 1.130 64.349 63.100 0.199 0.000 0.762 44 P CB 0.552 32.345 31.700 0.156 0.000 0.799 45 G N 2.353 111.285 108.800 0.220 0.000 2.195 45 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.246 45 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.246 45 G C -0.086 174.941 174.900 0.213 0.000 0.984 45 G CA -0.405 44.853 45.100 0.264 0.000 0.633 45 G HN 0.545 nan 8.290 nan 0.000 0.525 46 F N 1.949 121.825 119.950 -0.124 0.000 2.467 46 F HA 0.647 5.174 4.527 -0.000 0.000 0.362 46 F C 1.203 176.701 175.800 -0.503 0.000 1.090 46 F CA -0.539 56.996 58.000 -0.775 0.000 1.202 46 F CB 0.483 39.091 39.000 -0.654 0.000 1.113 46 F HN -0.040 nan 8.300 nan 0.000 0.541 47 L N 3.655 124.060 121.223 -1.363 0.000 2.445 47 L HA 0.270 4.610 4.340 -0.000 0.000 0.207 47 L C 0.206 176.362 176.870 -1.191 0.000 1.053 47 L CA 0.538 54.812 54.840 -0.943 0.000 0.841 47 L CB -0.103 41.650 42.059 -0.511 0.000 1.074 47 L HN 0.721 nan 8.230 nan 0.000 0.479 48 S N -0.973 113.813 115.700 -1.524 0.000 2.622 48 S HA 0.697 5.167 4.470 -0.000 0.000 0.275 48 S C -1.334 172.989 174.600 -0.462 0.000 1.112 48 S CA -0.391 57.279 58.200 -0.884 0.000 0.837 48 S CB 1.835 64.807 63.200 -0.379 0.000 1.082 48 S HN 0.109 nan 8.310 nan 0.000 0.456 49 A N 1.340 124.141 122.820 -0.030 0.000 2.446 49 A HA 0.763 5.083 4.320 -0.000 0.000 0.282 49 A C -0.485 177.104 177.584 0.007 0.000 1.102 49 A CA -0.593 51.470 52.037 0.045 0.000 0.737 49 A CB 1.336 20.453 19.000 0.196 0.000 1.212 49 A HN 0.873 nan 8.150 nan 0.000 0.434 50 T N 2.714 117.226 114.554 -0.071 0.000 2.770 50 T HA 0.540 4.890 4.350 -0.000 0.000 0.283 50 T C -1.083 173.467 174.700 -0.250 0.000 0.988 50 T CA 0.168 62.208 62.100 -0.100 0.000 0.957 50 T CB 0.180 68.987 68.868 -0.103 0.000 0.930 50 T HN 0.410 nan 8.240 nan 0.000 0.443 51 Y N 2.371 122.590 120.300 -0.135 0.000 2.360 51 Y HA 0.518 5.068 4.550 0.000 0.000 0.337 51 Y C 0.511 176.327 175.900 -0.139 0.000 1.039 51 Y CA -0.636 57.450 58.100 -0.024 0.000 1.109 51 Y CB 1.135 39.581 38.460 -0.024 0.000 1.201 51 Y HN 0.692 nan 8.280 nan 0.000 0.458 52 H N 0.323 119.490 119.070 0.162 0.000 2.821 52 H HA 0.748 5.304 4.556 0.000 0.000 0.373 52 H C -0.990 174.402 175.328 0.106 0.000 1.165 52 H CA -1.163 54.948 56.048 0.104 0.000 1.154 52 H CB 1.569 31.366 29.762 0.058 0.000 1.765 52 H HN 0.705 nan 8.280 nan 0.000 0.549 53 A N 1.504 124.449 122.820 0.208 0.000 2.260 53 A HA 0.483 4.803 4.320 -0.000 0.000 0.308 53 A C 0.163 177.815 177.584 0.114 0.000 1.254 53 A CA -0.632 51.491 52.037 0.142 0.000 0.874 53 A CB -0.025 19.038 19.000 0.106 0.000 1.153 53 A HN 0.796 nan 8.150 nan 0.000 0.527 54 S N 2.074 117.831 115.700 0.094 0.000 2.560 54 S HA 0.127 4.597 4.470 -0.000 0.000 0.284 54 S C 1.287 175.917 174.600 0.049 0.000 1.327 54 S CA 0.368 58.603 58.200 0.058 0.000 1.055 54 S CB 0.474 63.702 63.200 0.047 0.000 0.868 54 S HN 1.310 nan 8.310 nan 0.000 0.506 55 T N -1.428 113.145 114.554 0.033 0.000 2.962 55 T HA -0.126 4.224 4.350 -0.000 0.000 0.270 55 T C 0.981 175.695 174.700 0.024 0.000 1.088 55 T CA 1.082 63.198 62.100 0.028 0.000 1.127 55 T CB -0.682 68.196 68.868 0.017 0.000 0.883 55 T HN 0.824 nan 8.240 nan 0.000 0.493 56 D N 0.979 121.394 120.400 0.024 0.000 2.349 56 D HA 0.206 4.846 4.640 -0.000 0.000 0.224 56 D C 1.696 178.013 176.300 0.028 0.000 1.029 56 D CA 0.530 54.543 54.000 0.022 0.000 0.879 56 D CB -0.854 39.956 40.800 0.017 0.000 0.906 56 D HN 0.563 nan 8.370 nan 0.000 0.528 57 G N 0.070 108.892 108.800 0.036 0.000 2.184 57 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.264 57 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.264 57 G C 1.064 175.993 174.900 0.049 0.000 0.975 57 G CA 1.000 46.125 45.100 0.042 0.000 0.642 57 G HN 0.694 nan 8.290 nan 0.000 0.536 58 T N -3.054 111.529 114.554 0.048 0.000 3.069 58 T HA 0.738 5.088 4.350 -0.000 0.000 0.252 58 T C 0.688 175.431 174.700 0.072 0.000 1.053 58 T CA 1.195 63.327 62.100 0.053 0.000 0.964 58 T CB 0.718 69.611 68.868 0.041 0.000 1.005 58 T HN 1.885 nan 8.240 nan 0.000 0.532 59 A N 0.181 123.052 122.820 0.085 0.000 2.612 59 A HA 0.702 5.022 4.320 -0.000 0.000 0.293 59 A C -1.441 176.231 177.584 0.148 0.000 1.075 59 A CA -0.721 51.389 52.037 0.122 0.000 0.680 59 A CB 1.639 20.698 19.000 0.098 0.000 1.279 59 A HN 0.210 nan 8.150 nan 0.000 0.411 60 V N 1.198 121.244 119.914 0.220 0.000 2.417 60 V HA 0.561 4.681 4.120 -0.000 0.000 0.291 60 V C -0.536 175.774 176.094 0.361 0.000 1.024 60 V CA -0.446 62.005 62.300 0.251 0.000 0.861 60 V CB 1.542 33.471 31.823 0.176 0.000 0.985 60 V HN 0.712 nan 8.190 nan 0.000 0.436 61 V N 4.313 124.404 119.914 0.295 0.000 2.495 61 V HA 0.470 4.590 4.120 -0.000 0.000 0.298 61 V C -0.199 176.058 176.094 0.271 0.000 1.031 61 V CA -0.782 61.663 62.300 0.243 0.000 0.871 61 V CB 2.012 33.877 31.823 0.069 0.000 0.988 61 V HN 0.881 nan 8.190 nan 0.000 0.432 62 N N 3.206 122.009 118.700 0.171 0.000 2.425 62 N HA 0.245 4.985 4.740 -0.000 0.000 0.268 62 N C -1.312 174.235 175.510 0.061 0.000 0.991 62 N CA -0.401 52.606 53.050 -0.071 0.000 0.931 62 N CB 0.958 39.307 38.487 -0.230 0.000 1.130 62 N HN 0.647 nan 8.380 nan 0.000 0.493 63 Y N 3.185 123.487 120.300 0.004 0.000 2.385 63 Y HA 0.618 5.168 4.550 -0.000 0.000 0.341 63 Y C -0.795 175.082 175.900 -0.039 0.000 0.965 63 Y CA -0.810 57.291 58.100 0.001 0.000 1.180 63 Y CB 0.572 39.076 38.460 0.073 0.000 1.139 63 Y HN 0.617 nan 8.280 nan 0.000 0.502 64 A N 6.501 129.128 122.820 -0.322 0.000 2.318 64 A HA 0.548 4.868 4.320 -0.000 0.000 0.317 64 A C -1.082 176.303 177.584 -0.332 0.000 1.159 64 A CA -0.828 51.085 52.037 -0.207 0.000 0.799 64 A CB 0.910 19.958 19.000 0.081 0.000 1.194 64 A HN 0.825 nan 8.150 nan 0.000 0.479 65 Q N 0.763 120.311 119.800 -0.420 0.000 2.256 65 Q HA 0.503 4.843 4.340 -0.000 0.000 0.257 65 Q C -1.629 174.082 176.000 -0.482 0.000 0.936 65 Q CA 0.075 55.663 55.803 -0.359 0.000 0.903 65 Q CB 1.869 30.430 28.738 -0.296 0.000 1.263 65 Q HN 0.746 nan 8.270 nan 0.000 0.440 66 W N 0.430 121.684 121.300 -0.076 0.000 2.936 66 W HA 0.282 4.941 4.660 -0.000 0.000 0.338 66 W C 0.797 177.349 176.519 0.054 0.000 1.121 66 W CA -0.441 56.933 57.345 0.047 0.000 1.209 66 W CB 1.474 31.073 29.460 0.231 0.000 1.420 66 W HN 0.679 nan 8.180 nan 0.000 0.516 67 E N 0.725 121.095 120.200 0.283 0.000 2.150 67 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 67 E C 0.524 177.239 176.600 0.192 0.000 0.985 67 E CA 1.278 57.783 56.400 0.174 0.000 0.814 67 E CB 0.302 30.083 29.700 0.135 0.000 0.752 67 E HN 0.328 nan 8.360 nan 0.000 0.466 68 S N -1.797 114.044 115.700 0.234 0.000 2.615 68 S HA 0.167 4.637 4.470 -0.000 0.000 0.269 68 S C 0.360 174.932 174.600 -0.045 0.000 1.161 68 S CA -0.932 57.341 58.200 0.123 0.000 0.817 68 S CB 1.682 64.916 63.200 0.058 0.000 1.131 68 S HN 0.085 nan 8.310 nan 0.000 0.467 69 E N 0.173 120.181 120.200 -0.319 0.000 2.110 69 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 69 E C 1.801 178.126 176.600 -0.458 0.000 0.988 69 E CA 1.659 57.529 56.400 -0.884 0.000 0.804 69 E CB -0.156 29.087 29.700 -0.761 0.000 0.745 69 E HN 0.642 nan 8.360 nan 0.000 0.458 70 Q N 0.919 120.588 119.800 -0.218 0.000 2.061 70 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 70 Q C 1.862 177.812 176.000 -0.083 0.000 0.984 70 Q CA 2.332 58.057 55.803 -0.129 0.000 0.846 70 Q CB -0.607 28.092 28.738 -0.064 0.000 0.902 70 Q HN 0.276 nan 8.270 nan 0.000 0.421 71 A N -0.512 122.307 122.820 -0.002 0.000 1.902 71 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 71 A C 2.077 179.671 177.584 0.017 0.000 1.181 71 A CA 1.443 53.545 52.037 0.109 0.000 0.623 71 A CB -1.179 17.996 19.000 0.290 0.000 0.818 71 A HN 0.644 nan 8.150 nan 0.000 0.443 72 Y N 0.680 120.757 120.300 -0.372 0.000 2.097 72 Y HA -0.226 4.324 4.550 0.000 0.000 0.282 72 Y C 2.503 178.116 175.900 -0.480 0.000 1.152 72 Y CA 2.207 59.773 58.100 -0.890 0.000 1.136 72 Y CB -0.332 37.457 38.460 -1.118 0.000 0.975 72 Y HN 0.263 nan 8.280 nan 0.000 0.498 73 R N -0.921 119.361 120.500 -0.362 0.000 2.075 73 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 73 R C 2.151 178.303 176.300 -0.246 0.000 1.126 73 R CA 1.614 57.501 56.100 -0.354 0.000 0.963 73 R CB -0.496 29.650 30.300 -0.257 0.000 0.858 73 R HN 0.272 nan 8.270 nan 0.000 0.435 74 V N 1.489 121.311 119.914 -0.153 0.000 2.379 74 V HA -0.123 3.997 4.120 -0.000 0.000 0.243 74 V C 1.384 177.458 176.094 -0.034 0.000 1.035 74 V CA 1.469 63.719 62.300 -0.083 0.000 1.035 74 V CB -0.324 31.470 31.823 -0.048 0.000 0.673 74 V HN 0.323 nan 8.190 nan 0.000 0.457 75 N N -1.257 117.460 118.700 0.028 0.000 2.373 75 N HA 0.069 4.809 4.740 -0.000 0.000 0.181 75 N C 1.244 176.897 175.510 0.240 0.000 1.082 75 N CA 0.701 53.840 53.050 0.148 0.000 0.885 75 N CB 0.447 39.087 38.487 0.255 0.000 0.977 75 N HN 0.536 nan 8.380 nan 0.000 0.462 76 F N 0.457 120.354 119.950 -0.088 0.000 2.495 76 F HA 0.365 4.892 4.527 -0.000 0.000 0.271 76 F C 2.175 177.879 175.800 -0.160 0.000 0.889 76 F CA 0.504 58.463 58.000 -0.068 0.000 1.129 76 F CB -0.613 38.214 39.000 -0.288 0.000 1.169 76 F HN -0.087 nan 8.300 nan 0.000 0.781 77 G N 0.341 108.852 108.800 -0.482 0.000 2.440 77 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 77 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 77 G C 1.556 176.256 174.900 -0.333 0.000 1.154 77 G CA 0.855 45.659 45.100 -0.494 0.000 0.767 77 G HN 0.586 nan 8.290 nan 0.000 0.552 78 A N -0.515 122.157 122.820 -0.246 0.000 2.208 78 A HA 0.185 4.505 4.320 -0.000 0.000 0.209 78 A C 0.968 178.456 177.584 -0.159 0.000 1.161 78 A CA 0.386 52.321 52.037 -0.171 0.000 0.782 78 A CB -0.025 18.900 19.000 -0.125 0.000 0.816 78 A HN 0.311 nan 8.150 nan 0.000 0.477 79 D N -0.089 120.200 120.400 -0.185 0.000 2.225 79 D HA 0.232 4.872 4.640 -0.000 0.000 0.248 79 D C -1.741 174.402 176.300 -0.262 0.000 1.096 79 D CA -1.978 51.909 54.000 -0.188 0.000 0.863 79 D CB 1.586 42.309 40.800 -0.128 0.000 1.156 79 D HN -0.019 nan 8.370 nan 0.000 0.450 80 P HA -0.096 nan 4.420 nan 0.000 0.219 80 P C 1.083 178.214 177.300 -0.282 0.000 1.146 80 P CA 0.845 63.809 63.100 -0.225 0.000 0.808 80 P CB 0.310 31.900 31.700 -0.183 0.000 0.779 81 R N 0.258 120.484 120.500 -0.455 0.000 2.152 81 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 81 R C 2.580 178.730 176.300 -0.250 0.000 1.117 81 R CA 1.639 57.371 56.100 -0.612 0.000 0.981 81 R CB -0.731 28.642 30.300 -1.546 0.000 0.870 81 R HN 0.355 nan 8.270 nan 0.000 0.451 82 S N 0.711 116.266 115.700 -0.241 0.000 2.370 82 S HA -0.153 4.317 4.470 -0.000 0.000 0.226 82 S C 2.242 176.797 174.600 -0.075 0.000 1.033 82 S CA 1.051 59.092 58.200 -0.264 0.000 1.011 82 S CB -0.262 62.330 63.200 -1.015 0.000 0.852 82 S HN 0.367 nan 8.310 nan 0.000 0.457 83 A N 1.753 124.504 122.820 -0.114 0.000 1.930 83 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 83 A C 2.143 179.730 177.584 0.004 0.000 1.175 83 A CA 1.446 53.457 52.037 -0.043 0.000 0.627 83 A CB -0.699 18.257 19.000 -0.073 0.000 0.815 83 A HN 0.645 nan 8.150 nan 0.000 0.443 84 E N -0.773 119.415 120.200 -0.020 0.000 2.077 84 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 84 E C 1.909 178.566 176.600 0.096 0.000 0.989 84 E CA 1.147 57.553 56.400 0.011 0.000 0.800 84 E CB -0.214 29.463 29.700 -0.038 0.000 0.746 84 E HN 0.505 nan 8.360 nan 0.000 0.452 85 L N 1.363 122.695 121.223 0.183 0.000 2.046 85 L HA -0.164 4.175 4.340 -0.000 0.000 0.208 85 L C 2.293 179.302 176.870 0.232 0.000 1.077 85 L CA 1.748 56.749 54.840 0.269 0.000 0.747 85 L CB -0.353 41.970 42.059 0.440 0.000 0.896 85 L HN -0.051 nan 8.230 nan 0.000 0.432 86 R N -0.501 120.133 120.500 0.222 0.000 2.083 86 R HA -0.257 4.083 4.340 -0.000 0.000 0.237 86 R C 2.261 178.660 176.300 0.164 0.000 1.137 86 R CA 1.904 58.135 56.100 0.218 0.000 0.951 86 R CB -0.265 30.134 30.300 0.166 0.000 0.851 86 R HN 0.515 nan 8.270 nan 0.000 0.434 87 E N 0.265 120.533 120.200 0.113 0.000 2.077 87 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 87 E C 1.682 178.332 176.600 0.083 0.000 0.989 87 E CA 1.649 58.099 56.400 0.083 0.000 0.800 87 E CB -0.203 29.528 29.700 0.052 0.000 0.746 87 E HN 0.439 nan 8.360 nan 0.000 0.452 88 A N 0.574 123.447 122.820 0.089 0.000 1.902 88 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 88 A C 2.251 179.875 177.584 0.066 0.000 1.181 88 A CA 1.455 53.533 52.037 0.069 0.000 0.623 88 A CB -0.708 18.334 19.000 0.071 0.000 0.818 88 A HN 0.356 nan 8.150 nan 0.000 0.443 89 L N 0.484 121.769 121.223 0.103 0.000 2.291 89 L HA -0.093 4.247 4.340 -0.000 0.000 0.214 89 L C 2.516 179.460 176.870 0.124 0.000 1.120 89 L CA 1.334 56.227 54.840 0.089 0.000 0.799 89 L CB -0.366 41.783 42.059 0.149 0.000 0.925 89 L HN 0.598 nan 8.230 nan 0.000 0.446 90 S N -2.683 113.098 115.700 0.136 0.000 2.548 90 S HA 0.029 4.499 4.470 -0.000 0.000 0.215 90 S C 1.650 176.299 174.600 0.082 0.000 0.976 90 S CA 0.105 58.382 58.200 0.127 0.000 0.908 90 S CB 0.223 63.497 63.200 0.122 0.000 0.781 90 S HN 0.199 nan 8.310 nan 0.000 0.519 91 S N 1.120 116.856 115.700 0.061 0.000 2.593 91 S HA 0.325 4.795 4.470 -0.000 0.000 0.217 91 S C 0.208 174.826 174.600 0.031 0.000 0.966 91 S CA -0.370 57.855 58.200 0.042 0.000 0.914 91 S CB -0.308 62.913 63.200 0.034 0.000 0.776 91 S HN 0.501 nan 8.310 nan 0.000 0.523 92 L N 3.602 124.843 121.223 0.029 0.000 2.367 92 L HA 0.353 4.693 4.340 -0.000 0.000 0.275 92 L C -2.500 174.385 176.870 0.024 0.000 1.129 92 L CA -2.055 52.794 54.840 0.015 0.000 0.839 92 L CB -0.026 42.032 42.059 -0.001 0.000 1.133 92 L HN -0.101 nan 8.230 nan 0.000 0.453 93 P HA 0.287 nan 4.420 nan 0.000 0.268 93 P C 0.485 177.801 177.300 0.028 0.000 1.204 93 P CA 0.598 63.712 63.100 0.024 0.000 0.768 93 P CB 0.800 32.512 31.700 0.019 0.000 0.842 94 G N 0.884 109.705 108.800 0.034 0.000 2.218 94 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 94 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 94 G C -0.240 174.691 174.900 0.052 0.000 0.994 94 G CA -0.565 44.558 45.100 0.039 0.000 0.637 94 G HN 0.464 nan 8.290 nan 0.000 0.505 95 L N 1.358 122.617 121.223 0.061 0.000 2.456 95 L HA 0.531 4.871 4.340 -0.000 0.000 0.272 95 L C 1.626 178.541 176.870 0.075 0.000 1.189 95 L CA 0.579 55.471 54.840 0.087 0.000 0.846 95 L CB 0.757 42.881 42.059 0.108 0.000 1.111 95 L HN 0.173 nan 8.230 nan 0.000 0.475 96 M N 2.422 122.069 119.600 0.078 0.000 2.405 96 M HA 0.418 4.898 4.480 -0.000 0.000 0.292 96 M C 0.428 176.760 176.300 0.053 0.000 1.111 96 M CA 0.007 55.342 55.300 0.058 0.000 0.979 96 M CB -0.118 32.513 32.600 0.052 0.000 1.426 96 M HN 0.700 nan 8.290 nan 0.000 0.509 97 G N 1.180 110.018 108.800 0.063 0.000 2.316 97 G HA2 0.391 4.351 3.960 -0.000 0.000 0.296 97 G HA3 0.391 4.351 3.960 -0.000 0.000 0.296 97 G C -3.317 171.616 174.900 0.055 0.000 1.399 97 G CA -0.808 44.321 45.100 0.047 0.000 0.833 97 G HN -0.061 nan 8.290 nan 0.000 0.565 98 P HA 0.421 nan 4.420 nan 0.000 0.274 98 P C -2.595 174.687 177.300 -0.030 0.000 1.231 98 P CA -1.081 62.032 63.100 0.023 0.000 0.790 98 P CB 0.083 31.792 31.700 0.015 0.000 0.951 99 P HA 0.213 nan 4.420 nan 0.000 0.269 99 P C -0.461 176.706 177.300 -0.220 0.000 1.215 99 P CA 0.145 63.057 63.100 -0.313 0.000 0.780 99 P CB 0.473 31.813 31.700 -0.601 0.000 0.898 100 K N 1.170 121.424 120.400 -0.242 0.000 2.221 100 K HA 0.752 5.072 4.320 -0.000 0.000 0.258 100 K C -0.691 175.767 176.600 -0.236 0.000 0.944 100 K CA -0.760 55.419 56.287 -0.181 0.000 0.823 100 K CB 2.062 34.483 32.500 -0.132 0.000 1.113 100 K HN 0.448 nan 8.250 nan 0.000 0.431 101 A N 2.075 124.733 122.820 -0.271 0.000 2.355 101 A HA 0.709 5.029 4.320 -0.000 0.000 0.324 101 A C -1.014 176.209 177.584 -0.602 0.000 1.117 101 A CA -0.701 51.067 52.037 -0.448 0.000 0.785 101 A CB 1.268 19.939 19.000 -0.547 0.000 1.254 101 A HN 0.409 nan 8.150 nan 0.000 0.453 102 V N 1.997 121.527 119.914 -0.640 0.000 2.577 102 V HA 0.497 4.617 4.120 -0.000 0.000 0.303 102 V C -1.406 174.319 176.094 -0.615 0.000 1.042 102 V CA -0.340 61.629 62.300 -0.552 0.000 0.872 102 V CB 1.217 32.874 31.823 -0.276 0.000 0.998 102 V HN 0.699 nan 8.190 nan 0.000 0.423 103 F N 5.680 125.546 119.950 -0.141 0.000 2.421 103 F HA 0.875 5.401 4.527 -0.000 0.000 0.337 103 F C 0.293 175.937 175.800 -0.259 0.000 1.105 103 F CA -0.872 56.960 58.000 -0.279 0.000 1.049 103 F CB 1.681 40.648 39.000 -0.056 0.000 1.139 103 F HN 0.529 nan 8.300 nan 0.000 0.479 104 M N 0.159 119.602 119.600 -0.262 0.000 2.773 104 M HA 0.688 5.168 4.480 -0.000 0.000 0.270 104 M C -1.698 174.491 176.300 -0.185 0.000 1.238 104 M CA -0.684 54.525 55.300 -0.152 0.000 0.832 104 M CB 2.490 35.016 32.600 -0.124 0.000 1.672 104 M HN 0.304 nan 8.290 nan 0.000 0.480 105 T N 1.427 115.946 114.554 -0.058 0.000 2.824 105 T HA 0.637 4.987 4.350 -0.000 0.000 0.282 105 T C -2.732 171.965 174.700 -0.006 0.000 0.993 105 T CA -1.030 61.063 62.100 -0.012 0.000 0.967 105 T CB 1.445 70.339 68.868 0.043 0.000 0.960 105 T HN 0.476 nan 8.240 nan 0.000 0.441 106 P HA 0.332 nan 4.420 nan 0.000 0.267 106 P C 0.424 177.735 177.300 0.019 0.000 1.205 106 P CA -0.400 62.711 63.100 0.018 0.000 0.765 106 P CB 0.711 32.428 31.700 0.029 0.000 0.828 107 R N 1.449 121.959 120.500 0.016 0.000 2.513 107 R HA 0.379 4.719 4.340 -0.000 0.000 0.245 107 R C 0.717 177.024 176.300 0.011 0.000 0.908 107 R CA 0.119 56.227 56.100 0.014 0.000 1.023 107 R CB 0.888 31.195 30.300 0.012 0.000 1.338 107 R HN 0.631 nan 8.270 nan 0.000 0.575 108 G N -0.216 108.589 108.800 0.009 0.000 2.703 108 G HA2 0.667 4.627 3.960 -0.000 0.000 0.294 108 G HA3 0.667 4.627 3.960 -0.000 0.000 0.294 108 G C -1.797 173.105 174.900 0.002 0.000 1.451 108 G CA 0.062 45.165 45.100 0.005 0.000 0.869 108 G HN 0.180 nan 8.290 nan 0.000 0.516 109 A N 0.176 122.996 122.820 -0.001 0.000 2.572 109 A HA 0.829 5.149 4.320 -0.000 0.000 0.295 109 A C -1.322 176.258 177.584 -0.008 0.000 1.072 109 A CA -0.606 51.428 52.037 -0.005 0.000 0.691 109 A CB 1.335 20.333 19.000 -0.003 0.000 1.291 109 A HN 0.830 nan 8.150 nan 0.000 0.404 110 I N 1.732 122.295 120.570 -0.013 0.000 2.382 110 I HA 0.412 4.582 4.170 -0.000 0.000 0.285 110 I C -1.031 175.076 176.117 -0.016 0.000 1.007 110 I CA -0.286 61.006 61.300 -0.013 0.000 1.142 110 I CB 1.303 39.294 38.000 -0.015 0.000 1.289 110 I HN 0.478 nan 8.210 nan 0.000 0.453 111 L N 7.335 128.550 121.223 -0.013 0.000 2.313 111 L HA 0.674 5.014 4.340 -0.000 0.000 0.268 111 L C -1.932 174.930 176.870 -0.013 0.000 1.010 111 L CA -1.384 53.447 54.840 -0.015 0.000 0.814 111 L CB 0.543 42.593 42.059 -0.014 0.000 1.304 111 L HN 0.390 nan 8.230 nan 0.000 0.441 112 P HA 0.571 nan 4.420 nan 0.000 0.272 112 P C -0.804 176.490 177.300 -0.010 0.000 1.240 112 P CA -0.367 62.725 63.100 -0.013 0.000 0.791 112 P CB 1.342 33.034 31.700 -0.013 0.000 0.978 113 S N 0.000 115.694 115.700 -0.009 0.000 2.498 113 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 113 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 113 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517