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 3dhg_1_F DATA FIRST_RESID 2 DATA SEQUENCE SAFPVHAAFE KDFLVQLVVV DLNDSMDQVA EKVAYHCVNR RVAPREGVMR DATA SEQUENCE VRKHRSTELF PRDMTIAESG LNPTEVIDVV F 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.639 174.600 0.064 0.000 1.055 2 S CA 0.000 58.220 58.200 0.033 0.000 1.107 2 S CB 0.000 63.222 63.200 0.037 0.000 0.593 3 A N 2.369 125.218 122.820 0.050 0.000 2.567 3 A HA 0.520 4.840 4.320 0.000 0.000 0.240 3 A C -0.464 177.189 177.584 0.116 0.000 1.053 3 A CA 0.304 52.378 52.037 0.062 0.000 0.755 3 A CB -0.566 18.444 19.000 0.018 0.000 0.978 3 A HN 1.545 nan 8.150 nan 0.000 0.507 4 F N 5.585 125.506 119.950 -0.048 0.000 2.716 4 F HA 0.450 4.977 4.527 0.000 0.000 0.354 4 F C -2.430 173.327 175.800 -0.071 0.000 1.168 4 F CA -2.399 55.568 58.000 -0.055 0.000 1.045 4 F CB 2.322 41.289 39.000 -0.055 0.000 1.311 4 F HN 0.394 nan 8.300 nan 0.000 0.477 5 P HA 0.251 nan 4.420 nan 0.000 0.276 5 P C -1.021 176.203 177.300 -0.126 0.000 1.235 5 P CA 0.053 63.074 63.100 -0.132 0.000 0.772 5 P CB 1.737 33.304 31.700 -0.222 0.000 0.871 6 V N 1.080 120.947 119.914 -0.077 0.000 2.914 6 V HA 0.547 4.667 4.120 0.000 0.000 0.314 6 V C -0.595 175.352 176.094 -0.244 0.000 1.084 6 V CA -1.057 61.195 62.300 -0.080 0.000 0.963 6 V CB 1.445 33.330 31.823 0.104 0.000 1.025 6 V HN 0.446 nan 8.190 nan 0.000 0.432 7 H N 2.142 121.226 119.070 0.023 0.000 2.604 7 H HA 0.804 5.361 4.556 0.000 0.000 0.306 7 H C 0.270 175.596 175.328 -0.002 0.000 1.075 7 H CA 0.558 56.599 56.048 -0.011 0.000 1.357 7 H CB 1.537 31.273 29.762 -0.042 0.000 1.426 7 H HN 1.167 nan 8.280 nan 0.000 0.470 8 A N 2.646 125.527 122.820 0.103 0.000 2.343 8 A HA 0.731 5.051 4.320 0.000 0.000 0.316 8 A C -0.591 177.040 177.584 0.078 0.000 1.104 8 A CA -0.681 51.413 52.037 0.094 0.000 0.768 8 A CB 0.809 19.883 19.000 0.123 0.000 1.213 8 A HN 0.766 nan 8.150 nan 0.000 0.456 9 A N 1.991 124.852 122.820 0.070 0.000 2.258 9 A HA 0.650 4.971 4.320 0.000 0.000 0.316 9 A C -0.895 176.778 177.584 0.149 0.000 1.279 9 A CA -0.351 51.732 52.037 0.078 0.000 0.876 9 A CB 0.082 19.099 19.000 0.028 0.000 1.170 9 A HN 0.929 nan 8.150 nan 0.000 0.520 10 F N 2.058 122.038 119.950 0.050 0.000 2.404 10 F HA 0.275 4.802 4.527 0.000 0.000 0.345 10 F C 0.946 176.810 175.800 0.106 0.000 1.110 10 F CA -0.231 57.818 58.000 0.082 0.000 1.130 10 F CB 0.831 39.886 39.000 0.092 0.000 1.129 10 F HN 0.741 nan 8.300 nan 0.000 0.500 11 E N 6.118 126.179 120.200 -0.232 0.000 2.820 11 E HA -0.130 4.220 4.350 0.000 0.000 0.251 11 E C 0.201 176.908 176.600 0.179 0.000 0.944 11 E CA 0.874 57.255 56.400 -0.032 0.000 0.955 11 E CB 0.161 29.823 29.700 -0.063 0.000 0.904 11 E HN 0.782 nan 8.360 nan 0.000 0.513 12 K N 1.160 121.654 120.400 0.157 0.000 3.553 12 K HA -0.218 4.102 4.320 0.000 0.000 0.303 12 K C -0.137 176.589 176.600 0.210 0.000 1.327 12 K CA 1.102 57.489 56.287 0.165 0.000 0.983 12 K CB -0.965 31.622 32.500 0.144 0.000 1.275 12 K HN 0.567 nan 8.250 nan 0.000 0.453 13 D N 0.279 120.835 120.400 0.260 0.000 2.383 13 D HA 0.217 4.857 4.640 0.000 0.000 0.248 13 D C 0.850 177.285 176.300 0.224 0.000 1.170 13 D CA -0.531 53.621 54.000 0.254 0.000 0.977 13 D CB 0.477 41.423 40.800 0.243 0.000 1.120 13 D HN 0.096 nan 8.370 nan 0.000 0.481 14 F N 0.482 120.483 119.950 0.084 0.000 2.727 14 F HA 0.299 4.826 4.527 0.000 0.000 0.302 14 F C -0.002 175.832 175.800 0.056 0.000 1.097 14 F CA -0.397 57.640 58.000 0.062 0.000 1.330 14 F CB -0.035 38.991 39.000 0.044 0.000 1.084 14 F HN 0.216 nan 8.300 nan 0.000 0.578 15 L N -1.048 119.829 121.223 -0.576 0.000 2.510 15 L HA 0.835 5.175 4.340 0.000 0.000 0.252 15 L C -1.633 175.084 176.870 -0.255 0.000 1.091 15 L CA -1.287 53.220 54.840 -0.554 0.000 0.888 15 L CB 2.042 43.484 42.059 -1.028 0.000 1.507 15 L HN -0.306 nan 8.230 nan 0.000 0.407 16 V N 1.299 121.090 119.914 -0.205 0.000 2.435 16 V HA 0.532 4.652 4.120 0.000 0.000 0.290 16 V C -0.406 175.638 176.094 -0.084 0.000 1.030 16 V CA -0.285 61.948 62.300 -0.113 0.000 0.881 16 V CB 1.247 32.995 31.823 -0.124 0.000 0.983 16 V HN 0.783 nan 8.190 nan 0.000 0.445 17 Q N 2.419 122.208 119.800 -0.019 0.000 2.387 17 Q HA 0.588 4.928 4.340 0.000 0.000 0.273 17 Q C -1.079 174.948 176.000 0.046 0.000 1.089 17 Q CA -1.119 54.678 55.803 -0.009 0.000 0.824 17 Q CB 2.905 31.616 28.738 -0.045 0.000 1.367 17 Q HN 0.625 nan 8.270 nan 0.000 0.443 18 L N 2.003 123.243 121.223 0.029 0.000 2.360 18 L HA 0.311 4.651 4.340 0.000 0.000 0.276 18 L C -1.320 175.492 176.870 -0.098 0.000 1.121 18 L CA 0.205 55.023 54.840 -0.036 0.000 0.845 18 L CB 0.762 42.797 42.059 -0.039 0.000 1.143 18 L HN 0.377 nan 8.230 nan 0.000 0.452 19 V N 5.854 125.723 119.914 -0.074 0.000 2.577 19 V HA 0.391 4.511 4.120 0.000 0.000 0.303 19 V C -0.444 175.647 176.094 -0.005 0.000 1.042 19 V CA -0.806 61.483 62.300 -0.018 0.000 0.872 19 V CB 1.880 33.750 31.823 0.079 0.000 0.998 19 V HN 0.482 nan 8.190 nan 0.000 0.423 20 V N 6.017 125.938 119.914 0.011 0.000 2.364 20 V HA 0.478 4.598 4.120 0.000 0.000 0.272 20 V C 0.297 176.419 176.094 0.047 0.000 1.036 20 V CA -0.184 62.128 62.300 0.019 0.000 0.880 20 V CB 1.373 33.196 31.823 -0.001 0.000 0.991 20 V HN 0.773 nan 8.190 nan 0.000 0.460 21 V N 1.705 121.665 119.914 0.077 0.000 3.284 21 V HA 0.693 4.813 4.120 0.000 0.000 0.309 21 V C -0.368 175.763 176.094 0.062 0.000 1.190 21 V CA -0.804 61.527 62.300 0.051 0.000 1.038 21 V CB 2.102 33.936 31.823 0.019 0.000 1.198 21 V HN 0.730 nan 8.190 nan 0.000 0.465 22 D N -0.523 119.878 120.400 0.001 0.000 2.248 22 D HA 0.278 4.918 4.640 0.000 0.000 0.246 22 D C 0.620 176.877 176.300 -0.072 0.000 1.027 22 D CA -0.589 53.410 54.000 -0.002 0.000 0.853 22 D CB 2.372 43.160 40.800 -0.021 0.000 1.243 22 D HN 0.612 nan 8.370 nan 0.000 0.462 23 L N 4.133 125.335 121.223 -0.035 0.000 2.129 23 L HA -0.142 4.198 4.340 0.000 0.000 0.212 23 L C 1.242 178.012 176.870 -0.167 0.000 1.087 23 L CA 1.688 56.452 54.840 -0.127 0.000 0.757 23 L CB -0.312 41.756 42.059 0.015 0.000 0.896 23 L HN 0.423 nan 8.230 nan 0.000 0.434 24 N N -0.888 117.750 118.700 -0.104 0.000 2.230 24 N HA 0.042 4.782 4.740 0.000 0.000 0.202 24 N C -0.287 175.165 175.510 -0.097 0.000 1.119 24 N CA -0.066 52.928 53.050 -0.093 0.000 0.851 24 N CB -0.106 38.346 38.487 -0.057 0.000 0.990 24 N HN 0.324 nan 8.380 nan 0.000 0.497 25 D N 1.471 121.803 120.400 -0.113 0.000 2.443 25 D HA 0.001 4.641 4.640 0.000 0.000 0.239 25 D C 0.714 176.944 176.300 -0.116 0.000 1.136 25 D CA 0.310 54.250 54.000 -0.100 0.000 0.879 25 D CB 0.897 41.636 40.800 -0.101 0.000 1.195 25 D HN 0.174 nan 8.370 nan 0.000 0.443 26 S N 2.061 117.710 115.700 -0.085 0.000 2.614 26 S HA 0.084 4.554 4.470 0.000 0.000 0.265 26 S C 1.529 176.080 174.600 -0.082 0.000 1.303 26 S CA -0.757 57.394 58.200 -0.082 0.000 1.000 26 S CB 0.921 64.090 63.200 -0.052 0.000 0.935 26 S HN 0.289 nan 8.310 nan 0.000 0.551 27 M N 1.099 120.652 119.600 -0.077 0.000 2.149 27 M HA -0.111 4.369 4.480 0.000 0.000 0.261 27 M C 1.341 177.625 176.300 -0.028 0.000 1.064 27 M CA 1.407 56.676 55.300 -0.053 0.000 1.102 27 M CB -1.771 30.823 32.600 -0.010 0.000 1.369 27 M HN 0.703 nan 8.290 nan 0.000 0.408 28 D N 0.332 120.717 120.400 -0.025 0.000 2.104 28 D HA -0.173 4.467 4.640 0.000 0.000 0.194 28 D C 2.148 178.441 176.300 -0.013 0.000 0.994 28 D CA 1.268 55.257 54.000 -0.017 0.000 0.830 28 D CB -0.276 40.516 40.800 -0.014 0.000 0.959 28 D HN 0.496 nan 8.370 nan 0.000 0.452 29 Q N 0.023 119.810 119.800 -0.022 0.000 2.119 29 Q HA -0.069 4.271 4.340 0.000 0.000 0.201 29 Q C 2.397 178.389 176.000 -0.013 0.000 0.972 29 Q CA 0.602 56.393 55.803 -0.020 0.000 0.847 29 Q CB 0.096 28.814 28.738 -0.033 0.000 0.903 29 Q HN 0.133 nan 8.270 nan 0.000 0.433 30 V N 1.086 120.986 119.914 -0.023 0.000 2.255 30 V HA -0.320 3.800 4.120 0.000 0.000 0.247 30 V C 2.309 178.425 176.094 0.037 0.000 1.051 30 V CA 1.952 64.248 62.300 -0.007 0.000 1.018 30 V CB -1.037 30.762 31.823 -0.039 0.000 0.641 30 V HN 0.428 nan 8.190 nan 0.000 0.445 31 A N -0.454 122.387 122.820 0.034 0.000 1.917 31 A HA -0.243 4.077 4.320 0.000 0.000 0.219 31 A C 2.182 179.828 177.584 0.103 0.000 1.182 31 A CA 1.896 53.973 52.037 0.066 0.000 0.633 31 A CB -0.471 18.530 19.000 0.002 0.000 0.819 31 A HN 0.558 nan 8.150 nan 0.000 0.448 32 E N 0.179 120.415 120.200 0.061 0.000 2.077 32 E HA -0.171 4.179 4.350 0.000 0.000 0.193 32 E C 1.971 178.612 176.600 0.067 0.000 0.989 32 E CA 1.358 57.796 56.400 0.062 0.000 0.800 32 E CB -0.353 29.367 29.700 0.034 0.000 0.746 32 E HN 0.683 nan 8.360 nan 0.000 0.452 33 K N 0.489 120.921 120.400 0.053 0.000 2.097 33 K HA -0.081 4.239 4.320 0.000 0.000 0.206 33 K C 2.255 178.940 176.600 0.141 0.000 1.049 33 K CA 1.117 57.437 56.287 0.055 0.000 0.933 33 K CB -0.071 32.452 32.500 0.038 0.000 0.717 33 K HN -0.043 nan 8.250 nan 0.000 0.442 34 V N 1.297 121.309 119.914 0.164 0.000 2.307 34 V HA -0.221 3.899 4.120 0.000 0.000 0.245 34 V C 2.358 178.520 176.094 0.113 0.000 1.045 34 V CA 1.946 64.376 62.300 0.216 0.000 1.024 34 V CB -0.737 31.238 31.823 0.255 0.000 0.651 34 V HN 0.332 nan 8.190 nan 0.000 0.449 35 A N -0.676 122.180 122.820 0.060 0.000 1.978 35 A HA -0.307 4.013 4.320 0.000 0.000 0.220 35 A C 2.151 179.615 177.584 -0.199 0.000 1.170 35 A CA 2.173 54.086 52.037 -0.206 0.000 0.636 35 A CB -0.882 18.127 19.000 0.015 0.000 0.810 35 A HN 0.673 nan 8.150 nan 0.000 0.448 36 Y N 0.284 120.459 120.300 -0.207 0.000 2.151 36 Y HA -0.279 4.271 4.550 0.000 0.000 0.284 36 Y C 2.192 177.887 175.900 -0.342 0.000 1.166 36 Y CA 2.386 60.309 58.100 -0.296 0.000 1.163 36 Y CB -0.217 38.001 38.460 -0.403 0.000 0.974 36 Y HN 0.518 nan 8.280 nan 0.000 0.511 37 H N -1.901 117.156 119.070 -0.022 0.000 2.539 37 H HA 0.129 4.685 4.556 0.000 0.000 0.267 37 H C 1.156 176.390 175.328 -0.156 0.000 0.982 37 H CA 0.849 56.855 56.048 -0.068 0.000 1.146 37 H CB -0.048 29.747 29.762 0.055 0.000 1.382 37 H HN 0.453 nan 8.280 nan 0.000 0.577 38 C N -1.131 118.041 119.300 -0.213 0.000 2.813 38 C HA 0.173 4.633 4.460 0.000 0.000 0.488 38 C C 1.016 175.823 174.990 -0.306 0.000 1.357 38 C CA -0.321 58.522 59.018 -0.291 0.000 2.587 38 C CB 0.311 27.710 27.740 -0.568 0.000 3.060 38 C HN 0.002 nan 8.230 nan 0.000 0.534 39 V N 4.209 123.874 119.914 -0.414 0.000 2.585 39 V HA 0.167 4.287 4.120 0.000 0.000 0.296 39 V C 0.441 176.443 176.094 -0.154 0.000 1.035 39 V CA 1.038 63.204 62.300 -0.222 0.000 1.084 39 V CB -0.033 31.698 31.823 -0.152 0.000 0.953 39 V HN 0.673 nan 8.190 nan 0.000 0.483 40 N N 3.122 121.771 118.700 -0.086 0.000 2.828 40 N HA -0.201 4.539 4.740 0.000 0.000 0.248 40 N C 1.129 176.590 175.510 -0.081 0.000 1.044 40 N CA 1.680 54.686 53.050 -0.073 0.000 0.851 40 N CB -0.517 37.925 38.487 -0.076 0.000 1.136 40 N HN 0.768 nan 8.380 nan 0.000 0.572 41 R N 0.128 120.578 120.500 -0.084 0.000 2.125 41 R HA 0.280 4.620 4.340 0.000 0.000 0.195 41 R C 1.478 177.772 176.300 -0.009 0.000 1.138 41 R CA 0.440 56.507 56.100 -0.056 0.000 1.123 41 R CB 0.286 30.545 30.300 -0.069 0.000 1.049 41 R HN 0.027 nan 8.270 nan 0.000 0.503 42 R N -0.155 120.352 120.500 0.012 0.000 2.541 42 R HA 0.300 4.640 4.340 0.000 0.000 0.332 42 R C -0.834 175.508 176.300 0.069 0.000 0.951 42 R CA -0.006 56.129 56.100 0.058 0.000 1.136 42 R CB 1.991 32.378 30.300 0.144 0.000 1.449 42 R HN -0.075 nan 8.270 nan 0.000 0.531 43 V N 1.115 121.055 119.914 0.043 0.000 2.588 43 V HA 0.529 4.649 4.120 0.000 0.000 0.304 43 V C -0.140 175.986 176.094 0.054 0.000 1.042 43 V CA -1.346 61.006 62.300 0.086 0.000 0.877 43 V CB 1.729 33.652 31.823 0.167 0.000 0.996 43 V HN 0.189 nan 8.190 nan 0.000 0.425 44 A N 6.843 129.696 122.820 0.055 0.000 2.477 44 A HA 0.590 4.910 4.320 0.000 0.000 0.246 44 A C -1.931 175.674 177.584 0.035 0.000 1.078 44 A CA -0.816 51.236 52.037 0.026 0.000 0.770 44 A CB -0.307 18.696 19.000 0.006 0.000 1.011 44 A HN 0.660 nan 8.150 nan 0.000 0.494 45 P HA 0.405 nan 4.420 nan 0.000 0.269 45 P C -0.640 176.661 177.300 0.001 0.000 1.209 45 P CA 0.041 63.170 63.100 0.048 0.000 0.776 45 P CB 0.658 32.379 31.700 0.034 0.000 0.876 46 R N -0.645 119.852 120.500 -0.006 0.000 2.716 46 R HA 0.542 4.882 4.340 0.000 0.000 0.271 46 R C -0.972 175.315 176.300 -0.022 0.000 1.028 46 R CA -0.984 55.058 56.100 -0.098 0.000 0.883 46 R CB 0.332 30.472 30.300 -0.266 0.000 1.250 46 R HN 0.095 nan 8.270 nan 0.000 0.465 47 E N -0.012 120.177 120.200 -0.018 0.000 2.383 47 E HA 0.590 4.940 4.350 0.000 0.000 0.264 47 E C -0.074 176.588 176.600 0.103 0.000 1.050 47 E CA 1.322 57.757 56.400 0.059 0.000 0.896 47 E CB 1.237 30.956 29.700 0.032 0.000 0.982 47 E HN 0.959 nan 8.360 nan 0.000 0.424 48 G N 0.102 109.034 108.800 0.220 0.000 2.317 48 G HA2 0.053 4.013 3.960 0.000 0.000 0.445 48 G HA3 0.053 4.013 3.960 0.000 0.000 0.445 48 G C -1.503 173.583 174.900 0.309 0.000 1.486 48 G CA -0.848 44.454 45.100 0.337 0.000 0.991 48 G HN 0.423 nan 8.290 nan 0.000 0.660 49 V N 2.343 122.362 119.914 0.175 0.000 2.406 49 V HA 0.479 4.599 4.120 0.000 0.000 0.272 49 V C 1.042 177.060 176.094 -0.126 0.000 1.043 49 V CA -0.259 62.063 62.300 0.036 0.000 0.915 49 V CB 1.264 33.101 31.823 0.022 0.000 0.988 49 V HN 0.681 nan 8.190 nan 0.000 0.466 50 M N 6.387 125.815 119.600 -0.286 0.000 2.200 50 M HA 0.424 4.904 4.480 0.000 0.000 0.355 50 M C -0.023 176.131 176.300 -0.243 0.000 1.283 50 M CA 0.140 55.135 55.300 -0.509 0.000 1.124 50 M CB 0.496 32.820 32.600 -0.460 0.000 1.625 50 M HN 0.488 nan 8.290 nan 0.000 0.463 51 R N 1.881 122.242 120.500 -0.233 0.000 2.807 51 R HA 0.747 5.087 4.340 0.000 0.000 0.276 51 R C -1.298 174.961 176.300 -0.068 0.000 0.979 51 R CA -0.874 55.164 56.100 -0.103 0.000 0.928 51 R CB 1.931 32.188 30.300 -0.072 0.000 1.191 51 R HN 0.468 nan 8.270 nan 0.000 0.471 52 V N 2.796 122.727 119.914 0.028 0.000 2.513 52 V HA 0.614 4.734 4.120 0.000 0.000 0.299 52 V C 0.113 176.309 176.094 0.170 0.000 1.035 52 V CA -0.807 61.563 62.300 0.117 0.000 0.889 52 V CB 1.902 33.828 31.823 0.172 0.000 0.988 52 V HN 0.747 nan 8.190 nan 0.000 0.440 53 R N 2.485 123.052 120.500 0.113 0.000 2.740 53 R HA 0.592 4.932 4.340 0.000 0.000 0.273 53 R C -0.979 175.361 176.300 0.067 0.000 0.998 53 R CA -1.073 54.974 56.100 -0.088 0.000 0.900 53 R CB 1.790 32.001 30.300 -0.148 0.000 1.223 53 R HN 0.435 nan 8.270 nan 0.000 0.466 54 K N 1.854 122.228 120.400 -0.043 0.000 2.527 54 K HA -0.075 4.246 4.320 0.000 0.000 0.278 54 K C 0.003 176.662 176.600 0.100 0.000 0.981 54 K CA 0.229 56.585 56.287 0.115 0.000 1.009 54 K CB 0.237 32.758 32.500 0.034 0.000 0.895 54 K HN 0.549 nan 8.250 nan 0.000 0.493 55 H N 4.062 123.163 119.070 0.052 0.000 3.125 55 H HA -0.098 4.458 4.556 0.000 0.000 0.310 55 H C 0.418 175.748 175.328 0.003 0.000 0.980 55 H CA 0.857 56.923 56.048 0.030 0.000 1.422 55 H CB 0.272 30.059 29.762 0.042 0.000 1.432 55 H HN 0.650 nan 8.280 nan 0.000 0.577 56 R N 1.048 121.344 120.500 -0.339 0.000 4.018 56 R HA -0.245 4.095 4.340 0.000 0.000 0.353 56 R C 0.334 176.536 176.300 -0.163 0.000 1.214 56 R CA 0.844 56.761 56.100 -0.304 0.000 1.059 56 R CB -2.484 27.557 30.300 -0.431 0.000 1.512 56 R HN 0.575 nan 8.270 nan 0.000 0.566 57 S N 0.278 115.905 115.700 -0.122 0.000 2.584 57 S HA 0.190 4.660 4.470 0.000 0.000 0.270 57 S C 1.535 176.066 174.600 -0.116 0.000 1.346 57 S CA 0.093 58.225 58.200 -0.114 0.000 1.018 57 S CB 1.550 64.670 63.200 -0.133 0.000 0.899 57 S HN 0.300 nan 8.310 nan 0.000 0.542 58 T N -1.484 113.006 114.554 -0.106 0.000 3.054 58 T HA 0.147 4.497 4.350 0.000 0.000 0.259 58 T C -0.123 174.512 174.700 -0.109 0.000 1.092 58 T CA 0.152 62.197 62.100 -0.091 0.000 1.121 58 T CB -0.489 68.337 68.868 -0.069 0.000 0.912 58 T HN 0.715 nan 8.240 nan 0.000 0.489 59 E N 1.784 121.897 120.200 -0.146 0.000 2.229 59 E HA 0.527 4.877 4.350 0.000 0.000 0.283 59 E C -1.002 175.441 176.600 -0.260 0.000 1.030 59 E CA -0.607 55.690 56.400 -0.171 0.000 0.836 59 E CB 0.636 30.234 29.700 -0.171 0.000 1.068 59 E HN 0.113 nan 8.360 nan 0.000 0.401 60 L N 2.772 123.881 121.223 -0.190 0.000 2.395 60 L HA 0.295 4.635 4.340 0.000 0.000 0.269 60 L C -0.231 176.530 176.870 -0.182 0.000 1.133 60 L CA -0.065 54.668 54.840 -0.179 0.000 0.812 60 L CB 0.017 42.032 42.059 -0.074 0.000 1.125 60 L HN 0.476 nan 8.230 nan 0.000 0.452 61 F N 2.425 122.361 119.950 -0.024 0.000 2.429 61 F HA 0.353 4.880 4.527 0.000 0.000 0.348 61 F C -1.585 174.198 175.800 -0.029 0.000 1.109 61 F CA -2.155 55.830 58.000 -0.026 0.000 1.232 61 F CB -0.175 38.806 39.000 -0.030 0.000 1.157 61 F HN 0.351 nan 8.300 nan 0.000 0.564 62 P HA 0.116 nan 4.420 nan 0.000 0.267 62 P C 0.512 177.849 177.300 0.063 0.000 1.200 62 P CA -0.033 63.118 63.100 0.085 0.000 0.772 62 P CB 0.584 32.321 31.700 0.061 0.000 0.855 63 R N 1.554 122.073 120.500 0.032 0.000 2.159 63 R HA -0.148 4.192 4.340 0.000 0.000 0.237 63 R C 0.485 176.784 176.300 -0.003 0.000 1.131 63 R CA 1.873 57.981 56.100 0.013 0.000 0.982 63 R CB -0.403 29.900 30.300 0.005 0.000 0.868 63 R HN 0.633 nan 8.270 nan 0.000 0.453 64 D N -1.325 119.073 120.400 -0.004 0.000 2.398 64 D HA 0.026 4.666 4.640 0.000 0.000 0.210 64 D C 0.530 176.811 176.300 -0.031 0.000 1.094 64 D CA -0.152 53.837 54.000 -0.018 0.000 0.839 64 D CB 0.056 40.848 40.800 -0.013 0.000 0.963 64 D HN 0.014 nan 8.370 nan 0.000 0.506 65 M N 2.233 121.815 119.600 -0.030 0.000 2.245 65 M HA 0.120 4.600 4.480 0.000 0.000 0.344 65 M C 0.043 176.273 176.300 -0.116 0.000 1.170 65 M CA 0.132 55.396 55.300 -0.061 0.000 1.135 65 M CB 0.728 33.301 32.600 -0.044 0.000 1.574 65 M HN 0.133 nan 8.290 nan 0.000 0.452 66 T N 1.660 116.133 114.554 -0.134 0.000 2.899 66 T HA 0.268 4.618 4.350 0.000 0.000 0.284 66 T C 1.459 175.996 174.700 -0.271 0.000 1.004 66 T CA -1.104 60.892 62.100 -0.173 0.000 1.043 66 T CB 0.903 69.688 68.868 -0.138 0.000 1.013 66 T HN 0.599 nan 8.240 nan 0.000 0.518 67 I N 1.441 121.810 120.570 -0.335 0.000 2.113 67 I HA -0.248 3.922 4.170 0.000 0.000 0.242 67 I C 2.990 178.836 176.117 -0.452 0.000 1.064 67 I CA 2.212 63.205 61.300 -0.512 0.000 1.320 67 I CB -1.954 35.622 38.000 -0.707 0.000 1.028 67 I HN 0.935 nan 8.210 nan 0.000 0.406 68 A N 0.324 122.952 122.820 -0.320 0.000 1.917 68 A HA -0.243 4.077 4.320 0.000 0.000 0.219 68 A C 2.173 179.673 177.584 -0.139 0.000 1.182 68 A CA 2.033 53.959 52.037 -0.186 0.000 0.633 68 A CB -0.709 18.222 19.000 -0.114 0.000 0.819 68 A HN 0.571 nan 8.150 nan 0.000 0.448 69 E N 0.063 120.176 120.200 -0.145 0.000 2.358 69 E HA -0.068 4.283 4.350 0.000 0.000 0.195 69 E C 2.076 178.610 176.600 -0.110 0.000 1.010 69 E CA 0.803 57.144 56.400 -0.100 0.000 0.856 69 E CB -0.084 29.568 29.700 -0.079 0.000 0.795 69 E HN 0.798 nan 8.360 nan 0.000 0.504 70 S N -0.280 115.291 115.700 -0.215 0.000 2.474 70 S HA -0.010 4.460 4.470 0.000 0.000 0.235 70 S C 1.893 176.434 174.600 -0.099 0.000 0.997 70 S CA 0.626 58.651 58.200 -0.292 0.000 0.949 70 S CB -0.178 62.550 63.200 -0.787 0.000 0.766 70 S HN 0.384 nan 8.310 nan 0.000 0.517 71 G N 0.810 109.575 108.800 -0.058 0.000 2.184 71 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 71 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 71 G C 0.071 175.008 174.900 0.062 0.000 0.975 71 G CA 0.415 45.530 45.100 0.026 0.000 0.642 71 G HN 0.574 nan 8.290 nan 0.000 0.536 72 L N 0.645 121.877 121.223 0.014 0.000 2.499 72 L HA 0.247 4.587 4.340 0.000 0.000 0.281 72 L C 0.519 177.546 176.870 0.263 0.000 1.234 72 L CA -0.104 54.803 54.840 0.112 0.000 0.839 72 L CB 0.248 42.316 42.059 0.015 0.000 1.104 72 L HN 0.181 nan 8.230 nan 0.000 0.500 73 N N 1.632 120.499 118.700 0.278 0.000 2.335 73 N HA 0.439 5.179 4.740 0.000 0.000 0.304 73 N C -2.558 172.965 175.510 0.023 0.000 1.135 73 N CA -1.655 51.519 53.050 0.206 0.000 0.817 73 N CB 1.510 40.044 38.487 0.077 0.000 1.294 73 N HN 0.205 nan 8.380 nan 0.000 0.497 74 P HA 0.009 nan 4.420 nan 0.000 0.265 74 P C 0.393 177.512 177.300 -0.303 0.000 1.193 74 P CA 0.824 63.429 63.100 -0.825 0.000 0.765 74 P CB 0.211 31.425 31.700 -0.810 0.000 0.823 75 T N -1.588 112.822 114.554 -0.240 0.000 5.975 75 T HA -0.228 4.122 4.350 0.000 0.000 0.273 75 T C 0.155 174.922 174.700 0.112 0.000 2.189 75 T CA 0.827 62.877 62.100 -0.082 0.000 3.660 75 T CB -2.549 66.318 68.868 -0.002 0.000 1.044 75 T HN 0.502 nan 8.240 nan 0.000 1.166 76 E N 0.233 120.488 120.200 0.093 0.000 2.392 76 E HA 0.513 4.863 4.350 0.000 0.000 0.256 76 E C 0.272 176.977 176.600 0.174 0.000 1.145 76 E CA -0.474 56.014 56.400 0.147 0.000 0.929 76 E CB 1.093 30.884 29.700 0.152 0.000 0.998 76 E HN 0.366 nan 8.360 nan 0.000 0.442 77 V N 3.014 123.024 119.914 0.160 0.000 2.472 77 V HA 0.379 4.499 4.120 0.000 0.000 0.290 77 V C 0.235 176.426 176.094 0.163 0.000 1.037 77 V CA -0.479 61.896 62.300 0.126 0.000 0.908 77 V CB 0.607 32.430 31.823 0.001 0.000 0.985 77 V HN 0.476 nan 8.190 nan 0.000 0.454 78 I N 0.038 120.695 120.570 0.145 0.000 2.846 78 I HA 0.773 4.943 4.170 0.000 0.000 0.307 78 I C -1.128 175.075 176.117 0.143 0.000 1.053 78 I CA -0.774 60.632 61.300 0.177 0.000 1.050 78 I CB 2.539 40.648 38.000 0.182 0.000 1.239 78 I HN 0.331 nan 8.210 nan 0.000 0.439 79 D N 3.487 123.975 120.400 0.147 0.000 2.198 79 D HA 0.551 5.191 4.640 0.000 0.000 0.247 79 D C -0.732 175.587 176.300 0.031 0.000 1.010 79 D CA -0.232 53.827 54.000 0.098 0.000 0.880 79 D CB 2.788 43.646 40.800 0.098 0.000 1.209 79 D HN 0.333 nan 8.370 nan 0.000 0.451 80 V N 2.038 121.923 119.914 -0.048 0.000 2.409 80 V HA 0.514 4.634 4.120 0.000 0.000 0.291 80 V C 0.187 176.018 176.094 -0.438 0.000 1.020 80 V CA -0.693 61.494 62.300 -0.188 0.000 0.848 80 V CB 1.465 33.239 31.823 -0.082 0.000 0.990 80 V HN 0.453 nan 8.190 nan 0.000 0.430 81 V N 1.731 121.429 119.914 -0.360 0.000 3.130 81 V HA 0.748 4.868 4.120 0.000 0.000 0.310 81 V C -0.953 174.966 176.094 -0.292 0.000 1.158 81 V CA -0.893 61.256 62.300 -0.252 0.000 1.029 81 V CB 2.172 33.939 31.823 -0.092 0.000 1.057 81 V HN 0.489 nan 8.190 nan 0.000 0.436 82 F N 0.000 119.871 119.950 -0.132 0.000 0.000 82 F HA 0.000 4.527 4.527 0.000 0.000 0.000 82 F CA 0.000 57.959 58.000 -0.069 0.000 0.000 82 F CB 0.000 38.972 39.000 -0.047 0.000 0.000 82 F HN 0.000 nan 8.300 nan 0.000 0.000