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 2vpf_1_A DATA FIRST_RESID 13 DATA SEQUENCE EVVKFMDVYQ RSYcHPIETL VDIFQEYPDE IEYIFKPSCV PLMRcGGCcN DATA SEQUENCE DEGLEcVPTE ESNITMQIMR IKPHQGQHIG EMSFLQHNKc EcRPKKD 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.612 176.600 0.020 0.000 1.382 13 E CA 0.000 56.409 56.400 0.015 0.000 0.976 13 E CB 0.000 29.708 29.700 0.013 0.000 0.812 14 V N 0.994 120.922 119.914 0.023 0.000 2.655 14 V HA 0.265 4.363 4.120 -0.037 0.000 0.300 14 V C 1.180 177.295 176.094 0.035 0.000 1.044 14 V CA -0.416 61.903 62.300 0.030 0.000 1.095 14 V CB 1.519 33.362 31.823 0.033 0.000 0.952 14 V HN 0.594 nan 8.190 nan 0.000 0.485 15 V N 5.973 125.911 119.914 0.040 0.000 2.508 15 V HA 0.202 4.300 4.120 -0.037 0.000 0.281 15 V C 0.524 176.655 176.094 0.063 0.000 1.041 15 V CA -0.859 61.467 62.300 0.042 0.000 1.016 15 V CB 0.764 32.609 31.823 0.037 0.000 0.984 15 V HN 0.736 nan 8.190 nan 0.000 0.478 16 K N 3.435 123.872 120.400 0.062 0.000 2.326 16 K HA 0.127 4.425 4.320 -0.037 0.000 0.275 16 K C 0.726 177.400 176.600 0.124 0.000 1.018 16 K CA -0.369 55.974 56.287 0.093 0.000 0.962 16 K CB 0.249 32.793 32.500 0.073 0.000 0.953 16 K HN 0.564 nan 8.250 nan 0.000 0.475 17 F N 2.809 122.778 119.950 0.032 0.000 2.063 17 F HA -0.313 4.193 4.527 -0.035 0.000 0.298 17 F C 1.709 177.552 175.800 0.071 0.000 1.109 17 F CA 1.946 59.972 58.000 0.043 0.000 1.212 17 F CB -0.070 38.939 39.000 0.016 0.000 0.973 17 F HN 0.403 nan 8.300 nan 0.000 0.480 18 M N -0.144 119.385 119.600 -0.118 0.000 2.229 18 M HA -0.172 4.286 4.480 -0.037 0.000 0.264 18 M C 1.899 178.131 176.300 -0.114 0.000 1.063 18 M CA 1.619 56.786 55.300 -0.221 0.000 1.114 18 M CB -1.285 31.283 32.600 -0.053 0.000 1.387 18 M HN 0.237 nan 8.290 nan 0.000 0.420 19 D N 0.342 120.710 120.400 -0.054 0.000 2.097 19 D HA -0.106 4.512 4.640 -0.037 0.000 0.195 19 D C 1.916 178.188 176.300 -0.046 0.000 0.989 19 D CA 1.147 55.125 54.000 -0.037 0.000 0.827 19 D CB 0.164 40.959 40.800 -0.009 0.000 0.966 19 D HN 0.155 nan 8.370 nan 0.000 0.456 20 V N 0.242 120.131 119.914 -0.040 0.000 2.343 20 V HA -0.234 3.864 4.120 -0.037 0.000 0.247 20 V C 2.291 178.357 176.094 -0.045 0.000 1.051 20 V CA 1.713 64.000 62.300 -0.022 0.000 1.036 20 V CB -1.048 30.791 31.823 0.026 0.000 0.654 20 V HN 0.238 nan 8.190 nan 0.000 0.451 21 Y N 1.387 121.527 120.300 -0.267 0.000 2.128 21 Y HA -0.274 4.258 4.550 -0.030 0.000 0.284 21 Y C 2.697 178.526 175.900 -0.118 0.000 1.154 21 Y CA 2.042 59.989 58.100 -0.254 0.000 1.149 21 Y CB -0.361 37.780 38.460 -0.532 0.000 0.976 21 Y HN 0.291 nan 8.280 nan 0.000 0.505 22 Q N -0.342 119.365 119.800 -0.155 0.000 2.119 22 Q HA -0.172 4.146 4.340 -0.037 0.000 0.201 22 Q C 2.283 178.168 176.000 -0.192 0.000 0.972 22 Q CA 1.472 57.153 55.803 -0.202 0.000 0.847 22 Q CB -0.199 28.478 28.738 -0.101 0.000 0.903 22 Q HN 0.512 nan 8.270 nan 0.000 0.433 23 R N 0.312 120.732 120.500 -0.134 0.000 2.148 23 R HA -0.050 4.268 4.340 -0.037 0.000 0.223 23 R C 2.434 178.712 176.300 -0.038 0.000 1.088 23 R CA 1.485 57.517 56.100 -0.114 0.000 0.985 23 R CB -0.024 30.244 30.300 -0.054 0.000 0.880 23 R HN 0.246 nan 8.270 nan 0.000 0.451 24 S N -0.925 114.757 115.700 -0.030 0.000 2.503 24 S HA -0.038 4.410 4.470 -0.037 0.000 0.217 24 S C 0.582 175.197 174.600 0.024 0.000 0.999 24 S CA -0.393 57.821 58.200 0.023 0.000 0.914 24 S CB -0.249 62.950 63.200 -0.001 0.000 0.782 24 S HN 0.249 nan 8.310 nan 0.000 0.520 25 Y N 2.792 122.980 120.300 -0.186 0.000 2.620 25 Y HA 0.171 4.702 4.550 -0.033 0.000 0.330 25 Y C 0.927 176.855 175.900 0.047 0.000 1.186 25 Y CA -0.938 57.049 58.100 -0.188 0.000 1.467 25 Y CB 0.032 38.252 38.460 -0.399 0.000 1.262 25 Y HN 0.392 nan 8.280 nan 0.000 0.550 26 c N 9.975 128.298 118.600 -0.462 0.000 1.132 26 c HA -0.088 4.460 4.570 -0.037 0.000 0.496 26 c C -0.195 173.934 174.090 0.066 0.000 1.375 26 c CA 1.057 57.222 56.329 -0.273 0.000 1.800 26 c CB -2.608 39.590 42.510 -0.520 0.000 3.260 26 c HN 0.974 nan 8.230 nan 0.000 0.578 27 H N 3.465 122.508 119.070 -0.045 0.000 3.003 27 H HA 0.508 5.050 4.556 -0.023 0.000 0.327 27 H C -3.406 171.927 175.328 0.009 0.000 1.353 27 H CA -1.991 54.061 56.048 0.006 0.000 1.142 27 H CB 0.639 30.416 29.762 0.025 0.000 1.864 27 H HN 0.245 nan 8.280 nan 0.000 0.529 28 P HA 0.302 nan 4.420 nan 0.000 0.271 28 P C -0.345 176.891 177.300 -0.108 0.000 1.226 28 P CA 0.084 63.160 63.100 -0.040 0.000 0.765 28 P CB 0.554 32.287 31.700 0.055 0.000 0.835 29 I N 1.151 121.622 120.570 -0.165 0.000 2.647 29 I HA 0.276 4.424 4.170 -0.037 0.000 0.295 29 I C -0.051 176.019 176.117 -0.078 0.000 1.078 29 I CA -1.328 59.899 61.300 -0.123 0.000 1.048 29 I CB 2.114 39.980 38.000 -0.222 0.000 1.239 29 I HN 0.212 nan 8.210 nan 0.000 0.421 30 E N 4.388 124.562 120.200 -0.043 0.000 2.493 30 E HA 0.105 4.433 4.350 -0.037 0.000 0.255 30 E C -1.245 175.317 176.600 -0.065 0.000 0.999 30 E CA 0.460 56.829 56.400 -0.051 0.000 0.934 30 E CB 0.557 30.237 29.700 -0.034 0.000 0.940 30 E HN 0.526 nan 8.360 nan 0.000 0.473 31 T N 5.732 120.237 114.554 -0.083 0.000 2.881 31 T HA 0.290 4.618 4.350 -0.037 0.000 0.290 31 T C -0.666 173.978 174.700 -0.094 0.000 1.000 31 T CA -0.782 61.267 62.100 -0.086 0.000 0.978 31 T CB 0.738 69.546 68.868 -0.100 0.000 0.997 31 T HN 0.335 nan 8.240 nan 0.000 0.443 32 L N 3.904 125.080 121.223 -0.079 0.000 2.260 32 L HA 0.515 4.833 4.340 -0.037 0.000 0.289 32 L C -0.295 176.524 176.870 -0.084 0.000 1.057 32 L CA -0.440 54.348 54.840 -0.086 0.000 0.811 32 L CB 0.898 42.918 42.059 -0.065 0.000 1.184 32 L HN 0.422 nan 8.230 nan 0.000 0.429 33 V N 2.696 122.541 119.914 -0.116 0.000 2.495 33 V HA 0.203 4.301 4.120 -0.037 0.000 0.298 33 V C -0.013 176.029 176.094 -0.086 0.000 1.031 33 V CA -0.948 61.293 62.300 -0.098 0.000 0.871 33 V CB 2.415 34.165 31.823 -0.123 0.000 0.988 33 V HN 0.693 nan 8.190 nan 0.000 0.432 34 D N 2.773 123.159 120.400 -0.023 0.000 2.390 34 D HA 0.207 4.825 4.640 -0.037 0.000 0.249 34 D C 1.020 177.350 176.300 0.050 0.000 1.144 34 D CA 0.073 54.089 54.000 0.027 0.000 0.880 34 D CB 0.927 41.772 40.800 0.076 0.000 1.182 34 D HN 0.452 nan 8.370 nan 0.000 0.451 35 I N 3.045 123.645 120.570 0.050 0.000 2.233 35 I HA -0.141 4.007 4.170 -0.037 0.000 0.243 35 I C 1.820 178.013 176.117 0.128 0.000 1.093 35 I CA 0.417 61.740 61.300 0.039 0.000 1.380 35 I CB -0.266 37.597 38.000 -0.228 0.000 1.067 35 I HN 0.544 nan 8.210 nan 0.000 0.413 36 F N 2.207 122.212 119.950 0.092 0.000 2.161 36 F HA -0.304 4.199 4.527 -0.040 0.000 0.300 36 F C 2.690 178.585 175.800 0.158 0.000 1.089 36 F CA 2.064 60.192 58.000 0.213 0.000 1.282 36 F CB -0.577 38.587 39.000 0.272 0.000 1.010 36 F HN 0.168 nan 8.300 nan 0.000 0.485 37 Q N 0.071 119.875 119.800 0.006 0.000 2.112 37 Q HA -0.231 4.087 4.340 -0.037 0.000 0.206 37 Q C 1.620 177.563 176.000 -0.096 0.000 0.987 37 Q CA 2.117 57.865 55.803 -0.092 0.000 0.858 37 Q CB -0.542 28.195 28.738 -0.001 0.000 0.905 37 Q HN 0.387 nan 8.270 nan 0.000 0.420 38 E N -0.548 119.661 120.200 0.015 0.000 2.371 38 E HA -0.053 4.275 4.350 -0.037 0.000 0.194 38 E C -0.117 176.368 176.600 -0.192 0.000 1.012 38 E CA 0.583 56.975 56.400 -0.014 0.000 0.860 38 E CB 0.331 30.144 29.700 0.188 0.000 0.811 38 E HN 0.503 nan 8.360 nan 0.000 0.502 39 Y N 0.548 120.776 120.300 -0.120 0.000 2.470 39 Y HA 0.191 4.717 4.550 -0.041 0.000 0.352 39 Y C -1.669 174.164 175.900 -0.113 0.000 0.967 39 Y CA -1.769 56.283 58.100 -0.079 0.000 1.121 39 Y CB 1.275 39.703 38.460 -0.055 0.000 1.149 39 Y HN -0.031 nan 8.280 nan 0.000 0.641 40 P HA -0.124 nan 4.420 nan 0.000 0.228 40 P C 0.344 177.621 177.300 -0.037 0.000 1.151 40 P CA 1.387 64.193 63.100 -0.491 0.000 0.770 40 P CB 0.569 32.033 31.700 -0.394 0.000 0.786 41 D N 0.042 120.508 120.400 0.111 0.000 2.339 41 D HA 0.014 4.632 4.640 -0.037 0.000 0.217 41 D C 0.639 177.117 176.300 0.297 0.000 1.050 41 D CA 0.376 54.484 54.000 0.180 0.000 0.856 41 D CB 0.118 40.981 40.800 0.105 0.000 0.922 41 D HN 0.359 nan 8.370 nan 0.000 0.518 42 E N 1.592 122.068 120.200 0.460 0.000 2.364 42 E HA 0.063 4.391 4.350 -0.037 0.000 0.270 42 E C 1.865 178.780 176.600 0.524 0.000 1.398 42 E CA -0.177 56.558 56.400 0.558 0.000 1.721 42 E CB 0.189 30.339 29.700 0.750 0.000 1.525 42 E HN 0.383 nan 8.360 nan 0.000 0.446 43 I N -0.687 120.116 120.570 0.388 0.000 2.454 43 I HA -0.209 3.939 4.170 -0.037 0.000 0.254 43 I C 1.682 177.759 176.117 -0.066 0.000 1.156 43 I CA 1.301 62.700 61.300 0.166 0.000 1.433 43 I CB -0.400 37.695 38.000 0.160 0.000 1.082 43 I HN 0.093 nan 8.210 nan 0.000 0.432 44 E N 0.766 120.882 120.200 -0.140 0.000 2.502 44 E HA -0.049 4.279 4.350 -0.037 0.000 0.194 44 E C -0.494 175.812 176.600 -0.490 0.000 1.062 44 E CA 0.147 56.347 56.400 -0.334 0.000 0.867 44 E CB -0.420 29.012 29.700 -0.447 0.000 0.888 44 E HN 0.560 nan 8.360 nan 0.000 0.510 45 Y N 0.841 121.016 120.300 -0.207 0.000 2.485 45 Y HA 0.465 4.993 4.550 -0.037 0.000 0.345 45 Y C 0.440 175.985 175.900 -0.592 0.000 0.998 45 Y CA -1.690 56.160 58.100 -0.416 0.000 1.059 45 Y CB 1.603 39.723 38.460 -0.566 0.000 1.234 45 Y HN -0.060 nan 8.280 nan 0.000 0.461 46 I N -0.228 120.112 120.570 -0.383 0.000 2.441 46 I HA 0.651 4.799 4.170 -0.037 0.000 0.295 46 I C -1.520 174.320 176.117 -0.461 0.000 0.994 46 I CA -0.717 60.368 61.300 -0.357 0.000 1.144 46 I CB 1.433 39.315 38.000 -0.197 0.000 1.314 46 I HN 0.250 nan 8.210 nan 0.000 0.445 47 F N 4.078 124.035 119.950 0.011 0.000 2.432 47 F HA 0.607 5.114 4.527 -0.034 0.000 0.329 47 F C 0.266 176.056 175.800 -0.016 0.000 1.076 47 F CA -0.520 57.478 58.000 -0.003 0.000 1.018 47 F CB 1.588 40.602 39.000 0.023 0.000 1.201 47 F HN 0.490 nan 8.300 nan 0.000 0.489 48 K N 4.366 124.858 120.400 0.154 0.000 2.601 48 K HA 0.400 4.698 4.320 -0.037 0.000 0.249 48 K C -3.100 173.538 176.600 0.064 0.000 0.966 48 K CA -1.898 54.433 56.287 0.074 0.000 0.827 48 K CB 1.991 34.502 32.500 0.018 0.000 1.178 48 K HN 0.215 nan 8.250 nan 0.000 0.437 49 P HA 0.023 nan 4.420 nan 0.000 0.274 49 P C 0.341 177.684 177.300 0.072 0.000 1.246 49 P CA -0.242 62.879 63.100 0.034 0.000 0.795 49 P CB 1.108 32.806 31.700 -0.003 0.000 1.006 50 S N -0.867 114.875 115.700 0.070 0.000 2.527 50 S HA 0.053 4.501 4.470 -0.037 0.000 0.222 50 S C 0.981 175.612 174.600 0.051 0.000 0.985 50 S CA 0.048 58.316 58.200 0.115 0.000 0.921 50 S CB -1.164 62.101 63.200 0.108 0.000 0.772 50 S HN 0.726 nan 8.310 nan 0.000 0.529 51 C N 0.226 119.516 119.300 -0.017 0.000 3.154 51 C HA 0.969 5.407 4.460 -0.037 0.000 0.312 51 C C -0.581 174.312 174.990 -0.162 0.000 1.349 51 C CA -0.646 58.323 59.018 -0.080 0.000 1.518 51 C CB 1.195 28.904 27.740 -0.051 0.000 1.934 51 C HN 0.611 nan 8.230 nan 0.000 0.462 52 V N -2.640 117.118 119.914 -0.261 0.000 2.925 52 V HA 0.825 4.923 4.120 -0.037 0.000 0.311 52 V C -2.965 172.975 176.094 -0.257 0.000 1.104 52 V CA -1.935 60.170 62.300 -0.326 0.000 0.954 52 V CB 1.802 33.237 31.823 -0.646 0.000 1.022 52 V HN 0.889 nan 8.190 nan 0.000 0.427 53 P HA 0.465 nan 4.420 nan 0.000 0.280 53 P C -0.996 176.218 177.300 -0.143 0.000 1.300 53 P CA 0.093 63.111 63.100 -0.137 0.000 0.785 53 P CB 0.674 32.318 31.700 -0.093 0.000 0.874 54 L N 3.749 124.888 121.223 -0.141 0.000 2.362 54 L HA 0.512 4.830 4.340 -0.037 0.000 0.271 54 L C 0.579 177.382 176.870 -0.112 0.000 1.002 54 L CA -1.272 53.492 54.840 -0.126 0.000 0.818 54 L CB 1.800 43.769 42.059 -0.149 0.000 1.298 54 L HN 0.129 nan 8.230 nan 0.000 0.420 55 M N 3.449 122.996 119.600 -0.089 0.000 2.251 55 M HA 0.281 4.739 4.480 -0.037 0.000 0.346 55 M C -0.385 175.828 176.300 -0.145 0.000 1.499 55 M CA 0.365 55.620 55.300 -0.076 0.000 1.128 55 M CB -0.174 32.412 32.600 -0.025 0.000 1.809 55 M HN 0.397 nan 8.290 nan 0.000 0.464 56 R N 1.448 121.856 120.500 -0.153 0.000 2.725 56 R HA 0.428 4.746 4.340 -0.037 0.000 0.277 56 R C -1.099 175.198 176.300 -0.005 0.000 0.987 56 R CA -0.587 55.373 56.100 -0.232 0.000 0.901 56 R CB 1.681 31.817 30.300 -0.272 0.000 1.207 56 R HN 0.669 nan 8.270 nan 0.000 0.463 57 c N 1.267 120.057 118.600 0.317 0.000 2.611 57 c HA 0.563 5.111 4.570 -0.037 0.000 0.416 57 c C 1.208 175.278 174.090 -0.033 0.000 1.366 57 c CA 0.421 56.812 56.329 0.102 0.000 1.761 57 c CB -0.213 42.354 42.510 0.094 0.000 2.619 57 c HN 0.841 nan 8.230 nan 0.000 0.606 58 G N 0.895 109.605 108.800 -0.150 0.000 2.623 58 G HA2 0.755 4.693 3.960 -0.037 0.000 0.290 58 G HA3 0.755 4.693 3.960 -0.037 0.000 0.290 58 G C -0.577 174.199 174.900 -0.207 0.000 1.437 58 G CA 0.509 45.511 45.100 -0.163 0.000 0.798 58 G HN 1.712 nan 8.290 nan 0.000 0.488 59 G N -1.919 106.798 108.800 -0.140 0.000 2.549 59 G HA2 0.391 4.329 3.960 -0.037 0.000 0.404 59 G HA3 0.391 4.329 3.960 -0.037 0.000 0.404 59 G C 0.136 174.955 174.900 -0.135 0.000 1.292 59 G CA 0.201 45.234 45.100 -0.112 0.000 0.935 59 G HN 2.339 nan 8.290 nan 0.000 0.512 60 C N -1.741 117.463 119.300 -0.160 0.000 2.771 60 C HA 0.936 5.374 4.460 -0.037 0.000 0.333 60 C C 0.976 175.774 174.990 -0.321 0.000 1.267 60 C CA -0.545 58.372 59.018 -0.169 0.000 1.721 60 C CB 0.974 28.674 27.740 -0.068 0.000 2.222 60 C HN 1.181 nan 8.230 nan 0.000 0.485 61 c N 0.915 119.388 118.600 -0.212 0.000 2.423 61 c HA 0.460 5.008 4.570 -0.037 0.000 0.378 61 c C 1.541 175.641 174.090 0.016 0.000 1.244 61 c CA -0.293 55.915 56.329 -0.202 0.000 1.978 61 c CB 1.082 43.518 42.510 -0.123 0.000 2.252 61 c HN 0.982 nan 8.230 nan 0.000 0.526 62 N N 1.184 119.970 118.700 0.143 0.000 2.515 62 N HA 0.041 4.759 4.740 -0.037 0.000 0.185 62 N C -0.362 175.224 175.510 0.126 0.000 1.109 62 N CA 0.691 53.864 53.050 0.205 0.000 0.903 62 N CB -0.258 38.397 38.487 0.280 0.000 0.969 62 N HN 0.902 nan 8.380 nan 0.000 0.450 63 D N -2.700 117.747 120.400 0.078 0.000 2.599 63 D HA 0.174 4.792 4.640 -0.037 0.000 0.252 63 D C -0.144 176.175 176.300 0.032 0.000 1.232 63 D CA -0.640 53.394 54.000 0.056 0.000 0.819 63 D CB 0.686 41.517 40.800 0.052 0.000 1.401 63 D HN -0.220 nan 8.370 nan 0.000 0.429 64 E N -0.204 120.011 120.200 0.025 0.000 2.516 64 E HA 0.060 4.388 4.350 -0.037 0.000 0.199 64 E C 1.463 178.068 176.600 0.009 0.000 1.069 64 E CA 0.524 56.932 56.400 0.013 0.000 0.876 64 E CB -0.044 29.664 29.700 0.013 0.000 0.843 64 E HN 0.610 nan 8.360 nan 0.000 0.530 65 G N 0.467 109.275 108.800 0.013 0.000 2.880 65 G HA2 0.081 4.019 3.960 -0.037 0.000 0.209 65 G HA3 0.081 4.019 3.960 -0.037 0.000 0.209 65 G C 0.532 175.435 174.900 0.005 0.000 1.157 65 G CA -0.092 45.013 45.100 0.009 0.000 0.779 65 G HN -0.001 nan 8.290 nan 0.000 0.539 66 L N 0.625 121.850 121.223 0.003 0.000 2.334 66 L HA 0.564 4.882 4.340 -0.037 0.000 0.273 66 L C -0.307 176.548 176.870 -0.026 0.000 1.013 66 L CA -0.959 53.877 54.840 -0.006 0.000 0.816 66 L CB 2.071 44.132 42.059 0.003 0.000 1.278 66 L HN 0.289 nan 8.230 nan 0.000 0.431 67 E N 0.742 120.921 120.200 -0.036 0.000 2.343 67 E HA 0.345 4.673 4.350 -0.037 0.000 0.270 67 E C -1.468 175.090 176.600 -0.070 0.000 0.895 67 E CA -0.911 55.459 56.400 -0.051 0.000 0.767 67 E CB 2.103 31.780 29.700 -0.039 0.000 1.248 67 E HN 0.469 nan 8.360 nan 0.000 0.440 68 c N 3.202 121.748 118.600 -0.089 0.000 2.322 68 c HA 0.568 5.116 4.570 -0.037 0.000 0.343 68 c C -0.048 173.989 174.090 -0.088 0.000 1.190 68 c CA -0.071 56.193 56.329 -0.108 0.000 1.704 68 c CB -1.390 41.035 42.510 -0.141 0.000 2.293 68 c HN 0.495 nan 8.230 nan 0.000 0.523 69 V N 4.914 124.773 119.914 -0.091 0.000 2.962 69 V HA 0.789 4.887 4.120 -0.037 0.000 0.313 69 V C -2.671 173.325 176.094 -0.163 0.000 1.099 69 V CA -2.240 59.988 62.300 -0.120 0.000 0.971 69 V CB 1.854 33.619 31.823 -0.096 0.000 1.028 69 V HN 0.667 nan 8.190 nan 0.000 0.430 70 P HA 0.271 nan 4.420 nan 0.000 0.275 70 P C 0.331 177.520 177.300 -0.184 0.000 1.227 70 P CA 0.237 63.127 63.100 -0.350 0.000 0.781 70 P CB 1.215 32.458 31.700 -0.763 0.000 0.906 71 T N -1.705 112.782 114.554 -0.111 0.000 3.043 71 T HA 0.239 4.567 4.350 -0.037 0.000 0.272 71 T C 0.133 174.809 174.700 -0.040 0.000 0.990 71 T CA -0.155 61.908 62.100 -0.062 0.000 0.897 71 T CB 0.280 69.128 68.868 -0.033 0.000 1.111 71 T HN 0.503 nan 8.240 nan 0.000 0.529 72 E N 0.445 120.622 120.200 -0.039 0.000 2.343 72 E HA 0.379 4.707 4.350 -0.037 0.000 0.286 72 E C -1.777 174.832 176.600 0.015 0.000 0.915 72 E CA -0.394 56.002 56.400 -0.007 0.000 0.784 72 E CB 1.861 31.566 29.700 0.008 0.000 1.251 72 E HN 0.404 nan 8.360 nan 0.000 0.407 73 E N 1.193 121.411 120.200 0.029 0.000 2.392 73 E HA 0.657 4.985 4.350 -0.037 0.000 0.269 73 E C -1.284 175.349 176.600 0.054 0.000 0.924 73 E CA -0.877 55.566 56.400 0.070 0.000 0.784 73 E CB 2.180 31.928 29.700 0.081 0.000 1.292 73 E HN 0.517 nan 8.360 nan 0.000 0.447 74 S N 0.554 116.292 115.700 0.063 0.000 2.611 74 S HA 0.483 4.931 4.470 -0.037 0.000 0.268 74 S C -1.311 173.316 174.600 0.045 0.000 1.156 74 S CA -1.131 57.095 58.200 0.043 0.000 0.817 74 S CB 0.998 64.221 63.200 0.038 0.000 1.122 74 S HN 0.502 nan 8.310 nan 0.000 0.466 75 N N -0.371 118.351 118.700 0.036 0.000 2.404 75 N HA 0.777 5.495 4.740 -0.037 0.000 0.297 75 N C -1.350 174.191 175.510 0.051 0.000 1.163 75 N CA -0.784 52.291 53.050 0.042 0.000 0.864 75 N CB 1.968 40.467 38.487 0.021 0.000 1.247 75 N HN 0.724 nan 8.380 nan 0.000 0.510 76 I N 0.131 120.750 120.570 0.081 0.000 2.619 76 I HA 0.386 4.534 4.170 -0.037 0.000 0.292 76 I C -1.149 175.042 176.117 0.123 0.000 1.100 76 I CA -0.305 61.049 61.300 0.091 0.000 1.043 76 I CB 1.819 39.873 38.000 0.089 0.000 1.239 76 I HN 0.424 nan 8.210 nan 0.000 0.420 77 T N 8.176 122.782 114.554 0.087 0.000 2.794 77 T HA 0.628 4.956 4.350 -0.037 0.000 0.280 77 T C -0.397 174.364 174.700 0.102 0.000 0.987 77 T CA -0.472 61.676 62.100 0.080 0.000 0.993 77 T CB 1.128 70.015 68.868 0.032 0.000 0.939 77 T HN 0.446 nan 8.240 nan 0.000 0.449 78 M N 2.136 121.820 119.600 0.140 0.000 2.550 78 M HA 0.396 4.854 4.480 -0.037 0.000 0.292 78 M C -0.710 175.643 176.300 0.089 0.000 1.221 78 M CA -0.960 54.412 55.300 0.120 0.000 0.873 78 M CB 2.617 35.312 32.600 0.160 0.000 1.727 78 M HN 0.401 nan 8.290 nan 0.000 0.459 79 Q N 2.234 122.067 119.800 0.055 0.000 2.294 79 Q HA 0.573 4.891 4.340 -0.037 0.000 0.257 79 Q C -1.115 174.913 176.000 0.046 0.000 0.955 79 Q CA -0.120 55.707 55.803 0.040 0.000 0.936 79 Q CB 1.461 30.215 28.738 0.026 0.000 1.188 79 Q HN 0.380 nan 8.270 nan 0.000 0.420 80 I N 2.571 123.171 120.570 0.049 0.000 2.582 80 I HA 0.303 4.451 4.170 -0.037 0.000 0.292 80 I C -0.316 175.839 176.117 0.064 0.000 1.066 80 I CA -0.800 60.541 61.300 0.068 0.000 1.053 80 I CB 1.841 39.898 38.000 0.096 0.000 1.241 80 I HN 0.698 nan 8.210 nan 0.000 0.421 81 M N 5.947 125.583 119.600 0.060 0.000 2.146 81 M HA 0.305 4.763 4.480 -0.037 0.000 0.352 81 M C -0.312 175.986 176.300 -0.003 0.000 1.343 81 M CA -0.166 55.144 55.300 0.016 0.000 1.115 81 M CB 0.328 32.923 32.600 -0.008 0.000 1.657 81 M HN 0.456 nan 8.290 nan 0.000 0.471 82 R N 5.707 126.152 120.500 -0.092 0.000 2.221 82 R HA 0.516 4.834 4.340 -0.037 0.000 0.327 82 R C -1.036 175.107 176.300 -0.262 0.000 1.033 82 R CA -0.286 55.650 56.100 -0.272 0.000 0.887 82 R CB 0.866 30.879 30.300 -0.477 0.000 1.057 82 R HN 0.728 nan 8.270 nan 0.000 0.455 83 I N 3.034 123.473 120.570 -0.218 0.000 2.339 83 I HA 0.219 4.367 4.170 -0.037 0.000 0.290 83 I C 0.125 176.208 176.117 -0.056 0.000 0.994 83 I CA -0.449 60.753 61.300 -0.163 0.000 1.191 83 I CB 1.539 39.442 38.000 -0.162 0.000 1.343 83 I HN 0.286 nan 8.210 nan 0.000 0.458 84 K N 8.294 128.669 120.400 -0.042 0.000 2.292 84 K HA 0.403 4.701 4.320 -0.037 0.000 0.270 84 K C -2.476 174.049 176.600 -0.125 0.000 1.062 84 K CA -1.783 54.472 56.287 -0.054 0.000 0.916 84 K CB 1.085 33.590 32.500 0.008 0.000 1.166 84 K HN 0.160 nan 8.250 nan 0.000 0.458 85 P HA -0.093 nan 4.420 nan 0.000 0.260 85 P C -0.868 176.277 177.300 -0.258 0.000 1.172 85 P CA 0.635 63.540 63.100 -0.325 0.000 0.760 85 P CB 0.303 31.788 31.700 -0.357 0.000 0.773 86 H N 1.214 120.254 119.070 -0.049 0.000 3.395 86 H HA -0.167 4.368 4.556 -0.036 0.000 0.222 86 H C 0.052 175.362 175.328 -0.029 0.000 1.099 86 H CA 1.213 57.238 56.048 -0.037 0.000 1.182 86 H CB -1.750 27.991 29.762 -0.035 0.000 1.188 86 H HN 0.645 nan 8.280 nan 0.000 0.317 87 Q N -0.432 119.388 119.800 0.034 0.000 2.057 87 Q HA 0.451 4.769 4.340 -0.037 0.000 0.216 87 Q C 0.752 176.764 176.000 0.020 0.000 0.788 87 Q CA 0.342 56.165 55.803 0.034 0.000 1.053 87 Q CB 2.396 31.153 28.738 0.032 0.000 1.210 87 Q HN 0.509 nan 8.270 nan 0.000 0.455 88 G N 1.439 110.221 108.800 -0.030 0.000 2.539 88 G HA2 -0.011 3.927 3.960 -0.037 0.000 0.686 88 G HA3 -0.011 3.927 3.960 -0.037 0.000 0.686 88 G C -1.626 173.105 174.900 -0.281 0.000 1.258 88 G CA -1.098 43.957 45.100 -0.075 0.000 0.846 88 G HN 0.019 nan 8.290 nan 0.000 0.647 89 Q N 0.920 120.478 119.800 -0.403 0.000 2.331 89 Q HA 0.757 5.075 4.340 -0.037 0.000 0.272 89 Q C -0.643 174.999 176.000 -0.597 0.000 1.062 89 Q CA -0.951 54.549 55.803 -0.505 0.000 0.806 89 Q CB 2.171 30.776 28.738 -0.222 0.000 1.312 89 Q HN 0.766 nan 8.270 nan 0.000 0.431 90 H N 1.392 120.442 119.070 -0.032 0.000 2.771 90 H HA 0.512 5.046 4.556 -0.037 0.000 0.361 90 H C -0.669 174.634 175.328 -0.042 0.000 1.108 90 H CA -0.692 55.336 56.048 -0.033 0.000 1.201 90 H CB 1.348 31.089 29.762 -0.034 0.000 1.681 90 H HN 0.537 nan 8.280 nan 0.000 0.534 91 I N 1.933 122.549 120.570 0.076 0.000 2.342 91 I HA 0.468 4.616 4.170 -0.037 0.000 0.291 91 I C 0.736 176.875 176.117 0.036 0.000 1.010 91 I CA 0.138 61.462 61.300 0.039 0.000 1.308 91 I CB 1.386 39.401 38.000 0.026 0.000 1.400 91 I HN 0.716 nan 8.210 nan 0.000 0.488 92 G N 4.629 113.441 108.800 0.020 0.000 2.690 92 G HA2 0.420 4.358 3.960 -0.037 0.000 0.291 92 G HA3 0.420 4.358 3.960 -0.037 0.000 0.291 92 G C -1.415 173.481 174.900 -0.007 0.000 1.403 92 G CA -0.617 44.484 45.100 0.002 0.000 0.864 92 G HN 0.527 nan 8.290 nan 0.000 0.480 93 E N 0.384 120.575 120.200 -0.016 0.000 2.289 93 E HA 0.372 4.700 4.350 -0.037 0.000 0.278 93 E C -0.337 176.225 176.600 -0.063 0.000 1.032 93 E CA 0.306 56.695 56.400 -0.019 0.000 0.854 93 E CB 1.271 30.963 29.700 -0.013 0.000 1.046 93 E HN 0.273 nan 8.360 nan 0.000 0.409 94 M N 1.663 121.215 119.600 -0.080 0.000 2.395 94 M HA 0.233 4.691 4.480 -0.037 0.000 0.307 94 M C -0.373 175.734 176.300 -0.322 0.000 1.091 94 M CA -0.706 54.438 55.300 -0.261 0.000 0.919 94 M CB 2.380 34.720 32.600 -0.434 0.000 1.662 94 M HN 0.299 nan 8.290 nan 0.000 0.440 95 S N 2.045 117.514 115.700 -0.385 0.000 2.541 95 S HA 0.818 5.266 4.470 -0.037 0.000 0.283 95 S C -1.355 172.898 174.600 -0.577 0.000 1.196 95 S CA -0.356 57.667 58.200 -0.294 0.000 1.062 95 S CB 0.482 63.604 63.200 -0.129 0.000 1.009 95 S HN 0.462 nan 8.310 nan 0.000 0.502 96 F N 2.412 122.389 119.950 0.045 0.000 2.588 96 F HA 0.519 5.032 4.527 -0.025 0.000 0.310 96 F C -0.352 175.442 175.800 -0.010 0.000 1.082 96 F CA -1.013 57.002 58.000 0.026 0.000 0.929 96 F CB 1.559 40.564 39.000 0.008 0.000 1.254 96 F HN 0.459 nan 8.300 nan 0.000 0.455 97 L N 2.773 124.081 121.223 0.142 0.000 2.326 97 L HA 0.429 4.747 4.340 -0.037 0.000 0.278 97 L C -0.623 176.259 176.870 0.020 0.000 1.092 97 L CA 0.268 55.148 54.840 0.066 0.000 0.810 97 L CB 0.672 42.757 42.059 0.043 0.000 1.153 97 L HN 0.581 nan 8.230 nan 0.000 0.439 98 Q N 3.231 123.045 119.800 0.023 0.000 2.399 98 Q HA 0.413 4.731 4.340 -0.037 0.000 0.276 98 Q C -1.355 174.699 176.000 0.090 0.000 1.098 98 Q CA -0.804 54.984 55.803 -0.026 0.000 0.827 98 Q CB 2.118 30.862 28.738 0.011 0.000 1.386 98 Q HN 0.678 nan 8.270 nan 0.000 0.443 99 H N 0.562 119.631 119.070 -0.003 0.000 2.476 99 H HA 0.231 4.767 4.556 -0.034 0.000 0.328 99 H C -0.130 175.197 175.328 -0.003 0.000 1.073 99 H CA -0.435 55.608 56.048 -0.008 0.000 1.229 99 H CB 1.180 30.928 29.762 -0.022 0.000 1.432 99 H HN 0.633 nan 8.280 nan 0.000 0.477 100 N N 1.486 120.258 118.700 0.120 0.000 2.368 100 N HA 0.065 4.783 4.740 -0.037 0.000 0.178 100 N C -0.495 175.049 175.510 0.058 0.000 1.076 100 N CA 0.369 53.462 53.050 0.071 0.000 0.889 100 N CB 0.814 39.331 38.487 0.049 0.000 1.040 100 N HN 0.380 nan 8.380 nan 0.000 0.463 101 K N -0.033 120.394 120.400 0.045 0.000 2.523 101 K HA 0.541 4.839 4.320 -0.037 0.000 0.257 101 K C -1.648 174.956 176.600 0.006 0.000 0.932 101 K CA -0.638 55.668 56.287 0.031 0.000 0.812 101 K CB 2.491 35.002 32.500 0.020 0.000 1.326 101 K HN -0.067 nan 8.250 nan 0.000 0.433 102 c N 0.817 119.428 118.600 0.017 0.000 2.802 102 c HA 0.604 5.152 4.570 -0.037 0.000 0.307 102 c C -0.701 173.396 174.090 0.011 0.000 1.222 102 c CA -0.761 55.560 56.329 -0.013 0.000 1.580 102 c CB 1.698 44.198 42.510 -0.016 0.000 2.119 102 c HN 0.933 nan 8.230 nan 0.000 0.479 103 E N -0.092 120.101 120.200 -0.011 0.000 2.356 103 E HA 0.501 4.829 4.350 -0.037 0.000 0.275 103 E C -1.456 175.136 176.600 -0.012 0.000 0.904 103 E CA -0.415 55.997 56.400 0.020 0.000 0.757 103 E CB 1.483 31.198 29.700 0.025 0.000 1.232 103 E HN 0.793 nan 8.360 nan 0.000 0.442 104 c N 3.253 121.858 118.600 0.009 0.000 2.482 104 c HA 0.473 5.021 4.570 -0.037 0.000 0.378 104 c C 0.054 174.147 174.090 0.005 0.000 1.284 104 c CA -0.216 56.100 56.329 -0.023 0.000 1.826 104 c CB -1.068 41.433 42.510 -0.014 0.000 2.473 104 c HN 0.520 nan 8.230 nan 0.000 0.562 105 R N 3.088 123.580 120.500 -0.012 0.000 2.725 105 R HA 0.417 4.735 4.340 -0.037 0.000 0.277 105 R C -2.926 173.370 176.300 -0.007 0.000 0.987 105 R CA -1.699 54.399 56.100 -0.005 0.000 0.901 105 R CB 1.515 31.808 30.300 -0.013 0.000 1.207 105 R HN 0.330 nan 8.270 nan 0.000 0.463 106 P HA -0.053 nan 4.420 nan 0.000 0.264 106 P C -0.817 176.480 177.300 -0.006 0.000 1.183 106 P CA 0.274 63.374 63.100 -0.000 0.000 0.763 106 P CB 0.459 32.161 31.700 0.003 0.000 0.807 107 K N 1.925 122.321 120.400 -0.006 0.000 2.355 107 K HA 0.478 4.776 4.320 -0.037 0.000 0.270 107 K C 0.843 177.438 176.600 -0.007 0.000 1.003 107 K CA 0.005 56.287 56.287 -0.009 0.000 0.957 107 K CB 0.248 32.743 32.500 -0.008 0.000 0.939 107 K HN 0.366 nan 8.250 nan 0.000 0.482 108 K N 1.084 121.478 120.400 -0.009 0.000 2.082 108 K HA 0.502 4.800 4.320 -0.037 0.000 0.246 108 K C -0.159 176.437 176.600 -0.007 0.000 1.061 108 K CA 0.168 56.451 56.287 -0.007 0.000 0.952 108 K CB -0.495 31.999 32.500 -0.009 0.000 1.513 108 K HN 0.751 nan 8.250 nan 0.000 0.631 109 D N 0.000 120.396 120.400 -0.007 0.000 6.856 109 D HA 0.000 4.618 4.640 -0.037 0.000 0.175 109 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 109 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 109 D HN 0.000 nan 8.370 nan 0.000 0.683