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 1vpp_1_W DATA FIRST_RESID 13 DATA SEQUENCE EVVKFMDVYQ RSYcHPIETL VDIFXXXXXX IEYIFKPSCV PLMRcGGCcN DATA SEQUENCE DEGLEcVPTE ESNITMQIMR IKPHQGQHIG EMSFLQHNKc EcRPKK 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 0.000 176.610 176.600 0.017 0.000 1.382 13 E CA 0.000 56.408 56.400 0.014 0.000 0.976 13 E CB 0.000 29.707 29.700 0.012 0.000 0.812 14 V N 2.281 122.207 119.914 0.021 0.000 2.733 14 V HA 0.505 4.631 4.120 0.010 0.000 0.306 14 V C -0.521 175.591 176.094 0.031 0.000 1.084 14 V CA -0.998 61.318 62.300 0.027 0.000 0.905 14 V CB 1.760 33.602 31.823 0.031 0.000 1.010 14 V HN 0.292 nan 8.190 nan 0.000 0.424 15 V N 4.852 124.786 119.914 0.034 0.000 2.555 15 V HA 0.307 4.433 4.120 0.010 0.000 0.286 15 V C 0.455 176.580 176.094 0.053 0.000 1.044 15 V CA -0.680 61.640 62.300 0.034 0.000 1.026 15 V CB 0.987 32.826 31.823 0.027 0.000 0.981 15 V HN 0.732 nan 8.190 nan 0.000 0.480 16 K N 3.148 123.579 120.400 0.052 0.000 2.202 16 K HA 0.184 4.511 4.320 0.010 0.000 0.264 16 K C 0.760 177.429 176.600 0.115 0.000 1.010 16 K CA -0.479 55.858 56.287 0.085 0.000 0.940 16 K CB 0.461 33.001 32.500 0.067 0.000 0.983 16 K HN 0.553 nan 8.250 nan 0.000 0.475 17 F N 2.407 122.373 119.950 0.026 0.000 2.063 17 F HA -0.318 4.212 4.527 0.006 0.000 0.298 17 F C 2.255 178.091 175.800 0.061 0.000 1.109 17 F CA 2.090 60.115 58.000 0.041 0.000 1.212 17 F CB -0.131 38.877 39.000 0.014 0.000 0.973 17 F HN 0.636 nan 8.300 nan 0.000 0.480 18 M N 0.042 119.632 119.600 -0.016 0.000 2.106 18 M HA -0.259 4.227 4.480 0.010 0.000 0.259 18 M C 1.695 177.940 176.300 -0.093 0.000 1.068 18 M CA 2.389 57.625 55.300 -0.106 0.000 1.100 18 M CB -0.470 32.131 32.600 0.000 0.000 1.351 18 M HN 0.111 nan 8.290 nan 0.000 0.404 19 D N -0.299 120.073 120.400 -0.047 0.000 2.117 19 D HA -0.115 4.531 4.640 0.010 0.000 0.198 19 D C 2.075 178.344 176.300 -0.052 0.000 0.982 19 D CA 1.479 55.458 54.000 -0.035 0.000 0.828 19 D CB -0.391 40.402 40.800 -0.012 0.000 0.967 19 D HN 0.317 nan 8.370 nan 0.000 0.464 20 V N 0.778 120.650 119.914 -0.070 0.000 2.343 20 V HA -0.271 3.855 4.120 0.010 0.000 0.247 20 V C 2.260 178.294 176.094 -0.100 0.000 1.051 20 V CA 1.391 63.651 62.300 -0.067 0.000 1.036 20 V CB -0.801 30.997 31.823 -0.042 0.000 0.654 20 V HN 0.159 nan 8.190 nan 0.000 0.451 21 Y N 0.960 121.036 120.300 -0.372 0.000 2.145 21 Y HA -0.246 4.308 4.550 0.007 0.000 0.286 21 Y C 2.715 178.522 175.900 -0.156 0.000 1.145 21 Y CA 2.051 59.937 58.100 -0.357 0.000 1.148 21 Y CB -0.214 37.820 38.460 -0.710 0.000 0.981 21 Y HN 0.247 nan 8.280 nan 0.000 0.507 22 Q N -0.245 119.561 119.800 0.011 0.000 2.046 22 Q HA -0.164 4.182 4.340 0.010 0.000 0.200 22 Q C 2.297 178.240 176.000 -0.096 0.000 0.975 22 Q CA 1.584 57.364 55.803 -0.038 0.000 0.836 22 Q CB -0.178 28.552 28.738 -0.014 0.000 0.896 22 Q HN 0.486 nan 8.270 nan 0.000 0.428 23 R N 0.350 120.799 120.500 -0.085 0.000 2.189 23 R HA -0.060 4.286 4.340 0.010 0.000 0.223 23 R C 2.422 178.699 176.300 -0.039 0.000 1.092 23 R CA 1.378 57.420 56.100 -0.097 0.000 0.989 23 R CB -0.040 30.231 30.300 -0.048 0.000 0.876 23 R HN 0.216 nan 8.270 nan 0.000 0.457 24 S N -0.958 114.724 115.700 -0.031 0.000 2.501 24 S HA -0.037 4.439 4.470 0.010 0.000 0.220 24 S C 0.522 175.130 174.600 0.013 0.000 0.997 24 S CA -0.417 57.784 58.200 0.003 0.000 0.919 24 S CB -0.154 63.020 63.200 -0.043 0.000 0.778 24 S HN 0.255 nan 8.310 nan 0.000 0.523 25 Y N 2.440 122.659 120.300 -0.135 0.000 2.610 25 Y HA 0.192 4.747 4.550 0.008 0.000 0.332 25 Y C 0.936 176.882 175.900 0.076 0.000 1.201 25 Y CA -0.883 57.142 58.100 -0.124 0.000 1.465 25 Y CB 0.173 38.493 38.460 -0.233 0.000 1.283 25 Y HN 0.371 nan 8.280 nan 0.000 0.563 26 c N 9.696 128.042 118.600 -0.424 0.000 1.694 26 c HA -0.024 4.552 4.570 0.010 0.000 0.433 26 c C -0.116 174.065 174.090 0.152 0.000 1.519 26 c CA 0.964 57.165 56.329 -0.213 0.000 1.542 26 c CB -2.593 39.651 42.510 -0.443 0.000 2.847 26 c HN 0.990 nan 8.230 nan 0.000 0.589 27 H N 3.306 122.363 119.070 -0.021 0.000 2.917 27 H HA 0.478 5.039 4.556 0.009 0.000 0.299 27 H C -3.462 171.879 175.328 0.021 0.000 1.418 27 H CA -1.821 54.244 56.048 0.027 0.000 1.138 27 H CB 0.494 30.287 29.762 0.051 0.000 1.830 27 H HN 0.241 nan 8.280 nan 0.000 0.514 28 P HA 0.334 nan 4.420 nan 0.000 0.276 28 P C -0.416 176.767 177.300 -0.195 0.000 1.253 28 P CA 0.036 63.084 63.100 -0.086 0.000 0.766 28 P CB 0.478 32.200 31.700 0.037 0.000 0.845 29 I N 1.302 121.728 120.570 -0.240 0.000 2.608 29 I HA 0.307 4.483 4.170 0.010 0.000 0.295 29 I C 0.007 176.061 176.117 -0.105 0.000 1.049 29 I CA -1.281 59.909 61.300 -0.183 0.000 1.063 29 I CB 1.970 39.800 38.000 -0.283 0.000 1.248 29 I HN 0.199 nan 8.210 nan 0.000 0.424 30 E N 4.449 124.613 120.200 -0.060 0.000 2.366 30 E HA 0.185 4.541 4.350 0.010 0.000 0.266 30 E C -1.281 175.272 176.600 -0.078 0.000 1.015 30 E CA 0.238 56.599 56.400 -0.065 0.000 0.906 30 E CB 0.616 30.291 29.700 -0.043 0.000 0.979 30 E HN 0.583 nan 8.360 nan 0.000 0.443 31 T N 5.283 119.778 114.554 -0.100 0.000 2.881 31 T HA 0.309 4.665 4.350 0.010 0.000 0.290 31 T C -0.404 174.225 174.700 -0.117 0.000 1.000 31 T CA -0.690 61.348 62.100 -0.104 0.000 0.978 31 T CB 0.705 69.501 68.868 -0.120 0.000 0.997 31 T HN 0.402 nan 8.240 nan 0.000 0.443 32 L N 3.378 124.538 121.223 -0.104 0.000 2.282 32 L HA 0.480 4.826 4.340 0.010 0.000 0.287 32 L C -0.472 176.321 176.870 -0.127 0.000 1.075 32 L CA -0.780 53.990 54.840 -0.116 0.000 0.839 32 L CB 0.570 42.577 42.059 -0.087 0.000 1.219 32 L HN 0.341 nan 8.230 nan 0.000 0.434 33 V N 2.220 122.031 119.914 -0.171 0.000 2.370 33 V HA 0.201 4.327 4.120 0.010 0.000 0.283 33 V C 0.069 176.054 176.094 -0.181 0.000 1.023 33 V CA -0.930 61.271 62.300 -0.165 0.000 0.857 33 V CB 1.681 33.392 31.823 -0.187 0.000 0.985 33 V HN 0.553 nan 8.190 nan 0.000 0.443 34 D N 3.313 123.636 120.400 -0.129 0.000 2.472 34 D HA 0.105 4.751 4.640 0.010 0.000 0.237 34 D C 1.247 177.423 176.300 -0.206 0.000 1.141 34 D CA 0.283 54.208 54.000 -0.126 0.000 0.875 34 D CB 1.352 42.118 40.800 -0.057 0.000 1.192 34 D HN 0.384 nan 8.370 nan 0.000 0.450 35 I N 1.053 121.444 120.570 -0.299 0.000 2.202 35 I HA -0.198 3.978 4.170 0.010 0.000 0.242 35 I C 0.740 176.322 176.117 -0.891 0.000 1.091 35 I CA 1.189 62.137 61.300 -0.586 0.000 1.368 35 I CB -0.030 37.532 38.000 -0.730 0.000 1.058 35 I HN 0.202 nan 8.210 nan 0.000 0.410 44 E N 1.229 121.336 120.200 -0.155 0.000 2.102 44 E HA 0.131 4.487 4.350 0.010 0.000 0.190 44 E C -0.213 176.145 176.600 -0.404 0.000 0.971 44 E CA 0.839 57.035 56.400 -0.340 0.000 0.821 44 E CB 0.413 29.783 29.700 -0.551 0.000 0.777 44 E HN 0.434 nan 8.360 nan 0.000 0.460 45 Y N -0.376 119.897 120.300 -0.045 0.000 2.562 45 Y HA 0.501 5.057 4.550 0.010 0.000 0.343 45 Y C -0.258 175.590 175.900 -0.086 0.000 1.025 45 Y CA -0.935 57.090 58.100 -0.125 0.000 1.082 45 Y CB 1.446 39.756 38.460 -0.248 0.000 1.264 45 Y HN -0.115 nan 8.280 nan 0.000 0.478 46 I N 2.252 122.829 120.570 0.012 0.000 2.509 46 I HA 0.330 4.506 4.170 0.010 0.000 0.293 46 I C -1.198 174.841 176.117 -0.130 0.000 1.020 46 I CA -0.658 60.669 61.300 0.045 0.000 1.088 46 I CB 1.305 39.322 38.000 0.028 0.000 1.267 46 I HN 0.354 nan 8.210 nan 0.000 0.430 47 F N 5.029 125.074 119.950 0.158 0.000 2.385 47 F HA 0.477 5.010 4.527 0.010 0.000 0.336 47 F C 0.342 176.198 175.800 0.093 0.000 1.100 47 F CA -0.389 57.699 58.000 0.146 0.000 1.116 47 F CB 1.048 40.190 39.000 0.237 0.000 1.166 47 F HN 0.257 nan 8.300 nan 0.000 0.511 48 K N 5.228 125.730 120.400 0.170 0.000 2.507 48 K HA 0.428 4.755 4.320 0.010 0.000 0.251 48 K C -2.891 173.765 176.600 0.095 0.000 0.943 48 K CA -2.054 54.297 56.287 0.107 0.000 0.794 48 K CB 1.983 34.512 32.500 0.048 0.000 1.188 48 K HN 0.225 nan 8.250 nan 0.000 0.428 49 P HA -0.003 nan 4.420 nan 0.000 0.273 49 P C 0.113 177.461 177.300 0.080 0.000 1.250 49 P CA -0.167 62.962 63.100 0.049 0.000 0.793 49 P CB 0.840 32.542 31.700 0.003 0.000 1.011 50 S N -1.628 114.110 115.700 0.063 0.000 2.575 50 S HA 0.151 4.627 4.470 0.010 0.000 0.215 50 S C 0.838 175.424 174.600 -0.023 0.000 0.966 50 S CA -0.222 58.026 58.200 0.079 0.000 0.911 50 S CB -1.294 61.969 63.200 0.106 0.000 0.780 50 S HN 0.727 nan 8.310 nan 0.000 0.514 51 C N 0.236 119.495 119.300 -0.068 0.000 2.994 51 C HA 0.943 5.410 4.460 0.010 0.000 0.305 51 C C -0.552 174.317 174.990 -0.202 0.000 1.251 51 C CA -0.724 58.208 59.018 -0.144 0.000 1.478 51 C CB 1.163 28.841 27.740 -0.104 0.000 1.922 51 C HN 0.513 nan 8.230 nan 0.000 0.472 52 V N -1.819 117.906 119.914 -0.316 0.000 3.001 52 V HA 0.913 5.039 4.120 0.010 0.000 0.314 52 V C -2.872 173.045 176.094 -0.294 0.000 1.099 52 V CA -2.024 60.052 62.300 -0.373 0.000 0.989 52 V CB 1.975 33.346 31.823 -0.753 0.000 1.040 52 V HN 0.903 nan 8.190 nan 0.000 0.434 53 P HA 0.554 nan 4.420 nan 0.000 0.291 53 P C -1.195 176.006 177.300 -0.166 0.000 1.340 53 P CA -0.131 62.871 63.100 -0.163 0.000 0.799 53 P CB 0.980 32.614 31.700 -0.110 0.000 0.917 54 L N 3.586 124.710 121.223 -0.166 0.000 2.388 54 L HA 0.521 4.867 4.340 0.010 0.000 0.264 54 L C 0.448 177.237 176.870 -0.135 0.000 0.998 54 L CA -1.265 53.484 54.840 -0.152 0.000 0.817 54 L CB 2.150 44.095 42.059 -0.191 0.000 1.338 54 L HN 0.153 nan 8.230 nan 0.000 0.414 55 M N 3.283 122.819 119.600 -0.107 0.000 2.194 55 M HA 0.275 4.761 4.480 0.010 0.000 0.347 55 M C -0.398 175.803 176.300 -0.165 0.000 1.439 55 M CA 0.306 55.552 55.300 -0.090 0.000 1.131 55 M CB 0.020 32.603 32.600 -0.028 0.000 1.733 55 M HN 0.373 nan 8.290 nan 0.000 0.467 56 R N 1.669 122.067 120.500 -0.169 0.000 2.628 56 R HA 0.408 4.754 4.340 0.010 0.000 0.288 56 R C -1.087 175.216 176.300 0.004 0.000 0.980 56 R CA -0.541 55.419 56.100 -0.233 0.000 0.891 56 R CB 1.723 31.871 30.300 -0.254 0.000 1.188 56 R HN 0.672 nan 8.270 nan 0.000 0.450 57 c N 1.781 120.584 118.600 0.339 0.000 2.634 57 c HA 0.547 5.123 4.570 0.010 0.000 0.418 57 c C 1.240 175.311 174.090 -0.031 0.000 1.373 57 c CA 0.350 56.732 56.329 0.089 0.000 1.756 57 c CB -0.260 42.285 42.510 0.057 0.000 2.589 57 c HN 0.872 nan 8.230 nan 0.000 0.602 58 G N 1.101 109.815 108.800 -0.143 0.000 2.663 58 G HA2 0.789 4.755 3.960 0.010 0.000 0.299 58 G HA3 0.789 4.755 3.960 0.010 0.000 0.299 58 G C -0.445 174.358 174.900 -0.161 0.000 1.372 58 G CA 0.470 45.486 45.100 -0.141 0.000 0.781 58 G HN 1.652 nan 8.290 nan 0.000 0.491 59 G N -2.031 106.700 108.800 -0.115 0.000 2.627 59 G HA2 0.349 4.316 3.960 0.010 0.000 0.214 59 G HA3 0.349 4.316 3.960 0.010 0.000 0.214 59 G C 0.200 175.011 174.900 -0.149 0.000 1.331 59 G CA 0.259 45.304 45.100 -0.093 0.000 0.891 59 G HN 2.338 nan 8.290 nan 0.000 0.539 60 C N -2.095 117.082 119.300 -0.206 0.000 2.973 60 C HA 0.960 5.427 4.460 0.010 0.000 0.329 60 C C 0.800 175.530 174.990 -0.433 0.000 1.327 60 C CA -0.389 58.489 59.018 -0.232 0.000 1.632 60 C CB 1.134 28.793 27.740 -0.135 0.000 2.098 60 C HN 1.303 nan 8.230 nan 0.000 0.469 61 c N -0.127 118.294 118.600 -0.299 0.000 2.871 61 c HA 0.474 5.050 4.570 0.010 0.000 0.351 61 c C 1.642 175.688 174.090 -0.073 0.000 1.338 61 c CA -0.430 55.718 56.329 -0.303 0.000 1.686 61 c CB 1.073 43.474 42.510 -0.181 0.000 2.135 61 c HN 1.032 nan 8.230 nan 0.000 0.476 62 N N 0.450 119.188 118.700 0.062 0.000 2.459 62 N HA -0.027 4.720 4.740 0.010 0.000 0.181 62 N C -0.670 174.889 175.510 0.081 0.000 1.046 62 N CA 0.909 54.031 53.050 0.120 0.000 0.904 62 N CB 0.042 38.641 38.487 0.187 0.000 0.964 62 N HN 0.832 nan 8.380 nan 0.000 0.444 63 D N -1.996 118.430 120.400 0.044 0.000 2.602 63 D HA 0.157 4.803 4.640 0.010 0.000 0.236 63 D C -0.095 176.213 176.300 0.013 0.000 1.209 63 D CA -0.706 53.316 54.000 0.036 0.000 0.831 63 D CB 0.875 41.701 40.800 0.042 0.000 1.478 63 D HN -0.295 nan 8.370 nan 0.000 0.438 64 E N 0.609 120.816 120.200 0.012 0.000 2.472 64 E HA -0.007 4.349 4.350 0.010 0.000 0.200 64 E C 1.688 178.287 176.600 -0.002 0.000 1.046 64 E CA 0.825 57.225 56.400 0.001 0.000 0.871 64 E CB -0.100 29.603 29.700 0.005 0.000 0.806 64 E HN 0.692 nan 8.360 nan 0.000 0.533 65 G N 0.280 109.082 108.800 0.003 0.000 2.920 65 G HA2 0.104 4.071 3.960 0.010 0.000 0.208 65 G HA3 0.104 4.071 3.960 0.010 0.000 0.208 65 G C 0.682 175.579 174.900 -0.004 0.000 1.159 65 G CA -0.072 45.028 45.100 0.001 0.000 0.784 65 G HN 0.030 nan 8.290 nan 0.000 0.535 66 L N 0.399 121.616 121.223 -0.010 0.000 2.342 66 L HA 0.599 4.945 4.340 0.010 0.000 0.271 66 L C -0.408 176.436 176.870 -0.042 0.000 1.008 66 L CA -0.996 53.832 54.840 -0.020 0.000 0.818 66 L CB 2.196 44.246 42.059 -0.015 0.000 1.296 66 L HN 0.277 nan 8.230 nan 0.000 0.427 67 E N 0.499 120.669 120.200 -0.050 0.000 2.369 67 E HA 0.383 4.739 4.350 0.010 0.000 0.270 67 E C -1.546 175.005 176.600 -0.082 0.000 0.909 67 E CA -0.899 55.462 56.400 -0.065 0.000 0.775 67 E CB 2.151 31.822 29.700 -0.047 0.000 1.270 67 E HN 0.463 nan 8.360 nan 0.000 0.445 68 c N 2.697 121.236 118.600 -0.100 0.000 2.303 68 c HA 0.615 5.191 4.570 0.010 0.000 0.341 68 c C 0.007 174.045 174.090 -0.086 0.000 1.244 68 c CA -0.068 56.194 56.329 -0.112 0.000 1.765 68 c CB -1.019 41.406 42.510 -0.141 0.000 2.379 68 c HN 0.508 nan 8.230 nan 0.000 0.530 69 V N 4.785 124.648 119.914 -0.085 0.000 3.001 69 V HA 0.809 4.935 4.120 0.010 0.000 0.314 69 V C -2.696 173.310 176.094 -0.147 0.000 1.099 69 V CA -2.292 59.946 62.300 -0.104 0.000 0.989 69 V CB 1.815 33.589 31.823 -0.083 0.000 1.040 69 V HN 0.707 nan 8.190 nan 0.000 0.434 70 P HA 0.302 nan 4.420 nan 0.000 0.276 70 P C 0.301 177.490 177.300 -0.184 0.000 1.230 70 P CA 0.203 63.096 63.100 -0.344 0.000 0.776 70 P CB 1.364 32.595 31.700 -0.782 0.000 0.888 71 T N -1.591 112.892 114.554 -0.119 0.000 2.958 71 T HA 0.243 4.599 4.350 0.010 0.000 0.256 71 T C 0.270 174.943 174.700 -0.045 0.000 0.983 71 T CA 0.064 62.125 62.100 -0.066 0.000 0.924 71 T CB 0.251 69.098 68.868 -0.035 0.000 1.136 71 T HN 0.360 nan 8.240 nan 0.000 0.506 72 E N 0.596 120.771 120.200 -0.042 0.000 2.290 72 E HA 0.484 4.840 4.350 0.010 0.000 0.274 72 E C -1.415 175.187 176.600 0.004 0.000 0.889 72 E CA -0.458 55.935 56.400 -0.012 0.000 0.760 72 E CB 2.601 32.303 29.700 0.003 0.000 1.206 72 E HN 0.411 nan 8.360 nan 0.000 0.419 73 E N 0.747 120.959 120.200 0.019 0.000 2.393 73 E HA 0.605 4.962 4.350 0.010 0.000 0.273 73 E C -1.103 175.524 176.600 0.046 0.000 0.918 73 E CA -0.721 55.713 56.400 0.057 0.000 0.773 73 E CB 2.258 31.999 29.700 0.068 0.000 1.275 73 E HN 0.511 nan 8.360 nan 0.000 0.451 74 S N 0.930 116.663 115.700 0.056 0.000 2.643 74 S HA 0.491 4.968 4.470 0.010 0.000 0.270 74 S C -1.190 173.434 174.600 0.040 0.000 1.166 74 S CA -1.112 57.111 58.200 0.038 0.000 0.815 74 S CB 1.285 64.504 63.200 0.031 0.000 1.139 74 S HN 0.440 nan 8.310 nan 0.000 0.472 75 N N 0.024 118.740 118.700 0.028 0.000 2.384 75 N HA 0.635 5.381 4.740 0.010 0.000 0.301 75 N C -1.417 174.114 175.510 0.035 0.000 1.133 75 N CA -0.525 52.541 53.050 0.028 0.000 0.853 75 N CB 2.237 40.724 38.487 0.001 0.000 1.241 75 N HN 0.734 nan 8.380 nan 0.000 0.502 76 I N 0.275 120.881 120.570 0.060 0.000 2.582 76 I HA 0.281 4.457 4.170 0.010 0.000 0.292 76 I C -0.789 175.383 176.117 0.093 0.000 1.066 76 I CA -0.340 61.003 61.300 0.071 0.000 1.053 76 I CB 1.951 40.000 38.000 0.081 0.000 1.241 76 I HN 0.334 nan 8.210 nan 0.000 0.421 77 T N 8.163 122.754 114.554 0.063 0.000 2.829 77 T HA 0.594 4.950 4.350 0.010 0.000 0.282 77 T C -0.351 174.409 174.700 0.101 0.000 0.990 77 T CA -0.427 61.704 62.100 0.053 0.000 1.028 77 T CB 1.121 69.997 68.868 0.013 0.000 0.951 77 T HN 0.459 nan 8.240 nan 0.000 0.460 78 M N 2.207 121.899 119.600 0.154 0.000 2.518 78 M HA 0.344 4.830 4.480 0.010 0.000 0.300 78 M C -0.507 175.878 176.300 0.142 0.000 1.175 78 M CA -0.868 54.532 55.300 0.166 0.000 0.890 78 M CB 2.702 35.450 32.600 0.246 0.000 1.710 78 M HN 0.444 nan 8.290 nan 0.000 0.453 79 Q N 2.666 122.525 119.800 0.097 0.000 2.304 79 Q HA 0.493 4.839 4.340 0.010 0.000 0.260 79 Q C -1.014 175.052 176.000 0.110 0.000 0.965 79 Q CA 0.053 55.909 55.803 0.087 0.000 0.898 79 Q CB 1.340 30.111 28.738 0.056 0.000 1.196 79 Q HN 0.399 nan 8.270 nan 0.000 0.402 80 I N 2.847 123.498 120.570 0.134 0.000 2.545 80 I HA 0.318 4.494 4.170 0.010 0.000 0.292 80 I C -0.343 175.858 176.117 0.139 0.000 1.040 80 I CA -0.795 60.608 61.300 0.172 0.000 1.068 80 I CB 1.752 39.919 38.000 0.279 0.000 1.251 80 I HN 0.687 nan 8.210 nan 0.000 0.424 81 M N 5.983 125.645 119.600 0.104 0.000 2.188 81 M HA 0.372 4.858 4.480 0.010 0.000 0.357 81 M C -0.229 176.043 176.300 -0.047 0.000 1.204 81 M CA -0.186 55.136 55.300 0.037 0.000 1.095 81 M CB 0.955 33.565 32.600 0.016 0.000 1.604 81 M HN 0.517 nan 8.290 nan 0.000 0.464 82 R N 5.465 125.870 120.500 -0.158 0.000 2.295 82 R HA 0.600 4.946 4.340 0.010 0.000 0.324 82 R C -1.763 174.387 176.300 -0.250 0.000 0.968 82 R CA -0.390 55.424 56.100 -0.477 0.000 0.837 82 R CB 0.739 30.645 30.300 -0.657 0.000 1.133 82 R HN 0.799 nan 8.270 nan 0.000 0.450 83 I N 3.946 124.387 120.570 -0.215 0.000 2.406 83 I HA 0.266 4.442 4.170 0.010 0.000 0.290 83 I C -0.202 175.944 176.117 0.049 0.000 0.999 83 I CA -0.644 60.624 61.300 -0.053 0.000 1.124 83 I CB 1.972 39.933 38.000 -0.065 0.000 1.289 83 I HN 0.403 nan 8.210 nan 0.000 0.441 84 K N 8.103 128.560 120.400 0.095 0.000 2.299 84 K HA 0.412 4.738 4.320 0.010 0.000 0.268 84 K C -2.485 174.081 176.600 -0.057 0.000 1.075 84 K CA -1.752 54.560 56.287 0.042 0.000 0.936 84 K CB 0.922 33.463 32.500 0.068 0.000 1.228 84 K HN 0.150 nan 8.250 nan 0.000 0.454 85 P HA -0.120 nan 4.420 nan 0.000 0.261 85 P C -0.892 176.197 177.300 -0.350 0.000 1.173 85 P CA 0.676 63.553 63.100 -0.370 0.000 0.760 85 P CB 0.276 31.711 31.700 -0.443 0.000 0.783 86 H N 1.092 120.167 119.070 0.007 0.000 3.141 86 H HA -0.199 4.364 4.556 0.010 0.000 0.260 86 H C 0.523 175.856 175.328 0.009 0.000 1.132 86 H CA 1.392 57.443 56.048 0.005 0.000 1.171 86 H CB -1.812 27.950 29.762 -0.000 0.000 1.274 86 H HN 0.649 nan 8.280 nan 0.000 0.329 87 Q N -0.914 118.924 119.800 0.064 0.000 2.445 87 Q HA 0.419 4.765 4.340 0.010 0.000 0.257 87 Q C 1.209 177.248 176.000 0.066 0.000 0.806 87 Q CA 0.639 56.478 55.803 0.060 0.000 0.987 87 Q CB 2.311 31.073 28.738 0.041 0.000 1.248 87 Q HN 0.392 nan 8.270 nan 0.000 0.542 88 G N 1.096 109.937 108.800 0.068 0.000 2.451 88 G HA2 0.431 4.397 3.960 0.010 0.000 0.292 88 G HA3 0.431 4.397 3.960 0.010 0.000 0.292 88 G C -2.113 172.849 174.900 0.104 0.000 1.427 88 G CA -0.669 44.494 45.100 0.105 0.000 0.792 88 G HN 0.028 nan 8.290 nan 0.000 0.498 89 Q N 0.008 119.875 119.800 0.113 0.000 2.364 89 Q HA 0.429 4.775 4.340 0.010 0.000 0.251 89 Q C -2.063 173.933 176.000 -0.006 0.000 0.927 89 Q CA -0.932 54.912 55.803 0.068 0.000 0.924 89 Q CB 1.569 30.304 28.738 -0.005 0.000 1.419 89 Q HN 0.667 nan 8.270 nan 0.000 0.427 90 H N 2.733 121.767 119.070 -0.061 0.000 2.572 90 H HA 0.441 5.003 4.556 0.010 0.000 0.359 90 H C -0.342 174.959 175.328 -0.046 0.000 1.134 90 H CA -0.945 55.074 56.048 -0.050 0.000 1.187 90 H CB 2.051 31.777 29.762 -0.061 0.000 1.597 90 H HN 0.539 nan 8.280 nan 0.000 0.524 91 I N 2.093 122.696 120.570 0.055 0.000 2.474 91 I HA 0.216 4.393 4.170 0.010 0.000 0.287 91 I C 0.919 177.075 176.117 0.067 0.000 1.048 91 I CA 0.423 61.751 61.300 0.048 0.000 1.383 91 I CB 1.031 39.046 38.000 0.025 0.000 1.412 91 I HN 0.705 nan 8.210 nan 0.000 0.531 92 G N 5.493 114.334 108.800 0.068 0.000 2.672 92 G HA2 0.553 4.519 3.960 0.010 0.000 0.292 92 G HA3 0.553 4.519 3.960 0.010 0.000 0.292 92 G C -1.233 173.705 174.900 0.064 0.000 1.375 92 G CA -0.523 44.614 45.100 0.061 0.000 0.890 92 G HN 0.536 nan 8.290 nan 0.000 0.476 93 E N 0.139 120.361 120.200 0.038 0.000 2.204 93 E HA 0.550 4.906 4.350 0.010 0.000 0.276 93 E C -0.501 176.087 176.600 -0.020 0.000 0.974 93 E CA -0.295 56.119 56.400 0.022 0.000 0.815 93 E CB 2.095 31.799 29.700 0.006 0.000 1.119 93 E HN 0.280 nan 8.360 nan 0.000 0.393 94 M N 1.262 120.826 119.600 -0.060 0.000 2.518 94 M HA 0.280 4.767 4.480 0.010 0.000 0.300 94 M C -0.683 175.344 176.300 -0.456 0.000 1.175 94 M CA -0.702 54.432 55.300 -0.276 0.000 0.890 94 M CB 2.542 34.925 32.600 -0.362 0.000 1.710 94 M HN 0.322 nan 8.290 nan 0.000 0.453 95 S N 1.636 117.006 115.700 -0.551 0.000 2.437 95 S HA 0.772 5.248 4.470 0.010 0.000 0.305 95 S C -1.423 172.790 174.600 -0.646 0.000 1.109 95 S CA -0.465 57.480 58.200 -0.425 0.000 1.099 95 S CB 0.406 63.478 63.200 -0.214 0.000 1.004 95 S HN 0.431 nan 8.310 nan 0.000 0.475 96 F N 2.779 122.698 119.950 -0.053 0.000 2.556 96 F HA 0.569 5.103 4.527 0.012 0.000 0.327 96 F C -0.077 175.690 175.800 -0.055 0.000 1.059 96 F CA -1.101 56.856 58.000 -0.071 0.000 0.953 96 F CB 1.212 40.158 39.000 -0.090 0.000 1.227 96 F HN 0.401 nan 8.300 nan 0.000 0.478 97 L N 2.599 123.903 121.223 0.136 0.000 2.349 97 L HA 0.369 4.715 4.340 0.010 0.000 0.275 97 L C -0.664 176.223 176.870 0.028 0.000 1.115 97 L CA 0.099 54.979 54.840 0.067 0.000 0.820 97 L CB 0.424 42.514 42.059 0.052 0.000 1.135 97 L HN 0.446 nan 8.230 nan 0.000 0.445 98 Q N 3.686 123.509 119.800 0.039 0.000 2.342 98 Q HA 0.342 4.688 4.340 0.010 0.000 0.267 98 Q C -1.244 174.830 176.000 0.123 0.000 1.038 98 Q CA -0.471 55.342 55.803 0.016 0.000 0.832 98 Q CB 1.830 30.588 28.738 0.032 0.000 1.323 98 Q HN 0.709 nan 8.270 nan 0.000 0.448 99 H N 2.001 121.065 119.070 -0.010 0.000 2.640 99 H HA 0.240 4.802 4.556 0.010 0.000 0.297 99 H C 0.409 175.733 175.328 -0.007 0.000 1.073 99 H CA -0.537 55.503 56.048 -0.014 0.000 1.305 99 H CB 0.961 30.705 29.762 -0.029 0.000 1.404 99 H HN 0.471 nan 8.280 nan 0.000 0.459 100 N N 2.393 121.158 118.700 0.108 0.000 2.395 100 N HA 0.001 4.747 4.740 0.010 0.000 0.175 100 N C -0.060 175.483 175.510 0.055 0.000 1.029 100 N CA 0.912 54.002 53.050 0.066 0.000 0.897 100 N CB 0.654 39.168 38.487 0.045 0.000 0.991 100 N HN 0.531 nan 8.380 nan 0.000 0.441 101 K N -0.460 119.964 120.400 0.039 0.000 2.527 101 K HA 0.497 4.823 4.320 0.010 0.000 0.260 101 K C -1.487 175.112 176.600 -0.002 0.000 0.937 101 K CA -0.539 55.766 56.287 0.029 0.000 0.826 101 K CB 2.631 35.144 32.500 0.020 0.000 1.359 101 K HN -0.104 nan 8.250 nan 0.000 0.434 102 c N 0.964 119.571 118.600 0.013 0.000 2.802 102 c HA 0.568 5.144 4.570 0.010 0.000 0.307 102 c C -0.703 173.395 174.090 0.015 0.000 1.222 102 c CA -0.843 55.477 56.329 -0.015 0.000 1.580 102 c CB 1.697 44.204 42.510 -0.005 0.000 2.119 102 c HN 0.807 nan 8.230 nan 0.000 0.479 103 E N -0.365 119.831 120.200 -0.007 0.000 2.369 103 E HA 0.452 4.809 4.350 0.010 0.000 0.270 103 E C -1.425 175.167 176.600 -0.013 0.000 0.909 103 E CA -0.481 55.931 56.400 0.021 0.000 0.775 103 E CB 1.942 31.648 29.700 0.011 0.000 1.270 103 E HN 0.669 nan 8.360 nan 0.000 0.445 104 c N 1.692 120.297 118.600 0.007 0.000 2.347 104 c HA 0.493 5.070 4.570 0.010 0.000 0.353 104 c C 0.195 174.284 174.090 -0.002 0.000 1.273 104 c CA -0.341 55.969 56.329 -0.031 0.000 1.861 104 c CB -0.648 41.847 42.510 -0.024 0.000 2.420 104 c HN 0.503 nan 8.230 nan 0.000 0.542 105 R N 2.715 123.205 120.500 -0.018 0.000 2.771 105 R HA 0.448 4.794 4.340 0.010 0.000 0.274 105 R C -2.896 173.397 176.300 -0.011 0.000 0.987 105 R CA -1.620 54.474 56.100 -0.009 0.000 0.908 105 R CB 1.739 32.030 30.300 -0.014 0.000 1.213 105 R HN 0.343 nan 8.270 nan 0.000 0.468 106 P HA -0.042 nan 4.420 nan 0.000 0.264 106 P C -0.815 176.479 177.300 -0.010 0.000 1.183 106 P CA 0.254 63.351 63.100 -0.004 0.000 0.763 106 P CB 0.460 32.160 31.700 0.000 0.000 0.807 107 K N 2.714 123.108 120.400 -0.011 0.000 2.180 107 K HA 0.413 4.740 4.320 0.010 0.000 0.251 107 K C 0.430 177.025 176.600 -0.009 0.000 1.014 107 K CA -0.079 56.201 56.287 -0.012 0.000 0.913 107 K CB 0.472 32.965 32.500 -0.012 0.000 1.008 107 K HN 0.390 nan 8.250 nan 0.000 0.490 108 K N 0.000 120.394 120.400 -0.009 0.000 2.780 108 K HA 0.000 4.326 4.320 0.010 0.000 0.191 108 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 108 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543