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 2qr0_1_J 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 0.000 176.608 176.600 0.014 0.000 1.382 13 E CA 0.000 56.406 56.400 0.011 0.000 0.976 13 E CB 0.000 29.706 29.700 0.010 0.000 0.812 14 V N 1.330 121.254 119.914 0.017 0.000 2.655 14 V HA 0.238 4.358 4.120 -0.000 0.000 0.300 14 V C 0.176 176.285 176.094 0.024 0.000 1.044 14 V CA -0.488 61.825 62.300 0.022 0.000 1.095 14 V CB 0.868 32.707 31.823 0.027 0.000 0.952 14 V HN 0.456 nan 8.190 nan 0.000 0.485 15 V N 6.016 125.945 119.914 0.026 0.000 2.498 15 V HA 0.251 4.371 4.120 -0.000 0.000 0.279 15 V C 0.578 176.697 176.094 0.042 0.000 1.048 15 V CA -0.793 61.522 62.300 0.025 0.000 0.967 15 V CB 0.800 32.633 31.823 0.016 0.000 0.988 15 V HN 0.855 nan 8.190 nan 0.000 0.473 16 K N 3.274 123.703 120.400 0.048 0.000 2.107 16 K HA 0.240 4.560 4.320 -0.000 0.000 0.251 16 K C 0.851 177.519 176.600 0.114 0.000 1.012 16 K CA -0.444 55.893 56.287 0.085 0.000 0.920 16 K CB 0.926 33.474 32.500 0.079 0.000 1.033 16 K HN 0.514 nan 8.250 nan 0.000 0.478 17 F N 1.488 121.451 119.950 0.022 0.000 2.095 17 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 17 F C 2.030 177.862 175.800 0.054 0.000 1.104 17 F CA 1.710 59.732 58.000 0.037 0.000 1.232 17 F CB -0.006 39.003 39.000 0.015 0.000 0.987 17 F HN 0.350 nan 8.300 nan 0.000 0.475 18 M N 0.269 119.961 119.600 0.153 0.000 2.279 18 M HA -0.183 4.297 4.480 -0.000 0.000 0.264 18 M C 1.603 177.885 176.300 -0.029 0.000 1.062 18 M CA 1.380 56.703 55.300 0.039 0.000 1.099 18 M CB -1.207 31.453 32.600 0.100 0.000 1.394 18 M HN 0.181 nan 8.290 nan 0.000 0.426 19 D N -0.189 120.200 120.400 -0.018 0.000 2.123 19 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 19 D C 2.232 178.500 176.300 -0.053 0.000 0.976 19 D CA 0.973 54.958 54.000 -0.024 0.000 0.831 19 D CB -0.179 40.617 40.800 -0.007 0.000 0.974 19 D HN 0.135 nan 8.370 nan 0.000 0.469 20 V N 0.591 120.454 119.914 -0.086 0.000 2.295 20 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 20 V C 2.197 178.211 176.094 -0.133 0.000 1.049 20 V CA 1.369 63.608 62.300 -0.101 0.000 1.024 20 V CB -0.664 31.096 31.823 -0.105 0.000 0.648 20 V HN 0.170 nan 8.190 nan 0.000 0.447 21 Y N 0.876 120.951 120.300 -0.375 0.000 2.097 21 Y HA -0.297 4.253 4.550 -0.000 0.000 0.282 21 Y C 2.754 178.560 175.900 -0.156 0.000 1.152 21 Y CA 2.193 60.089 58.100 -0.340 0.000 1.136 21 Y CB -0.235 37.889 38.460 -0.560 0.000 0.975 21 Y HN 0.256 nan 8.280 nan 0.000 0.498 22 Q N -0.429 119.407 119.800 0.060 0.000 2.124 22 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 22 Q C 2.240 178.190 176.000 -0.084 0.000 0.977 22 Q CA 1.609 57.424 55.803 0.019 0.000 0.850 22 Q CB -0.137 28.607 28.738 0.009 0.000 0.901 22 Q HN 0.490 nan 8.270 nan 0.000 0.429 23 R N 0.050 120.494 120.500 -0.093 0.000 2.193 23 R HA -0.020 4.320 4.340 -0.000 0.000 0.213 23 R C 1.730 177.992 176.300 -0.063 0.000 1.055 23 R CA 1.228 57.258 56.100 -0.115 0.000 0.995 23 R CB 0.202 30.468 30.300 -0.057 0.000 0.893 23 R HN 0.121 nan 8.270 nan 0.000 0.459 24 S N -1.130 114.530 115.700 -0.066 0.000 2.601 24 S HA 0.109 4.579 4.470 -0.000 0.000 0.244 24 S C -0.343 174.221 174.600 -0.061 0.000 1.001 24 S CA -0.780 57.397 58.200 -0.039 0.000 0.984 24 S CB 0.002 63.155 63.200 -0.078 0.000 0.842 24 S HN 0.183 nan 8.310 nan 0.000 0.474 25 Y N 1.618 121.796 120.300 -0.202 0.000 2.320 25 Y HA 0.442 4.992 4.550 0.000 0.000 0.324 25 Y C 0.620 176.531 175.900 0.018 0.000 1.190 25 Y CA -1.943 56.037 58.100 -0.201 0.000 1.215 25 Y CB 0.938 39.251 38.460 -0.246 0.000 1.221 25 Y HN 0.364 nan 8.280 nan 0.000 0.486 26 c N 9.390 127.570 118.600 -0.699 0.000 2.250 26 c HA 0.118 4.688 4.570 -0.000 0.000 0.405 26 c C -0.305 173.699 174.090 -0.143 0.000 1.516 26 c CA 0.420 56.490 56.329 -0.432 0.000 1.412 26 c CB -2.835 39.331 42.510 -0.572 0.000 2.534 26 c HN 0.916 nan 8.230 nan 0.000 0.621 27 H N 4.413 123.392 119.070 -0.151 0.000 3.008 27 H HA 0.666 5.222 4.556 -0.000 0.000 0.354 27 H C -3.369 171.937 175.328 -0.037 0.000 1.252 27 H CA -2.345 53.665 56.048 -0.063 0.000 1.117 27 H CB 0.817 30.572 29.762 -0.012 0.000 1.857 27 H HN 0.310 nan 8.280 nan 0.000 0.547 28 P HA 0.382 nan 4.420 nan 0.000 0.276 28 P C -0.457 176.663 177.300 -0.300 0.000 1.230 28 P CA -0.186 62.816 63.100 -0.164 0.000 0.776 28 P CB 1.079 32.771 31.700 -0.014 0.000 0.888 29 I N 0.261 120.667 120.570 -0.274 0.000 2.827 29 I HA 0.242 4.412 4.170 -0.000 0.000 0.298 29 I C -0.324 175.710 176.117 -0.137 0.000 1.235 29 I CA -1.235 59.926 61.300 -0.232 0.000 1.021 29 I CB 2.365 40.163 38.000 -0.336 0.000 1.259 29 I HN 0.227 nan 8.210 nan 0.000 0.427 30 E N 4.224 124.369 120.200 -0.092 0.000 2.383 30 E HA 0.128 4.478 4.350 -0.000 0.000 0.257 30 E C -1.191 175.350 176.600 -0.097 0.000 1.079 30 E CA 0.365 56.713 56.400 -0.087 0.000 0.934 30 E CB 0.476 30.138 29.700 -0.062 0.000 0.978 30 E HN 0.508 nan 8.360 nan 0.000 0.462 31 T N 4.824 119.307 114.554 -0.117 0.000 2.856 31 T HA 0.371 4.721 4.350 -0.000 0.000 0.283 31 T C -0.228 174.392 174.700 -0.133 0.000 1.008 31 T CA -0.675 61.354 62.100 -0.117 0.000 0.997 31 T CB 0.838 69.631 68.868 -0.125 0.000 0.992 31 T HN 0.381 nan 8.240 nan 0.000 0.454 32 L N 2.989 124.141 121.223 -0.119 0.000 2.255 32 L HA 0.492 4.832 4.340 -0.000 0.000 0.289 32 L C -0.532 176.252 176.870 -0.143 0.000 1.046 32 L CA -0.692 54.067 54.840 -0.134 0.000 0.816 32 L CB 0.850 42.846 42.059 -0.104 0.000 1.197 32 L HN 0.345 nan 8.230 nan 0.000 0.427 33 V N 2.270 122.066 119.914 -0.198 0.000 2.435 33 V HA 0.213 4.333 4.120 -0.000 0.000 0.290 33 V C 0.075 176.045 176.094 -0.207 0.000 1.030 33 V CA -0.775 61.406 62.300 -0.199 0.000 0.881 33 V CB 1.843 33.513 31.823 -0.254 0.000 0.983 33 V HN 0.574 nan 8.190 nan 0.000 0.445 34 D N 2.947 123.272 120.400 -0.125 0.000 2.390 34 D HA 0.179 4.819 4.640 -0.000 0.000 0.249 34 D C 1.111 177.352 176.300 -0.098 0.000 1.144 34 D CA 0.144 54.095 54.000 -0.082 0.000 0.880 34 D CB 1.305 42.110 40.800 0.009 0.000 1.182 34 D HN 0.450 nan 8.370 nan 0.000 0.451 35 I N 3.406 123.899 120.570 -0.129 0.000 2.286 35 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 35 I C 2.022 178.152 176.117 0.022 0.000 1.115 35 I CA 0.412 61.606 61.300 -0.177 0.000 1.392 35 I CB -0.164 37.610 38.000 -0.376 0.000 1.065 35 I HN 0.417 nan 8.210 nan 0.000 0.418 36 F N 1.463 121.412 119.950 -0.001 0.000 2.126 36 F HA -0.294 4.233 4.527 0.000 0.000 0.299 36 F C 2.715 178.543 175.800 0.047 0.000 1.096 36 F CA 1.732 59.789 58.000 0.095 0.000 1.255 36 F CB -0.994 38.080 39.000 0.124 0.000 0.997 36 F HN 0.185 nan 8.300 nan 0.000 0.479 37 Q N -0.210 119.696 119.800 0.178 0.000 2.135 37 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 37 Q C 2.023 178.046 176.000 0.039 0.000 0.981 37 Q CA 1.688 57.530 55.803 0.064 0.000 0.856 37 Q CB 0.034 28.787 28.738 0.025 0.000 0.902 37 Q HN 0.309 nan 8.270 nan 0.000 0.425 38 E N -0.503 119.700 120.200 0.006 0.000 2.076 38 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 38 E C -0.108 176.566 176.600 0.123 0.000 0.979 38 E CA 0.762 57.144 56.400 -0.031 0.000 0.807 38 E CB 0.252 29.845 29.700 -0.179 0.000 0.761 38 E HN 0.304 nan 8.360 nan 0.000 0.454 39 Y N 0.948 121.287 120.300 0.064 0.000 2.842 39 Y HA 0.243 4.793 4.550 -0.000 0.000 0.334 39 Y C -1.689 174.257 175.900 0.077 0.000 1.019 39 Y CA -3.474 54.650 58.100 0.040 0.000 1.258 39 Y CB 0.938 39.397 38.460 -0.002 0.000 1.106 39 Y HN -0.002 nan 8.280 nan 0.000 0.545 40 P HA 0.021 nan 4.420 nan 0.000 0.240 40 P C 0.286 177.557 177.300 -0.049 0.000 1.190 40 P CA 0.776 63.853 63.100 -0.038 0.000 0.781 40 P CB 0.691 32.353 31.700 -0.064 0.000 0.931 41 D N 0.133 120.541 120.400 0.013 0.000 2.277 41 D HA -0.041 4.599 4.640 -0.000 0.000 0.208 41 D C 0.556 176.865 176.300 0.016 0.000 0.962 41 D CA 0.734 54.728 54.000 -0.009 0.000 0.865 41 D CB -0.131 40.651 40.800 -0.029 0.000 0.939 41 D HN 0.265 nan 8.370 nan 0.000 0.510 42 E N 1.265 121.513 120.200 0.079 0.000 1.861 42 E HA 0.158 4.508 4.350 -0.000 0.000 0.263 42 E C 1.113 177.880 176.600 0.277 0.000 1.137 42 E CA -0.072 56.380 56.400 0.087 0.000 0.944 42 E CB 0.738 30.500 29.700 0.103 0.000 1.092 42 E HN 0.378 nan 8.360 nan 0.000 0.420 43 I N -0.085 120.610 120.570 0.208 0.000 3.790 43 I HA -0.081 4.088 4.170 -0.000 0.000 0.305 43 I C 1.887 178.173 176.117 0.281 0.000 1.253 43 I CA -0.061 61.423 61.300 0.308 0.000 1.355 43 I CB -0.261 37.816 38.000 0.129 0.000 1.137 43 I HN 0.175 nan 8.210 nan 0.000 0.435 44 E N 2.364 122.713 120.200 0.248 0.000 2.187 44 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 44 E C 0.269 177.019 176.600 0.250 0.000 1.004 44 E CA 1.298 57.856 56.400 0.263 0.000 0.813 44 E CB -0.703 29.187 29.700 0.317 0.000 0.736 44 E HN 0.557 nan 8.360 nan 0.000 0.468 45 Y N 0.339 120.567 120.300 -0.120 0.000 2.307 45 Y HA 0.391 4.941 4.550 -0.000 0.000 0.324 45 Y C 0.916 176.489 175.900 -0.544 0.000 1.238 45 Y CA -1.097 56.784 58.100 -0.366 0.000 1.280 45 Y CB 1.083 39.169 38.460 -0.624 0.000 1.248 45 Y HN -0.181 nan 8.280 nan 0.000 0.508 46 I N 2.984 123.331 120.570 -0.373 0.000 2.378 46 I HA 0.204 4.373 4.170 -0.000 0.000 0.291 46 I C -1.122 174.758 176.117 -0.395 0.000 0.992 46 I CA -0.616 60.455 61.300 -0.381 0.000 1.154 46 I CB 1.121 39.006 38.000 -0.192 0.000 1.315 46 I HN 0.398 nan 8.210 nan 0.000 0.448 47 F N 5.325 125.234 119.950 -0.067 0.000 2.420 47 F HA 0.442 4.969 4.527 -0.000 0.000 0.342 47 F C 0.441 176.213 175.800 -0.047 0.000 1.113 47 F CA -0.636 57.348 58.000 -0.027 0.000 1.059 47 F CB 1.131 40.112 39.000 -0.030 0.000 1.128 47 F HN 0.246 nan 8.300 nan 0.000 0.475 48 K N 5.399 125.897 120.400 0.164 0.000 2.413 48 K HA 0.410 4.730 4.320 -0.000 0.000 0.257 48 K C -2.736 173.907 176.600 0.073 0.000 0.946 48 K CA -2.076 54.257 56.287 0.076 0.000 0.823 48 K CB 1.870 34.391 32.500 0.034 0.000 1.109 48 K HN 0.240 nan 8.250 nan 0.000 0.427 49 P HA -0.009 nan 4.420 nan 0.000 0.272 49 P C 0.346 177.661 177.300 0.025 0.000 1.230 49 P CA -0.130 62.978 63.100 0.013 0.000 0.788 49 P CB 1.070 32.757 31.700 -0.022 0.000 0.949 50 S N -0.172 115.531 115.700 0.005 0.000 2.522 50 S HA 0.014 4.484 4.470 -0.000 0.000 0.227 50 S C 0.963 175.529 174.600 -0.057 0.000 0.986 50 S CA 0.192 58.394 58.200 0.004 0.000 0.929 50 S CB -1.155 62.031 63.200 -0.023 0.000 0.769 50 S HN 0.726 nan 8.310 nan 0.000 0.529 51 C N 0.066 119.310 119.300 -0.093 0.000 3.080 51 C HA 0.963 5.423 4.460 -0.000 0.000 0.307 51 C C -0.559 174.303 174.990 -0.214 0.000 1.311 51 C CA -0.616 58.307 59.018 -0.159 0.000 1.533 51 C CB 1.203 28.871 27.740 -0.120 0.000 1.970 51 C HN 0.618 nan 8.230 nan 0.000 0.467 52 V N -2.756 116.966 119.914 -0.321 0.000 3.007 52 V HA 0.889 5.008 4.120 -0.000 0.000 0.311 52 V C -3.020 172.888 176.094 -0.310 0.000 1.120 52 V CA -1.904 60.180 62.300 -0.360 0.000 0.980 52 V CB 1.925 33.360 31.823 -0.648 0.000 1.033 52 V HN 0.897 nan 8.190 nan 0.000 0.429 53 P HA 0.556 nan 4.420 nan 0.000 0.291 53 P C -1.072 176.114 177.300 -0.190 0.000 1.340 53 P CA -0.107 62.886 63.100 -0.178 0.000 0.799 53 P CB 1.015 32.644 31.700 -0.120 0.000 0.917 54 L N 3.327 124.429 121.223 -0.202 0.000 2.323 54 L HA 0.574 4.914 4.340 -0.000 0.000 0.265 54 L C 0.575 177.348 176.870 -0.160 0.000 1.012 54 L CA -1.259 53.468 54.840 -0.189 0.000 0.820 54 L CB 1.794 43.707 42.059 -0.244 0.000 1.334 54 L HN 0.132 nan 8.230 nan 0.000 0.427 55 M N 2.591 122.106 119.600 -0.141 0.000 2.105 55 M HA 0.408 4.888 4.480 -0.000 0.000 0.350 55 M C -0.524 175.662 176.300 -0.190 0.000 1.308 55 M CA -0.037 55.189 55.300 -0.124 0.000 1.108 55 M CB 0.476 33.036 32.600 -0.067 0.000 1.622 55 M HN 0.418 nan 8.290 nan 0.000 0.468 56 R N 1.292 121.691 120.500 -0.169 0.000 2.771 56 R HA 0.440 4.780 4.340 -0.000 0.000 0.274 56 R C -1.255 175.053 176.300 0.014 0.000 0.987 56 R CA -0.606 55.396 56.100 -0.162 0.000 0.908 56 R CB 1.825 31.997 30.300 -0.215 0.000 1.213 56 R HN 0.678 nan 8.270 nan 0.000 0.468 57 c N 2.131 120.881 118.600 0.250 0.000 2.619 57 c HA 0.493 5.063 4.570 -0.000 0.000 0.389 57 c C 1.206 175.272 174.090 -0.040 0.000 1.314 57 c CA 0.035 56.393 56.329 0.049 0.000 1.678 57 c CB -0.748 41.767 42.510 0.008 0.000 2.398 57 c HN 0.783 nan 8.230 nan 0.000 0.582 58 G N 1.786 110.510 108.800 -0.127 0.000 3.175 58 G HA2 0.839 4.799 3.960 -0.000 0.000 0.255 58 G HA3 0.839 4.799 3.960 -0.000 0.000 0.255 58 G C -0.168 174.649 174.900 -0.138 0.000 1.352 58 G CA 0.168 45.194 45.100 -0.124 0.000 1.037 58 G HN 1.467 nan 8.290 nan 0.000 0.556 59 G N -2.425 106.314 108.800 -0.102 0.000 2.756 59 G HA2 0.297 4.257 3.960 -0.000 0.000 0.678 59 G HA3 0.297 4.257 3.960 -0.000 0.000 0.678 59 G C 0.013 174.843 174.900 -0.116 0.000 1.349 59 G CA -0.172 44.878 45.100 -0.084 0.000 0.847 59 G HN 2.056 nan 8.290 nan 0.000 0.548 60 C N -1.521 117.705 119.300 -0.124 0.000 2.435 60 C HA 0.738 5.198 4.460 -0.000 0.000 0.333 60 C C 1.541 176.434 174.990 -0.163 0.000 1.202 60 C CA -0.219 58.729 59.018 -0.116 0.000 1.830 60 C CB 0.892 28.590 27.740 -0.069 0.000 2.326 60 C HN 1.101 nan 8.230 nan 0.000 0.507 61 c N 1.385 119.917 118.600 -0.113 0.000 2.696 61 c HA 0.195 4.765 4.570 -0.000 0.000 0.264 61 c C 0.681 174.828 174.090 0.095 0.000 1.288 61 c CA 0.025 56.321 56.329 -0.055 0.000 1.717 61 c CB -1.998 40.480 42.510 -0.054 0.000 1.893 61 c HN 1.014 nan 8.230 nan 0.000 0.577 62 N N 2.174 120.908 118.700 0.056 0.000 2.746 62 N HA -0.142 4.598 4.740 -0.000 0.000 0.250 62 N C -0.927 174.641 175.510 0.096 0.000 1.055 62 N CA 1.520 54.626 53.050 0.095 0.000 0.699 62 N CB -1.148 37.440 38.487 0.167 0.000 0.919 62 N HN 0.747 nan 8.380 nan 0.000 0.548 63 D N -0.713 119.722 120.400 0.060 0.000 2.625 63 D HA 0.035 4.675 4.640 -0.000 0.000 0.203 63 D C 0.276 176.594 176.300 0.030 0.000 1.230 63 D CA -0.339 53.691 54.000 0.051 0.000 0.784 63 D CB 0.836 41.670 40.800 0.058 0.000 1.936 63 D HN -0.119 nan 8.370 nan 0.000 0.522 64 E N 1.735 121.951 120.200 0.026 0.000 2.268 64 E HA -0.025 4.325 4.350 -0.000 0.000 0.195 64 E C 1.552 178.159 176.600 0.012 0.000 0.995 64 E CA 0.727 57.137 56.400 0.016 0.000 0.836 64 E CB 0.178 29.887 29.700 0.016 0.000 0.763 64 E HN 0.569 nan 8.360 nan 0.000 0.491 65 G N 0.257 109.066 108.800 0.016 0.000 3.181 65 G HA2 0.223 4.183 3.960 -0.000 0.000 0.219 65 G HA3 0.223 4.183 3.960 -0.000 0.000 0.219 65 G C 0.454 175.360 174.900 0.010 0.000 1.182 65 G CA -0.085 45.022 45.100 0.012 0.000 0.791 65 G HN -0.013 nan 8.290 nan 0.000 0.537 66 L N 0.092 121.320 121.223 0.008 0.000 2.388 66 L HA 0.563 4.903 4.340 -0.000 0.000 0.264 66 L C -0.638 176.224 176.870 -0.014 0.000 0.998 66 L CA -1.088 53.753 54.840 0.001 0.000 0.817 66 L CB 2.551 44.618 42.059 0.013 0.000 1.338 66 L HN 0.280 nan 8.230 nan 0.000 0.414 67 E N 0.424 120.608 120.200 -0.026 0.000 2.312 67 E HA 0.431 4.781 4.350 -0.000 0.000 0.267 67 E C -1.376 175.186 176.600 -0.064 0.000 0.894 67 E CA -0.884 55.490 56.400 -0.042 0.000 0.773 67 E CB 2.218 31.898 29.700 -0.034 0.000 1.241 67 E HN 0.495 nan 8.360 nan 0.000 0.432 68 c N 3.145 121.693 118.600 -0.085 0.000 2.303 68 c HA 0.630 5.199 4.570 -0.000 0.000 0.341 68 c C -0.011 174.020 174.090 -0.099 0.000 1.244 68 c CA -0.029 56.231 56.329 -0.115 0.000 1.765 68 c CB -1.234 41.187 42.510 -0.148 0.000 2.379 68 c HN 0.524 nan 8.230 nan 0.000 0.530 69 V N 4.836 124.686 119.914 -0.107 0.000 3.040 69 V HA 0.833 4.953 4.120 -0.000 0.000 0.312 69 V C -2.679 173.310 176.094 -0.175 0.000 1.115 69 V CA -2.016 60.207 62.300 -0.128 0.000 0.998 69 V CB 1.874 33.639 31.823 -0.096 0.000 1.042 69 V HN 0.706 nan 8.190 nan 0.000 0.433 70 P HA 0.408 nan 4.420 nan 0.000 0.279 70 P C 0.026 177.213 177.300 -0.189 0.000 1.252 70 P CA 0.273 63.168 63.100 -0.341 0.000 0.811 70 P CB 1.879 33.113 31.700 -0.776 0.000 1.035 71 T N -2.617 111.860 114.554 -0.129 0.000 3.174 71 T HA 0.134 4.484 4.350 -0.000 0.000 0.252 71 T C 0.356 175.027 174.700 -0.048 0.000 0.984 71 T CA 0.088 62.145 62.100 -0.070 0.000 1.113 71 T CB -0.434 68.409 68.868 -0.041 0.000 1.088 71 T HN 0.408 nan 8.240 nan 0.000 0.442 72 E N 1.700 121.880 120.200 -0.034 0.000 2.081 72 E HA 0.306 4.656 4.350 -0.000 0.000 0.281 72 E C -0.992 175.617 176.600 0.015 0.000 0.986 72 E CA -0.308 56.089 56.400 -0.005 0.000 0.796 72 E CB 0.772 30.476 29.700 0.007 0.000 1.085 72 E HN 0.484 nan 8.360 nan 0.000 0.398 73 E N 1.893 122.112 120.200 0.030 0.000 2.222 73 E HA 0.422 4.772 4.350 -0.000 0.000 0.267 73 E C -0.672 175.966 176.600 0.064 0.000 0.963 73 E CA -0.641 55.808 56.400 0.081 0.000 0.837 73 E CB 1.867 31.620 29.700 0.088 0.000 1.183 73 E HN 0.546 nan 8.360 nan 0.000 0.403 74 S N 1.562 117.306 115.700 0.072 0.000 2.705 74 S HA 0.511 4.981 4.470 -0.000 0.000 0.280 74 S C -1.036 173.592 174.600 0.046 0.000 1.174 74 S CA -1.079 57.150 58.200 0.048 0.000 0.823 74 S CB 1.410 64.633 63.200 0.038 0.000 1.162 74 S HN 0.385 nan 8.310 nan 0.000 0.487 75 N N 0.224 118.946 118.700 0.036 0.000 2.269 75 N HA 0.627 5.367 4.740 -0.000 0.000 0.304 75 N C -1.547 173.985 175.510 0.036 0.000 1.072 75 N CA -0.410 52.662 53.050 0.037 0.000 0.802 75 N CB 1.937 40.439 38.487 0.026 0.000 1.348 75 N HN 0.789 nan 8.380 nan 0.000 0.484 76 I N 0.323 120.925 120.570 0.053 0.000 2.647 76 I HA 0.387 4.557 4.170 -0.000 0.000 0.295 76 I C -0.798 175.365 176.117 0.077 0.000 1.078 76 I CA -0.316 61.019 61.300 0.059 0.000 1.048 76 I CB 1.844 39.879 38.000 0.059 0.000 1.239 76 I HN 0.282 nan 8.210 nan 0.000 0.421 77 T N 8.066 122.652 114.554 0.053 0.000 2.797 77 T HA 0.602 4.952 4.350 -0.000 0.000 0.279 77 T C -0.507 174.234 174.700 0.068 0.000 0.991 77 T CA -0.486 61.635 62.100 0.035 0.000 0.979 77 T CB 1.236 70.106 68.868 0.003 0.000 0.943 77 T HN 0.443 nan 8.240 nan 0.000 0.444 78 M N 2.351 122.010 119.600 0.098 0.000 2.464 78 M HA 0.363 4.843 4.480 -0.000 0.000 0.308 78 M C -0.338 176.012 176.300 0.084 0.000 1.127 78 M CA -0.841 54.529 55.300 0.117 0.000 0.913 78 M CB 2.558 35.285 32.600 0.211 0.000 1.689 78 M HN 0.408 nan 8.290 nan 0.000 0.445 79 Q N 3.155 122.990 119.800 0.058 0.000 2.286 79 Q HA 0.388 4.728 4.340 -0.000 0.000 0.267 79 Q C -0.973 175.062 176.000 0.059 0.000 1.028 79 Q CA 0.271 56.100 55.803 0.045 0.000 0.901 79 Q CB 0.911 29.668 28.738 0.032 0.000 1.183 79 Q HN 0.414 nan 8.270 nan 0.000 0.392 80 I N 3.232 123.840 120.570 0.063 0.000 2.498 80 I HA 0.226 4.396 4.170 -0.000 0.000 0.290 80 I C -0.179 175.983 176.117 0.075 0.000 1.032 80 I CA -1.117 60.237 61.300 0.089 0.000 1.073 80 I CB 1.587 39.666 38.000 0.131 0.000 1.251 80 I HN 0.640 nan 8.210 nan 0.000 0.426 81 M N 7.453 127.100 119.600 0.078 0.000 2.188 81 M HA 0.274 4.753 4.480 -0.000 0.000 0.354 81 M C -0.550 175.811 176.300 0.101 0.000 1.342 81 M CA 0.595 55.925 55.300 0.050 0.000 1.117 81 M CB -0.035 32.590 32.600 0.041 0.000 1.670 81 M HN 0.408 nan 8.290 nan 0.000 0.466 82 R N 6.667 127.176 120.500 0.016 0.000 2.358 82 R HA 0.534 4.874 4.340 -0.000 0.000 0.309 82 R C -1.087 175.183 176.300 -0.050 0.000 1.026 82 R CA -0.489 55.645 56.100 0.056 0.000 0.909 82 R CB 0.368 30.786 30.300 0.197 0.000 1.153 82 R HN 0.727 nan 8.270 nan 0.000 0.515 83 I N 2.287 122.795 120.570 -0.104 0.000 2.428 83 I HA 0.199 4.369 4.170 -0.000 0.000 0.289 83 I C 0.343 176.322 176.117 -0.230 0.000 1.019 83 I CA -0.321 60.905 61.300 -0.123 0.000 1.351 83 I CB 1.136 39.075 38.000 -0.102 0.000 1.412 83 I HN 0.379 nan 8.210 nan 0.000 0.513 84 K N 8.070 128.336 120.400 -0.224 0.000 2.579 84 K HA 0.386 4.706 4.320 -0.000 0.000 0.225 84 K C -2.540 173.974 176.600 -0.143 0.000 0.992 84 K CA -1.763 54.371 56.287 -0.255 0.000 1.018 84 K CB 1.114 33.394 32.500 -0.367 0.000 1.249 84 K HN 0.179 nan 8.250 nan 0.000 0.489 85 P HA -0.112 nan 4.420 nan 0.000 0.263 85 P C -0.741 176.537 177.300 -0.037 0.000 1.175 85 P CA 0.695 63.719 63.100 -0.127 0.000 0.761 85 P CB 0.230 31.888 31.700 -0.070 0.000 0.794 86 H N -0.324 118.718 119.070 -0.046 0.000 2.899 86 H HA -0.199 4.357 4.556 -0.000 0.000 0.282 86 H C 0.635 175.935 175.328 -0.047 0.000 1.198 86 H CA 1.411 57.436 56.048 -0.039 0.000 1.140 86 H CB -1.561 28.184 29.762 -0.030 0.000 1.317 86 H HN 0.588 nan 8.280 nan 0.000 0.375 87 Q N -0.845 118.953 119.800 -0.003 0.000 1.914 87 Q HA 0.463 4.803 4.340 -0.000 0.000 0.153 87 Q C 0.642 176.600 176.000 -0.070 0.000 0.517 87 Q CA 0.464 56.247 55.803 -0.034 0.000 0.790 87 Q CB 1.878 30.583 28.738 -0.055 0.000 0.992 87 Q HN 0.377 nan 8.270 nan 0.000 0.318 88 G N 0.237 108.976 108.800 -0.103 0.000 2.466 88 G HA2 0.435 4.395 3.960 -0.000 0.000 0.291 88 G HA3 0.435 4.395 3.960 -0.000 0.000 0.291 88 G C -2.041 172.809 174.900 -0.083 0.000 1.460 88 G CA -0.712 44.328 45.100 -0.100 0.000 0.791 88 G HN 0.232 nan 8.290 nan 0.000 0.505 89 Q N -0.557 119.232 119.800 -0.018 0.000 2.399 89 Q HA 0.833 5.173 4.340 -0.000 0.000 0.276 89 Q C -1.057 175.086 176.000 0.238 0.000 1.098 89 Q CA -1.213 54.650 55.803 0.101 0.000 0.827 89 Q CB 2.935 31.694 28.738 0.034 0.000 1.386 89 Q HN 0.920 nan 8.270 nan 0.000 0.443 90 H N -0.961 118.097 119.070 -0.020 0.000 3.024 90 H HA 0.338 4.894 4.556 -0.000 0.000 0.324 90 H C -1.432 173.923 175.328 0.045 0.000 1.347 90 H CA -1.228 54.826 56.048 0.011 0.000 1.182 90 H CB 0.384 30.153 29.762 0.012 0.000 1.889 90 H HN 0.598 nan 8.280 nan 0.000 0.528 91 I N 2.198 122.790 120.570 0.036 0.000 2.308 91 I HA 0.355 4.525 4.170 -0.000 0.000 0.293 91 I C 1.104 177.196 176.117 -0.042 0.000 1.078 91 I CA 0.374 61.664 61.300 -0.016 0.000 1.292 91 I CB 0.183 38.198 38.000 0.026 0.000 1.423 91 I HN 0.741 nan 8.210 nan 0.000 0.493 92 G N 5.499 114.236 108.800 -0.105 0.000 2.400 92 G HA2 0.482 4.442 3.960 -0.000 0.000 0.333 92 G HA3 0.482 4.442 3.960 -0.000 0.000 0.333 92 G C -0.523 174.377 174.900 0.001 0.000 1.143 92 G CA -0.510 44.561 45.100 -0.049 0.000 0.914 92 G HN 0.574 nan 8.290 nan 0.000 0.480 93 E N 1.246 121.452 120.200 0.009 0.000 2.152 93 E HA 0.244 4.594 4.350 -0.000 0.000 0.285 93 E C -0.175 176.404 176.600 -0.034 0.000 1.043 93 E CA 0.175 56.574 56.400 -0.001 0.000 0.839 93 E CB 1.171 30.872 29.700 0.003 0.000 1.069 93 E HN 0.313 nan 8.360 nan 0.000 0.399 94 M N 2.089 121.644 119.600 -0.075 0.000 2.294 94 M HA 0.215 4.695 4.480 -0.000 0.000 0.335 94 M C -0.093 175.951 176.300 -0.425 0.000 1.079 94 M CA -0.594 54.568 55.300 -0.229 0.000 0.982 94 M CB 2.043 34.466 32.600 -0.294 0.000 1.651 94 M HN 0.301 nan 8.290 nan 0.000 0.437 95 S N 2.668 118.140 115.700 -0.380 0.000 2.586 95 S HA 0.736 5.206 4.470 -0.000 0.000 0.274 95 S C -1.172 173.067 174.600 -0.602 0.000 1.281 95 S CA -0.308 57.704 58.200 -0.313 0.000 1.035 95 S CB 0.437 63.572 63.200 -0.110 0.000 0.962 95 S HN 0.449 nan 8.310 nan 0.000 0.512 96 F N 2.269 122.198 119.950 -0.035 0.000 2.588 96 F HA 0.500 5.027 4.527 -0.000 0.000 0.310 96 F C -0.339 175.418 175.800 -0.071 0.000 1.082 96 F CA -1.044 56.892 58.000 -0.106 0.000 0.929 96 F CB 1.539 40.437 39.000 -0.170 0.000 1.254 96 F HN 0.474 nan 8.300 nan 0.000 0.455 97 L N 2.912 124.208 121.223 0.122 0.000 2.367 97 L HA 0.379 4.719 4.340 -0.000 0.000 0.275 97 L C -0.488 176.362 176.870 -0.033 0.000 1.129 97 L CA 0.426 55.296 54.840 0.049 0.000 0.839 97 L CB 0.485 42.573 42.059 0.050 0.000 1.133 97 L HN 0.618 nan 8.230 nan 0.000 0.453 98 Q N 3.086 122.874 119.800 -0.020 0.000 2.416 98 Q HA 0.433 4.773 4.340 -0.000 0.000 0.279 98 Q C -1.381 174.640 176.000 0.035 0.000 1.101 98 Q CA -0.843 54.909 55.803 -0.085 0.000 0.830 98 Q CB 2.104 30.825 28.738 -0.028 0.000 1.402 98 Q HN 0.681 nan 8.270 nan 0.000 0.445 99 H N 0.653 119.709 119.070 -0.023 0.000 2.481 99 H HA 0.291 4.846 4.556 -0.000 0.000 0.333 99 H C -0.037 175.278 175.328 -0.022 0.000 1.066 99 H CA -0.778 55.255 56.048 -0.026 0.000 1.209 99 H CB 1.264 31.001 29.762 -0.042 0.000 1.445 99 H HN 0.503 nan 8.280 nan 0.000 0.488 100 N N 1.535 120.301 118.700 0.109 0.000 2.414 100 N HA 0.056 4.796 4.740 -0.000 0.000 0.177 100 N C -0.265 175.271 175.510 0.044 0.000 1.062 100 N CA 0.581 53.666 53.050 0.059 0.000 0.890 100 N CB 0.861 39.374 38.487 0.043 0.000 1.070 100 N HN 0.487 nan 8.380 nan 0.000 0.454 101 K N -0.088 120.329 120.400 0.028 0.000 2.525 101 K HA 0.452 4.772 4.320 -0.000 0.000 0.254 101 K C -1.532 175.053 176.600 -0.024 0.000 0.934 101 K CA -0.468 55.827 56.287 0.013 0.000 0.802 101 K CB 2.040 34.547 32.500 0.012 0.000 1.295 101 K HN -0.081 nan 8.250 nan 0.000 0.433 102 c N 1.371 119.958 118.600 -0.021 0.000 2.562 102 c HA 0.635 5.205 4.570 -0.000 0.000 0.332 102 c C -0.459 173.602 174.090 -0.048 0.000 1.201 102 c CA -0.709 55.583 56.329 -0.063 0.000 1.803 102 c CB 1.403 43.867 42.510 -0.076 0.000 2.328 102 c HN 0.842 nan 8.230 nan 0.000 0.500 103 E N -0.458 119.700 120.200 -0.070 0.000 2.390 103 E HA 0.415 4.765 4.350 -0.000 0.000 0.277 103 E C -1.586 174.972 176.600 -0.069 0.000 0.939 103 E CA -0.445 55.928 56.400 -0.045 0.000 0.769 103 E CB 1.773 31.462 29.700 -0.019 0.000 1.251 103 E HN 0.762 nan 8.360 nan 0.000 0.450 104 c N 2.960 121.530 118.600 -0.049 0.000 2.415 104 c HA 0.547 5.117 4.570 -0.000 0.000 0.369 104 c C 0.090 174.172 174.090 -0.014 0.000 1.279 104 c CA -0.430 55.871 56.329 -0.047 0.000 1.886 104 c CB -0.568 41.933 42.510 -0.015 0.000 2.468 104 c HN 0.446 nan 8.230 nan 0.000 0.553 105 R N 2.615 123.101 120.500 -0.023 0.000 2.836 105 R HA 0.521 4.861 4.340 -0.000 0.000 0.269 105 R C -2.999 173.295 176.300 -0.010 0.000 1.010 105 R CA -1.693 54.399 56.100 -0.014 0.000 0.930 105 R CB 1.677 31.963 30.300 -0.024 0.000 1.218 105 R HN 0.313 nan 8.270 nan 0.000 0.473 106 P HA 0.192 nan 4.420 nan 0.000 0.275 106 P C -0.856 176.440 177.300 -0.007 0.000 1.228 106 P CA -0.357 62.742 63.100 -0.002 0.000 0.786 106 P CB 0.583 32.284 31.700 0.002 0.000 0.927 107 K N 2.576 122.973 120.400 -0.005 0.000 2.349 107 K HA 0.142 4.462 4.320 -0.000 0.000 0.289 107 K C 0.067 176.664 176.600 -0.005 0.000 1.064 107 K CA 0.013 56.296 56.287 -0.007 0.000 0.947 107 K CB 0.215 32.712 32.500 -0.005 0.000 1.007 107 K HN 0.296 nan 8.250 nan 0.000 0.478 108 K N 3.084 123.480 120.400 -0.007 0.000 2.253 108 K HA 0.174 4.494 4.320 -0.000 0.000 0.277 108 K C -0.843 175.754 176.600 -0.005 0.000 1.053 108 K CA -0.399 55.885 56.287 -0.005 0.000 0.892 108 K CB 1.001 33.497 32.500 -0.006 0.000 1.102 108 K HN 0.523 nan 8.250 nan 0.000 0.469 109 D N 0.000 120.398 120.400 -0.003 0.000 6.856 109 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 109 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 109 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 109 D HN 0.000 nan 8.370 nan 0.000 0.683