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 2z5t_1_O DATA FIRST_RESID 14 DATA SEQUENCE IRTLPGEGTQ VHPRAPLLQI LKVAGAQEEV FTVKEVMHYL GQYIMMKQLY DATA SEQUENCE DKQRQHIVHC HDDPLGELLE VGSFSVKNPS PLYEMLKRNL VIL 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 14 I HA 0.000 nan 4.170 nan 0.000 0.288 14 I C 0.000 176.120 176.117 0.005 0.000 1.063 14 I CA 0.000 61.305 61.300 0.008 0.000 1.566 14 I CB 0.000 38.008 38.000 0.012 0.000 1.214 15 R N 1.655 122.157 120.500 0.003 0.000 2.057 15 R HA 0.141 4.480 4.340 -0.001 0.000 0.229 15 R C -0.070 176.226 176.300 -0.007 0.000 1.136 15 R CA 1.777 57.876 56.100 -0.001 0.000 0.952 15 R CB 0.198 30.496 30.300 -0.003 0.000 0.848 15 R HN 0.836 nan 8.270 nan 0.000 0.430 16 T N 1.407 115.955 114.554 -0.009 0.000 2.841 16 T HA 0.382 4.731 4.350 -0.001 0.000 0.285 16 T C -0.541 174.150 174.700 -0.015 0.000 0.991 16 T CA -0.632 61.456 62.100 -0.021 0.000 0.966 16 T CB 2.116 70.969 68.868 -0.024 0.000 0.962 16 T HN 0.054 nan 8.240 nan 0.000 0.438 17 L N 5.515 126.723 121.223 -0.026 0.000 2.418 17 L HA 0.285 4.625 4.340 -0.001 0.000 0.274 17 L C -1.416 175.447 176.870 -0.013 0.000 1.135 17 L CA -1.528 53.305 54.840 -0.010 0.000 0.870 17 L CB -0.166 41.887 42.059 -0.010 0.000 1.154 17 L HN 0.398 nan 8.230 nan 0.000 0.462 18 P HA 0.207 nan 4.420 nan 0.000 0.274 18 P C 0.067 177.375 177.300 0.013 0.000 1.231 18 P CA -0.316 62.789 63.100 0.008 0.000 0.790 18 P CB 1.320 33.031 31.700 0.018 0.000 0.951 19 G N 0.805 109.610 108.800 0.009 0.000 5.102 19 G HA2 0.219 4.178 3.960 -0.001 0.000 0.212 19 G HA3 0.219 4.178 3.960 -0.001 0.000 0.212 19 G C -0.327 174.581 174.900 0.013 0.000 0.832 19 G CA -0.265 44.843 45.100 0.013 0.000 0.718 19 G HN 0.491 nan 8.290 nan 0.000 0.506 20 E N 0.340 120.550 120.200 0.016 0.000 4.129 20 E HA 0.395 4.744 4.350 -0.001 0.000 0.222 20 E C 1.231 177.842 176.600 0.018 0.000 1.179 20 E CA -0.077 56.331 56.400 0.014 0.000 1.334 20 E CB 0.761 30.466 29.700 0.008 0.000 1.202 20 E HN 0.545 nan 8.360 nan 0.000 0.428 21 G N 1.127 109.942 108.800 0.025 0.000 2.205 21 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.269 21 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.269 21 G C 0.636 175.556 174.900 0.035 0.000 0.977 21 G CA 0.824 45.942 45.100 0.030 0.000 0.652 21 G HN 0.397 nan 8.290 nan 0.000 0.539 22 T N 1.627 116.201 114.554 0.035 0.000 2.908 22 T HA 0.321 4.670 4.350 -0.001 0.000 0.301 22 T C 0.633 175.367 174.700 0.056 0.000 1.019 22 T CA 0.451 62.573 62.100 0.037 0.000 1.152 22 T CB 0.773 69.660 68.868 0.032 0.000 0.966 22 T HN 0.469 nan 8.240 nan 0.000 0.540 23 Q N 1.668 121.501 119.800 0.056 0.000 2.259 23 Q HA 0.551 4.891 4.340 -0.001 0.000 0.249 23 Q C -0.070 175.989 176.000 0.099 0.000 0.914 23 Q CA -0.734 55.115 55.803 0.078 0.000 0.904 23 Q CB 1.463 30.234 28.738 0.055 0.000 1.213 23 Q HN 0.621 nan 8.270 nan 0.000 0.428 24 V N -0.983 119.020 119.914 0.149 0.000 2.914 24 V HA 0.526 4.646 4.120 -0.001 0.000 0.314 24 V C -1.275 174.973 176.094 0.255 0.000 1.084 24 V CA -1.031 61.369 62.300 0.166 0.000 0.963 24 V CB 1.938 33.838 31.823 0.129 0.000 1.025 24 V HN 0.817 nan 8.190 nan 0.000 0.432 25 H N 3.801 122.936 119.070 0.108 0.000 2.587 25 H HA 0.730 5.285 4.556 -0.001 0.000 0.325 25 H C -2.923 172.454 175.328 0.083 0.000 1.012 25 H CA -2.021 54.098 56.048 0.119 0.000 1.213 25 H CB 2.153 31.959 29.762 0.074 0.000 1.431 25 H HN 0.597 nan 8.280 nan 0.000 0.492 26 P HA 0.188 nan 4.420 nan 0.000 0.279 26 P C -0.352 176.740 177.300 -0.346 0.000 1.239 26 P CA -0.430 62.518 63.100 -0.253 0.000 0.789 26 P CB 0.913 32.453 31.700 -0.266 0.000 0.933 27 R N 1.783 122.167 120.500 -0.193 0.000 2.734 27 R HA 0.204 4.543 4.340 -0.001 0.000 0.266 27 R C 1.654 177.871 176.300 -0.138 0.000 1.044 27 R CA 0.043 56.061 56.100 -0.138 0.000 1.128 27 R CB 0.046 30.301 30.300 -0.075 0.000 1.010 27 R HN 0.505 nan 8.270 nan 0.000 0.461 28 A N 4.989 127.752 122.820 -0.095 0.000 1.915 28 A HA -0.186 4.133 4.320 -0.001 0.000 0.220 28 A C -0.544 176.994 177.584 -0.078 0.000 1.198 28 A CA 1.638 53.632 52.037 -0.072 0.000 0.647 28 A CB -1.421 17.559 19.000 -0.033 0.000 0.825 28 A HN 0.625 nan 8.150 nan 0.000 0.456 29 P HA -0.116 nan 4.420 nan 0.000 0.216 29 P C 1.666 178.893 177.300 -0.122 0.000 1.153 29 P CA 0.909 63.959 63.100 -0.083 0.000 0.848 29 P CB -0.107 31.550 31.700 -0.072 0.000 0.787 30 L N -0.666 120.471 121.223 -0.143 0.000 2.017 30 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 30 L C 2.167 178.908 176.870 -0.215 0.000 1.073 30 L CA 1.697 56.422 54.840 -0.190 0.000 0.745 30 L CB -1.682 40.264 42.059 -0.188 0.000 0.894 30 L HN -0.147 nan 8.230 nan 0.000 0.432 31 L N -0.200 120.907 121.223 -0.193 0.000 2.043 31 L HA -0.286 4.054 4.340 -0.001 0.000 0.212 31 L C 2.609 179.405 176.870 -0.124 0.000 1.075 31 L CA 2.252 56.990 54.840 -0.169 0.000 0.752 31 L CB -0.891 41.097 42.059 -0.118 0.000 0.891 31 L HN 0.606 nan 8.230 nan 0.000 0.432 32 Q N -0.809 118.929 119.800 -0.102 0.000 2.084 32 Q HA -0.217 4.123 4.340 -0.001 0.000 0.202 32 Q C 2.277 178.232 176.000 -0.075 0.000 0.978 32 Q CA 2.170 57.933 55.803 -0.066 0.000 0.844 32 Q CB -0.185 28.523 28.738 -0.050 0.000 0.898 32 Q HN 0.646 nan 8.270 nan 0.000 0.426 33 I N 0.216 120.689 120.570 -0.161 0.000 2.252 33 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 33 I C 1.963 177.976 176.117 -0.172 0.000 1.102 33 I CA 0.855 61.989 61.300 -0.277 0.000 1.385 33 I CB -0.081 37.571 38.000 -0.581 0.000 1.064 33 I HN 0.265 nan 8.210 nan 0.000 0.414 34 L N 0.113 121.220 121.223 -0.194 0.000 2.131 34 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 34 L C 2.445 179.227 176.870 -0.147 0.000 1.092 34 L CA 1.305 56.033 54.840 -0.187 0.000 0.759 34 L CB -0.670 41.161 42.059 -0.380 0.000 0.903 34 L HN 0.164 nan 8.230 nan 0.000 0.435 35 K N -0.089 120.261 120.400 -0.083 0.000 2.057 35 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 35 K C 2.123 178.736 176.600 0.021 0.000 1.050 35 K CA 1.036 57.303 56.287 -0.034 0.000 0.935 35 K CB -0.184 32.310 32.500 -0.009 0.000 0.715 35 K HN 0.084 nan 8.250 nan 0.000 0.439 36 V N 1.504 121.462 119.914 0.073 0.000 2.332 36 V HA -0.249 3.871 4.120 -0.001 0.000 0.248 36 V C 2.229 178.417 176.094 0.158 0.000 1.055 36 V CA 2.061 64.443 62.300 0.136 0.000 1.038 36 V CB -0.611 31.358 31.823 0.244 0.000 0.651 36 V HN 0.350 nan 8.190 nan 0.000 0.450 37 A N -1.022 121.928 122.820 0.215 0.000 2.168 37 A HA 0.288 4.608 4.320 -0.001 0.000 0.215 37 A C 2.007 179.728 177.584 0.228 0.000 1.152 37 A CA 1.490 53.676 52.037 0.249 0.000 0.716 37 A CB -0.396 18.807 19.000 0.339 0.000 0.794 37 A HN 1.130 nan 8.150 nan 0.000 0.465 38 G N -2.550 106.310 108.800 0.100 0.000 2.255 38 G HA2 0.186 4.145 3.960 -0.001 0.000 0.196 38 G HA3 0.186 4.145 3.960 -0.001 0.000 0.196 38 G C 0.451 175.329 174.900 -0.037 0.000 0.998 38 G CA 0.024 45.187 45.100 0.105 0.000 0.656 38 G HN 1.527 nan 8.290 nan 0.000 0.490 39 A N 0.040 122.610 122.820 -0.417 0.000 2.546 39 A HA 0.547 4.866 4.320 -0.001 0.000 0.243 39 A C 1.073 178.580 177.584 -0.129 0.000 1.063 39 A CA 1.754 53.446 52.037 -0.575 0.000 0.757 39 A CB 0.552 19.163 19.000 -0.648 0.000 0.991 39 A HN 0.484 nan 8.150 nan 0.000 0.503 40 Q N 0.920 120.682 119.800 -0.064 0.000 2.394 40 Q HA 0.089 4.429 4.340 -0.001 0.000 0.218 40 Q C 0.180 176.136 176.000 -0.073 0.000 0.907 40 Q CA 0.839 56.623 55.803 -0.032 0.000 0.919 40 Q CB 0.224 28.959 28.738 -0.004 0.000 1.051 40 Q HN 0.915 nan 8.270 nan 0.000 0.538 41 E N 0.342 120.430 120.200 -0.187 0.000 2.408 41 E HA -0.018 4.332 4.350 -0.001 0.000 0.259 41 E C 0.381 176.779 176.600 -0.337 0.000 1.110 41 E CA 0.140 56.320 56.400 -0.367 0.000 0.929 41 E CB 0.537 29.817 29.700 -0.701 0.000 0.971 41 E HN 0.103 nan 8.360 nan 0.000 0.438 42 E N 0.170 120.236 120.200 -0.225 0.000 2.431 42 E HA 0.085 4.434 4.350 -0.001 0.000 0.200 42 E C -0.127 176.516 176.600 0.072 0.000 0.995 42 E CA 0.225 56.637 56.400 0.021 0.000 0.915 42 E CB 0.805 30.560 29.700 0.092 0.000 0.930 42 E HN 0.175 nan 8.360 nan 0.000 0.496 43 V N 1.402 121.193 119.914 -0.206 0.000 2.581 43 V HA 0.449 4.569 4.120 -0.001 0.000 0.303 43 V C -0.510 175.335 176.094 -0.414 0.000 1.041 43 V CA -0.532 61.719 62.300 -0.081 0.000 0.907 43 V CB 1.205 33.008 31.823 -0.033 0.000 0.994 43 V HN -0.084 nan 8.190 nan 0.000 0.442 44 F N 0.438 120.436 119.950 0.080 0.000 2.643 44 F HA 0.648 5.176 4.527 0.001 0.000 0.314 44 F C 0.520 176.362 175.800 0.071 0.000 1.096 44 F CA -0.728 57.322 58.000 0.083 0.000 0.953 44 F CB 2.255 41.310 39.000 0.091 0.000 1.345 44 F HN 0.571 nan 8.300 nan 0.000 0.468 45 T N -2.052 112.666 114.554 0.274 0.000 2.912 45 T HA 0.396 4.746 4.350 -0.001 0.000 0.280 45 T C 0.754 175.568 174.700 0.190 0.000 0.989 45 T CA -0.663 61.545 62.100 0.180 0.000 0.995 45 T CB 1.359 70.297 68.868 0.117 0.000 1.077 45 T HN 0.316 nan 8.240 nan 0.000 0.531 46 V N 1.187 121.177 119.914 0.126 0.000 2.427 46 V HA -0.107 4.013 4.120 -0.001 0.000 0.248 46 V C 2.829 178.992 176.094 0.114 0.000 1.051 46 V CA 1.711 64.075 62.300 0.106 0.000 1.048 46 V CB -0.857 31.015 31.823 0.081 0.000 0.666 46 V HN 0.881 nan 8.190 nan 0.000 0.456 47 K N -0.110 120.353 120.400 0.106 0.000 2.063 47 K HA -0.229 4.091 4.320 -0.001 0.000 0.208 47 K C 2.153 178.826 176.600 0.123 0.000 1.048 47 K CA 1.921 58.267 56.287 0.098 0.000 0.928 47 K CB -0.167 32.374 32.500 0.068 0.000 0.713 47 K HN 0.578 nan 8.250 nan 0.000 0.442 48 E N 0.067 120.368 120.200 0.168 0.000 2.106 48 E HA -0.139 4.211 4.350 -0.001 0.000 0.192 48 E C 1.984 178.783 176.600 0.331 0.000 0.984 48 E CA 0.976 57.527 56.400 0.252 0.000 0.806 48 E CB 0.094 30.038 29.700 0.407 0.000 0.750 48 E HN 0.035 nan 8.360 nan 0.000 0.458 49 V N 1.287 121.329 119.914 0.213 0.000 2.343 49 V HA -0.271 3.849 4.120 -0.001 0.000 0.247 49 V C 2.286 178.425 176.094 0.074 0.000 1.051 49 V CA 1.349 63.678 62.300 0.049 0.000 1.036 49 V CB -0.328 31.452 31.823 -0.072 0.000 0.654 49 V HN 0.342 nan 8.190 nan 0.000 0.451 50 M N -0.434 119.218 119.600 0.087 0.000 2.117 50 M HA -0.178 4.301 4.480 -0.001 0.000 0.262 50 M C 2.223 178.561 176.300 0.062 0.000 1.065 50 M CA 2.153 57.494 55.300 0.069 0.000 1.114 50 M CB -1.453 31.202 32.600 0.093 0.000 1.361 50 M HN 0.601 nan 8.290 nan 0.000 0.408 51 H N -0.192 118.860 119.070 -0.031 0.000 2.290 51 H HA -0.214 4.341 4.556 -0.000 0.000 0.298 51 H C 1.714 176.958 175.328 -0.141 0.000 1.087 51 H CA 2.326 58.296 56.048 -0.131 0.000 1.291 51 H CB -0.303 29.304 29.762 -0.259 0.000 1.369 51 H HN 0.278 nan 8.280 nan 0.000 0.492 52 Y N 0.142 120.470 120.300 0.046 0.000 2.352 52 Y HA -0.112 4.437 4.550 -0.002 0.000 0.292 52 Y C 2.551 178.435 175.900 -0.027 0.000 1.136 52 Y CA 0.991 59.086 58.100 -0.008 0.000 1.227 52 Y CB -0.331 38.166 38.460 0.062 0.000 0.991 52 Y HN 0.229 nan 8.280 nan 0.000 0.545 53 L N -1.199 120.075 121.223 0.085 0.000 2.017 53 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 53 L C 2.686 179.614 176.870 0.097 0.000 1.073 53 L CA 1.485 56.359 54.840 0.058 0.000 0.745 53 L CB -1.144 40.915 42.059 -0.000 0.000 0.894 53 L HN 0.308 nan 8.230 nan 0.000 0.432 54 G N -1.201 107.611 108.800 0.021 0.000 2.418 54 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.217 54 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.217 54 G C 1.470 176.369 174.900 -0.003 0.000 1.158 54 G CA 0.206 45.310 45.100 0.006 0.000 0.771 54 G HN 0.263 nan 8.290 nan 0.000 0.545 55 Q N -0.298 119.452 119.800 -0.083 0.000 2.077 55 Q HA -0.202 4.137 4.340 -0.001 0.000 0.206 55 Q C 2.185 178.235 176.000 0.083 0.000 0.989 55 Q CA 1.641 57.422 55.803 -0.037 0.000 0.853 55 Q CB -0.721 27.978 28.738 -0.066 0.000 0.907 55 Q HN 0.681 nan 8.270 nan 0.000 0.418 56 Y N 0.910 121.224 120.300 0.023 0.000 2.128 56 Y HA -0.220 4.329 4.550 -0.001 0.000 0.284 56 Y C 2.211 178.134 175.900 0.039 0.000 1.154 56 Y CA 1.593 59.715 58.100 0.036 0.000 1.149 56 Y CB -0.320 38.159 38.460 0.033 0.000 0.976 56 Y HN 0.020 nan 8.280 nan 0.000 0.505 57 I N -0.268 120.432 120.570 0.217 0.000 2.226 57 I HA -0.354 3.816 4.170 -0.001 0.000 0.245 57 I C 2.649 178.840 176.117 0.124 0.000 1.100 57 I CA 1.838 63.230 61.300 0.153 0.000 1.374 57 I CB -0.352 37.771 38.000 0.205 0.000 1.057 57 I HN 0.381 nan 8.210 nan 0.000 0.413 58 M N 0.964 120.641 119.600 0.129 0.000 2.099 58 M HA -0.234 4.246 4.480 -0.001 0.000 0.262 58 M C 2.475 178.832 176.300 0.095 0.000 1.067 58 M CA 1.874 57.278 55.300 0.173 0.000 1.124 58 M CB -0.057 32.580 32.600 0.063 0.000 1.353 58 M HN 0.220 nan 8.290 nan 0.000 0.410 59 M N -1.189 118.408 119.600 -0.005 0.000 2.254 59 M HA -0.090 4.390 4.480 -0.001 0.000 0.265 59 M C 1.147 177.375 176.300 -0.120 0.000 1.066 59 M CA 1.601 56.871 55.300 -0.050 0.000 1.123 59 M CB -0.739 31.832 32.600 -0.048 0.000 1.388 59 M HN 0.111 nan 8.290 nan 0.000 0.425 60 K N 0.873 121.145 120.400 -0.214 0.000 2.404 60 K HA 0.127 4.447 4.320 -0.001 0.000 0.194 60 K C -0.137 176.335 176.600 -0.213 0.000 1.023 60 K CA 0.043 56.177 56.287 -0.255 0.000 1.094 60 K CB 0.116 32.358 32.500 -0.430 0.000 0.841 60 K HN 0.486 nan 8.250 nan 0.000 0.523 61 Q N 0.363 120.049 119.800 -0.191 0.000 2.463 61 Q HA -0.188 4.152 4.340 -0.001 0.000 0.299 61 Q C 0.464 176.163 176.000 -0.501 0.000 1.353 61 Q CA 0.066 55.621 55.803 -0.415 0.000 0.828 61 Q CB -1.848 26.677 28.738 -0.356 0.000 1.157 61 Q HN 0.383 nan 8.270 nan 0.000 0.436 62 L N -0.512 120.539 121.223 -0.286 0.000 2.313 62 L HA -0.010 4.329 4.340 -0.001 0.000 0.214 62 L C 1.121 177.883 176.870 -0.180 0.000 1.119 62 L CA 0.392 55.126 54.840 -0.177 0.000 0.809 62 L CB -0.372 41.661 42.059 -0.043 0.000 0.933 62 L HN 0.417 nan 8.230 nan 0.000 0.449 63 Y N -0.655 119.586 120.300 -0.098 0.000 2.480 63 Y HA 0.116 4.665 4.550 -0.001 0.000 0.338 63 Y C 0.530 176.383 175.900 -0.078 0.000 1.220 63 Y CA -1.400 56.609 58.100 -0.152 0.000 1.430 63 Y CB -0.220 38.160 38.460 -0.133 0.000 1.311 63 Y HN -0.064 nan 8.280 nan 0.000 0.575 64 D N 2.595 122.995 120.400 -0.000 0.000 2.455 64 D HA -0.044 4.595 4.640 -0.001 0.000 0.241 64 D C 0.381 176.760 176.300 0.131 0.000 1.138 64 D CA 0.118 54.162 54.000 0.074 0.000 0.877 64 D CB 0.923 41.728 40.800 0.009 0.000 1.187 64 D HN 0.800 nan 8.370 nan 0.000 0.451 65 K N 2.290 122.736 120.400 0.075 0.000 2.057 65 K HA -0.144 4.176 4.320 -0.001 0.000 0.206 65 K C 1.931 178.593 176.600 0.103 0.000 1.050 65 K CA 1.060 57.409 56.287 0.102 0.000 0.935 65 K CB 0.188 32.707 32.500 0.030 0.000 0.715 65 K HN 0.523 nan 8.250 nan 0.000 0.439 66 Q N -0.028 119.814 119.800 0.069 0.000 2.250 66 Q HA 0.021 4.361 4.340 -0.001 0.000 0.200 66 Q C 0.116 176.152 176.000 0.061 0.000 0.941 66 Q CA 0.666 56.504 55.803 0.057 0.000 0.872 66 Q CB 0.535 29.298 28.738 0.042 0.000 0.965 66 Q HN 0.124 nan 8.270 nan 0.000 0.480 67 R N 0.984 121.512 120.500 0.046 0.000 2.443 67 R HA 0.219 4.559 4.340 -0.001 0.000 0.287 67 R C 0.106 176.363 176.300 -0.072 0.000 1.425 67 R CA -0.066 56.050 56.100 0.027 0.000 1.300 67 R CB 0.796 31.087 30.300 -0.014 0.000 1.129 67 R HN 0.157 nan 8.270 nan 0.000 0.577 68 Q N 0.553 120.379 119.800 0.043 0.000 2.444 68 Q HA -0.085 4.255 4.340 -0.001 0.000 0.206 68 Q C 0.881 176.850 176.000 -0.052 0.000 0.948 68 Q CA 0.945 56.753 55.803 0.008 0.000 0.946 68 Q CB 0.143 28.857 28.738 -0.040 0.000 1.027 68 Q HN 0.728 nan 8.270 nan 0.000 0.513 69 H N -1.643 117.377 119.070 -0.084 0.000 2.548 69 H HA 0.125 4.680 4.556 -0.001 0.000 0.268 69 H C 0.383 175.595 175.328 -0.192 0.000 0.975 69 H CA -0.162 55.818 56.048 -0.114 0.000 1.195 69 H CB 0.270 29.987 29.762 -0.075 0.000 1.397 69 H HN -0.023 nan 8.280 nan 0.000 0.572 70 I N 2.581 122.757 120.570 -0.657 0.000 2.342 70 I HA 0.177 4.347 4.170 -0.001 0.000 0.291 70 I C -0.276 175.476 176.117 -0.608 0.000 1.010 70 I CA -0.884 60.031 61.300 -0.641 0.000 1.308 70 I CB 1.512 39.128 38.000 -0.640 0.000 1.400 70 I HN 0.061 nan 8.210 nan 0.000 0.488 71 V N 6.430 125.890 119.914 -0.758 0.000 2.417 71 V HA 0.314 4.434 4.120 -0.001 0.000 0.291 71 V C -0.120 175.669 176.094 -0.509 0.000 1.024 71 V CA -0.708 61.213 62.300 -0.631 0.000 0.861 71 V CB 1.634 32.938 31.823 -0.865 0.000 0.985 71 V HN 0.548 nan 8.190 nan 0.000 0.436 72 H N 3.855 122.849 119.070 -0.127 0.000 2.690 72 H HA 0.221 4.776 4.556 -0.001 0.000 0.280 72 H C 0.510 175.762 175.328 -0.126 0.000 1.138 72 H CA -0.390 55.632 56.048 -0.044 0.000 1.241 72 H CB 1.165 30.913 29.762 -0.025 0.000 1.394 72 H HN 0.923 nan 8.280 nan 0.000 0.489 73 C N 1.211 120.565 119.300 0.091 0.000 2.974 73 C HA 0.174 4.633 4.460 -0.001 0.000 0.282 73 C C 1.068 176.077 174.990 0.033 0.000 1.292 73 C CA -0.835 58.224 59.018 0.067 0.000 1.710 73 C CB -2.150 25.711 27.740 0.202 0.000 2.036 73 C HN 0.762 nan 8.230 nan 0.000 0.629 74 H N -0.232 118.899 119.070 0.103 0.000 2.815 74 H HA 0.358 4.913 4.556 -0.001 0.000 0.350 74 H C 0.327 175.683 175.328 0.047 0.000 1.080 74 H CA 0.602 56.690 56.048 0.066 0.000 1.433 74 H CB -0.012 29.781 29.762 0.052 0.000 1.432 74 H HN 0.334 nan 8.280 nan 0.000 0.592 75 D N -0.088 120.376 120.400 0.107 0.000 2.945 75 D HA -0.213 4.427 4.640 -0.001 0.000 0.225 75 D C -0.779 175.519 176.300 -0.004 0.000 1.158 75 D CA 1.406 55.436 54.000 0.051 0.000 0.805 75 D CB -0.766 40.083 40.800 0.081 0.000 1.098 75 D HN 0.836 nan 8.370 nan 0.000 0.426 76 D N -1.005 119.403 120.400 0.013 0.000 2.857 76 D HA 0.210 4.850 4.640 -0.001 0.000 0.227 76 D C -2.126 174.215 176.300 0.069 0.000 1.192 76 D CA -1.795 52.232 54.000 0.045 0.000 0.857 76 D CB 2.411 43.243 40.800 0.054 0.000 1.645 76 D HN -0.328 nan 8.370 nan 0.000 0.482 77 P HA -0.150 nan 4.420 nan 0.000 0.218 77 P C 1.523 178.821 177.300 -0.003 0.000 1.146 77 P CA 0.617 63.740 63.100 0.039 0.000 0.820 77 P CB 0.272 32.002 31.700 0.049 0.000 0.778 78 L N -0.570 120.669 121.223 0.028 0.000 2.056 78 L HA 0.022 4.362 4.340 -0.001 0.000 0.207 78 L C 2.249 179.120 176.870 0.003 0.000 1.078 78 L CA 2.233 57.054 54.840 -0.031 0.000 0.749 78 L CB -1.576 40.510 42.059 0.045 0.000 0.901 78 L HN -0.055 nan 8.230 nan 0.000 0.433 79 G N -1.196 107.636 108.800 0.053 0.000 2.432 79 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.219 79 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.219 79 G C 1.409 176.325 174.900 0.026 0.000 1.135 79 G CA 0.789 45.925 45.100 0.060 0.000 0.767 79 G HN 0.515 nan 8.290 nan 0.000 0.550 80 E N -0.111 120.097 120.200 0.014 0.000 2.118 80 E HA -0.042 4.307 4.350 -0.001 0.000 0.195 80 E C 2.471 179.055 176.600 -0.025 0.000 0.992 80 E CA 0.598 56.997 56.400 -0.001 0.000 0.804 80 E CB -0.150 29.548 29.700 -0.003 0.000 0.741 80 E HN 0.382 nan 8.360 nan 0.000 0.458 81 L N 0.178 121.371 121.223 -0.049 0.000 2.131 81 L HA -0.104 4.236 4.340 -0.001 0.000 0.206 81 L C 2.207 179.028 176.870 -0.081 0.000 1.087 81 L CA 0.687 55.482 54.840 -0.074 0.000 0.767 81 L CB -0.103 41.890 42.059 -0.110 0.000 0.917 81 L HN 0.178 nan 8.230 nan 0.000 0.441 82 L N -0.861 120.310 121.223 -0.086 0.000 2.240 82 L HA -0.089 4.250 4.340 -0.001 0.000 0.211 82 L C 0.719 177.550 176.870 -0.065 0.000 1.106 82 L CA 0.505 55.276 54.840 -0.114 0.000 0.793 82 L CB -0.219 41.744 42.059 -0.159 0.000 0.927 82 L HN 0.281 nan 8.230 nan 0.000 0.446 83 E N -0.902 119.282 120.200 -0.027 0.000 3.070 83 E HA -0.177 4.172 4.350 -0.001 0.000 0.285 83 E C -0.473 176.135 176.600 0.014 0.000 0.972 83 E CA 0.497 56.894 56.400 -0.006 0.000 0.915 83 E CB -1.721 27.970 29.700 -0.015 0.000 1.466 83 E HN 0.422 nan 8.360 nan 0.000 0.432 84 V N -4.761 115.173 119.914 0.033 0.000 3.007 84 V HA 0.779 4.898 4.120 -0.001 0.000 0.311 84 V C 1.163 177.329 176.094 0.121 0.000 1.120 84 V CA -0.244 62.097 62.300 0.070 0.000 0.980 84 V CB 1.981 33.850 31.823 0.076 0.000 1.033 84 V HN 0.030 nan 8.190 nan 0.000 0.429 85 G N 1.475 110.358 108.800 0.138 0.000 2.464 85 G HA2 0.356 4.315 3.960 -0.001 0.000 0.217 85 G HA3 0.356 4.315 3.960 -0.001 0.000 0.217 85 G C 0.555 175.619 174.900 0.274 0.000 1.138 85 G CA 0.900 46.124 45.100 0.207 0.000 0.793 85 G HN 1.604 nan 8.290 nan 0.000 0.539 86 S N -1.135 114.699 115.700 0.222 0.000 2.588 86 S HA 0.736 5.205 4.470 -0.001 0.000 0.269 86 S C -1.083 173.653 174.600 0.227 0.000 1.157 86 S CA -0.981 57.328 58.200 0.182 0.000 0.824 86 S CB 1.676 64.944 63.200 0.114 0.000 1.126 86 S HN 0.891 nan 8.310 nan 0.000 0.464 87 F N -0.843 119.079 119.950 -0.047 0.000 2.668 87 F HA 0.848 5.374 4.527 -0.001 0.000 0.309 87 F C -0.677 175.084 175.800 -0.065 0.000 1.117 87 F CA -0.795 57.180 58.000 -0.043 0.000 0.951 87 F CB 1.342 40.320 39.000 -0.037 0.000 1.323 87 F HN 0.718 nan 8.300 nan 0.000 0.451 88 S N 1.113 116.834 115.700 0.035 0.000 2.489 88 S HA 0.398 4.868 4.470 -0.001 0.000 0.291 88 S C 0.749 175.424 174.600 0.125 0.000 1.151 88 S CA -0.125 58.072 58.200 -0.005 0.000 1.082 88 S CB 1.490 64.770 63.200 0.134 0.000 1.019 88 S HN 1.582 nan 8.310 nan 0.000 0.492 89 V N 4.367 124.306 119.914 0.042 0.000 2.913 89 V HA 0.086 4.205 4.120 -0.001 0.000 0.260 89 V C 1.512 177.681 176.094 0.126 0.000 1.098 89 V CA 1.351 63.732 62.300 0.136 0.000 1.121 89 V CB -0.725 31.145 31.823 0.077 0.000 0.714 89 V HN 0.871 nan 8.190 nan 0.000 0.487 90 K N 1.139 121.609 120.400 0.116 0.000 2.459 90 K HA 0.105 4.424 4.320 -0.001 0.000 0.193 90 K C 0.852 177.510 176.600 0.097 0.000 1.030 90 K CA 0.733 57.070 56.287 0.082 0.000 1.026 90 K CB -0.154 32.363 32.500 0.028 0.000 0.809 90 K HN 0.676 nan 8.250 nan 0.000 0.504 91 N N 1.242 120.019 118.700 0.129 0.000 2.765 91 N HA 0.116 4.855 4.740 -0.001 0.000 0.277 91 N C -2.284 173.307 175.510 0.136 0.000 1.750 91 N CA -1.325 51.798 53.050 0.123 0.000 0.827 91 N CB 0.957 39.513 38.487 0.115 0.000 1.200 91 N HN -0.131 nan 8.380 nan 0.000 0.494 92 P HA -0.006 nan 4.420 nan 0.000 0.249 92 P C 1.304 178.518 177.300 -0.142 0.000 1.229 92 P CA 0.264 63.348 63.100 -0.028 0.000 0.788 92 P CB 0.477 32.132 31.700 -0.075 0.000 1.072 93 S N 2.322 118.041 115.700 0.032 0.000 2.372 93 S HA -0.106 4.363 4.470 -0.001 0.000 0.227 93 S C -0.322 174.254 174.600 -0.040 0.000 1.044 93 S CA 1.836 60.078 58.200 0.070 0.000 1.050 93 S CB -1.781 61.465 63.200 0.078 0.000 0.901 93 S HN 0.158 nan 8.310 nan 0.000 0.447 94 P HA -0.029 nan 4.420 nan 0.000 0.222 94 P C 1.611 178.737 177.300 -0.291 0.000 1.147 94 P CA 0.613 63.610 63.100 -0.172 0.000 0.790 94 P CB -0.163 31.428 31.700 -0.181 0.000 0.780 95 L N -1.091 119.860 121.223 -0.453 0.000 2.027 95 L HA -0.106 4.233 4.340 -0.001 0.000 0.206 95 L C 2.706 179.359 176.870 -0.362 0.000 1.074 95 L CA 1.821 56.339 54.840 -0.537 0.000 0.745 95 L CB -1.282 40.342 42.059 -0.724 0.000 0.898 95 L HN -0.139 nan 8.230 nan 0.000 0.433 96 Y N -0.860 119.376 120.300 -0.107 0.000 2.293 96 Y HA -0.154 4.395 4.550 -0.001 0.000 0.291 96 Y C 2.517 178.379 175.900 -0.064 0.000 1.137 96 Y CA 0.590 58.650 58.100 -0.068 0.000 1.202 96 Y CB -0.116 38.319 38.460 -0.041 0.000 0.990 96 Y HN 0.180 nan 8.280 nan 0.000 0.537 97 E N -0.027 120.209 120.200 0.060 0.000 2.072 97 E HA -0.213 4.137 4.350 -0.001 0.000 0.191 97 E C 2.203 178.789 176.600 -0.022 0.000 0.985 97 E CA 0.824 57.234 56.400 0.016 0.000 0.801 97 E CB -0.452 29.247 29.700 -0.002 0.000 0.750 97 E HN 0.411 nan 8.360 nan 0.000 0.452 98 M N 0.809 120.367 119.600 -0.070 0.000 2.080 98 M HA -0.165 4.314 4.480 -0.001 0.000 0.260 98 M C 2.146 178.406 176.300 -0.066 0.000 1.068 98 M CA 1.360 56.608 55.300 -0.088 0.000 1.109 98 M CB -0.575 31.938 32.600 -0.145 0.000 1.342 98 M HN 0.082 nan 8.290 nan 0.000 0.405 99 L N -0.057 121.136 121.223 -0.049 0.000 2.083 99 L HA -0.255 4.084 4.340 -0.001 0.000 0.209 99 L C 2.375 179.244 176.870 -0.003 0.000 1.083 99 L CA 1.352 56.179 54.840 -0.022 0.000 0.752 99 L CB -0.669 41.407 42.059 0.028 0.000 0.899 99 L HN 0.343 nan 8.230 nan 0.000 0.433 100 K N -0.028 120.379 120.400 0.012 0.000 2.209 100 K HA -0.132 4.188 4.320 -0.001 0.000 0.204 100 K C 2.046 178.644 176.600 -0.003 0.000 1.048 100 K CA 1.053 57.346 56.287 0.010 0.000 0.940 100 K CB -0.057 32.453 32.500 0.016 0.000 0.729 100 K HN 0.342 nan 8.250 nan 0.000 0.451 101 R N 0.107 120.598 120.500 -0.015 0.000 2.276 101 R HA 0.103 4.442 4.340 -0.001 0.000 0.196 101 R C 1.023 177.307 176.300 -0.028 0.000 0.961 101 R CA 0.435 56.524 56.100 -0.020 0.000 1.024 101 R CB 0.185 30.470 30.300 -0.026 0.000 0.940 101 R HN 0.184 nan 8.270 nan 0.000 0.480 102 N N -0.043 118.635 118.700 -0.037 0.000 2.159 102 N HA 0.164 4.903 4.740 -0.001 0.000 0.217 102 N C -0.606 174.869 175.510 -0.059 0.000 1.223 102 N CA 0.108 53.123 53.050 -0.057 0.000 0.896 102 N CB 1.300 39.737 38.487 -0.084 0.000 1.064 102 N HN 0.026 nan 8.380 nan 0.000 0.518 103 L N 1.397 122.603 121.223 -0.028 0.000 2.346 103 L HA 0.525 4.864 4.340 -0.001 0.000 0.276 103 L C -0.497 176.389 176.870 0.026 0.000 1.006 103 L CA -0.813 54.023 54.840 -0.006 0.000 0.817 103 L CB 2.656 44.720 42.059 0.008 0.000 1.272 103 L HN -0.323 nan 8.230 nan 0.000 0.421 104 V N 4.311 124.261 119.914 0.060 0.000 2.357 104 V HA 0.383 4.502 4.120 -0.001 0.000 0.284 104 V C 0.411 176.565 176.094 0.100 0.000 1.018 104 V CA -0.486 61.866 62.300 0.086 0.000 0.841 104 V CB 1.626 33.526 31.823 0.128 0.000 0.991 104 V HN 0.503 nan 8.190 nan 0.000 0.437 105 I N 5.526 126.137 120.570 0.068 0.000 2.696 105 I HA 0.225 4.394 4.170 -0.001 0.000 0.284 105 I C 0.069 176.220 176.117 0.056 0.000 1.129 105 I CA 0.132 61.469 61.300 0.062 0.000 1.410 105 I CB 0.632 38.657 38.000 0.041 0.000 1.399 105 I HN 0.416 nan 8.210 nan 0.000 0.579 106 L N 0.000 121.254 121.223 0.052 0.000 2.949 106 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 106 L CA 0.000 54.860 54.840 0.033 0.000 0.813 106 L CB 0.000 42.079 42.059 0.033 0.000 0.961 106 L HN 0.000 nan 8.230 nan 0.000 0.502