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 1q08_1_B DATA FIRST_RESID 45 DATA SEQUENCE LQRLKFIRHA RQLGFSLESI RELLSIRIDP EHHTCQESKG IVQERLQEVE DATA SEQUENCE ARIAELQSMQ RSLQRLNDAC CGTAHSSVYC SILEALEQG 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 45 L HA 0.000 nan 4.340 nan 0.000 0.249 45 L C 0.000 176.869 176.870 -0.002 0.000 1.165 45 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 45 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 46 Q N 0.481 120.282 119.800 0.003 0.000 2.124 46 Q HA -0.145 4.196 4.340 0.001 0.000 0.202 46 Q C 2.039 178.054 176.000 0.025 0.000 0.977 46 Q CA 2.030 57.843 55.803 0.016 0.000 0.850 46 Q CB -0.166 28.581 28.738 0.015 0.000 0.901 46 Q HN 0.537 nan 8.270 nan 0.000 0.429 47 R N 0.303 120.802 120.500 -0.001 0.000 2.096 47 R HA -0.085 4.255 4.340 0.001 0.000 0.235 47 R C 2.314 178.642 176.300 0.046 0.000 1.127 47 R CA 0.889 56.988 56.100 -0.002 0.000 0.968 47 R CB -0.133 30.147 30.300 -0.034 0.000 0.861 47 R HN 0.210 nan 8.270 nan 0.000 0.440 48 L N 0.505 121.736 121.223 0.013 0.000 2.156 48 L HA -0.118 4.222 4.340 0.001 0.000 0.208 48 L C 2.681 179.524 176.870 -0.044 0.000 1.095 48 L CA 1.246 56.085 54.840 -0.002 0.000 0.770 48 L CB -0.418 41.633 42.059 -0.012 0.000 0.914 48 L HN 0.245 nan 8.230 nan 0.000 0.439 49 K N 0.292 120.648 120.400 -0.072 0.000 2.057 49 K HA -0.218 4.102 4.320 0.001 0.000 0.206 49 K C 2.227 178.586 176.600 -0.401 0.000 1.050 49 K CA 1.389 57.529 56.287 -0.246 0.000 0.935 49 K CB -0.157 32.248 32.500 -0.159 0.000 0.715 49 K HN 0.079 nan 8.250 nan 0.000 0.439 50 F N 1.783 121.589 119.950 -0.239 0.000 2.095 50 F HA -0.190 4.337 4.527 0.000 0.000 0.298 50 F C 1.813 177.554 175.800 -0.097 0.000 1.104 50 F CA 1.536 59.465 58.000 -0.119 0.000 1.232 50 F CB -0.087 38.882 39.000 -0.051 0.000 0.987 50 F HN -0.027 nan 8.300 nan 0.000 0.475 51 I N 0.047 120.697 120.570 0.134 0.000 2.226 51 I HA -0.300 3.870 4.170 0.001 0.000 0.245 51 I C 2.709 178.803 176.117 -0.038 0.000 1.100 51 I CA 1.383 62.720 61.300 0.062 0.000 1.374 51 I CB -0.622 37.426 38.000 0.080 0.000 1.057 51 I HN 0.131 nan 8.210 nan 0.000 0.413 52 R N 0.712 121.155 120.500 -0.096 0.000 2.083 52 R HA -0.213 4.128 4.340 0.001 0.000 0.237 52 R C 2.283 178.574 176.300 -0.015 0.000 1.137 52 R CA 2.045 58.097 56.100 -0.080 0.000 0.951 52 R CB -0.491 29.727 30.300 -0.137 0.000 0.851 52 R HN 0.499 nan 8.270 nan 0.000 0.434 53 H N -0.702 118.328 119.070 -0.067 0.000 2.353 53 H HA -0.084 4.473 4.556 0.001 0.000 0.300 53 H C 2.106 177.385 175.328 -0.082 0.000 1.090 53 H CA 1.015 57.008 56.048 -0.093 0.000 1.327 53 H CB -0.013 29.656 29.762 -0.155 0.000 1.383 53 H HN 0.420 nan 8.280 nan 0.000 0.508 54 A N 1.344 124.142 122.820 -0.037 0.000 1.902 54 A HA -0.187 4.133 4.320 0.001 0.000 0.217 54 A C 2.261 179.967 177.584 0.204 0.000 1.181 54 A CA 1.421 53.496 52.037 0.063 0.000 0.623 54 A CB -0.365 18.544 19.000 -0.152 0.000 0.818 54 A HN 0.328 nan 8.150 nan 0.000 0.443 55 R N -0.542 120.017 120.500 0.097 0.000 2.096 55 R HA -0.138 4.202 4.340 0.001 0.000 0.235 55 R C 2.366 178.701 176.300 0.058 0.000 1.127 55 R CA 1.536 57.685 56.100 0.082 0.000 0.968 55 R CB -0.315 30.014 30.300 0.047 0.000 0.861 55 R HN 0.693 nan 8.270 nan 0.000 0.440 56 Q N 0.015 119.851 119.800 0.059 0.000 2.226 56 Q HA -0.131 4.210 4.340 0.001 0.000 0.204 56 Q C 1.131 177.133 176.000 0.002 0.000 0.975 56 Q CA 0.878 56.702 55.803 0.035 0.000 0.866 56 Q CB 0.082 28.851 28.738 0.051 0.000 0.915 56 Q HN 0.168 nan 8.270 nan 0.000 0.440 57 L N -1.049 120.178 121.223 0.007 0.000 2.592 57 L HA 0.186 4.526 4.340 0.001 0.000 0.227 57 L C 1.189 177.925 176.870 -0.222 0.000 1.127 57 L CA 1.079 55.857 54.840 -0.103 0.000 0.884 57 L CB -0.052 41.950 42.059 -0.095 0.000 1.065 57 L HN 0.313 nan 8.230 nan 0.000 0.457 58 G N -1.236 107.501 108.800 -0.104 0.000 2.143 58 G HA2 -0.328 3.633 3.960 0.001 0.000 0.248 58 G HA3 -0.328 3.633 3.960 0.001 0.000 0.248 58 G C 0.381 175.218 174.900 -0.106 0.000 0.991 58 G CA -0.247 44.789 45.100 -0.107 0.000 0.689 58 G HN 0.221 nan 8.290 nan 0.000 0.522 59 F N 2.270 122.209 119.950 -0.017 0.000 2.563 59 F HA 0.384 4.911 4.527 0.001 0.000 0.363 59 F C 1.704 177.501 175.800 -0.004 0.000 1.123 59 F CA 0.558 58.551 58.000 -0.012 0.000 1.307 59 F CB 0.700 39.690 39.000 -0.017 0.000 1.115 59 F HN 0.326 nan 8.300 nan 0.000 0.592 60 S N 3.394 119.222 115.700 0.212 0.000 2.608 60 S HA 0.080 4.551 4.470 0.001 0.000 0.261 60 S C 0.910 175.577 174.600 0.111 0.000 1.314 60 S CA -0.894 57.378 58.200 0.119 0.000 0.992 60 S CB 0.895 64.149 63.200 0.090 0.000 0.935 60 S HN 0.696 nan 8.310 nan 0.000 0.564 61 L N 0.842 122.107 121.223 0.071 0.000 2.083 61 L HA -0.026 4.315 4.340 0.001 0.000 0.209 61 L C 2.276 179.174 176.870 0.047 0.000 1.083 61 L CA 2.000 56.872 54.840 0.054 0.000 0.752 61 L CB -1.186 40.895 42.059 0.037 0.000 0.899 61 L HN 0.811 nan 8.230 nan 0.000 0.433 62 E N -0.534 119.694 120.200 0.048 0.000 2.051 62 E HA -0.154 4.196 4.350 0.001 0.000 0.192 62 E C 2.303 178.925 176.600 0.036 0.000 0.991 62 E CA 1.579 58.001 56.400 0.037 0.000 0.799 62 E CB -0.508 29.215 29.700 0.038 0.000 0.748 62 E HN 0.447 nan 8.360 nan 0.000 0.449 63 S N 0.180 115.920 115.700 0.066 0.000 2.368 63 S HA -0.080 4.391 4.470 0.001 0.000 0.225 63 S C 1.996 176.572 174.600 -0.040 0.000 1.030 63 S CA 0.834 59.064 58.200 0.049 0.000 0.999 63 S CB -0.250 63.073 63.200 0.205 0.000 0.844 63 S HN 0.189 nan 8.310 nan 0.000 0.459 64 I N 1.252 121.821 120.570 -0.001 0.000 2.226 64 I HA -0.199 3.972 4.170 0.001 0.000 0.245 64 I C 2.721 178.845 176.117 0.012 0.000 1.100 64 I CA 1.143 62.439 61.300 -0.007 0.000 1.374 64 I CB -0.325 37.704 38.000 0.047 0.000 1.057 64 I HN 0.241 nan 8.210 nan 0.000 0.413 65 R N 1.393 121.896 120.500 0.006 0.000 2.081 65 R HA -0.199 4.141 4.340 0.001 0.000 0.235 65 R C 2.045 178.322 176.300 -0.038 0.000 1.131 65 R CA 1.746 57.841 56.100 -0.009 0.000 0.960 65 R CB -0.096 30.203 30.300 -0.002 0.000 0.856 65 R HN 0.423 nan 8.270 nan 0.000 0.436 66 E N 0.448 120.621 120.200 -0.045 0.000 2.072 66 E HA -0.171 4.180 4.350 0.001 0.000 0.191 66 E C 2.139 178.664 176.600 -0.126 0.000 0.985 66 E CA 1.216 57.567 56.400 -0.082 0.000 0.801 66 E CB -0.091 29.574 29.700 -0.060 0.000 0.750 66 E HN 0.362 nan 8.360 nan 0.000 0.452 67 L N 0.722 121.892 121.223 -0.089 0.000 2.083 67 L HA -0.177 4.163 4.340 0.001 0.000 0.209 67 L C 2.422 179.243 176.870 -0.082 0.000 1.083 67 L CA 0.805 55.616 54.840 -0.047 0.000 0.752 67 L CB -0.287 41.785 42.059 0.022 0.000 0.899 67 L HN 0.166 nan 8.230 nan 0.000 0.433 68 L N -1.212 119.960 121.223 -0.086 0.000 2.093 68 L HA -0.157 4.184 4.340 0.001 0.000 0.208 68 L C 2.656 179.408 176.870 -0.197 0.000 1.085 68 L CA 0.862 55.582 54.840 -0.201 0.000 0.755 68 L CB -0.345 41.650 42.059 -0.107 0.000 0.904 68 L HN 0.177 nan 8.230 nan 0.000 0.435 69 S N -0.018 115.583 115.700 -0.165 0.000 2.383 69 S HA -0.079 4.391 4.470 0.001 0.000 0.227 69 S C 1.943 176.401 174.600 -0.237 0.000 1.026 69 S CA 1.051 59.157 58.200 -0.157 0.000 0.981 69 S CB -0.152 62.966 63.200 -0.138 0.000 0.818 69 S HN 0.283 nan 8.310 nan 0.000 0.472 70 I N 1.255 121.594 120.570 -0.385 0.000 2.202 70 I HA -0.175 3.995 4.170 0.001 0.000 0.242 70 I C 2.713 178.752 176.117 -0.129 0.000 1.091 70 I CA 1.137 62.211 61.300 -0.377 0.000 1.368 70 I CB -0.316 37.507 38.000 -0.295 0.000 1.058 70 I HN 0.214 nan 8.210 nan 0.000 0.410 71 R N 0.984 121.365 120.500 -0.198 0.000 2.091 71 R HA -0.222 4.119 4.340 0.001 0.000 0.238 71 R C 2.263 178.465 176.300 -0.162 0.000 1.136 71 R CA 1.853 57.809 56.100 -0.240 0.000 0.959 71 R CB -0.251 29.714 30.300 -0.558 0.000 0.856 71 R HN 0.247 nan 8.270 nan 0.000 0.437 72 I N 0.459 120.945 120.570 -0.139 0.000 2.876 72 I HA -0.070 4.100 4.170 0.001 0.000 0.264 72 I C 0.020 176.131 176.117 -0.010 0.000 1.204 72 I CA 1.066 62.317 61.300 -0.081 0.000 1.485 72 I CB 0.278 38.228 38.000 -0.084 0.000 1.103 72 I HN 0.119 nan 8.210 nan 0.000 0.446 73 D N -0.126 120.306 120.400 0.053 0.000 2.861 73 D HA 0.209 4.849 4.640 0.001 0.000 0.357 73 D C -1.707 174.746 176.300 0.255 0.000 1.250 73 D CA -1.683 52.400 54.000 0.139 0.000 0.802 73 D CB 0.548 41.421 40.800 0.120 0.000 1.141 73 D HN 0.093 nan 8.370 nan 0.000 0.489 74 P HA -0.169 nan 4.420 nan 0.000 0.218 74 P C 0.900 178.267 177.300 0.112 0.000 1.148 74 P CA 0.957 64.140 63.100 0.139 0.000 0.822 74 P CB 0.404 32.140 31.700 0.060 0.000 0.784 75 E N -1.153 119.102 120.200 0.093 0.000 2.401 75 E HA -0.157 4.193 4.350 0.001 0.000 0.199 75 E C 0.602 177.056 176.600 -0.242 0.000 1.023 75 E CA 0.728 57.102 56.400 -0.045 0.000 0.859 75 E CB -0.445 29.223 29.700 -0.053 0.000 0.780 75 E HN 0.586 nan 8.360 nan 0.000 0.523 76 H N -1.301 117.711 119.070 -0.096 0.000 2.581 76 H HA 0.242 4.798 4.556 0.001 0.000 0.275 76 H C -0.311 174.713 175.328 -0.507 0.000 1.126 76 H CA -0.056 55.839 56.048 -0.256 0.000 1.097 76 H CB 0.300 29.887 29.762 -0.292 0.000 1.626 76 H HN 0.025 nan 8.280 nan 0.000 0.565 77 H N -0.730 118.376 119.070 0.059 0.000 2.949 77 H HA 0.491 5.047 4.556 0.001 0.000 0.356 77 H C 0.087 175.422 175.328 0.012 0.000 1.212 77 H CA -0.379 55.690 56.048 0.035 0.000 1.136 77 H CB 2.102 31.883 29.762 0.032 0.000 1.869 77 H HN 0.267 nan 8.280 nan 0.000 0.556 78 T N -2.859 111.786 114.554 0.151 0.000 2.907 78 T HA 0.244 4.595 4.350 0.001 0.000 0.290 78 T C 1.117 175.858 174.700 0.068 0.000 1.066 78 T CA -0.605 61.542 62.100 0.078 0.000 1.012 78 T CB 0.868 69.766 68.868 0.050 0.000 1.184 78 T HN 0.618 nan 8.240 nan 0.000 0.522 79 C N 0.179 119.507 119.300 0.047 0.000 2.422 79 C HA -0.025 4.436 4.460 0.001 0.000 0.279 79 C C 2.847 177.861 174.990 0.040 0.000 1.305 79 C CA 1.024 60.066 59.018 0.040 0.000 1.757 79 C CB -1.369 26.390 27.740 0.032 0.000 1.962 79 C HN 1.036 nan 8.230 nan 0.000 0.499 80 Q N 0.772 120.596 119.800 0.040 0.000 2.124 80 Q HA -0.216 4.125 4.340 0.001 0.000 0.202 80 Q C 2.027 178.053 176.000 0.043 0.000 0.977 80 Q CA 1.667 57.493 55.803 0.038 0.000 0.850 80 Q CB -0.020 28.739 28.738 0.035 0.000 0.901 80 Q HN 0.700 nan 8.270 nan 0.000 0.429 81 E N -0.126 120.105 120.200 0.052 0.000 2.047 81 E HA -0.158 4.192 4.350 0.001 0.000 0.191 81 E C 2.165 178.782 176.600 0.029 0.000 0.987 81 E CA 1.445 57.874 56.400 0.050 0.000 0.799 81 E CB -0.043 29.703 29.700 0.077 0.000 0.752 81 E HN 0.429 nan 8.360 nan 0.000 0.449 82 S N 1.361 117.076 115.700 0.025 0.000 2.368 82 S HA -0.184 4.287 4.470 0.001 0.000 0.224 82 S C 1.987 176.608 174.600 0.035 0.000 1.029 82 S CA 1.192 59.400 58.200 0.013 0.000 0.988 82 S CB -0.187 63.024 63.200 0.019 0.000 0.838 82 S HN 0.074 nan 8.310 nan 0.000 0.462 83 K N 1.517 121.943 120.400 0.043 0.000 2.097 83 K HA 0.001 4.322 4.320 0.001 0.000 0.205 83 K C 2.273 178.910 176.600 0.061 0.000 1.050 83 K CA 1.118 57.436 56.287 0.053 0.000 0.938 83 K CB -0.824 31.702 32.500 0.043 0.000 0.718 83 K HN 0.480 nan 8.250 nan 0.000 0.442 84 G N 1.273 110.104 108.800 0.053 0.000 2.418 84 G HA2 -0.217 3.743 3.960 0.001 0.000 0.217 84 G HA3 -0.217 3.743 3.960 0.001 0.000 0.217 84 G C 1.456 176.402 174.900 0.076 0.000 1.158 84 G CA 0.806 45.939 45.100 0.055 0.000 0.771 84 G HN 0.242 nan 8.290 nan 0.000 0.545 85 I N 0.301 120.919 120.570 0.080 0.000 2.226 85 I HA -0.145 4.025 4.170 0.001 0.000 0.245 85 I C 2.747 179.021 176.117 0.261 0.000 1.100 85 I CA 0.430 61.804 61.300 0.124 0.000 1.374 85 I CB -0.228 37.794 38.000 0.037 0.000 1.057 85 I HN 0.023 nan 8.210 nan 0.000 0.413 86 V N 0.507 120.561 119.914 0.234 0.000 2.295 86 V HA -0.294 3.826 4.120 0.001 0.000 0.246 86 V C 2.430 178.616 176.094 0.153 0.000 1.049 86 V CA 1.831 64.311 62.300 0.301 0.000 1.024 86 V CB -0.701 31.244 31.823 0.204 0.000 0.648 86 V HN 0.477 nan 8.190 nan 0.000 0.447 87 Q N -0.464 119.396 119.800 0.099 0.000 2.124 87 Q HA -0.266 4.075 4.340 0.001 0.000 0.202 87 Q C 2.308 178.333 176.000 0.042 0.000 0.977 87 Q CA 1.752 57.587 55.803 0.054 0.000 0.850 87 Q CB -0.175 28.589 28.738 0.044 0.000 0.901 87 Q HN 0.730 nan 8.270 nan 0.000 0.429 88 E N 0.805 121.044 120.200 0.064 0.000 2.077 88 E HA -0.242 4.109 4.350 0.001 0.000 0.193 88 E C 2.072 178.683 176.600 0.018 0.000 0.989 88 E CA 0.930 57.358 56.400 0.048 0.000 0.800 88 E CB 0.133 29.875 29.700 0.071 0.000 0.746 88 E HN 0.021 nan 8.360 nan 0.000 0.452 89 R N 0.650 121.157 120.500 0.012 0.000 2.073 89 R HA -0.105 4.235 4.340 0.001 0.000 0.229 89 R C 2.317 178.535 176.300 -0.138 0.000 1.120 89 R CA 1.138 57.163 56.100 -0.126 0.000 0.967 89 R CB -0.964 29.088 30.300 -0.415 0.000 0.862 89 R HN 0.299 nan 8.270 nan 0.000 0.436 90 L N 1.006 122.172 121.223 -0.095 0.000 2.042 90 L HA -0.156 4.184 4.340 0.001 0.000 0.210 90 L C 1.950 178.789 176.870 -0.050 0.000 1.076 90 L CA 1.960 56.756 54.840 -0.074 0.000 0.749 90 L CB -0.654 41.385 42.059 -0.034 0.000 0.893 90 L HN 0.342 nan 8.230 nan 0.000 0.432 91 Q N -0.881 118.901 119.800 -0.030 0.000 2.167 91 Q HA -0.238 4.103 4.340 0.001 0.000 0.202 91 Q C 2.155 178.139 176.000 -0.027 0.000 0.970 91 Q CA 1.629 57.419 55.803 -0.021 0.000 0.855 91 Q CB -0.131 28.603 28.738 -0.007 0.000 0.911 91 Q HN 0.684 nan 8.270 nan 0.000 0.438 92 E N 0.109 120.287 120.200 -0.037 0.000 2.072 92 E HA -0.163 4.187 4.350 0.001 0.000 0.191 92 E C 1.914 178.486 176.600 -0.048 0.000 0.985 92 E CA 1.037 57.414 56.400 -0.038 0.000 0.801 92 E CB 0.210 29.884 29.700 -0.045 0.000 0.750 92 E HN 0.133 nan 8.360 nan 0.000 0.452 93 V N 1.527 121.401 119.914 -0.067 0.000 2.343 93 V HA -0.242 3.879 4.120 0.001 0.000 0.247 93 V C 2.058 178.124 176.094 -0.047 0.000 1.051 93 V CA 2.167 64.426 62.300 -0.067 0.000 1.036 93 V CB -0.481 31.287 31.823 -0.092 0.000 0.654 93 V HN 0.298 nan 8.190 nan 0.000 0.451 94 E N 0.276 120.452 120.200 -0.040 0.000 2.150 94 E HA -0.159 4.191 4.350 0.001 0.000 0.193 94 E C 2.299 178.886 176.600 -0.023 0.000 0.985 94 E CA 1.187 57.569 56.400 -0.029 0.000 0.814 94 E CB -0.309 29.377 29.700 -0.024 0.000 0.752 94 E HN 0.611 nan 8.360 nan 0.000 0.466 95 A N 1.540 124.347 122.820 -0.022 0.000 1.898 95 A HA -0.178 4.143 4.320 0.001 0.000 0.216 95 A C 2.148 179.721 177.584 -0.018 0.000 1.181 95 A CA 1.480 53.506 52.037 -0.017 0.000 0.620 95 A CB -0.295 18.696 19.000 -0.015 0.000 0.819 95 A HN -0.004 nan 8.150 nan 0.000 0.442 96 R N 0.243 120.730 120.500 -0.022 0.000 2.092 96 R HA 0.070 4.411 4.340 0.001 0.000 0.231 96 R C 1.707 177.995 176.300 -0.020 0.000 1.119 96 R CA 1.419 57.506 56.100 -0.021 0.000 0.970 96 R CB -0.813 29.471 30.300 -0.026 0.000 0.864 96 R HN 0.574 nan 8.270 nan 0.000 0.440 97 I N 0.156 120.713 120.570 -0.022 0.000 2.179 97 I HA -0.256 3.915 4.170 0.001 0.000 0.242 97 I C 2.221 178.329 176.117 -0.015 0.000 1.088 97 I CA 1.425 62.713 61.300 -0.020 0.000 1.357 97 I CB -0.435 37.552 38.000 -0.022 0.000 1.051 97 I HN 0.258 nan 8.210 nan 0.000 0.409 98 A N 0.569 123.381 122.820 -0.014 0.000 1.902 98 A HA -0.233 4.088 4.320 0.001 0.000 0.217 98 A C 2.179 179.757 177.584 -0.009 0.000 1.181 98 A CA 1.780 53.811 52.037 -0.011 0.000 0.623 98 A CB -0.596 18.398 19.000 -0.010 0.000 0.818 98 A HN 0.487 nan 8.150 nan 0.000 0.443 99 E N -0.173 120.021 120.200 -0.010 0.000 2.072 99 E HA -0.126 4.224 4.350 0.001 0.000 0.191 99 E C 1.938 178.533 176.600 -0.008 0.000 0.985 99 E CA 1.124 57.519 56.400 -0.009 0.000 0.801 99 E CB -0.299 29.395 29.700 -0.009 0.000 0.750 99 E HN 0.623 nan 8.360 nan 0.000 0.452 100 L N 0.851 122.068 121.223 -0.010 0.000 2.109 100 L HA -0.190 4.151 4.340 0.001 0.000 0.207 100 L C 2.532 179.398 176.870 -0.008 0.000 1.086 100 L CA 1.104 55.938 54.840 -0.009 0.000 0.760 100 L CB -0.282 41.770 42.059 -0.011 0.000 0.910 100 L HN 0.123 nan 8.230 nan 0.000 0.437 101 Q N -0.989 118.806 119.800 -0.008 0.000 2.170 101 Q HA -0.204 4.136 4.340 0.001 0.000 0.203 101 Q C 2.447 178.444 176.000 -0.005 0.000 0.976 101 Q CA 1.636 57.435 55.803 -0.007 0.000 0.858 101 Q CB -0.141 28.593 28.738 -0.008 0.000 0.907 101 Q HN 0.371 nan 8.270 nan 0.000 0.433 102 S N 0.344 116.041 115.700 -0.005 0.000 2.356 102 S HA -0.146 4.324 4.470 0.001 0.000 0.223 102 S C 1.923 176.521 174.600 -0.003 0.000 1.032 102 S CA 1.115 59.313 58.200 -0.004 0.000 1.005 102 S CB -0.027 63.171 63.200 -0.004 0.000 0.867 102 S HN 0.290 nan 8.310 nan 0.000 0.449 103 M N 0.786 120.384 119.600 -0.004 0.000 2.132 103 M HA -0.093 4.387 4.480 0.001 0.000 0.263 103 M C 2.554 178.853 176.300 -0.003 0.000 1.065 103 M CA 1.377 56.675 55.300 -0.003 0.000 1.122 103 M CB -0.541 32.057 32.600 -0.004 0.000 1.365 103 M HN 0.343 nan 8.290 nan 0.000 0.411 104 Q N 1.333 121.131 119.800 -0.003 0.000 2.061 104 Q HA -0.177 4.163 4.340 0.001 0.000 0.204 104 Q C 1.977 177.976 176.000 -0.002 0.000 0.984 104 Q CA 1.864 57.665 55.803 -0.003 0.000 0.846 104 Q CB -0.204 28.532 28.738 -0.004 0.000 0.902 104 Q HN 0.505 nan 8.270 nan 0.000 0.421 105 R N -0.411 120.088 120.500 -0.002 0.000 2.073 105 R HA -0.076 4.264 4.340 0.001 0.000 0.234 105 R C 2.602 178.902 176.300 0.000 0.000 1.134 105 R CA 1.598 57.698 56.100 -0.001 0.000 0.952 105 R CB -0.220 30.079 30.300 -0.001 0.000 0.850 105 R HN 0.186 nan 8.270 nan 0.000 0.433 106 S N 1.246 116.946 115.700 0.000 0.000 2.355 106 S HA -0.073 4.397 4.470 0.001 0.000 0.222 106 S C 2.030 176.631 174.600 0.002 0.000 1.031 106 S CA 1.006 59.207 58.200 0.001 0.000 0.993 106 S CB -0.195 63.005 63.200 0.001 0.000 0.859 106 S HN 0.188 nan 8.310 nan 0.000 0.453 107 L N 1.198 122.422 121.223 0.001 0.000 2.046 107 L HA -0.171 4.169 4.340 0.001 0.000 0.208 107 L C 2.787 179.659 176.870 0.003 0.000 1.077 107 L CA 1.297 56.138 54.840 0.002 0.000 0.747 107 L CB -0.499 41.560 42.059 0.001 0.000 0.896 107 L HN 0.292 nan 8.230 nan 0.000 0.432 108 Q N 0.477 120.279 119.800 0.002 0.000 2.084 108 Q HA -0.197 4.143 4.340 0.001 0.000 0.202 108 Q C 2.245 178.248 176.000 0.005 0.000 0.978 108 Q CA 1.666 57.471 55.803 0.003 0.000 0.844 108 Q CB -0.022 28.716 28.738 0.001 0.000 0.898 108 Q HN 0.306 nan 8.270 nan 0.000 0.426 109 R N -0.457 120.046 120.500 0.005 0.000 2.075 109 R HA -0.059 4.281 4.340 0.001 0.000 0.232 109 R C 2.411 178.716 176.300 0.009 0.000 1.126 109 R CA 1.432 57.536 56.100 0.006 0.000 0.963 109 R CB -0.422 29.881 30.300 0.005 0.000 0.858 109 R HN 0.302 nan 8.270 nan 0.000 0.435 110 L N 0.654 121.882 121.223 0.009 0.000 2.046 110 L HA -0.208 4.133 4.340 0.001 0.000 0.208 110 L C 2.280 179.158 176.870 0.014 0.000 1.077 110 L CA 1.457 56.304 54.840 0.011 0.000 0.747 110 L CB -0.555 41.509 42.059 0.009 0.000 0.896 110 L HN 0.257 nan 8.230 nan 0.000 0.432 111 N N 0.130 118.837 118.700 0.011 0.000 2.043 111 N HA -0.230 4.511 4.740 0.001 0.000 0.193 111 N C 1.485 177.003 175.510 0.014 0.000 1.037 111 N CA 1.788 54.845 53.050 0.012 0.000 0.851 111 N CB 0.002 38.494 38.487 0.008 0.000 1.027 111 N HN 0.171 nan 8.380 nan 0.000 0.422 112 D N -0.397 120.009 120.400 0.011 0.000 2.218 112 D HA -0.080 4.561 4.640 0.001 0.000 0.204 112 D C 1.500 177.808 176.300 0.014 0.000 0.976 112 D CA 1.118 55.124 54.000 0.010 0.000 0.853 112 D CB -0.371 40.434 40.800 0.007 0.000 0.939 112 D HN 0.500 nan 8.370 nan 0.000 0.481 113 A N -0.310 122.521 122.820 0.018 0.000 2.123 113 A HA 0.025 4.346 4.320 0.001 0.000 0.214 113 A C 1.255 178.860 177.584 0.035 0.000 1.152 113 A CA -0.037 52.014 52.037 0.023 0.000 0.728 113 A CB -0.085 18.929 19.000 0.024 0.000 0.814 113 A HN 0.352 nan 8.150 nan 0.000 0.464 114 C N 0.243 119.565 119.300 0.037 0.000 2.388 114 C HA 0.372 4.832 4.460 0.001 0.000 0.362 114 C C 2.257 177.277 174.990 0.050 0.000 1.266 114 C CA -0.635 58.415 59.018 0.054 0.000 2.028 114 C CB -0.235 27.535 27.740 0.049 0.000 2.440 114 C HN 0.729 nan 8.230 nan 0.000 0.547 115 C N 3.602 122.944 119.300 0.070 0.000 2.432 115 C HA 0.263 4.724 4.460 0.001 0.000 0.280 115 C C 1.957 176.972 174.990 0.042 0.000 1.353 115 C CA 0.626 59.668 59.018 0.041 0.000 1.766 115 C CB -1.823 25.929 27.740 0.020 0.000 1.924 115 C HN 1.915 nan 8.230 nan 0.000 0.509 116 G N 1.352 110.189 108.800 0.061 0.000 2.225 116 G HA2 -0.171 3.790 3.960 0.001 0.000 0.267 116 G HA3 -0.171 3.790 3.960 0.001 0.000 0.267 116 G C 0.136 175.064 174.900 0.048 0.000 1.024 116 G CA 1.310 46.439 45.100 0.048 0.000 0.784 116 G HN 1.278 nan 8.290 nan 0.000 0.507 117 T N -4.600 109.995 114.554 0.069 0.000 2.768 117 T HA 0.788 5.138 4.350 0.001 0.000 0.268 117 T C 1.722 176.476 174.700 0.089 0.000 0.969 117 T CA 0.452 62.589 62.100 0.061 0.000 1.008 117 T CB 1.214 70.105 68.868 0.039 0.000 1.371 117 T HN 1.306 nan 8.240 nan 0.000 0.587 118 A N -0.664 122.203 122.820 0.078 0.000 2.178 118 A HA 0.008 4.328 4.320 0.001 0.000 0.218 118 A C 1.129 178.798 177.584 0.141 0.000 1.157 118 A CA 0.565 52.652 52.037 0.084 0.000 0.689 118 A CB -1.746 17.290 19.000 0.061 0.000 0.787 118 A HN 0.943 nan 8.150 nan 0.000 0.465 119 H N 1.109 120.204 119.070 0.042 0.000 3.195 119 H HA 0.029 4.585 4.556 0.001 0.000 0.302 119 H C 0.506 175.899 175.328 0.109 0.000 0.950 119 H CA 0.347 56.437 56.048 0.071 0.000 1.398 119 H CB 0.375 30.172 29.762 0.058 0.000 1.377 119 H HN 0.353 nan 8.280 nan 0.000 0.572 120 S N 2.850 118.595 115.700 0.075 0.000 2.546 120 S HA -0.086 4.385 4.470 0.001 0.000 0.290 120 S C 1.497 176.020 174.600 -0.128 0.000 1.290 120 S CA 0.022 58.219 58.200 -0.005 0.000 1.069 120 S CB 0.411 63.634 63.200 0.039 0.000 0.846 120 S HN 0.779 nan 8.310 nan 0.000 0.495 121 S N 4.135 119.774 115.700 -0.101 0.000 2.584 121 S HA -0.066 4.404 4.470 0.001 0.000 0.240 121 S C 1.562 176.053 174.600 -0.181 0.000 0.975 121 S CA 0.818 58.953 58.200 -0.109 0.000 0.949 121 S CB -0.419 62.742 63.200 -0.064 0.000 0.761 121 S HN 0.596 nan 8.310 nan 0.000 0.536 122 V N 0.361 120.089 119.914 -0.310 0.000 2.594 122 V HA -0.138 3.983 4.120 0.001 0.000 0.253 122 V C 1.475 177.247 176.094 -0.536 0.000 1.069 122 V CA 1.551 63.566 62.300 -0.476 0.000 1.082 122 V CB -0.935 30.453 31.823 -0.726 0.000 0.680 122 V HN 0.713 nan 8.190 nan 0.000 0.469 123 Y N -2.132 118.049 120.300 -0.197 0.000 2.467 123 Y HA 0.322 4.873 4.550 0.001 0.000 0.250 123 Y C 1.331 177.157 175.900 -0.123 0.000 1.155 123 Y CA -0.763 57.233 58.100 -0.174 0.000 1.249 123 Y CB -0.141 38.158 38.460 -0.269 0.000 1.146 123 Y HN 0.163 nan 8.280 nan 0.000 0.524 124 C N 2.334 121.623 119.300 -0.017 0.000 2.633 124 C HA 0.040 4.501 4.460 0.001 0.000 0.415 124 C C 2.145 177.154 174.990 0.032 0.000 1.393 124 C CA 0.640 59.669 59.018 0.018 0.000 1.700 124 C CB -0.538 27.198 27.740 -0.006 0.000 2.541 124 C HN 0.699 nan 8.230 nan 0.000 0.603 125 S N 4.782 120.514 115.700 0.054 0.000 2.447 125 S HA -0.106 4.364 4.470 0.001 0.000 0.233 125 S C 1.529 176.144 174.600 0.026 0.000 1.006 125 S CA 1.157 59.382 58.200 0.043 0.000 0.957 125 S CB -0.362 62.867 63.200 0.050 0.000 0.773 125 S HN 0.832 nan 8.310 nan 0.000 0.507 126 I N 1.385 121.969 120.570 0.023 0.000 2.179 126 I HA -0.145 4.026 4.170 0.001 0.000 0.242 126 I C 2.427 178.548 176.117 0.006 0.000 1.088 126 I CA 1.242 62.550 61.300 0.014 0.000 1.357 126 I CB -0.423 37.585 38.000 0.013 0.000 1.051 126 I HN 0.272 nan 8.210 nan 0.000 0.409 127 L N 0.335 121.558 121.223 -0.000 0.000 2.083 127 L HA -0.207 4.134 4.340 0.001 0.000 0.209 127 L C 2.536 179.402 176.870 -0.006 0.000 1.083 127 L CA 1.453 56.288 54.840 -0.009 0.000 0.752 127 L CB -0.597 41.450 42.059 -0.021 0.000 0.899 127 L HN 0.271 nan 8.230 nan 0.000 0.433 128 E N 0.205 120.404 120.200 -0.001 0.000 2.051 128 E HA -0.227 4.123 4.350 0.001 0.000 0.192 128 E C 2.325 178.928 176.600 0.004 0.000 0.991 128 E CA 1.198 57.599 56.400 0.002 0.000 0.799 128 E CB -0.217 29.490 29.700 0.012 0.000 0.748 128 E HN 0.509 nan 8.360 nan 0.000 0.449 129 A N 1.366 124.190 122.820 0.007 0.000 1.902 129 A HA -0.154 4.166 4.320 0.001 0.000 0.217 129 A C 2.215 179.801 177.584 0.003 0.000 1.181 129 A CA 1.067 53.107 52.037 0.006 0.000 0.623 129 A CB -0.647 18.358 19.000 0.008 0.000 0.818 129 A HN 0.133 nan 8.150 nan 0.000 0.443 130 L N -0.535 120.689 121.223 0.001 0.000 2.141 130 L HA -0.151 4.189 4.340 0.001 0.000 0.209 130 L C 2.508 179.376 176.870 -0.003 0.000 1.094 130 L CA 1.017 55.856 54.840 -0.002 0.000 0.763 130 L CB -0.475 41.583 42.059 -0.003 0.000 0.908 130 L HN 0.387 nan 8.230 nan 0.000 0.437 131 E N -0.193 120.004 120.200 -0.004 0.000 2.107 131 E HA -0.164 4.187 4.350 0.001 0.000 0.191 131 E C 2.211 178.810 176.600 -0.003 0.000 0.982 131 E CA 0.866 57.263 56.400 -0.005 0.000 0.809 131 E CB 0.009 29.705 29.700 -0.007 0.000 0.756 131 E HN 0.525 nan 8.360 nan 0.000 0.459 132 Q N -0.131 119.668 119.800 -0.001 0.000 2.089 132 Q HA 0.106 4.447 4.340 0.001 0.000 0.195 132 Q C 1.247 177.247 176.000 0.000 0.000 0.963 132 Q CA 0.938 56.741 55.803 0.000 0.000 0.834 132 Q CB -0.172 28.568 28.738 0.002 0.000 0.906 132 Q HN 0.237 nan 8.270 nan 0.000 0.452 133 G N 0.000 108.800 108.800 0.001 0.000 5.446 133 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 133 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 133 G CA 0.000 45.100 45.100 0.000 0.000 0.502 133 G HN 0.000 nan 8.290 nan 0.000 0.925