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 1q0a_1_A DATA FIRST_RESID 44 DATA SEQUENCE DLQRLKFIRH ARQLGFSLES IRELLSIRID PEHHTCQESK GIVQERLQEV DATA SEQUENCE EARIAELQSM QRSLQRLNDA CCGTAHSSVY CSILEALEQG A 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 44 D HA 0.000 nan 4.640 nan 0.000 0.175 44 D C 0.000 176.295 176.300 -0.009 0.000 2.045 44 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 44 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 45 L N 1.479 122.699 121.223 -0.006 0.000 2.093 45 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 45 L C 2.474 179.341 176.870 -0.004 0.000 1.085 45 L CA 1.199 56.036 54.840 -0.005 0.000 0.755 45 L CB -0.259 41.799 42.059 -0.002 0.000 0.904 45 L HN 0.104 nan 8.230 nan 0.000 0.435 46 Q N 0.783 120.583 119.800 0.000 0.000 2.167 46 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 46 Q C 2.222 178.235 176.000 0.021 0.000 0.970 46 Q CA 1.508 57.318 55.803 0.012 0.000 0.855 46 Q CB -0.170 28.574 28.738 0.010 0.000 0.911 46 Q HN 0.294 nan 8.270 nan 0.000 0.438 47 R N -0.905 119.595 120.500 -0.000 0.000 2.092 47 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 47 R C 1.647 177.980 176.300 0.055 0.000 1.119 47 R CA 1.068 57.170 56.100 0.004 0.000 0.970 47 R CB -0.186 30.096 30.300 -0.030 0.000 0.864 47 R HN 0.276 nan 8.270 nan 0.000 0.440 48 L N 1.474 122.707 121.223 0.016 0.000 2.046 48 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 48 L C 2.143 178.988 176.870 -0.042 0.000 1.077 48 L CA 1.774 56.614 54.840 0.000 0.000 0.747 48 L CB -0.528 41.523 42.059 -0.012 0.000 0.896 48 L HN 0.123 nan 8.230 nan 0.000 0.432 49 K N -1.551 118.799 120.400 -0.083 0.000 2.057 49 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 49 K C 2.182 178.541 176.600 -0.402 0.000 1.049 49 K CA 1.484 57.596 56.287 -0.290 0.000 0.931 49 K CB -0.479 31.878 32.500 -0.239 0.000 0.714 49 K HN 0.150 nan 8.250 nan 0.000 0.440 50 F N 2.229 122.042 119.950 -0.228 0.000 2.065 50 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 50 F C 2.019 177.775 175.800 -0.073 0.000 1.112 50 F CA 1.483 59.425 58.000 -0.095 0.000 1.212 50 F CB -0.234 38.739 39.000 -0.044 0.000 0.975 50 F HN -0.095 nan 8.300 nan 0.000 0.476 51 I N 0.022 120.651 120.570 0.098 0.000 2.226 51 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 51 I C 2.518 178.608 176.117 -0.045 0.000 1.100 51 I CA 1.504 62.822 61.300 0.029 0.000 1.374 51 I CB -0.516 37.524 38.000 0.068 0.000 1.057 51 I HN 0.108 nan 8.210 nan 0.000 0.413 52 R N -0.192 120.254 120.500 -0.090 0.000 2.081 52 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 52 R C 2.237 178.542 176.300 0.007 0.000 1.131 52 R CA 1.572 57.632 56.100 -0.066 0.000 0.960 52 R CB -0.625 29.605 30.300 -0.116 0.000 0.856 52 R HN 0.542 nan 8.270 nan 0.000 0.436 53 H N -0.328 118.709 119.070 -0.055 0.000 2.387 53 H HA -0.028 4.528 4.556 0.000 0.000 0.299 53 H C 2.140 177.425 175.328 -0.072 0.000 1.090 53 H CA 0.642 56.645 56.048 -0.075 0.000 1.332 53 H CB 0.063 29.758 29.762 -0.112 0.000 1.386 53 H HN 0.317 nan 8.280 nan 0.000 0.516 54 A N 1.248 124.059 122.820 -0.016 0.000 1.930 54 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 54 A C 2.235 179.936 177.584 0.196 0.000 1.175 54 A CA 1.092 53.178 52.037 0.081 0.000 0.627 54 A CB -0.248 18.672 19.000 -0.134 0.000 0.815 54 A HN 0.309 nan 8.150 nan 0.000 0.443 55 R N -0.451 120.103 120.500 0.090 0.000 2.115 55 R HA -0.111 4.229 4.340 -0.000 0.000 0.230 55 R C 2.265 178.591 176.300 0.042 0.000 1.111 55 R CA 1.443 57.584 56.100 0.069 0.000 0.976 55 R CB -0.270 30.055 30.300 0.041 0.000 0.870 55 R HN 0.668 nan 8.270 nan 0.000 0.445 56 Q N 0.234 120.063 119.800 0.048 0.000 2.291 56 Q HA -0.073 4.267 4.340 -0.000 0.000 0.206 56 Q C 1.504 177.492 176.000 -0.021 0.000 0.976 56 Q CA 0.867 56.683 55.803 0.022 0.000 0.875 56 Q CB 0.144 28.907 28.738 0.042 0.000 0.927 56 Q HN 0.381 nan 8.270 nan 0.000 0.450 57 L N -1.016 120.188 121.223 -0.032 0.000 2.607 57 L HA 0.216 4.556 4.340 -0.000 0.000 0.228 57 L C 0.961 177.656 176.870 -0.292 0.000 1.123 57 L CA 0.220 54.960 54.840 -0.167 0.000 0.890 57 L CB 0.172 42.109 42.059 -0.204 0.000 1.103 57 L HN 0.342 nan 8.230 nan 0.000 0.468 58 G N 0.274 108.984 108.800 -0.149 0.000 2.153 58 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.252 58 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.252 58 G C 0.188 175.011 174.900 -0.128 0.000 0.994 58 G CA -0.294 44.728 45.100 -0.129 0.000 0.698 58 G HN 0.213 nan 8.290 nan 0.000 0.521 59 F N 2.088 122.023 119.950 -0.025 0.000 2.595 59 F HA 0.359 4.885 4.527 -0.000 0.000 0.359 59 F C 1.745 177.538 175.800 -0.012 0.000 1.147 59 F CA 0.527 58.515 58.000 -0.021 0.000 1.341 59 F CB 0.607 39.589 39.000 -0.031 0.000 1.104 59 F HN 0.336 nan 8.300 nan 0.000 0.603 60 S N 3.686 119.510 115.700 0.207 0.000 2.589 60 S HA 0.058 4.528 4.470 -0.000 0.000 0.265 60 S C 1.067 175.728 174.600 0.103 0.000 1.342 60 S CA -0.996 57.272 58.200 0.114 0.000 1.005 60 S CB 0.828 64.080 63.200 0.088 0.000 0.909 60 S HN 0.661 nan 8.310 nan 0.000 0.555 61 L N 1.136 122.397 121.223 0.065 0.000 2.079 61 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 61 L C 2.512 179.407 176.870 0.042 0.000 1.081 61 L CA 1.991 56.861 54.840 0.049 0.000 0.752 61 L CB -1.699 40.381 42.059 0.035 0.000 0.896 61 L HN 0.870 nan 8.230 nan 0.000 0.433 62 E N -1.004 119.220 120.200 0.041 0.000 2.051 62 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 62 E C 2.174 178.789 176.600 0.025 0.000 0.991 62 E CA 1.512 57.931 56.400 0.031 0.000 0.799 62 E CB -0.050 29.669 29.700 0.032 0.000 0.748 62 E HN 0.381 nan 8.360 nan 0.000 0.449 63 S N 0.799 116.527 115.700 0.047 0.000 2.382 63 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 63 S C 2.024 176.584 174.600 -0.066 0.000 1.027 63 S CA 0.768 58.978 58.200 0.016 0.000 0.991 63 S CB -0.157 63.121 63.200 0.130 0.000 0.823 63 S HN 0.203 nan 8.310 nan 0.000 0.469 64 I N 1.068 121.626 120.570 -0.019 0.000 2.315 64 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 64 I C 2.585 178.707 176.117 0.008 0.000 1.117 64 I CA 1.096 62.379 61.300 -0.028 0.000 1.404 64 I CB -0.267 37.750 38.000 0.029 0.000 1.071 64 I HN 0.191 nan 8.210 nan 0.000 0.419 65 R N 0.436 120.940 120.500 0.006 0.000 2.092 65 R HA -0.187 4.153 4.340 -0.000 0.000 0.231 65 R C 2.202 178.487 176.300 -0.025 0.000 1.119 65 R CA 1.345 57.446 56.100 0.000 0.000 0.970 65 R CB -0.255 30.046 30.300 0.003 0.000 0.864 65 R HN 0.415 nan 8.270 nan 0.000 0.440 66 E N 1.018 121.195 120.200 -0.038 0.000 2.107 66 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 66 E C 1.929 178.471 176.600 -0.098 0.000 0.982 66 E CA 0.654 57.013 56.400 -0.068 0.000 0.809 66 E CB 0.084 29.751 29.700 -0.055 0.000 0.756 66 E HN 0.257 nan 8.360 nan 0.000 0.459 67 L N 0.595 121.775 121.223 -0.072 0.000 2.083 67 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 67 L C 2.500 179.387 176.870 0.027 0.000 1.083 67 L CA 0.781 55.611 54.840 -0.017 0.000 0.752 67 L CB -0.255 41.788 42.059 -0.027 0.000 0.899 67 L HN 0.261 nan 8.230 nan 0.000 0.433 68 L N -0.660 120.580 121.223 0.027 0.000 2.093 68 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 68 L C 2.844 179.628 176.870 -0.144 0.000 1.085 68 L CA 1.450 56.243 54.840 -0.078 0.000 0.755 68 L CB -0.495 41.553 42.059 -0.018 0.000 0.904 68 L HN 0.389 nan 8.230 nan 0.000 0.435 69 S N -0.202 115.420 115.700 -0.130 0.000 2.383 69 S HA -0.117 4.353 4.470 -0.000 0.000 0.227 69 S C 1.898 176.341 174.600 -0.263 0.000 1.026 69 S CA 0.769 58.878 58.200 -0.152 0.000 0.981 69 S CB -0.556 62.564 63.200 -0.133 0.000 0.818 69 S HN 0.344 nan 8.310 nan 0.000 0.472 70 I N 1.799 122.152 120.570 -0.363 0.000 2.252 70 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 70 I C 3.026 179.044 176.117 -0.165 0.000 1.102 70 I CA 1.335 62.387 61.300 -0.413 0.000 1.385 70 I CB -0.322 37.510 38.000 -0.280 0.000 1.064 70 I HN 0.302 nan 8.210 nan 0.000 0.414 71 R N 1.016 121.397 120.500 -0.198 0.000 2.091 71 R HA -0.221 4.119 4.340 -0.000 0.000 0.238 71 R C 2.224 178.410 176.300 -0.189 0.000 1.136 71 R CA 1.857 57.799 56.100 -0.263 0.000 0.959 71 R CB -0.266 29.662 30.300 -0.620 0.000 0.856 71 R HN 0.251 nan 8.270 nan 0.000 0.437 72 I N 0.497 120.975 120.570 -0.154 0.000 3.059 72 I HA -0.046 4.124 4.170 -0.000 0.000 0.270 72 I C -0.088 176.026 176.117 -0.004 0.000 1.238 72 I CA 0.935 62.183 61.300 -0.087 0.000 1.478 72 I CB 0.320 38.271 38.000 -0.082 0.000 1.097 72 I HN 0.099 nan 8.210 nan 0.000 0.455 73 D N -0.215 120.219 120.400 0.057 0.000 2.945 73 D HA 0.206 4.846 4.640 -0.000 0.000 0.369 73 D C -1.669 174.773 176.300 0.237 0.000 1.294 73 D CA -1.581 52.524 54.000 0.175 0.000 0.778 73 D CB 0.521 41.471 40.800 0.249 0.000 1.188 73 D HN 0.093 nan 8.370 nan 0.000 0.479 74 P HA -0.184 nan 4.420 nan 0.000 0.217 74 P C 0.928 178.233 177.300 0.008 0.000 1.148 74 P CA 1.039 64.182 63.100 0.071 0.000 0.828 74 P CB 0.428 32.134 31.700 0.010 0.000 0.783 75 E N -1.100 119.043 120.200 -0.095 0.000 2.338 75 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 75 E C 0.628 176.911 176.600 -0.528 0.000 1.007 75 E CA 0.769 56.985 56.400 -0.306 0.000 0.849 75 E CB -0.489 28.966 29.700 -0.408 0.000 0.774 75 E HN 0.632 nan 8.360 nan 0.000 0.506 76 H N -1.122 117.901 119.070 -0.077 0.000 2.512 76 H HA 0.241 4.797 4.556 0.000 0.000 0.276 76 H C -0.280 174.728 175.328 -0.533 0.000 1.126 76 H CA -0.142 55.760 56.048 -0.243 0.000 1.060 76 H CB 0.322 29.927 29.762 -0.261 0.000 1.646 76 H HN 0.018 nan 8.280 nan 0.000 0.571 77 H N -0.451 118.640 119.070 0.034 0.000 2.949 77 H HA 0.450 5.006 4.556 -0.000 0.000 0.356 77 H C 0.023 175.353 175.328 0.004 0.000 1.212 77 H CA -0.441 55.622 56.048 0.026 0.000 1.136 77 H CB 2.204 31.980 29.762 0.023 0.000 1.869 77 H HN 0.291 nan 8.280 nan 0.000 0.556 78 T N -2.852 111.784 114.554 0.137 0.000 2.887 78 T HA 0.239 4.589 4.350 -0.000 0.000 0.292 78 T C 1.117 175.855 174.700 0.064 0.000 1.087 78 T CA -0.595 61.547 62.100 0.070 0.000 1.009 78 T CB 0.903 69.798 68.868 0.045 0.000 1.203 78 T HN 0.618 nan 8.240 nan 0.000 0.518 79 C N 0.274 119.600 119.300 0.043 0.000 2.422 79 C HA -0.038 4.422 4.460 -0.000 0.000 0.279 79 C C 2.847 177.860 174.990 0.038 0.000 1.305 79 C CA 1.208 60.248 59.018 0.037 0.000 1.757 79 C CB -1.395 26.362 27.740 0.029 0.000 1.962 79 C HN 1.049 nan 8.230 nan 0.000 0.499 80 Q N 0.868 120.691 119.800 0.038 0.000 2.096 80 Q HA -0.230 4.109 4.340 -0.000 0.000 0.204 80 Q C 2.013 178.039 176.000 0.042 0.000 0.982 80 Q CA 1.828 57.653 55.803 0.037 0.000 0.850 80 Q CB -0.064 28.695 28.738 0.034 0.000 0.901 80 Q HN 0.694 nan 8.270 nan 0.000 0.422 81 E N 0.018 120.250 120.200 0.053 0.000 2.047 81 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 81 E C 2.194 178.812 176.600 0.030 0.000 0.987 81 E CA 1.467 57.898 56.400 0.052 0.000 0.799 81 E CB -0.066 29.685 29.700 0.086 0.000 0.752 81 E HN 0.473 nan 8.360 nan 0.000 0.449 82 S N 1.443 117.159 115.700 0.027 0.000 2.368 82 S HA -0.227 4.243 4.470 -0.000 0.000 0.225 82 S C 2.009 176.624 174.600 0.025 0.000 1.030 82 S CA 1.412 59.618 58.200 0.010 0.000 0.999 82 S CB -0.243 62.968 63.200 0.019 0.000 0.844 82 S HN 0.098 nan 8.310 nan 0.000 0.459 83 K N 1.624 122.047 120.400 0.038 0.000 2.147 83 K HA -0.007 4.313 4.320 -0.000 0.000 0.205 83 K C 2.254 178.887 176.600 0.055 0.000 1.049 83 K CA 1.191 57.507 56.287 0.048 0.000 0.936 83 K CB -0.899 31.626 32.500 0.041 0.000 0.722 83 K HN 0.474 nan 8.250 nan 0.000 0.446 84 G N 1.219 110.048 108.800 0.047 0.000 2.422 84 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 84 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 84 G C 1.448 176.388 174.900 0.066 0.000 1.146 84 G CA 0.863 45.992 45.100 0.049 0.000 0.769 84 G HN 0.264 nan 8.290 nan 0.000 0.547 85 I N 0.261 120.869 120.570 0.064 0.000 2.252 85 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 85 I C 2.734 178.990 176.117 0.233 0.000 1.102 85 I CA 0.447 61.803 61.300 0.094 0.000 1.385 85 I CB -0.227 37.764 38.000 -0.015 0.000 1.064 85 I HN 0.021 nan 8.210 nan 0.000 0.414 86 V N 0.434 120.477 119.914 0.215 0.000 2.358 86 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 86 V C 2.471 178.658 176.094 0.155 0.000 1.047 86 V CA 1.975 64.449 62.300 0.290 0.000 1.035 86 V CB -0.678 31.262 31.823 0.196 0.000 0.658 86 V HN 0.491 nan 8.190 nan 0.000 0.452 87 Q N -0.139 119.722 119.800 0.101 0.000 2.084 87 Q HA -0.274 4.066 4.340 -0.000 0.000 0.202 87 Q C 2.345 178.376 176.000 0.052 0.000 0.978 87 Q CA 2.151 57.990 55.803 0.060 0.000 0.844 87 Q CB -0.133 28.633 28.738 0.047 0.000 0.898 87 Q HN 0.759 nan 8.270 nan 0.000 0.426 88 E N -0.174 120.069 120.200 0.072 0.000 2.077 88 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 88 E C 2.062 178.687 176.600 0.042 0.000 0.989 88 E CA 1.091 57.526 56.400 0.058 0.000 0.800 88 E CB -0.016 29.728 29.700 0.073 0.000 0.746 88 E HN 0.088 nan 8.360 nan 0.000 0.452 89 R N 0.653 121.188 120.500 0.059 0.000 2.115 89 R HA -0.107 4.233 4.340 -0.000 0.000 0.230 89 R C 2.259 178.502 176.300 -0.094 0.000 1.111 89 R CA 0.946 57.013 56.100 -0.055 0.000 0.976 89 R CB -0.817 29.340 30.300 -0.237 0.000 0.870 89 R HN 0.296 nan 8.270 nan 0.000 0.445 90 L N 0.775 121.967 121.223 -0.051 0.000 2.046 90 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 90 L C 1.969 178.818 176.870 -0.036 0.000 1.077 90 L CA 1.871 56.681 54.840 -0.050 0.000 0.747 90 L CB -0.577 41.471 42.059 -0.019 0.000 0.896 90 L HN 0.306 nan 8.230 nan 0.000 0.432 91 Q N -0.757 119.034 119.800 -0.016 0.000 2.084 91 Q HA -0.271 4.069 4.340 -0.000 0.000 0.202 91 Q C 2.167 178.155 176.000 -0.019 0.000 0.978 91 Q CA 1.913 57.709 55.803 -0.011 0.000 0.844 91 Q CB -0.253 28.485 28.738 0.001 0.000 0.898 91 Q HN 0.653 nan 8.270 nan 0.000 0.426 92 E N 0.287 120.473 120.200 -0.024 0.000 2.058 92 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 92 E C 2.011 178.587 176.600 -0.041 0.000 0.997 92 E CA 1.383 57.765 56.400 -0.029 0.000 0.801 92 E CB 0.118 29.799 29.700 -0.032 0.000 0.746 92 E HN 0.140 nan 8.360 nan 0.000 0.450 93 V N 1.483 121.361 119.914 -0.060 0.000 2.332 93 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 93 V C 2.109 178.177 176.094 -0.045 0.000 1.055 93 V CA 2.269 64.531 62.300 -0.064 0.000 1.038 93 V CB -0.544 31.226 31.823 -0.090 0.000 0.651 93 V HN 0.317 nan 8.190 nan 0.000 0.450 94 E N 0.291 120.468 120.200 -0.037 0.000 2.106 94 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 94 E C 2.302 178.889 176.600 -0.021 0.000 0.984 94 E CA 1.219 57.603 56.400 -0.027 0.000 0.806 94 E CB -0.316 29.371 29.700 -0.022 0.000 0.750 94 E HN 0.613 nan 8.360 nan 0.000 0.458 95 A N 1.497 124.305 122.820 -0.020 0.000 1.930 95 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 95 A C 2.142 179.716 177.584 -0.016 0.000 1.175 95 A CA 1.331 53.359 52.037 -0.015 0.000 0.627 95 A CB -0.263 18.729 19.000 -0.012 0.000 0.815 95 A HN -0.014 nan 8.150 nan 0.000 0.443 96 R N 0.286 120.773 120.500 -0.021 0.000 2.092 96 R HA 0.071 4.411 4.340 -0.000 0.000 0.231 96 R C 1.682 177.970 176.300 -0.020 0.000 1.119 96 R CA 1.424 57.511 56.100 -0.021 0.000 0.970 96 R CB -0.759 29.525 30.300 -0.026 0.000 0.864 96 R HN 0.572 nan 8.270 nan 0.000 0.440 97 I N 0.047 120.604 120.570 -0.022 0.000 2.252 97 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 97 I C 2.189 178.297 176.117 -0.015 0.000 1.102 97 I CA 1.273 62.560 61.300 -0.020 0.000 1.385 97 I CB -0.400 37.586 38.000 -0.023 0.000 1.064 97 I HN 0.249 nan 8.210 nan 0.000 0.414 98 A N 0.506 123.318 122.820 -0.014 0.000 1.902 98 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 98 A C 2.189 179.768 177.584 -0.009 0.000 1.181 98 A CA 1.715 53.745 52.037 -0.011 0.000 0.623 98 A CB -0.559 18.436 19.000 -0.010 0.000 0.818 98 A HN 0.426 nan 8.150 nan 0.000 0.443 99 E N -0.192 120.003 120.200 -0.010 0.000 2.051 99 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 99 E C 1.956 178.551 176.600 -0.008 0.000 0.991 99 E CA 1.173 57.568 56.400 -0.008 0.000 0.799 99 E CB -0.277 29.418 29.700 -0.009 0.000 0.748 99 E HN 0.616 nan 8.360 nan 0.000 0.449 100 L N 0.777 121.994 121.223 -0.010 0.000 2.083 100 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 100 L C 2.479 179.344 176.870 -0.008 0.000 1.083 100 L CA 1.150 55.984 54.840 -0.010 0.000 0.752 100 L CB -0.345 41.706 42.059 -0.012 0.000 0.899 100 L HN 0.173 nan 8.230 nan 0.000 0.433 101 Q N -1.040 118.755 119.800 -0.009 0.000 2.167 101 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 101 Q C 2.458 178.454 176.000 -0.006 0.000 0.970 101 Q CA 1.553 57.352 55.803 -0.007 0.000 0.855 101 Q CB -0.086 28.647 28.738 -0.008 0.000 0.911 101 Q HN 0.371 nan 8.270 nan 0.000 0.438 102 S N 0.384 116.081 115.700 -0.005 0.000 2.368 102 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 102 S C 1.946 176.544 174.600 -0.003 0.000 1.029 102 S CA 0.962 59.160 58.200 -0.004 0.000 0.988 102 S CB -0.010 63.187 63.200 -0.004 0.000 0.838 102 S HN 0.275 nan 8.310 nan 0.000 0.462 103 M N 0.872 120.470 119.600 -0.004 0.000 2.117 103 M HA -0.102 4.378 4.480 -0.000 0.000 0.262 103 M C 2.557 178.856 176.300 -0.003 0.000 1.065 103 M CA 1.446 56.744 55.300 -0.003 0.000 1.114 103 M CB -0.540 32.058 32.600 -0.004 0.000 1.361 103 M HN 0.346 nan 8.290 nan 0.000 0.408 104 Q N 1.207 121.004 119.800 -0.004 0.000 2.096 104 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 104 Q C 1.940 177.939 176.000 -0.002 0.000 0.982 104 Q CA 1.804 57.605 55.803 -0.003 0.000 0.850 104 Q CB -0.166 28.570 28.738 -0.004 0.000 0.901 104 Q HN 0.510 nan 8.270 nan 0.000 0.422 105 R N -0.537 119.962 120.500 -0.002 0.000 2.075 105 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 105 R C 2.599 178.899 176.300 0.000 0.000 1.126 105 R CA 1.481 57.581 56.100 -0.001 0.000 0.963 105 R CB -0.147 30.152 30.300 -0.001 0.000 0.858 105 R HN 0.165 nan 8.270 nan 0.000 0.435 106 S N 1.257 116.957 115.700 0.000 0.000 2.368 106 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 106 S C 2.006 176.608 174.600 0.002 0.000 1.029 106 S CA 0.990 59.190 58.200 0.001 0.000 0.988 106 S CB -0.175 63.025 63.200 0.001 0.000 0.838 106 S HN 0.184 nan 8.310 nan 0.000 0.462 107 L N 1.115 122.339 121.223 0.001 0.000 2.083 107 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 107 L C 2.770 179.642 176.870 0.003 0.000 1.083 107 L CA 1.205 56.046 54.840 0.002 0.000 0.752 107 L CB -0.440 41.619 42.059 0.001 0.000 0.899 107 L HN 0.272 nan 8.230 nan 0.000 0.433 108 Q N 0.347 120.149 119.800 0.002 0.000 2.124 108 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 108 Q C 2.227 178.229 176.000 0.005 0.000 0.977 108 Q CA 1.610 57.414 55.803 0.003 0.000 0.850 108 Q CB 0.015 28.753 28.738 0.002 0.000 0.901 108 Q HN 0.300 nan 8.270 nan 0.000 0.429 109 R N -0.496 120.007 120.500 0.005 0.000 2.070 109 R HA -0.087 4.253 4.340 -0.000 0.000 0.233 109 R C 2.409 178.714 176.300 0.009 0.000 1.137 109 R CA 1.633 57.737 56.100 0.006 0.000 0.945 109 R CB -0.592 29.712 30.300 0.005 0.000 0.845 109 R HN 0.266 nan 8.270 nan 0.000 0.430 110 L N 0.723 121.951 121.223 0.008 0.000 2.013 110 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 110 L C 2.297 179.175 176.870 0.013 0.000 1.073 110 L CA 1.575 56.421 54.840 0.011 0.000 0.753 110 L CB -0.620 41.444 42.059 0.008 0.000 0.890 110 L HN 0.294 nan 8.230 nan 0.000 0.432 111 N N 0.068 118.774 118.700 0.011 0.000 2.058 111 N HA -0.209 4.531 4.740 -0.000 0.000 0.191 111 N C 1.475 176.994 175.510 0.014 0.000 1.037 111 N CA 1.673 54.730 53.050 0.012 0.000 0.848 111 N CB -0.003 38.489 38.487 0.008 0.000 1.021 111 N HN 0.202 nan 8.380 nan 0.000 0.422 112 D N -0.298 120.109 120.400 0.011 0.000 2.218 112 D HA -0.070 4.570 4.640 -0.000 0.000 0.204 112 D C 1.567 177.876 176.300 0.014 0.000 0.976 112 D CA 1.037 55.044 54.000 0.011 0.000 0.853 112 D CB -0.352 40.452 40.800 0.008 0.000 0.939 112 D HN 0.475 nan 8.370 nan 0.000 0.481 113 A N 0.025 122.855 122.820 0.018 0.000 2.016 113 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 113 A C 1.394 179.000 177.584 0.035 0.000 1.162 113 A CA 0.096 52.147 52.037 0.023 0.000 0.662 113 A CB -0.249 18.765 19.000 0.023 0.000 0.812 113 A HN 0.367 nan 8.150 nan 0.000 0.450 114 C N 0.617 119.940 119.300 0.038 0.000 2.527 114 C HA 0.321 4.781 4.460 -0.000 0.000 0.396 114 C C 2.294 177.317 174.990 0.055 0.000 1.289 114 C CA -0.615 58.436 59.018 0.055 0.000 2.047 114 C CB -0.438 27.330 27.740 0.046 0.000 2.568 114 C HN 0.732 nan 8.230 nan 0.000 0.573 115 C N 3.713 123.062 119.300 0.082 0.000 2.446 115 C HA 0.267 4.727 4.460 -0.000 0.000 0.279 115 C C 1.983 177.004 174.990 0.051 0.000 1.366 115 C CA 0.562 59.614 59.018 0.055 0.000 1.763 115 C CB -1.821 25.947 27.740 0.047 0.000 1.929 115 C HN 1.887 nan 8.230 nan 0.000 0.509 116 G N 1.382 110.222 108.800 0.067 0.000 2.225 116 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.267 116 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.267 116 G C 0.154 175.085 174.900 0.051 0.000 1.024 116 G CA 1.336 46.467 45.100 0.051 0.000 0.784 116 G HN 1.246 nan 8.290 nan 0.000 0.507 117 T N -4.471 110.127 114.554 0.073 0.000 2.819 117 T HA 0.776 5.126 4.350 -0.000 0.000 0.271 117 T C 1.728 176.482 174.700 0.091 0.000 0.986 117 T CA 0.469 62.608 62.100 0.064 0.000 0.989 117 T CB 1.212 70.107 68.868 0.044 0.000 1.396 117 T HN 1.300 nan 8.240 nan 0.000 0.597 118 A N -0.716 122.152 122.820 0.080 0.000 2.225 118 A HA 0.039 4.359 4.320 -0.000 0.000 0.215 118 A C 1.083 178.754 177.584 0.146 0.000 1.164 118 A CA 0.409 52.498 52.037 0.086 0.000 0.710 118 A CB -1.766 17.271 19.000 0.061 0.000 0.780 118 A HN 0.941 nan 8.150 nan 0.000 0.473 119 H N 1.006 120.104 119.070 0.047 0.000 3.173 119 H HA 0.047 4.603 4.556 0.000 0.000 0.311 119 H C 0.538 175.930 175.328 0.107 0.000 0.972 119 H CA 0.316 56.412 56.048 0.080 0.000 1.384 119 H CB 0.397 30.201 29.762 0.070 0.000 1.349 119 H HN 0.343 nan 8.280 nan 0.000 0.582 120 S N 2.737 118.514 115.700 0.127 0.000 2.546 120 S HA -0.083 4.387 4.470 -0.000 0.000 0.290 120 S C 1.481 175.987 174.600 -0.157 0.000 1.290 120 S CA 0.002 58.198 58.200 -0.007 0.000 1.069 120 S CB 0.432 63.638 63.200 0.011 0.000 0.846 120 S HN 0.777 nan 8.310 nan 0.000 0.495 121 S N 3.855 119.481 115.700 -0.124 0.000 2.547 121 S HA -0.100 4.370 4.470 -0.000 0.000 0.235 121 S C 1.738 176.219 174.600 -0.197 0.000 0.980 121 S CA 0.800 58.922 58.200 -0.131 0.000 0.941 121 S CB -0.952 62.202 63.200 -0.077 0.000 0.763 121 S HN 1.039 nan 8.310 nan 0.000 0.532 122 V N -2.027 117.692 119.914 -0.325 0.000 2.759 122 V HA -0.000 4.120 4.120 -0.000 0.000 0.256 122 V C 1.591 177.386 176.094 -0.498 0.000 1.080 122 V CA 0.951 62.983 62.300 -0.447 0.000 1.101 122 V CB -1.535 29.905 31.823 -0.638 0.000 0.698 122 V HN 0.613 nan 8.190 nan 0.000 0.477 123 Y N -0.770 119.411 120.300 -0.198 0.000 2.467 123 Y HA 0.446 4.996 4.550 0.000 0.000 0.250 123 Y C 1.684 177.483 175.900 -0.169 0.000 1.155 123 Y CA -0.561 57.421 58.100 -0.197 0.000 1.249 123 Y CB -0.049 38.225 38.460 -0.311 0.000 1.146 123 Y HN 0.288 nan 8.280 nan 0.000 0.524 124 C N 2.316 121.583 119.300 -0.056 0.000 2.648 124 C HA 0.033 4.493 4.460 -0.000 0.000 0.415 124 C C 2.116 177.116 174.990 0.015 0.000 1.366 124 C CA 0.595 59.604 59.018 -0.015 0.000 1.756 124 C CB -0.521 27.201 27.740 -0.030 0.000 2.549 124 C HN 0.685 nan 8.230 nan 0.000 0.597 125 S N 4.779 120.503 115.700 0.040 0.000 2.423 125 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 125 S C 1.518 176.130 174.600 0.021 0.000 1.014 125 S CA 1.163 59.384 58.200 0.036 0.000 0.965 125 S CB -0.352 62.876 63.200 0.045 0.000 0.785 125 S HN 0.834 nan 8.310 nan 0.000 0.495 126 I N 1.395 121.975 120.570 0.017 0.000 2.202 126 I HA -0.126 4.044 4.170 -0.000 0.000 0.242 126 I C 2.393 178.511 176.117 0.002 0.000 1.091 126 I CA 1.143 62.449 61.300 0.010 0.000 1.368 126 I CB -0.413 37.592 38.000 0.009 0.000 1.058 126 I HN 0.267 nan 8.210 nan 0.000 0.410 127 L N 0.354 121.574 121.223 -0.004 0.000 2.083 127 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 127 L C 2.608 179.473 176.870 -0.009 0.000 1.083 127 L CA 1.451 56.284 54.840 -0.012 0.000 0.752 127 L CB -0.567 41.477 42.059 -0.025 0.000 0.899 127 L HN 0.319 nan 8.230 nan 0.000 0.433 128 E N 0.397 120.595 120.200 -0.004 0.000 2.072 128 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 128 E C 2.236 178.838 176.600 0.003 0.000 0.985 128 E CA 1.140 57.540 56.400 0.000 0.000 0.801 128 E CB 0.020 29.726 29.700 0.010 0.000 0.750 128 E HN 0.441 nan 8.360 nan 0.000 0.452 129 A N 1.003 123.826 122.820 0.005 0.000 1.902 129 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 129 A C 2.180 179.765 177.584 0.002 0.000 1.181 129 A CA 1.143 53.183 52.037 0.005 0.000 0.623 129 A CB -0.630 18.374 19.000 0.007 0.000 0.818 129 A HN 0.320 nan 8.150 nan 0.000 0.443 130 L N -1.182 120.040 121.223 -0.000 0.000 2.201 130 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 130 L C 2.559 179.427 176.870 -0.004 0.000 1.105 130 L CA 1.347 56.185 54.840 -0.002 0.000 0.775 130 L CB -0.328 41.729 42.059 -0.004 0.000 0.913 130 L HN 0.382 nan 8.230 nan 0.000 0.440 131 E N -0.181 120.017 120.200 -0.004 0.000 2.046 131 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 131 E C 2.222 178.820 176.600 -0.003 0.000 0.982 131 E CA 1.119 57.516 56.400 -0.006 0.000 0.800 131 E CB 0.163 29.858 29.700 -0.008 0.000 0.756 131 E HN 0.297 nan 8.360 nan 0.000 0.449 132 Q N -0.637 119.162 119.800 -0.001 0.000 2.302 132 Q HA 0.206 4.546 4.340 -0.000 0.000 0.202 132 Q C 1.195 177.195 176.000 0.000 0.000 0.936 132 Q CA 0.791 56.594 55.803 0.000 0.000 0.886 132 Q CB 0.373 29.112 28.738 0.002 0.000 0.986 132 Q HN 0.281 nan 8.270 nan 0.000 0.487 133 G N 0.915 109.715 108.800 0.001 0.000 2.553 133 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.242 133 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.242 133 G C -0.221 174.680 174.900 0.002 0.000 1.277 133 G CA -0.057 45.043 45.100 0.001 0.000 0.910 133 G HN 0.628 nan 8.290 nan 0.000 0.576 134 A N 0.000 122.821 122.820 0.001 0.000 2.254 134 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 134 A CA 0.000 52.038 52.037 0.002 0.000 0.836 134 A CB 0.000 19.001 19.000 0.002 0.000 0.831 134 A HN 0.000 nan 8.150 nan 0.000 0.486