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 3ng2_1_A DATA FIRST_RESID 129 DATA SEQUENCE RPSGTVSCPI CMDGYSEIVQ NGRLIVSTEC GHVFCSQCLR DSLKNANTCP DATA SEQUENCE TCRKKINHKR YHPIYI 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 129 R HA 0.000 nan 4.340 nan 0.000 0.208 129 R C 0.000 176.294 176.300 -0.010 0.000 0.893 129 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 129 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 130 P HA 0.156 nan 4.420 nan 0.000 0.271 130 P C -0.564 176.728 177.300 -0.015 0.000 1.233 130 P CA -0.065 63.028 63.100 -0.011 0.000 0.789 130 P CB 0.285 31.980 31.700 -0.009 0.000 0.951 131 S N 0.029 115.719 115.700 -0.016 0.000 2.626 131 S HA 0.277 4.529 4.470 -0.363 0.000 0.303 131 S C 1.442 176.029 174.600 -0.022 0.000 1.256 131 S CA 1.083 59.272 58.200 -0.018 0.000 1.069 131 S CB -0.596 62.594 63.200 -0.016 0.000 0.807 131 S HN 0.995 nan 8.310 nan 0.000 0.500 132 G N 2.874 111.658 108.800 -0.027 0.000 2.175 132 G HA2 -0.238 3.504 3.960 -0.363 0.000 0.244 132 G HA3 -0.238 3.504 3.960 -0.363 0.000 0.244 132 G C 0.105 174.981 174.900 -0.040 0.000 0.982 132 G CA 0.035 45.113 45.100 -0.036 0.000 0.641 132 G HN 0.747 nan 8.290 nan 0.000 0.527 133 T N 1.256 115.793 114.554 -0.029 0.000 2.761 133 T HA 0.476 4.608 4.350 -0.363 0.000 0.296 133 T C 0.429 175.119 174.700 -0.017 0.000 0.934 133 T CA -0.123 61.965 62.100 -0.019 0.000 1.091 133 T CB 2.224 71.088 68.868 -0.007 0.000 0.896 133 T HN 0.415 nan 8.240 nan 0.000 0.515 134 V N 5.066 124.975 119.914 -0.007 0.000 2.320 134 V HA 0.513 4.415 4.120 -0.363 0.000 0.265 134 V C 0.321 176.464 176.094 0.081 0.000 1.048 134 V CA -0.405 61.909 62.300 0.023 0.000 0.865 134 V CB -0.072 31.756 31.823 0.009 0.000 1.043 134 V HN 1.089 nan 8.190 nan 0.000 0.474 135 S N 3.445 119.168 115.700 0.040 0.000 2.638 135 S HA 0.475 4.727 4.470 -0.363 0.000 0.274 135 S C -0.752 173.857 174.600 0.014 0.000 1.157 135 S CA -0.804 57.424 58.200 0.047 0.000 0.826 135 S CB 1.628 64.851 63.200 0.039 0.000 1.139 135 S HN 0.612 nan 8.310 nan 0.000 0.474 136 C N 3.393 122.716 119.300 0.038 0.000 2.347 136 C HA 0.659 4.901 4.460 -0.363 0.000 0.353 136 C C -1.127 173.893 174.990 0.049 0.000 1.273 136 C CA -1.699 57.352 59.018 0.056 0.000 1.861 136 C CB 0.653 28.459 27.740 0.110 0.000 2.420 136 C HN 0.789 nan 8.230 nan 0.000 0.542 137 P HA -0.007 nan 4.420 nan 0.000 0.231 137 P C 1.305 178.658 177.300 0.088 0.000 1.168 137 P CA 1.231 64.354 63.100 0.038 0.000 0.779 137 P CB 0.216 31.914 31.700 -0.004 0.000 0.844 138 I N 0.588 121.247 120.570 0.149 0.000 2.270 138 I HA -0.153 3.799 4.170 -0.363 0.000 0.239 138 I C 2.751 178.913 176.117 0.074 0.000 1.080 138 I CA 1.491 62.864 61.300 0.120 0.000 1.383 138 I CB -0.808 37.277 38.000 0.142 0.000 1.097 138 I HN 0.059 nan 8.210 nan 0.000 0.420 139 C N -0.367 118.976 119.300 0.073 0.000 2.495 139 C HA 0.192 4.434 4.460 -0.363 0.000 0.275 139 C C 1.717 176.730 174.990 0.039 0.000 1.392 139 C CA -0.448 58.598 59.018 0.047 0.000 1.766 139 C CB 0.229 27.994 27.740 0.042 0.000 1.933 139 C HN 0.656 nan 8.230 nan 0.000 0.519 140 M N 0.034 119.661 119.600 0.044 0.000 2.943 140 M HA -0.124 4.138 4.480 -0.363 0.000 0.198 140 M C -0.954 175.363 176.300 0.028 0.000 0.606 140 M CA 0.866 56.185 55.300 0.032 0.000 0.744 140 M CB -2.750 29.864 32.600 0.025 0.000 2.671 140 M HN 0.497 nan 8.290 nan 0.000 0.342 141 D N 1.282 121.700 120.400 0.030 0.000 2.424 141 D HA 0.480 4.902 4.640 -0.363 0.000 0.244 141 D C 1.159 177.478 176.300 0.032 0.000 1.134 141 D CA 0.815 54.829 54.000 0.023 0.000 0.881 141 D CB 0.738 41.546 40.800 0.014 0.000 1.191 141 D HN 0.395 nan 8.370 nan 0.000 0.445 142 G N 0.677 109.497 108.800 0.034 0.000 2.580 142 G HA2 0.033 3.775 3.960 -0.363 0.000 0.278 142 G HA3 0.033 3.775 3.960 -0.363 0.000 0.278 142 G C 0.698 175.644 174.900 0.076 0.000 1.212 142 G CA -0.404 44.733 45.100 0.062 0.000 0.939 142 G HN 0.521 nan 8.290 nan 0.000 0.513 143 Y N 0.559 120.861 120.300 0.003 0.000 2.062 143 Y HA -0.295 4.036 4.550 -0.365 0.000 0.276 143 Y C 3.038 178.942 175.900 0.007 0.000 1.189 143 Y CA 2.786 60.889 58.100 0.004 0.000 1.130 143 Y CB -0.379 38.081 38.460 0.001 0.000 0.959 143 Y HN 0.371 nan 8.280 nan 0.000 0.499 144 S N -0.041 115.624 115.700 -0.059 0.000 2.356 144 S HA -0.205 4.047 4.470 -0.363 0.000 0.223 144 S C 1.676 176.185 174.600 -0.152 0.000 1.032 144 S CA 1.509 59.625 58.200 -0.140 0.000 1.005 144 S CB -0.336 62.877 63.200 0.023 0.000 0.867 144 S HN 0.550 nan 8.310 nan 0.000 0.449 145 E N 1.102 121.254 120.200 -0.080 0.000 2.118 145 E HA -0.099 4.033 4.350 -0.363 0.000 0.195 145 E C 1.832 178.382 176.600 -0.083 0.000 0.992 145 E CA 0.978 57.342 56.400 -0.060 0.000 0.804 145 E CB -0.293 29.393 29.700 -0.023 0.000 0.741 145 E HN 0.512 nan 8.360 nan 0.000 0.458 146 I N 0.040 120.540 120.570 -0.117 0.000 2.162 146 I HA -0.209 3.743 4.170 -0.363 0.000 0.238 146 I C 2.359 178.385 176.117 -0.152 0.000 1.076 146 I CA 1.045 62.279 61.300 -0.111 0.000 1.353 146 I CB -0.387 37.560 38.000 -0.088 0.000 1.063 146 I HN 0.095 nan 8.210 nan 0.000 0.408 147 V N -1.620 118.125 119.914 -0.283 0.000 2.667 147 V HA -0.164 3.738 4.120 -0.363 0.000 0.252 147 V C 1.965 177.963 176.094 -0.159 0.000 1.065 147 V CA 1.208 63.360 62.300 -0.247 0.000 1.083 147 V CB -0.948 30.639 31.823 -0.394 0.000 0.692 147 V HN 0.453 nan 8.190 nan 0.000 0.468 148 Q N 0.817 120.523 119.800 -0.156 0.000 2.378 148 Q HA 0.058 4.180 4.340 -0.363 0.000 0.205 148 Q C 0.994 176.958 176.000 -0.060 0.000 0.954 148 Q CA 0.961 56.709 55.803 -0.091 0.000 0.901 148 Q CB -0.120 28.572 28.738 -0.076 0.000 0.981 148 Q HN 0.690 nan 8.270 nan 0.000 0.483 149 N N -0.641 118.022 118.700 -0.062 0.000 2.273 149 N HA 0.099 4.621 4.740 -0.363 0.000 0.231 149 N C 0.467 175.957 175.510 -0.033 0.000 1.134 149 N CA 0.704 53.730 53.050 -0.040 0.000 0.856 149 N CB 1.583 40.050 38.487 -0.034 0.000 1.068 149 N HN 0.321 nan 8.380 nan 0.000 0.510 150 G N 1.213 109.990 108.800 -0.038 0.000 2.176 150 G HA2 -0.305 3.437 3.960 -0.363 0.000 0.253 150 G HA3 -0.305 3.437 3.960 -0.363 0.000 0.253 150 G C 0.342 175.229 174.900 -0.022 0.000 0.979 150 G CA -0.020 45.064 45.100 -0.026 0.000 0.641 150 G HN 0.321 nan 8.290 nan 0.000 0.530 151 R N -0.780 119.702 120.500 -0.029 0.000 2.549 151 R HA 0.863 4.984 4.340 -0.363 0.000 0.259 151 R C 0.481 176.767 176.300 -0.023 0.000 1.095 151 R CA -0.468 55.621 56.100 -0.018 0.000 1.148 151 R CB 0.679 30.971 30.300 -0.013 0.000 1.181 151 R HN 0.226 nan 8.270 nan 0.000 0.571 152 L N 0.975 122.198 121.223 0.000 0.000 2.323 152 L HA 0.492 4.614 4.340 -0.363 0.000 0.265 152 L C -0.545 176.349 176.870 0.039 0.000 1.012 152 L CA -1.250 53.598 54.840 0.014 0.000 0.820 152 L CB 1.604 43.680 42.059 0.027 0.000 1.334 152 L HN 0.322 nan 8.230 nan 0.000 0.427 153 I N 2.689 123.297 120.570 0.064 0.000 2.529 153 I HA 0.266 4.218 4.170 -0.363 0.000 0.284 153 I C 0.206 176.378 176.117 0.092 0.000 1.082 153 I CA -0.120 61.238 61.300 0.098 0.000 1.406 153 I CB 1.116 39.203 38.000 0.145 0.000 1.405 153 I HN 0.287 nan 8.210 nan 0.000 0.548 154 V N 2.579 122.561 119.914 0.113 0.000 2.962 154 V HA 0.808 4.709 4.120 -0.363 0.000 0.313 154 V C -0.398 175.779 176.094 0.139 0.000 1.099 154 V CA -0.617 61.753 62.300 0.117 0.000 0.971 154 V CB 1.992 33.887 31.823 0.121 0.000 1.028 154 V HN 0.757 nan 8.190 nan 0.000 0.430 155 S N 1.614 117.380 115.700 0.111 0.000 2.521 155 S HA 0.732 4.984 4.470 -0.363 0.000 0.295 155 S C 0.040 174.709 174.600 0.114 0.000 1.098 155 S CA 0.136 58.398 58.200 0.103 0.000 0.999 155 S CB 1.601 64.822 63.200 0.034 0.000 1.034 155 S HN 1.626 nan 8.310 nan 0.000 0.483 156 T N 1.276 115.925 114.554 0.158 0.000 2.766 156 T HA 0.244 4.376 4.350 -0.363 0.000 0.295 156 T C 1.310 176.023 174.700 0.021 0.000 1.024 156 T CA 0.053 62.218 62.100 0.109 0.000 1.018 156 T CB 0.381 69.355 68.868 0.176 0.000 1.002 156 T HN 0.796 nan 8.240 nan 0.000 0.532 157 E N -0.601 119.602 120.200 0.006 0.000 2.265 157 E HA -0.125 4.007 4.350 -0.363 0.000 0.196 157 E C 1.763 178.323 176.600 -0.066 0.000 0.996 157 E CA 1.163 57.546 56.400 -0.028 0.000 0.832 157 E CB -0.834 28.851 29.700 -0.026 0.000 0.756 157 E HN 0.784 nan 8.360 nan 0.000 0.491 158 C N -0.497 118.750 119.300 -0.087 0.000 2.576 158 C HA 0.608 4.850 4.460 -0.363 0.000 0.267 158 C C 1.726 176.413 174.990 -0.505 0.000 1.364 158 C CA -0.423 58.476 59.018 -0.197 0.000 1.723 158 C CB -0.976 26.716 27.740 -0.079 0.000 1.778 158 C HN 0.603 nan 8.230 nan 0.000 0.572 159 G N 0.164 108.755 108.800 -0.348 0.000 2.141 159 G HA2 -0.189 3.553 3.960 -0.363 0.000 0.242 159 G HA3 -0.189 3.553 3.960 -0.363 0.000 0.242 159 G C -0.378 174.322 174.900 -0.334 0.000 0.982 159 G CA 0.179 45.087 45.100 -0.320 0.000 0.662 159 G HN 0.822 nan 8.290 nan 0.000 0.527 160 H N -0.837 118.246 119.070 0.021 0.000 2.467 160 H HA 0.590 4.930 4.556 -0.360 0.000 0.326 160 H C -0.087 175.124 175.328 -0.194 0.000 1.094 160 H CA -0.946 55.057 56.048 -0.074 0.000 1.253 160 H CB 2.119 31.896 29.762 0.024 0.000 1.439 160 H HN 0.140 nan 8.280 nan 0.000 0.479 161 V N 4.711 124.416 119.914 -0.348 0.000 2.547 161 V HA 0.406 4.308 4.120 -0.363 0.000 0.299 161 V C -0.650 175.053 176.094 -0.651 0.000 1.040 161 V CA -0.402 61.721 62.300 -0.295 0.000 0.913 161 V CB 0.733 32.477 31.823 -0.131 0.000 0.992 161 V HN 0.590 nan 8.190 nan 0.000 0.449 162 F N 1.680 121.664 119.950 0.056 0.000 2.745 162 F HA 0.588 4.895 4.527 -0.368 0.000 0.316 162 F C 0.279 176.102 175.800 0.039 0.000 1.155 162 F CA -0.848 57.179 58.000 0.045 0.000 0.937 162 F CB 1.014 40.038 39.000 0.040 0.000 1.361 162 F HN 0.677 nan 8.300 nan 0.000 0.472 163 C N -0.155 119.292 119.300 0.244 0.000 2.443 163 C HA 0.513 4.754 4.460 -0.363 0.000 0.369 163 C C 1.733 176.798 174.990 0.124 0.000 1.241 163 C CA 0.179 59.279 59.018 0.136 0.000 2.413 163 C CB 0.779 28.569 27.740 0.083 0.000 2.451 163 C HN 0.975 nan 8.230 nan 0.000 0.595 164 S N 0.843 116.589 115.700 0.077 0.000 2.370 164 S HA -0.289 3.963 4.470 -0.363 0.000 0.226 164 S C 1.718 176.336 174.600 0.029 0.000 1.033 164 S CA 1.978 60.209 58.200 0.052 0.000 1.011 164 S CB -0.650 62.571 63.200 0.034 0.000 0.852 164 S HN 0.946 nan 8.310 nan 0.000 0.457 165 Q N 0.898 120.713 119.800 0.025 0.000 2.049 165 Q HA 0.034 4.156 4.340 -0.363 0.000 0.198 165 Q C 2.248 178.249 176.000 0.001 0.000 0.971 165 Q CA 1.873 57.682 55.803 0.010 0.000 0.833 165 Q CB -1.106 27.638 28.738 0.010 0.000 0.896 165 Q HN 0.667 nan 8.270 nan 0.000 0.434 166 C N -0.238 119.071 119.300 0.016 0.000 2.425 166 C HA -0.052 4.190 4.460 -0.363 0.000 0.277 166 C C 2.511 177.450 174.990 -0.084 0.000 1.280 166 C CA 0.590 59.605 59.018 -0.005 0.000 1.744 166 C CB -1.175 26.596 27.740 0.052 0.000 1.989 166 C HN 0.577 nan 8.230 nan 0.000 0.491 167 L N 1.136 122.297 121.223 -0.105 0.000 2.056 167 L HA -0.061 4.061 4.340 -0.363 0.000 0.207 167 L C 2.683 179.468 176.870 -0.141 0.000 1.078 167 L CA 1.759 56.455 54.840 -0.239 0.000 0.749 167 L CB -0.751 41.188 42.059 -0.201 0.000 0.901 167 L HN 0.231 nan 8.230 nan 0.000 0.433 168 R N -0.442 120.017 120.500 -0.068 0.000 2.081 168 R HA -0.166 3.956 4.340 -0.363 0.000 0.235 168 R C 1.916 178.187 176.300 -0.048 0.000 1.131 168 R CA 1.615 57.688 56.100 -0.045 0.000 0.960 168 R CB -0.563 29.724 30.300 -0.020 0.000 0.856 168 R HN 0.430 nan 8.270 nan 0.000 0.436 169 D N -0.152 120.220 120.400 -0.047 0.000 2.123 169 D HA -0.144 4.278 4.640 -0.363 0.000 0.196 169 D C 1.841 178.109 176.300 -0.053 0.000 0.992 169 D CA 1.320 55.296 54.000 -0.040 0.000 0.833 169 D CB -0.321 40.461 40.800 -0.030 0.000 0.954 169 D HN 0.034 nan 8.370 nan 0.000 0.455 170 S N -0.514 115.135 115.700 -0.085 0.000 2.383 170 S HA -0.039 4.213 4.470 -0.363 0.000 0.227 170 S C 1.890 176.443 174.600 -0.078 0.000 1.026 170 S CA 0.508 58.650 58.200 -0.095 0.000 0.981 170 S CB -0.179 62.922 63.200 -0.164 0.000 0.818 170 S HN 0.192 nan 8.310 nan 0.000 0.472 171 L N 0.634 121.809 121.223 -0.080 0.000 2.610 171 L HA 0.092 4.214 4.340 -0.363 0.000 0.232 171 L C 2.225 179.076 176.870 -0.031 0.000 1.149 171 L CA 0.559 55.367 54.840 -0.054 0.000 0.872 171 L CB -0.213 41.816 42.059 -0.051 0.000 0.992 171 L HN 0.246 nan 8.230 nan 0.000 0.447 172 K N 0.246 120.628 120.400 -0.030 0.000 2.155 172 K HA -0.054 4.048 4.320 -0.363 0.000 0.203 172 K C 1.028 177.619 176.600 -0.015 0.000 1.052 172 K CA 1.213 57.489 56.287 -0.019 0.000 0.948 172 K CB 0.031 32.521 32.500 -0.017 0.000 0.728 172 K HN 0.411 nan 8.250 nan 0.000 0.448 173 N N -0.931 117.758 118.700 -0.019 0.000 2.171 173 N HA 0.165 4.687 4.740 -0.363 0.000 0.212 173 N C -0.885 174.617 175.510 -0.013 0.000 1.184 173 N CA -0.325 52.716 53.050 -0.014 0.000 0.888 173 N CB 1.560 40.039 38.487 -0.014 0.000 1.038 173 N HN 0.007 nan 8.380 nan 0.000 0.517 174 A N -0.016 122.794 122.820 -0.017 0.000 2.606 174 A HA 0.526 4.628 4.320 -0.363 0.000 0.293 174 A C -0.919 176.658 177.584 -0.013 0.000 1.082 174 A CA -0.676 51.353 52.037 -0.014 0.000 0.685 174 A CB 1.018 20.006 19.000 -0.019 0.000 1.284 174 A HN 0.022 nan 8.150 nan 0.000 0.408 175 N N 0.613 119.311 118.700 -0.003 0.000 2.214 175 N HA 0.156 4.677 4.740 -0.363 0.000 0.214 175 N C -0.228 175.286 175.510 0.007 0.000 1.132 175 N CA 0.868 53.921 53.050 0.005 0.000 0.856 175 N CB 0.807 39.304 38.487 0.015 0.000 1.020 175 N HN 0.846 nan 8.380 nan 0.000 0.509 176 T N -2.935 111.617 114.554 -0.002 0.000 2.924 176 T HA 0.274 4.406 4.350 -0.363 0.000 0.291 176 T C 0.159 174.858 174.700 -0.003 0.000 1.045 176 T CA -0.800 61.305 62.100 0.009 0.000 1.015 176 T CB 1.772 70.648 68.868 0.014 0.000 1.103 176 T HN 0.063 nan 8.240 nan 0.000 0.496 177 C N 3.735 123.056 119.300 0.036 0.000 2.633 177 C HA 0.293 4.535 4.460 -0.363 0.000 0.415 177 C C -0.928 174.087 174.990 0.041 0.000 1.393 177 C CA -1.198 57.857 59.018 0.062 0.000 1.700 177 C CB -0.309 27.547 27.740 0.195 0.000 2.541 177 C HN 0.741 nan 8.230 nan 0.000 0.603 178 P HA -0.045 nan 4.420 nan 0.000 0.220 178 P C 1.460 178.833 177.300 0.122 0.000 1.148 178 P CA 1.589 64.688 63.100 -0.002 0.000 0.803 178 P CB 0.088 31.704 31.700 -0.139 0.000 0.782 179 T N -1.372 113.320 114.554 0.229 0.000 2.866 179 T HA -0.058 4.074 4.350 -0.363 0.000 0.250 179 T C 1.707 176.372 174.700 -0.059 0.000 1.033 179 T CA 1.572 63.707 62.100 0.058 0.000 1.145 179 T CB -0.681 68.142 68.868 -0.076 0.000 0.866 179 T HN 0.250 nan 8.240 nan 0.000 0.434 180 C N 0.400 119.685 119.300 -0.025 0.000 3.070 180 C HA 0.523 4.765 4.460 -0.363 0.000 0.280 180 C C 1.090 176.111 174.990 0.052 0.000 1.264 180 C CA -0.599 58.421 59.018 0.002 0.000 1.690 180 C CB -0.364 27.429 27.740 0.088 0.000 2.049 180 C HN 0.432 nan 8.230 nan 0.000 0.636 181 R N 0.581 121.118 120.500 0.062 0.000 3.953 181 R HA -0.185 3.937 4.340 -0.363 0.000 0.340 181 R C 0.175 176.508 176.300 0.054 0.000 1.195 181 R CA 1.315 57.444 56.100 0.048 0.000 0.929 181 R CB -2.272 28.045 30.300 0.029 0.000 1.402 181 R HN 0.878 nan 8.270 nan 0.000 0.540 182 K N 2.288 122.735 120.400 0.078 0.000 2.436 182 K HA 0.054 4.156 4.320 -0.363 0.000 0.275 182 K C 0.266 176.899 176.600 0.055 0.000 0.999 182 K CA 0.058 56.386 56.287 0.068 0.000 0.980 182 K CB 0.518 33.069 32.500 0.084 0.000 0.919 182 K HN 0.044 nan 8.250 nan 0.000 0.484 183 K N 5.114 125.539 120.400 0.043 0.000 2.416 183 K HA 0.029 4.131 4.320 -0.363 0.000 0.283 183 K C 0.660 177.286 176.600 0.044 0.000 1.037 183 K CA 0.024 56.334 56.287 0.039 0.000 0.995 183 K CB 0.237 32.758 32.500 0.035 0.000 0.938 183 K HN 0.710 nan 8.250 nan 0.000 0.475 184 I N 0.302 120.898 120.570 0.042 0.000 4.050 184 I HA 0.271 4.223 4.170 -0.363 0.000 0.327 184 I C -0.333 175.815 176.117 0.052 0.000 1.473 184 I CA -0.692 60.634 61.300 0.044 0.000 1.124 184 I CB 0.405 38.429 38.000 0.041 0.000 1.129 184 I HN 0.307 nan 8.210 nan 0.000 0.428 185 N N 2.579 121.313 118.700 0.056 0.000 2.457 185 N HA 0.158 4.679 4.740 -0.363 0.000 0.250 185 N C -1.017 174.554 175.510 0.102 0.000 0.982 185 N CA -0.105 52.986 53.050 0.069 0.000 0.941 185 N CB 0.518 39.032 38.487 0.044 0.000 1.120 185 N HN 0.327 nan 8.380 nan 0.000 0.505 186 H N 4.081 123.157 119.070 0.010 0.000 2.723 186 H HA 0.080 4.635 4.556 -0.002 0.000 0.294 186 H C -0.165 175.175 175.328 0.019 0.000 1.079 186 H CA -0.233 55.816 56.048 0.002 0.000 1.411 186 H CB 0.381 30.145 29.762 0.003 0.000 1.439 186 H HN 0.504 nan 8.280 nan 0.000 0.474 187 K N 4.941 125.232 120.400 -0.182 0.000 4.923 187 K HA -0.233 3.869 4.320 -0.363 0.000 0.290 187 K C 0.050 176.207 176.600 -0.738 0.000 0.699 187 K CA 0.520 56.559 56.287 -0.412 0.000 0.799 187 K CB -0.483 31.743 32.500 -0.457 0.000 2.041 187 K HN 0.691 nan 8.250 nan 0.000 0.378 188 R N 1.836 122.156 120.500 -0.299 0.000 4.031 188 R HA 0.081 4.203 4.340 -0.363 0.000 0.269 188 R C -0.346 175.990 176.300 0.060 0.000 1.668 188 R CA -0.139 55.871 56.100 -0.151 0.000 1.432 188 R CB -0.255 30.056 30.300 0.019 0.000 1.374 188 R HN 0.537 nan 8.270 nan 0.000 0.681 189 Y N -2.167 118.074 120.300 -0.097 0.000 2.609 189 Y HA 0.509 4.846 4.550 -0.356 0.000 0.336 189 Y C -0.892 174.995 175.900 -0.020 0.000 1.129 189 Y CA -1.454 56.591 58.100 -0.092 0.000 1.040 189 Y CB 1.272 39.657 38.460 -0.125 0.000 1.310 189 Y HN 0.114 nan 8.280 nan 0.000 0.460 190 H N -0.723 118.324 119.070 -0.039 0.000 3.003 190 H HA 0.541 4.879 4.556 -0.364 0.000 0.327 190 H C -3.318 171.983 175.328 -0.044 0.000 1.353 190 H CA -1.980 53.993 56.048 -0.124 0.000 1.142 190 H CB 0.908 30.608 29.762 -0.103 0.000 1.864 190 H HN 0.597 nan 8.280 nan 0.000 0.529 191 P HA 0.250 nan 4.420 nan 0.000 0.269 191 P C -0.042 177.080 177.300 -0.296 0.000 1.215 191 P CA -0.358 62.603 63.100 -0.232 0.000 0.780 191 P CB 0.543 32.043 31.700 -0.333 0.000 0.898 192 I N -1.298 119.016 120.570 -0.427 0.000 2.465 192 I HA 0.431 4.383 4.170 -0.363 0.000 0.291 192 I C -1.268 174.592 176.117 -0.429 0.000 1.014 192 I CA -1.075 60.043 61.300 -0.304 0.000 1.093 192 I CB 1.759 39.695 38.000 -0.108 0.000 1.267 192 I HN 0.162 nan 8.210 nan 0.000 0.431 193 Y N 7.146 127.481 120.300 0.058 0.000 2.717 193 Y HA 0.592 4.922 4.550 -0.366 0.000 0.329 193 Y C 0.265 176.183 175.900 0.030 0.000 1.017 193 Y CA -0.706 57.417 58.100 0.039 0.000 1.275 193 Y CB 0.515 38.997 38.460 0.036 0.000 1.109 193 Y HN 0.554 nan 8.280 nan 0.000 0.511 194 I N 0.000 120.639 120.570 0.115 0.000 2.984 194 I HA 0.000 3.952 4.170 -0.363 0.000 0.288 194 I CA 0.000 61.346 61.300 0.077 0.000 1.566 194 I CB 0.000 38.023 38.000 0.038 0.000 1.214 194 I HN 0.000 nan 8.210 nan 0.000 0.494