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 3lte_1_I DATA FIRST_RESID 68 DATA SEQUENCE KRILVVDDDQ AMAAAIERVL KRDHWQVEIA HNGFDAGIKL STFEPAIMTL DATA SEQUENCE DLSMPKLDGL DVIRSLRQNK VANQPKILVV SGLDKAKLQQ AVTEGADDYL DATA SEQUENCE EKPFDNDALL DRIHDLVNE 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 68 K HA 0.000 nan 4.320 nan 0.000 0.191 68 K C 0.000 176.568 176.600 -0.053 0.000 0.988 68 K CA 0.000 56.016 56.287 -0.451 0.000 0.838 68 K CB 0.000 32.036 32.500 -0.774 0.000 1.064 69 R N 1.049 121.584 120.500 0.058 0.000 2.338 69 R HA 0.529 4.886 4.340 0.027 0.000 0.317 69 R C -0.804 175.618 176.300 0.203 0.000 0.968 69 R CA -0.702 55.416 56.100 0.030 0.000 0.849 69 R CB 1.755 31.712 30.300 -0.571 0.000 1.128 69 R HN 0.215 nan 8.270 nan 0.000 0.448 70 I N 3.810 124.614 120.570 0.389 0.000 2.466 70 I HA 0.272 4.458 4.170 0.027 0.000 0.289 70 I C -1.496 174.830 176.117 0.349 0.000 1.026 70 I CA -1.279 60.181 61.300 0.267 0.000 1.078 70 I CB 1.523 39.560 38.000 0.061 0.000 1.249 70 I HN 0.430 nan 8.210 nan 0.000 0.429 71 L N 9.035 130.402 121.223 0.241 0.000 2.272 71 L HA 0.526 4.882 4.340 0.027 0.000 0.289 71 L C -1.132 175.767 176.870 0.049 0.000 1.032 71 L CA -0.232 54.719 54.840 0.186 0.000 0.810 71 L CB 1.484 43.663 42.059 0.200 0.000 1.205 71 L HN 0.376 nan 8.230 nan 0.000 0.422 72 V N 6.309 126.224 119.914 0.002 0.000 2.370 72 V HA 0.422 4.558 4.120 0.027 0.000 0.279 72 V C -0.255 175.811 176.094 -0.046 0.000 1.029 72 V CA -0.593 61.690 62.300 -0.028 0.000 0.870 72 V CB 1.472 33.276 31.823 -0.030 0.000 0.984 72 V HN 0.534 nan 8.190 nan 0.000 0.451 73 V N 4.378 124.276 119.914 -0.027 0.000 2.350 73 V HA 0.632 4.768 4.120 0.027 0.000 0.285 73 V C -0.625 175.475 176.094 0.009 0.000 1.014 73 V CA -0.264 62.023 62.300 -0.021 0.000 0.831 73 V CB 1.440 33.257 31.823 -0.010 0.000 1.000 73 V HN 0.921 nan 8.190 nan 0.000 0.433 74 D N 2.630 123.049 120.400 0.032 0.000 2.836 74 D HA 0.173 4.829 4.640 0.027 0.000 0.215 74 D C 0.218 176.619 176.300 0.169 0.000 1.255 74 D CA -0.328 53.721 54.000 0.082 0.000 0.822 74 D CB 2.475 43.325 40.800 0.082 0.000 1.656 74 D HN 0.593 nan 8.370 nan 0.000 0.511 75 D N 1.091 121.573 120.400 0.138 0.000 2.289 75 D HA -0.108 4.548 4.640 0.027 0.000 0.207 75 D C 0.261 176.609 176.300 0.081 0.000 0.966 75 D CA 0.061 54.145 54.000 0.141 0.000 0.868 75 D CB 0.183 41.028 40.800 0.074 0.000 0.943 75 D HN 0.247 nan 8.370 nan 0.000 0.514 76 D N 1.336 121.782 120.400 0.076 0.000 2.342 76 D HA -0.017 4.640 4.640 0.027 0.000 0.260 76 D C 1.057 177.397 176.300 0.067 0.000 1.278 76 D CA 0.084 54.109 54.000 0.042 0.000 0.910 76 D CB 1.069 41.894 40.800 0.042 0.000 1.079 76 D HN 0.172 nan 8.370 nan 0.000 0.496 77 Q N 2.667 122.466 119.800 -0.001 0.000 2.172 77 Q HA -0.097 4.259 4.340 0.027 0.000 0.200 77 Q C 1.850 177.883 176.000 0.055 0.000 0.964 77 Q CA 1.175 56.996 55.803 0.030 0.000 0.855 77 Q CB 0.067 28.721 28.738 -0.141 0.000 0.918 77 Q HN 0.599 nan 8.270 nan 0.000 0.444 78 A N 0.894 123.725 122.820 0.018 0.000 1.930 78 A HA -0.184 4.152 4.320 0.027 0.000 0.217 78 A C 2.038 179.635 177.584 0.023 0.000 1.175 78 A CA 1.410 53.456 52.037 0.015 0.000 0.627 78 A CB -0.333 18.666 19.000 -0.001 0.000 0.815 78 A HN 0.298 nan 8.150 nan 0.000 0.443 79 M N -0.057 119.561 119.600 0.031 0.000 2.200 79 M HA 0.140 4.636 4.480 0.027 0.000 0.265 79 M C 2.125 178.456 176.300 0.051 0.000 1.066 79 M CA 1.462 56.781 55.300 0.033 0.000 1.127 79 M CB -0.582 32.041 32.600 0.038 0.000 1.379 79 M HN 0.345 nan 8.290 nan 0.000 0.420 80 A N -0.142 122.722 122.820 0.074 0.000 1.902 80 A HA 0.026 4.363 4.320 0.027 0.000 0.217 80 A C 2.358 179.973 177.584 0.051 0.000 1.181 80 A CA 2.032 54.112 52.037 0.071 0.000 0.623 80 A CB -1.435 17.634 19.000 0.115 0.000 0.818 80 A HN 0.608 nan 8.150 nan 0.000 0.443 81 A N -0.274 122.582 122.820 0.060 0.000 1.933 81 A HA 0.180 4.516 4.320 0.027 0.000 0.218 81 A C 2.473 180.072 177.584 0.025 0.000 1.175 81 A CA 2.034 54.095 52.037 0.040 0.000 0.628 81 A CB -0.904 18.120 19.000 0.040 0.000 0.814 81 A HN 1.026 nan 8.150 nan 0.000 0.444 82 A N -0.143 122.689 122.820 0.021 0.000 1.898 82 A HA -0.013 4.323 4.320 0.027 0.000 0.216 82 A C 2.107 179.699 177.584 0.013 0.000 1.181 82 A CA 1.368 53.411 52.037 0.009 0.000 0.620 82 A CB -0.542 18.455 19.000 -0.006 0.000 0.819 82 A HN 0.479 nan 8.150 nan 0.000 0.442 83 I N -0.531 120.055 120.570 0.027 0.000 2.179 83 I HA -0.274 3.912 4.170 0.027 0.000 0.242 83 I C 2.570 178.694 176.117 0.012 0.000 1.088 83 I CA 1.818 63.138 61.300 0.033 0.000 1.357 83 I CB -0.334 37.697 38.000 0.052 0.000 1.051 83 I HN 0.552 nan 8.210 nan 0.000 0.409 84 E N 1.284 121.492 120.200 0.014 0.000 2.070 84 E HA -0.309 4.057 4.350 0.027 0.000 0.197 84 E C 2.450 179.065 176.600 0.025 0.000 1.004 84 E CA 1.392 57.801 56.400 0.016 0.000 0.805 84 E CB -0.113 29.596 29.700 0.015 0.000 0.744 84 E HN 0.251 nan 8.360 nan 0.000 0.451 85 R N 0.284 120.797 120.500 0.021 0.000 2.091 85 R HA -0.153 4.203 4.340 0.027 0.000 0.238 85 R C 2.293 178.603 176.300 0.018 0.000 1.136 85 R CA 1.643 57.755 56.100 0.021 0.000 0.959 85 R CB -0.295 30.014 30.300 0.014 0.000 0.856 85 R HN 0.191 nan 8.270 nan 0.000 0.437 86 V N 1.391 121.311 119.914 0.010 0.000 2.358 86 V HA -0.237 3.900 4.120 0.027 0.000 0.246 86 V C 2.373 178.469 176.094 0.003 0.000 1.047 86 V CA 1.579 63.881 62.300 0.004 0.000 1.035 86 V CB -0.389 31.436 31.823 0.003 0.000 0.658 86 V HN 0.305 nan 8.190 nan 0.000 0.452 87 L N -0.730 120.491 121.223 -0.004 0.000 2.217 87 L HA -0.101 4.256 4.340 0.027 0.000 0.211 87 L C 2.471 179.429 176.870 0.147 0.000 1.107 87 L CA 1.294 56.137 54.840 0.004 0.000 0.783 87 L CB -0.584 41.432 42.059 -0.072 0.000 0.919 87 L HN 0.250 nan 8.230 nan 0.000 0.442 88 K N 0.118 120.579 120.400 0.103 0.000 2.097 88 K HA -0.092 4.245 4.320 0.027 0.000 0.205 88 K C 2.240 178.871 176.600 0.052 0.000 1.050 88 K CA 1.030 57.383 56.287 0.111 0.000 0.938 88 K CB -0.007 32.541 32.500 0.080 0.000 0.718 88 K HN 0.230 nan 8.250 nan 0.000 0.442 89 R N 0.451 120.950 120.500 -0.003 0.000 2.148 89 R HA -0.094 4.262 4.340 0.027 0.000 0.223 89 R C 1.155 177.268 176.300 -0.312 0.000 1.088 89 R CA 1.113 57.151 56.100 -0.103 0.000 0.985 89 R CB -0.061 30.211 30.300 -0.046 0.000 0.880 89 R HN 0.117 nan 8.270 nan 0.000 0.451 90 D N -0.460 119.875 120.400 -0.109 0.000 2.319 90 D HA -0.024 4.633 4.640 0.027 0.000 0.230 90 D C -0.604 175.728 176.300 0.053 0.000 1.094 90 D CA 0.151 54.147 54.000 -0.008 0.000 0.856 90 D CB -0.106 40.871 40.800 0.296 0.000 0.915 90 D HN 0.285 nan 8.370 nan 0.000 0.517 91 H N -3.529 115.664 119.070 0.205 0.000 2.903 91 H HA -0.178 4.385 4.556 0.012 0.000 0.285 91 H C -0.732 174.595 175.328 -0.001 0.000 1.231 91 H CA 0.347 56.439 56.048 0.073 0.000 1.135 91 H CB -2.170 27.586 29.762 -0.010 0.000 1.328 91 H HN 0.227 nan 8.280 nan 0.000 0.388 92 W N 1.375 122.732 121.300 0.096 0.000 2.376 92 W HA 0.375 5.046 4.660 0.017 0.000 0.322 92 W C 0.643 177.222 176.519 0.101 0.000 1.160 92 W CA -0.415 56.981 57.345 0.084 0.000 1.218 92 W CB 0.757 30.245 29.460 0.047 0.000 1.205 92 W HN 0.206 nan 8.180 nan 0.000 0.559 93 Q N 2.044 122.037 119.800 0.321 0.000 2.279 93 Q HA 0.454 4.811 4.340 0.027 0.000 0.256 93 Q C -1.152 175.116 176.000 0.447 0.000 0.937 93 Q CA -0.200 55.797 55.803 0.323 0.000 0.933 93 Q CB 0.829 29.749 28.738 0.303 0.000 1.189 93 Q HN 0.383 nan 8.270 nan 0.000 0.417 94 V N 4.164 124.244 119.914 0.276 0.000 2.540 94 V HA 0.437 4.574 4.120 0.027 0.000 0.302 94 V C -0.503 175.532 176.094 -0.098 0.000 1.035 94 V CA -0.763 61.638 62.300 0.168 0.000 0.873 94 V CB 1.803 33.684 31.823 0.097 0.000 0.992 94 V HN 0.824 nan 8.190 nan 0.000 0.428 95 E N 3.575 123.613 120.200 -0.270 0.000 2.244 95 E HA 0.672 5.038 4.350 0.027 0.000 0.266 95 E C -1.330 175.142 176.600 -0.213 0.000 0.914 95 E CA -0.829 55.310 56.400 -0.433 0.000 0.794 95 E CB 3.111 32.252 29.700 -0.931 0.000 1.210 95 E HN 0.515 nan 8.360 nan 0.000 0.414 96 I N 1.390 121.830 120.570 -0.217 0.000 2.474 96 I HA 0.502 4.688 4.170 0.027 0.000 0.294 96 I C -0.605 175.336 176.117 -0.294 0.000 1.005 96 I CA -0.632 60.528 61.300 -0.233 0.000 1.113 96 I CB 1.852 39.700 38.000 -0.254 0.000 1.289 96 I HN 0.461 nan 8.210 nan 0.000 0.436 97 A N 4.533 127.187 122.820 -0.277 0.000 2.343 97 A HA 0.531 4.868 4.320 0.027 0.000 0.316 97 A C -0.111 177.315 177.584 -0.262 0.000 1.104 97 A CA -0.528 51.365 52.037 -0.239 0.000 0.768 97 A CB 0.572 19.513 19.000 -0.098 0.000 1.213 97 A HN 0.821 nan 8.150 nan 0.000 0.456 98 H N 1.126 120.207 119.070 0.018 0.000 2.592 98 H HA 0.074 4.646 4.556 0.027 0.000 0.265 98 H C -0.066 175.281 175.328 0.030 0.000 0.955 98 H CA 1.075 57.136 56.048 0.021 0.000 1.175 98 H CB 0.339 30.111 29.762 0.018 0.000 1.433 98 H HN 0.853 nan 8.280 nan 0.000 0.537 99 N N -1.706 117.069 118.700 0.125 0.000 2.455 99 N HA 0.257 5.013 4.740 0.027 0.000 0.278 99 N C 1.209 176.774 175.510 0.091 0.000 1.291 99 N CA -0.278 52.838 53.050 0.110 0.000 0.780 99 N CB 0.862 39.425 38.487 0.126 0.000 1.520 99 N HN -0.143 nan 8.380 nan 0.000 0.486 100 G N 0.060 108.916 108.800 0.093 0.000 2.476 100 G HA2 -0.298 3.678 3.960 0.027 0.000 0.218 100 G HA3 -0.298 3.678 3.960 0.027 0.000 0.218 100 G C 0.871 175.827 174.900 0.093 0.000 1.164 100 G CA 0.722 45.870 45.100 0.080 0.000 0.768 100 G HN 0.544 nan 8.290 nan 0.000 0.560 101 F N 1.615 121.574 119.950 0.016 0.000 2.095 101 F HA -0.105 4.438 4.527 0.027 0.000 0.298 101 F C 2.297 178.104 175.800 0.013 0.000 1.104 101 F CA 2.117 60.125 58.000 0.014 0.000 1.232 101 F CB -0.229 38.779 39.000 0.014 0.000 0.987 101 F HN 0.226 nan 8.300 nan 0.000 0.475 102 D N 0.082 120.554 120.400 0.120 0.000 2.149 102 D HA -0.182 4.474 4.640 0.027 0.000 0.198 102 D C 2.208 178.464 176.300 -0.074 0.000 0.990 102 D CA 1.389 55.402 54.000 0.022 0.000 0.839 102 D CB -0.330 40.518 40.800 0.080 0.000 0.948 102 D HN 0.344 nan 8.370 nan 0.000 0.460 103 A N 0.041 122.831 122.820 -0.050 0.000 1.877 103 A HA 0.010 4.346 4.320 0.027 0.000 0.216 103 A C 2.416 179.948 177.584 -0.086 0.000 1.186 103 A CA 2.046 54.053 52.037 -0.051 0.000 0.620 103 A CB -1.363 17.624 19.000 -0.022 0.000 0.822 103 A HN 0.349 nan 8.150 nan 0.000 0.443 104 G N 0.171 108.886 108.800 -0.143 0.000 2.476 104 G HA2 -0.222 3.754 3.960 0.027 0.000 0.218 104 G HA3 -0.222 3.754 3.960 0.027 0.000 0.218 104 G C 1.393 176.156 174.900 -0.229 0.000 1.164 104 G CA 1.291 46.277 45.100 -0.189 0.000 0.768 104 G HN 0.368 nan 8.290 nan 0.000 0.560 105 I N 0.858 121.222 120.570 -0.343 0.000 2.202 105 I HA -0.071 4.115 4.170 0.027 0.000 0.242 105 I C 2.593 178.648 176.117 -0.103 0.000 1.091 105 I CA 1.237 62.382 61.300 -0.258 0.000 1.368 105 I CB -1.010 36.812 38.000 -0.297 0.000 1.058 105 I HN 0.201 nan 8.210 nan 0.000 0.410 106 K N 0.513 120.873 120.400 -0.067 0.000 2.211 106 K HA -0.136 4.201 4.320 0.027 0.000 0.203 106 K C 2.143 178.792 176.600 0.083 0.000 1.050 106 K CA 0.734 57.037 56.287 0.027 0.000 0.945 106 K CB -0.220 32.288 32.500 0.013 0.000 0.732 106 K HN 0.205 nan 8.250 nan 0.000 0.451 107 L N 0.990 122.226 121.223 0.021 0.000 2.081 107 L HA -0.266 4.090 4.340 0.027 0.000 0.212 107 L C 2.045 178.921 176.870 0.009 0.000 1.080 107 L CA 1.774 56.624 54.840 0.017 0.000 0.754 107 L CB -0.148 41.902 42.059 -0.016 0.000 0.893 107 L HN 0.194 nan 8.230 nan 0.000 0.433 108 S N -2.851 112.846 115.700 -0.005 0.000 2.456 108 S HA -0.084 4.402 4.470 0.027 0.000 0.224 108 S C 1.839 176.450 174.600 0.019 0.000 1.035 108 S CA 0.629 58.827 58.200 -0.004 0.000 0.940 108 S CB -0.574 62.614 63.200 -0.020 0.000 0.799 108 S HN 0.619 nan 8.310 nan 0.000 0.508 109 T N -1.094 113.485 114.554 0.041 0.000 2.978 109 T HA 0.131 4.498 4.350 0.027 0.000 0.262 109 T C 1.341 176.133 174.700 0.153 0.000 1.063 109 T CA 0.453 62.596 62.100 0.071 0.000 1.140 109 T CB -0.481 68.421 68.868 0.056 0.000 0.886 109 T HN 0.283 nan 8.240 nan 0.000 0.470 110 F N 1.882 121.822 119.950 -0.017 0.000 2.656 110 F HA 0.401 4.943 4.527 0.025 0.000 0.291 110 F C 0.496 176.296 175.800 0.001 0.000 1.122 110 F CA -0.760 57.237 58.000 -0.005 0.000 1.427 110 F CB -0.172 38.824 39.000 -0.006 0.000 1.125 110 F HN 0.201 nan 8.300 nan 0.000 0.583 111 E N 1.778 121.946 120.200 -0.054 0.000 2.273 111 E HA -0.188 4.178 4.350 0.027 0.000 0.177 111 E C -2.375 174.067 176.600 -0.263 0.000 1.511 111 E CA -0.051 56.269 56.400 -0.132 0.000 0.675 111 E CB -1.316 28.320 29.700 -0.107 0.000 1.094 111 E HN 0.229 nan 8.360 nan 0.000 0.348 112 P HA 0.115 nan 4.420 nan 0.000 0.282 112 P C 0.356 177.603 177.300 -0.089 0.000 1.249 112 P CA 0.004 62.974 63.100 -0.217 0.000 0.806 112 P CB 1.380 33.060 31.700 -0.034 0.000 0.984 113 A N 3.257 126.055 122.820 -0.038 0.000 1.929 113 A HA 0.063 4.399 4.320 0.027 0.000 0.216 113 A C 1.048 178.657 177.584 0.043 0.000 1.176 113 A CA 1.188 53.243 52.037 0.029 0.000 0.628 113 A CB -0.628 18.434 19.000 0.102 0.000 0.816 113 A HN 0.575 nan 8.150 nan 0.000 0.444 114 I N -1.303 119.295 120.570 0.046 0.000 2.686 114 I HA 0.409 4.595 4.170 0.027 0.000 0.295 114 I C -0.586 175.526 176.117 -0.008 0.000 1.114 114 I CA -0.316 60.982 61.300 -0.004 0.000 1.038 114 I CB 2.189 40.146 38.000 -0.072 0.000 1.238 114 I HN 0.230 nan 8.210 nan 0.000 0.420 115 M N 5.425 125.012 119.600 -0.021 0.000 2.243 115 M HA 0.453 4.949 4.480 0.027 0.000 0.324 115 M C -0.508 175.765 176.300 -0.045 0.000 1.031 115 M CA -0.349 54.943 55.300 -0.014 0.000 0.949 115 M CB 1.702 34.301 32.600 -0.001 0.000 1.615 115 M HN 0.741 nan 8.290 nan 0.000 0.430 116 T N 2.655 117.177 114.554 -0.054 0.000 2.845 116 T HA 0.610 4.976 4.350 0.027 0.000 0.288 116 T C -0.842 173.835 174.700 -0.038 0.000 0.980 116 T CA -0.780 61.279 62.100 -0.069 0.000 1.071 116 T CB 1.364 70.174 68.868 -0.097 0.000 0.941 116 T HN 0.624 nan 8.240 nan 0.000 0.487 117 L N 2.585 123.787 121.223 -0.035 0.000 2.457 117 L HA 0.494 4.850 4.340 0.027 0.000 0.266 117 L C -0.878 175.991 176.870 -0.002 0.000 0.979 117 L CA -0.441 54.392 54.840 -0.013 0.000 0.857 117 L CB 1.653 43.706 42.059 -0.010 0.000 1.213 117 L HN 0.890 nan 8.230 nan 0.000 0.418 118 D N 3.238 123.647 120.400 0.014 0.000 2.351 118 D HA 0.209 4.865 4.640 0.027 0.000 0.251 118 D C 0.742 177.059 176.300 0.029 0.000 1.137 118 D CA 0.089 54.108 54.000 0.031 0.000 0.879 118 D CB 0.970 41.799 40.800 0.048 0.000 1.181 118 D HN 0.621 nan 8.370 nan 0.000 0.448 119 L N 2.467 123.708 121.223 0.031 0.000 2.628 119 L HA 0.122 4.478 4.340 0.027 0.000 0.229 119 L C 0.675 177.561 176.870 0.027 0.000 1.137 119 L CA 0.146 55.000 54.840 0.024 0.000 0.909 119 L CB 0.136 42.206 42.059 0.018 0.000 1.137 119 L HN 0.346 nan 8.230 nan 0.000 0.470 120 S N 0.033 115.753 115.700 0.034 0.000 2.664 120 S HA 0.338 4.824 4.470 0.027 0.000 0.245 120 S C 0.512 175.131 174.600 0.031 0.000 1.019 120 S CA -0.327 57.892 58.200 0.031 0.000 0.996 120 S CB 0.134 63.356 63.200 0.037 0.000 0.878 120 S HN 0.213 nan 8.310 nan 0.000 0.493 121 M N 3.444 123.063 119.600 0.032 0.000 2.143 121 M HA 0.199 4.695 4.480 0.027 0.000 0.348 121 M C -1.523 174.794 176.300 0.027 0.000 1.375 121 M CA -1.859 53.461 55.300 0.034 0.000 1.124 121 M CB 0.586 33.210 32.600 0.039 0.000 1.669 121 M HN -0.074 nan 8.290 nan 0.000 0.469 122 P HA -0.095 nan 4.420 nan 0.000 0.226 122 P C 0.192 177.504 177.300 0.020 0.000 1.153 122 P CA 1.218 64.330 63.100 0.019 0.000 0.777 122 P CB 0.164 31.873 31.700 0.015 0.000 0.794 123 K N -0.954 119.461 120.400 0.025 0.000 2.438 123 K HA 0.261 4.597 4.320 0.027 0.000 0.205 123 K C -0.239 176.381 176.600 0.033 0.000 1.033 123 K CA -0.305 55.998 56.287 0.027 0.000 1.089 123 K CB 0.551 33.069 32.500 0.029 0.000 0.857 123 K HN -0.004 nan 8.250 nan 0.000 0.522 124 L N 1.011 122.253 121.223 0.031 0.000 2.516 124 L HA 0.339 4.695 4.340 0.027 0.000 0.267 124 L C -1.922 174.962 176.870 0.024 0.000 0.957 124 L CA -0.627 54.232 54.840 0.032 0.000 0.860 124 L CB 1.787 43.868 42.059 0.038 0.000 1.265 124 L HN -0.112 nan 8.230 nan 0.000 0.403 125 D N 2.888 123.301 120.400 0.021 0.000 2.347 125 D HA 0.370 5.026 4.640 0.027 0.000 0.235 125 D C 1.212 177.520 176.300 0.013 0.000 1.149 125 D CA 0.486 54.495 54.000 0.015 0.000 0.850 125 D CB 1.915 42.723 40.800 0.012 0.000 1.061 125 D HN 0.754 nan 8.370 nan 0.000 0.487 126 G N 3.238 112.044 108.800 0.010 0.000 2.462 126 G HA2 -0.225 3.751 3.960 0.027 0.000 0.220 126 G HA3 -0.225 3.751 3.960 0.027 0.000 0.220 126 G C 1.386 176.288 174.900 0.003 0.000 1.121 126 G CA 0.314 45.418 45.100 0.007 0.000 0.758 126 G HN 0.502 nan 8.290 nan 0.000 0.559 127 L N 0.725 121.949 121.223 0.001 0.000 2.141 127 L HA 0.042 4.398 4.340 0.027 0.000 0.209 127 L C 2.136 179.007 176.870 0.002 0.000 1.094 127 L CA 1.413 56.252 54.840 -0.001 0.000 0.763 127 L CB -0.237 41.821 42.059 -0.003 0.000 0.908 127 L HN 0.062 nan 8.230 nan 0.000 0.437 128 D N -1.371 119.032 120.400 0.006 0.000 2.224 128 D HA -0.084 4.572 4.640 0.027 0.000 0.205 128 D C 2.359 178.664 176.300 0.009 0.000 0.965 128 D CA 0.737 54.742 54.000 0.009 0.000 0.852 128 D CB 0.072 40.880 40.800 0.014 0.000 0.947 128 D HN 0.110 nan 8.370 nan 0.000 0.494 129 V N 0.909 120.828 119.914 0.007 0.000 2.307 129 V HA -0.178 3.958 4.120 0.027 0.000 0.245 129 V C 2.434 178.528 176.094 0.000 0.000 1.045 129 V CA 1.030 63.333 62.300 0.004 0.000 1.024 129 V CB -0.276 31.549 31.823 0.004 0.000 0.651 129 V HN 0.163 nan 8.190 nan 0.000 0.449 130 I N -0.420 120.150 120.570 -0.001 0.000 2.226 130 I HA -0.238 3.948 4.170 0.027 0.000 0.245 130 I C 2.745 178.861 176.117 -0.002 0.000 1.100 130 I CA 1.569 62.867 61.300 -0.003 0.000 1.374 130 I CB -0.434 37.564 38.000 -0.004 0.000 1.057 130 I HN 0.181 nan 8.210 nan 0.000 0.413 131 R N 0.207 120.707 120.500 -0.000 0.000 2.080 131 R HA -0.183 4.173 4.340 0.027 0.000 0.236 131 R C 2.593 178.894 176.300 0.001 0.000 1.137 131 R CA 1.874 57.974 56.100 0.001 0.000 0.943 131 R CB -0.565 29.736 30.300 0.002 0.000 0.846 131 R HN 0.267 nan 8.270 nan 0.000 0.431 132 S N 0.099 115.801 115.700 0.003 0.000 2.399 132 S HA -0.112 4.375 4.470 0.027 0.000 0.231 132 S C 1.647 176.246 174.600 -0.001 0.000 1.022 132 S CA 0.950 59.152 58.200 0.003 0.000 0.983 132 S CB -0.033 63.170 63.200 0.005 0.000 0.803 132 S HN 0.125 nan 8.310 nan 0.000 0.480 133 L N 1.632 122.854 121.223 -0.003 0.000 2.121 133 L HA 0.311 4.667 4.340 0.027 0.000 0.200 133 L C 2.612 179.480 176.870 -0.004 0.000 1.132 133 L CA 1.481 56.318 54.840 -0.005 0.000 0.782 133 L CB -0.743 41.312 42.059 -0.006 0.000 0.940 133 L HN 0.139 nan 8.230 nan 0.000 0.458 134 R N -0.852 119.646 120.500 -0.004 0.000 2.152 134 R HA -0.151 4.206 4.340 0.027 0.000 0.232 134 R C 1.972 178.271 176.300 -0.003 0.000 1.117 134 R CA 1.297 57.395 56.100 -0.004 0.000 0.981 134 R CB -0.164 30.134 30.300 -0.004 0.000 0.870 134 R HN 0.496 nan 8.270 nan 0.000 0.451 135 Q N -0.646 119.152 119.800 -0.002 0.000 2.388 135 Q HA 0.076 4.432 4.340 0.027 0.000 0.204 135 Q C 1.479 177.478 176.000 -0.001 0.000 0.946 135 Q CA 0.708 56.510 55.803 -0.001 0.000 0.880 135 Q CB 0.200 28.937 28.738 -0.001 0.000 0.997 135 Q HN 0.172 nan 8.270 nan 0.000 0.552 136 N N -0.188 118.513 118.700 0.000 0.000 2.300 136 N HA -0.021 4.735 4.740 0.027 0.000 0.179 136 N C 0.859 176.369 175.510 0.001 0.000 1.016 136 N CA 1.081 54.132 53.050 0.001 0.000 0.876 136 N CB 0.345 38.834 38.487 0.003 0.000 0.979 136 N HN 0.064 nan 8.380 nan 0.000 0.432 137 K N -1.067 119.333 120.400 -0.001 0.000 2.735 137 K HA 0.257 4.594 4.320 0.027 0.000 0.197 137 K C -0.127 176.471 176.600 -0.004 0.000 1.468 137 K CA 0.213 56.500 56.287 -0.002 0.000 1.109 137 K CB 0.873 33.372 32.500 -0.002 0.000 1.732 137 K HN -0.150 nan 8.250 nan 0.000 0.541 138 V N 2.097 122.008 119.914 -0.006 0.000 2.716 138 V HA 0.623 4.759 4.120 0.027 0.000 0.304 138 V C -0.031 176.059 176.094 -0.007 0.000 1.053 138 V CA -0.957 61.339 62.300 -0.008 0.000 0.984 138 V CB 1.447 33.263 31.823 -0.011 0.000 1.021 138 V HN 0.343 nan 8.190 nan 0.000 0.467 139 A N 2.095 124.910 122.820 -0.008 0.000 2.322 139 A HA 0.757 5.093 4.320 0.027 0.000 0.327 139 A C 0.261 177.838 177.584 -0.011 0.000 1.134 139 A CA -0.707 51.325 52.037 -0.009 0.000 0.831 139 A CB 0.439 19.434 19.000 -0.008 0.000 1.288 139 A HN 1.086 nan 8.150 nan 0.000 0.472 140 N N -0.123 118.570 118.700 -0.012 0.000 2.738 140 N HA -0.142 4.614 4.740 0.027 0.000 0.249 140 N C -0.574 174.926 175.510 -0.016 0.000 1.047 140 N CA 1.321 54.361 53.050 -0.015 0.000 0.707 140 N CB -1.523 36.953 38.487 -0.019 0.000 0.937 140 N HN 0.778 nan 8.380 nan 0.000 0.545 141 Q N 0.429 120.221 119.800 -0.012 0.000 2.352 141 Q HA 0.294 4.650 4.340 0.027 0.000 0.260 141 Q C -1.768 174.226 176.000 -0.011 0.000 0.976 141 Q CA -1.213 54.583 55.803 -0.012 0.000 0.881 141 Q CB 0.586 29.319 28.738 -0.009 0.000 1.235 141 Q HN 0.228 nan 8.270 nan 0.000 0.419 142 P HA 0.024 nan 4.420 nan 0.000 0.272 142 P C -0.893 176.403 177.300 -0.006 0.000 1.223 142 P CA -0.189 62.907 63.100 -0.008 0.000 0.784 142 P CB 0.636 32.332 31.700 -0.007 0.000 0.923 143 K N 2.175 122.572 120.400 -0.004 0.000 2.350 143 K HA 0.281 4.618 4.320 0.027 0.000 0.279 143 K C 0.279 176.866 176.600 -0.021 0.000 1.027 143 K CA -0.100 56.181 56.287 -0.009 0.000 0.969 143 K CB 0.203 32.700 32.500 -0.005 0.000 0.954 143 K HN 0.456 nan 8.250 nan 0.000 0.474 144 I N 3.502 124.060 120.570 -0.020 0.000 2.330 144 I HA 0.116 4.302 4.170 0.027 0.000 0.289 144 I C -0.317 175.779 176.117 -0.035 0.000 1.001 144 I CA -0.991 60.293 61.300 -0.026 0.000 1.193 144 I CB 1.011 39.002 38.000 -0.015 0.000 1.345 144 I HN 0.229 nan 8.210 nan 0.000 0.461 145 L N 8.675 129.861 121.223 -0.060 0.000 2.264 145 L HA 0.440 4.796 4.340 0.027 0.000 0.287 145 L C -0.455 176.372 176.870 -0.072 0.000 1.039 145 L CA -0.241 54.549 54.840 -0.083 0.000 0.829 145 L CB 1.203 43.173 42.059 -0.148 0.000 1.211 145 L HN 0.303 nan 8.230 nan 0.000 0.427 146 V N 6.125 126.021 119.914 -0.030 0.000 2.498 146 V HA 0.284 4.421 4.120 0.027 0.000 0.279 146 V C -0.161 175.923 176.094 -0.017 0.000 1.048 146 V CA -0.385 61.910 62.300 -0.009 0.000 0.967 146 V CB 1.769 33.603 31.823 0.018 0.000 0.988 146 V HN 0.485 nan 8.190 nan 0.000 0.473 147 V N 5.606 125.506 119.914 -0.024 0.000 2.333 147 V HA 0.331 4.468 4.120 0.027 0.000 0.274 147 V C 0.388 176.513 176.094 0.052 0.000 1.028 147 V CA -0.038 62.248 62.300 -0.023 0.000 0.851 147 V CB 1.346 33.158 31.823 -0.018 0.000 1.000 147 V HN 0.872 nan 8.190 nan 0.000 0.456 148 S N 3.443 119.198 115.700 0.092 0.000 2.646 148 S HA 0.857 5.343 4.470 0.027 0.000 0.276 148 S C 0.628 175.294 174.600 0.111 0.000 1.222 148 S CA 0.430 58.688 58.200 0.097 0.000 1.014 148 S CB 1.622 64.892 63.200 0.118 0.000 0.991 148 S HN 0.979 nan 8.310 nan 0.000 0.533 149 G N 1.362 110.208 108.800 0.077 0.000 3.517 149 G HA2 0.186 4.162 3.960 0.027 0.000 0.173 149 G HA3 0.186 4.162 3.960 0.027 0.000 0.173 149 G C 0.551 175.479 174.900 0.046 0.000 1.340 149 G CA 0.084 45.227 45.100 0.072 0.000 1.228 149 G HN 0.699 nan 8.290 nan 0.000 0.745 150 L N 0.197 121.440 121.223 0.034 0.000 2.012 150 L HA 0.255 4.611 4.340 0.027 0.000 0.210 150 L C 0.817 177.695 176.870 0.014 0.000 1.073 150 L CA 1.706 56.559 54.840 0.022 0.000 0.748 150 L CB -0.659 41.411 42.059 0.019 0.000 0.891 150 L HN 0.195 nan 8.230 nan 0.000 0.431 151 D N 0.103 120.509 120.400 0.011 0.000 2.412 151 D HA 0.165 4.822 4.640 0.027 0.000 0.224 151 D C 0.631 176.925 176.300 -0.010 0.000 1.093 151 D CA -0.109 53.892 54.000 0.000 0.000 0.850 151 D CB 1.023 41.823 40.800 -0.000 0.000 1.046 151 D HN 0.126 nan 8.370 nan 0.000 0.507 152 K N 2.121 122.512 120.400 -0.015 0.000 2.365 152 K HA 0.052 4.388 4.320 0.027 0.000 0.197 152 K C 1.530 178.102 176.600 -0.047 0.000 1.042 152 K CA 0.319 56.586 56.287 -0.035 0.000 0.987 152 K CB 0.394 32.876 32.500 -0.029 0.000 0.779 152 K HN 0.410 nan 8.250 nan 0.000 0.484 153 A N 1.726 124.527 122.820 -0.032 0.000 1.872 153 A HA -0.166 4.170 4.320 0.027 0.000 0.214 153 A C 2.032 179.594 177.584 -0.036 0.000 1.187 153 A CA 1.386 53.403 52.037 -0.033 0.000 0.614 153 A CB -0.221 18.766 19.000 -0.021 0.000 0.826 153 A HN 0.145 nan 8.150 nan 0.000 0.442 154 K N -0.676 119.707 120.400 -0.029 0.000 2.097 154 K HA -0.108 4.228 4.320 0.027 0.000 0.205 154 K C 1.873 178.448 176.600 -0.041 0.000 1.050 154 K CA 1.315 57.586 56.287 -0.026 0.000 0.938 154 K CB -0.267 32.225 32.500 -0.014 0.000 0.718 154 K HN 0.363 nan 8.250 nan 0.000 0.442 155 L N 1.416 122.604 121.223 -0.058 0.000 2.017 155 L HA -0.194 4.162 4.340 0.027 0.000 0.208 155 L C 2.320 179.109 176.870 -0.135 0.000 1.073 155 L CA 1.822 56.603 54.840 -0.099 0.000 0.745 155 L CB -0.654 41.325 42.059 -0.132 0.000 0.894 155 L HN 0.279 nan 8.230 nan 0.000 0.432 156 Q N -1.047 118.677 119.800 -0.126 0.000 2.119 156 Q HA -0.269 4.088 4.340 0.027 0.000 0.201 156 Q C 2.376 178.328 176.000 -0.079 0.000 0.972 156 Q CA 1.854 57.586 55.803 -0.119 0.000 0.847 156 Q CB -0.099 28.582 28.738 -0.094 0.000 0.903 156 Q HN 0.695 nan 8.270 nan 0.000 0.433 157 Q N -0.680 119.085 119.800 -0.058 0.000 2.084 157 Q HA -0.160 4.196 4.340 0.027 0.000 0.202 157 Q C 1.875 177.853 176.000 -0.036 0.000 0.978 157 Q CA 1.420 57.199 55.803 -0.039 0.000 0.844 157 Q CB -0.094 28.626 28.738 -0.029 0.000 0.898 157 Q HN 0.469 nan 8.270 nan 0.000 0.426 158 A N -0.513 122.283 122.820 -0.041 0.000 1.898 158 A HA -0.116 4.220 4.320 0.027 0.000 0.216 158 A C 2.171 179.737 177.584 -0.031 0.000 1.181 158 A CA 1.286 53.304 52.037 -0.031 0.000 0.620 158 A CB -0.564 18.420 19.000 -0.027 0.000 0.819 158 A HN 0.273 nan 8.150 nan 0.000 0.442 159 V N 0.014 119.898 119.914 -0.050 0.000 2.295 159 V HA -0.224 3.912 4.120 0.027 0.000 0.246 159 V C 2.730 178.807 176.094 -0.028 0.000 1.049 159 V CA 2.474 64.749 62.300 -0.042 0.000 1.024 159 V CB -1.309 30.464 31.823 -0.083 0.000 0.648 159 V HN 0.621 nan 8.190 nan 0.000 0.447 160 T N -0.747 113.786 114.554 -0.034 0.000 2.867 160 T HA -0.195 4.171 4.350 0.027 0.000 0.268 160 T C 1.836 176.526 174.700 -0.016 0.000 1.057 160 T CA 1.492 63.578 62.100 -0.024 0.000 1.136 160 T CB -0.188 68.665 68.868 -0.026 0.000 0.874 160 T HN 0.437 nan 8.240 nan 0.000 0.466 161 E N 0.374 120.564 120.200 -0.017 0.000 2.274 161 E HA 0.119 4.485 4.350 0.027 0.000 0.194 161 E C 1.452 178.047 176.600 -0.008 0.000 0.996 161 E CA 0.828 57.221 56.400 -0.012 0.000 0.840 161 E CB -0.092 29.601 29.700 -0.011 0.000 0.772 161 E HN 0.563 nan 8.360 nan 0.000 0.491 162 G N -1.340 107.455 108.800 -0.008 0.000 2.276 162 G HA2 -0.069 3.908 3.960 0.027 0.000 0.177 162 G HA3 -0.069 3.908 3.960 0.027 0.000 0.177 162 G C 0.064 174.962 174.900 -0.003 0.000 1.017 162 G CA -0.287 44.810 45.100 -0.005 0.000 0.750 162 G HN 0.407 nan 8.290 nan 0.000 0.506 163 A N 0.483 123.301 122.820 -0.003 0.000 2.520 163 A HA 0.507 4.843 4.320 0.027 0.000 0.245 163 A C 1.207 178.797 177.584 0.010 0.000 1.072 163 A CA 0.840 52.878 52.037 0.002 0.000 0.761 163 A CB 0.298 19.302 19.000 0.005 0.000 1.004 163 A HN 0.214 nan 8.150 nan 0.000 0.499 164 D N 0.421 120.825 120.400 0.006 0.000 2.123 164 D HA -0.031 4.625 4.640 0.027 0.000 0.200 164 D C 0.144 176.456 176.300 0.021 0.000 0.976 164 D CA 1.405 55.410 54.000 0.008 0.000 0.831 164 D CB 0.366 41.164 40.800 -0.003 0.000 0.974 164 D HN 0.686 nan 8.370 nan 0.000 0.469 165 D N -2.048 118.367 120.400 0.024 0.000 2.759 165 D HA 0.237 4.894 4.640 0.027 0.000 0.321 165 D C -1.481 174.884 176.300 0.109 0.000 1.267 165 D CA -0.691 53.340 54.000 0.052 0.000 0.933 165 D CB 1.439 42.220 40.800 -0.030 0.000 1.431 165 D HN -0.013 nan 8.370 nan 0.000 0.504 166 Y N -0.810 119.437 120.300 -0.088 0.000 2.571 166 Y HA 0.707 5.275 4.550 0.030 0.000 0.341 166 Y C -1.916 173.895 175.900 -0.149 0.000 1.076 166 Y CA -1.068 56.968 58.100 -0.107 0.000 1.029 166 Y CB 1.093 39.511 38.460 -0.070 0.000 1.308 166 Y HN 0.239 nan 8.280 nan 0.000 0.461 167 L N 3.261 124.338 121.223 -0.244 0.000 2.346 167 L HA 0.529 4.885 4.340 0.027 0.000 0.276 167 L C -0.580 176.250 176.870 -0.068 0.000 1.006 167 L CA -0.684 53.912 54.840 -0.408 0.000 0.817 167 L CB 2.099 43.669 42.059 -0.816 0.000 1.272 167 L HN 0.800 nan 8.230 nan 0.000 0.421 168 E N 2.407 122.624 120.200 0.029 0.000 2.195 168 E HA 0.297 4.663 4.350 0.027 0.000 0.271 168 E C -1.069 175.689 176.600 0.263 0.000 0.923 168 E CA -0.929 55.602 56.400 0.218 0.000 0.790 168 E CB 1.919 31.801 29.700 0.302 0.000 1.155 168 E HN 0.314 nan 8.360 nan 0.000 0.402 169 K N 3.677 124.221 120.400 0.240 0.000 2.339 169 K HA 0.236 4.572 4.320 0.027 0.000 0.286 169 K C -2.159 174.507 176.600 0.110 0.000 1.050 169 K CA -1.352 55.052 56.287 0.195 0.000 0.956 169 K CB 0.647 33.228 32.500 0.135 0.000 0.990 169 K HN 0.270 nan 8.250 nan 0.000 0.475 170 P HA 0.237 nan 4.420 nan 0.000 0.288 170 P C -1.303 176.045 177.300 0.081 0.000 1.267 170 P CA -0.501 62.605 63.100 0.010 0.000 0.815 170 P CB 0.517 32.195 31.700 -0.037 0.000 0.989 171 F N -0.656 119.281 119.950 -0.020 0.000 2.520 171 F HA 0.514 5.056 4.527 0.024 0.000 0.322 171 F C -0.224 175.556 175.800 -0.034 0.000 1.103 171 F CA -1.252 56.727 58.000 -0.036 0.000 0.926 171 F CB 1.147 40.114 39.000 -0.055 0.000 1.154 171 F HN 0.144 nan 8.300 nan 0.000 0.453 172 D N 1.971 122.423 120.400 0.086 0.000 2.368 172 D HA 0.027 4.684 4.640 0.027 0.000 0.240 172 D C 0.578 176.934 176.300 0.095 0.000 1.169 172 D CA 0.114 54.130 54.000 0.027 0.000 0.906 172 D CB 0.929 41.750 40.800 0.036 0.000 1.187 172 D HN 0.691 nan 8.370 nan 0.000 0.435 173 N N 1.550 120.271 118.700 0.036 0.000 2.223 173 N HA -0.144 4.612 4.740 0.027 0.000 0.185 173 N C 0.966 176.512 175.510 0.060 0.000 1.016 173 N CA 0.745 53.829 53.050 0.057 0.000 0.863 173 N CB -0.109 38.389 38.487 0.018 0.000 0.983 173 N HN 0.452 nan 8.380 nan 0.000 0.429 174 D N 0.849 121.279 120.400 0.049 0.000 2.104 174 D HA -0.102 4.554 4.640 0.027 0.000 0.194 174 D C 1.792 178.121 176.300 0.047 0.000 0.994 174 D CA 1.342 55.370 54.000 0.048 0.000 0.830 174 D CB -0.341 40.481 40.800 0.037 0.000 0.959 174 D HN 0.240 nan 8.370 nan 0.000 0.452 175 A N 0.565 123.421 122.820 0.060 0.000 1.933 175 A HA -0.141 4.195 4.320 0.027 0.000 0.218 175 A C 2.156 179.732 177.584 -0.013 0.000 1.175 175 A CA 1.048 53.106 52.037 0.036 0.000 0.628 175 A CB -0.656 18.392 19.000 0.079 0.000 0.814 175 A HN 0.256 nan 8.150 nan 0.000 0.444 176 L N -0.084 121.168 121.223 0.048 0.000 1.994 176 L HA -0.111 4.245 4.340 0.027 0.000 0.208 176 L C 2.233 179.009 176.870 -0.156 0.000 1.071 176 L CA 1.853 56.653 54.840 -0.066 0.000 0.745 176 L CB -0.536 41.572 42.059 0.082 0.000 0.892 176 L HN 0.400 nan 8.230 nan 0.000 0.431 177 L N -0.746 120.419 121.223 -0.097 0.000 2.141 177 L HA -0.146 4.210 4.340 0.027 0.000 0.209 177 L C 2.143 178.970 176.870 -0.072 0.000 1.094 177 L CA 0.889 55.639 54.840 -0.150 0.000 0.763 177 L CB -0.860 41.222 42.059 0.037 0.000 0.908 177 L HN 0.282 nan 8.230 nan 0.000 0.437 178 D N -0.071 120.339 120.400 0.018 0.000 2.117 178 D HA -0.110 4.546 4.640 0.027 0.000 0.198 178 D C 2.394 178.684 176.300 -0.016 0.000 0.982 178 D CA 0.813 54.849 54.000 0.060 0.000 0.828 178 D CB -0.069 40.750 40.800 0.031 0.000 0.967 178 D HN 0.108 nan 8.370 nan 0.000 0.464 179 R N 0.447 120.883 120.500 -0.106 0.000 2.081 179 R HA -0.055 4.301 4.340 0.027 0.000 0.235 179 R C 2.233 178.439 176.300 -0.156 0.000 1.131 179 R CA 0.398 56.411 56.100 -0.146 0.000 0.960 179 R CB -0.624 29.543 30.300 -0.222 0.000 0.856 179 R HN 0.270 nan 8.270 nan 0.000 0.436 180 I N 0.373 120.793 120.570 -0.251 0.000 2.179 180 I HA -0.230 3.956 4.170 0.027 0.000 0.242 180 I C 2.029 178.029 176.117 -0.194 0.000 1.088 180 I CA 1.606 62.695 61.300 -0.353 0.000 1.357 180 I CB -1.192 36.414 38.000 -0.656 0.000 1.051 180 I HN 0.240 nan 8.210 nan 0.000 0.409 181 H N 0.168 119.250 119.070 0.021 0.000 2.423 181 H HA -0.120 4.452 4.556 0.028 0.000 0.297 181 H C 1.732 177.094 175.328 0.057 0.000 1.075 181 H CA 1.155 57.262 56.048 0.098 0.000 1.342 181 H CB 0.052 29.872 29.762 0.098 0.000 1.395 181 H HN 0.268 nan 8.280 nan 0.000 0.530 182 D N 0.137 120.606 120.400 0.115 0.000 2.178 182 D HA -0.103 4.553 4.640 0.027 0.000 0.202 182 D C 1.823 178.148 176.300 0.042 0.000 0.974 182 D CA 0.500 54.536 54.000 0.060 0.000 0.841 182 D CB -0.022 40.789 40.800 0.019 0.000 0.953 182 D HN 0.181 nan 8.370 nan 0.000 0.478 183 L N 0.342 121.579 121.223 0.022 0.000 2.109 183 L HA -0.076 4.281 4.340 0.027 0.000 0.207 183 L C 2.319 179.222 176.870 0.055 0.000 1.086 183 L CA 1.061 55.911 54.840 0.016 0.000 0.760 183 L CB -0.744 41.298 42.059 -0.028 0.000 0.910 183 L HN 0.029 nan 8.230 nan 0.000 0.437 184 V N -3.595 116.385 119.914 0.109 0.000 3.541 184 V HA 0.169 4.305 4.120 0.027 0.000 0.267 184 V C 0.436 176.591 176.094 0.102 0.000 1.213 184 V CA -0.082 62.300 62.300 0.137 0.000 1.149 184 V CB -0.738 31.233 31.823 0.248 0.000 0.822 184 V HN 0.301 nan 8.190 nan 0.000 0.462 185 N N 1.960 120.715 118.700 0.092 0.000 2.437 185 N HA 0.595 5.351 4.740 0.027 0.000 0.259 185 N C 0.324 175.860 175.510 0.043 0.000 0.983 185 N CA 1.103 54.192 53.050 0.066 0.000 0.937 185 N CB 1.232 39.763 38.487 0.072 0.000 1.122 185 N HN 0.757 nan 8.380 nan 0.000 0.499 186 E N 0.000 120.219 120.200 0.031 0.000 2.725 186 E HA 0.000 4.366 4.350 0.027 0.000 0.291 186 E CA 0.000 56.413 56.400 0.021 0.000 0.976 186 E CB 0.000 nan 29.700 nan 0.000 0.812 186 E HN 0.000 nan 8.360 nan 0.000 0.440