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_O DATA FIRST_RESID 68 DATA SEQUENCE KRILVVDDDQ AMAAAIERVL KRDHWQVEIA HNGFDAGIKL STFEPAIMTL DATA SEQUENCE DLSMPKLDGL DVIRSLRQNK VANQPKILVV SGLDKAKLQQ AVTEGADDYL DATA SEQUENCE EKPFDNDALL DRIHDLV 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 0.000 176.685 176.600 0.141 0.000 0.988 68 K CA 0.000 56.186 56.287 -0.169 0.000 0.838 68 K CB 0.000 32.208 32.500 -0.486 0.000 1.064 69 R N 0.803 121.412 120.500 0.181 0.000 2.445 69 R HA 0.565 4.905 4.340 -0.000 0.000 0.308 69 R C -0.510 175.899 176.300 0.181 0.000 0.961 69 R CA -0.630 55.522 56.100 0.087 0.000 0.862 69 R CB 2.067 32.106 30.300 -0.435 0.000 1.144 69 R HN 0.151 nan 8.270 nan 0.000 0.447 70 I N 3.551 124.309 120.570 0.313 0.000 2.545 70 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 70 I C -1.519 174.776 176.117 0.298 0.000 1.040 70 I CA -1.301 60.105 61.300 0.177 0.000 1.068 70 I CB 1.707 39.669 38.000 -0.062 0.000 1.251 70 I HN 0.443 nan 8.210 nan 0.000 0.424 71 L N 8.838 130.169 121.223 0.179 0.000 2.287 71 L HA 0.526 4.866 4.340 -0.000 0.000 0.287 71 L C -1.221 175.661 176.870 0.019 0.000 1.022 71 L CA -0.309 54.612 54.840 0.134 0.000 0.814 71 L CB 1.526 43.678 42.059 0.155 0.000 1.217 71 L HN 0.350 nan 8.230 nan 0.000 0.420 72 V N 6.419 126.322 119.914 -0.018 0.000 2.348 72 V HA 0.364 4.484 4.120 -0.000 0.000 0.270 72 V C -0.182 175.883 176.094 -0.048 0.000 1.037 72 V CA -0.567 61.711 62.300 -0.037 0.000 0.872 72 V CB 1.300 33.100 31.823 -0.039 0.000 1.002 72 V HN 0.536 nan 8.190 nan 0.000 0.464 73 V N 4.408 124.307 119.914 -0.026 0.000 2.347 73 V HA 0.626 4.746 4.120 -0.000 0.000 0.280 73 V C -0.463 175.642 176.094 0.018 0.000 1.021 73 V CA -0.217 62.075 62.300 -0.014 0.000 0.847 73 V CB 1.384 33.204 31.823 -0.004 0.000 0.990 73 V HN 0.916 nan 8.190 nan 0.000 0.444 74 D N 2.700 123.129 120.400 0.049 0.000 2.812 74 D HA 0.133 4.773 4.640 -0.000 0.000 0.210 74 D C 0.399 176.815 176.300 0.193 0.000 1.260 74 D CA -0.346 53.711 54.000 0.095 0.000 0.817 74 D CB 2.180 43.034 40.800 0.089 0.000 1.694 74 D HN 0.604 nan 8.370 nan 0.000 0.530 75 D N 1.412 121.898 120.400 0.143 0.000 2.183 75 D HA -0.146 4.494 4.640 -0.000 0.000 0.203 75 D C 0.286 176.617 176.300 0.053 0.000 0.969 75 D CA 0.206 54.281 54.000 0.125 0.000 0.842 75 D CB 0.118 40.952 40.800 0.056 0.000 0.957 75 D HN 0.291 nan 8.370 nan 0.000 0.484 76 D N 1.343 121.780 120.400 0.062 0.000 2.346 76 D HA -0.031 4.609 4.640 -0.000 0.000 0.267 76 D C 1.126 177.462 176.300 0.059 0.000 1.320 76 D CA 0.093 54.111 54.000 0.031 0.000 0.951 76 D CB 0.956 41.779 40.800 0.038 0.000 1.079 76 D HN 0.241 nan 8.370 nan 0.000 0.509 77 Q N 2.581 122.375 119.800 -0.010 0.000 2.124 77 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 77 Q C 1.965 178.001 176.000 0.061 0.000 0.977 77 Q CA 1.426 57.258 55.803 0.047 0.000 0.850 77 Q CB -0.002 28.670 28.738 -0.109 0.000 0.901 77 Q HN 0.574 nan 8.270 nan 0.000 0.429 78 A N 0.891 123.723 122.820 0.021 0.000 1.933 78 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 78 A C 2.053 179.651 177.584 0.022 0.000 1.175 78 A CA 1.553 53.599 52.037 0.015 0.000 0.628 78 A CB -0.372 18.628 19.000 0.000 0.000 0.814 78 A HN 0.328 nan 8.150 nan 0.000 0.444 79 M N -0.127 119.492 119.600 0.031 0.000 2.236 79 M HA 0.153 4.633 4.480 -0.000 0.000 0.266 79 M C 2.105 178.437 176.300 0.054 0.000 1.070 79 M CA 1.465 56.787 55.300 0.036 0.000 1.137 79 M CB -0.523 32.104 32.600 0.045 0.000 1.378 79 M HN 0.340 nan 8.290 nan 0.000 0.426 80 A N -0.160 122.705 122.820 0.076 0.000 1.902 80 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 80 A C 2.338 179.950 177.584 0.047 0.000 1.181 80 A CA 1.941 54.021 52.037 0.072 0.000 0.623 80 A CB -1.351 17.722 19.000 0.121 0.000 0.818 80 A HN 0.608 nan 8.150 nan 0.000 0.443 81 A N -0.223 122.627 122.820 0.051 0.000 1.898 81 A HA 0.223 4.543 4.320 -0.000 0.000 0.216 81 A C 2.491 180.087 177.584 0.021 0.000 1.181 81 A CA 1.888 53.944 52.037 0.031 0.000 0.620 81 A CB -0.962 18.057 19.000 0.031 0.000 0.819 81 A HN 1.025 nan 8.150 nan 0.000 0.442 82 A N -0.131 122.701 122.820 0.019 0.000 1.933 82 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 82 A C 2.111 179.705 177.584 0.018 0.000 1.175 82 A CA 1.499 53.542 52.037 0.009 0.000 0.628 82 A CB -0.555 18.441 19.000 -0.006 0.000 0.814 82 A HN 0.495 nan 8.150 nan 0.000 0.444 83 I N -0.737 119.853 120.570 0.034 0.000 2.202 83 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 83 I C 2.590 178.722 176.117 0.025 0.000 1.091 83 I CA 1.581 62.910 61.300 0.048 0.000 1.368 83 I CB -0.292 37.748 38.000 0.068 0.000 1.058 83 I HN 0.517 nan 8.210 nan 0.000 0.410 84 E N 1.419 121.630 120.200 0.018 0.000 2.085 84 E HA -0.302 4.048 4.350 -0.000 0.000 0.194 84 E C 2.365 178.980 176.600 0.025 0.000 0.994 84 E CA 1.405 57.814 56.400 0.015 0.000 0.801 84 E CB -0.035 29.667 29.700 0.005 0.000 0.743 84 E HN 0.328 nan 8.360 nan 0.000 0.453 85 R N 0.025 120.537 120.500 0.021 0.000 2.081 85 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 85 R C 2.434 178.752 176.300 0.030 0.000 1.131 85 R CA 1.481 57.593 56.100 0.020 0.000 0.960 85 R CB -0.105 30.203 30.300 0.013 0.000 0.856 85 R HN 0.103 nan 8.270 nan 0.000 0.436 86 V N 1.118 121.053 119.914 0.035 0.000 2.343 86 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 86 V C 2.290 178.429 176.094 0.074 0.000 1.051 86 V CA 1.675 64.005 62.300 0.050 0.000 1.036 86 V CB -0.376 31.478 31.823 0.051 0.000 0.654 86 V HN 0.329 nan 8.190 nan 0.000 0.451 87 L N -0.804 120.454 121.223 0.058 0.000 2.109 87 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 87 L C 2.678 179.680 176.870 0.221 0.000 1.086 87 L CA 1.188 56.084 54.840 0.092 0.000 0.760 87 L CB -0.515 41.531 42.059 -0.022 0.000 0.910 87 L HN 0.192 nan 8.230 nan 0.000 0.437 88 K N -0.001 120.474 120.400 0.125 0.000 2.097 88 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 88 K C 2.193 178.788 176.600 -0.009 0.000 1.049 88 K CA 1.028 57.362 56.287 0.077 0.000 0.933 88 K CB -0.208 32.309 32.500 0.029 0.000 0.717 88 K HN 0.197 nan 8.250 nan 0.000 0.442 89 R N 0.910 121.415 120.500 0.008 0.000 2.148 89 R HA -0.106 4.234 4.340 -0.000 0.000 0.227 89 R C 1.161 177.475 176.300 0.023 0.000 1.103 89 R CA 0.951 57.030 56.100 -0.035 0.000 0.983 89 R CB -0.422 29.891 30.300 0.022 0.000 0.874 89 R HN 0.221 nan 8.270 nan 0.000 0.451 90 D N -0.458 120.056 120.400 0.190 0.000 2.336 90 D HA -0.017 4.623 4.640 -0.000 0.000 0.228 90 D C -0.643 175.895 176.300 0.398 0.000 1.120 90 D CA -0.074 54.151 54.000 0.375 0.000 0.839 90 D CB -0.212 40.866 40.800 0.462 0.000 0.932 90 D HN 0.198 nan 8.370 nan 0.000 0.509 91 H N -2.581 116.557 119.070 0.113 0.000 2.880 91 H HA -0.165 4.391 4.556 -0.000 0.000 0.304 91 H C -0.872 174.362 175.328 -0.157 0.000 1.259 91 H CA 0.667 56.700 56.048 -0.025 0.000 1.153 91 H CB -2.213 27.494 29.762 -0.091 0.000 1.395 91 H HN 0.244 nan 8.280 nan 0.000 0.420 92 W N 0.423 121.770 121.300 0.078 0.000 2.512 92 W HA 0.468 5.128 4.660 -0.000 0.000 0.335 92 W C 0.525 177.087 176.519 0.073 0.000 1.088 92 W CA -0.692 56.690 57.345 0.063 0.000 1.236 92 W CB 0.882 30.363 29.460 0.035 0.000 1.307 92 W HN 0.195 nan 8.180 nan 0.000 0.567 93 Q N 1.733 121.741 119.800 0.347 0.000 2.314 93 Q HA 0.418 4.758 4.340 -0.000 0.000 0.257 93 Q C -1.046 175.218 176.000 0.440 0.000 0.975 93 Q CA -0.144 55.862 55.803 0.339 0.000 0.933 93 Q CB 0.701 29.642 28.738 0.339 0.000 1.195 93 Q HN 0.344 nan 8.270 nan 0.000 0.426 94 V N 4.058 124.118 119.914 0.242 0.000 2.495 94 V HA 0.458 4.578 4.120 -0.000 0.000 0.298 94 V C -0.429 175.561 176.094 -0.174 0.000 1.031 94 V CA -0.747 61.617 62.300 0.107 0.000 0.871 94 V CB 1.806 33.666 31.823 0.061 0.000 0.988 94 V HN 0.780 nan 8.190 nan 0.000 0.432 95 E N 3.702 123.695 120.200 -0.344 0.000 2.266 95 E HA 0.613 4.963 4.350 -0.000 0.000 0.268 95 E C -1.386 175.059 176.600 -0.259 0.000 0.879 95 E CA -0.757 55.346 56.400 -0.496 0.000 0.762 95 E CB 3.084 32.162 29.700 -1.036 0.000 1.199 95 E HN 0.547 nan 8.360 nan 0.000 0.422 96 I N 1.913 122.337 120.570 -0.245 0.000 2.354 96 I HA 0.419 4.589 4.170 -0.000 0.000 0.292 96 I C -0.343 175.590 176.117 -0.308 0.000 0.989 96 I CA -0.573 60.575 61.300 -0.253 0.000 1.188 96 I CB 1.617 39.443 38.000 -0.290 0.000 1.342 96 I HN 0.437 nan 8.210 nan 0.000 0.457 97 A N 5.276 127.945 122.820 -0.252 0.000 2.287 97 A HA 0.466 4.786 4.320 -0.000 0.000 0.317 97 A C 0.145 177.615 177.584 -0.190 0.000 1.220 97 A CA -0.505 51.414 52.037 -0.197 0.000 0.835 97 A CB 0.268 19.218 19.000 -0.082 0.000 1.180 97 A HN 0.781 nan 8.150 nan 0.000 0.500 98 H N 1.408 120.486 119.070 0.013 0.000 2.563 98 H HA 0.066 4.622 4.556 -0.000 0.000 0.264 98 H C 0.015 175.360 175.328 0.028 0.000 0.957 98 H CA 1.116 57.175 56.048 0.017 0.000 1.173 98 H CB 0.270 30.041 29.762 0.015 0.000 1.420 98 H HN 0.885 nan 8.280 nan 0.000 0.551 99 N N -2.130 116.649 118.700 0.131 0.000 2.647 99 N HA 0.259 4.999 4.740 -0.000 0.000 0.266 99 N C 1.230 176.795 175.510 0.093 0.000 1.373 99 N CA -0.261 52.856 53.050 0.111 0.000 0.807 99 N CB 0.533 39.095 38.487 0.124 0.000 1.513 99 N HN -0.152 nan 8.380 nan 0.000 0.505 100 G N -0.084 108.774 108.800 0.097 0.000 2.459 100 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 100 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 100 G C 0.883 175.843 174.900 0.099 0.000 1.183 100 G CA 0.746 45.898 45.100 0.086 0.000 0.776 100 G HN 0.518 nan 8.290 nan 0.000 0.552 101 F N 1.533 121.492 119.950 0.016 0.000 2.102 101 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 101 F C 2.281 178.088 175.800 0.013 0.000 1.105 101 F CA 2.055 60.064 58.000 0.014 0.000 1.239 101 F CB -0.150 38.858 39.000 0.014 0.000 0.991 101 F HN 0.226 nan 8.300 nan 0.000 0.474 102 D N 0.055 120.521 120.400 0.111 0.000 2.144 102 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 102 D C 2.216 178.471 176.300 -0.076 0.000 0.984 102 D CA 1.349 55.357 54.000 0.012 0.000 0.834 102 D CB -0.287 40.557 40.800 0.073 0.000 0.955 102 D HN 0.327 nan 8.370 nan 0.000 0.465 103 A N 0.002 122.793 122.820 -0.047 0.000 1.877 103 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 103 A C 2.385 179.920 177.584 -0.082 0.000 1.186 103 A CA 1.966 53.974 52.037 -0.048 0.000 0.620 103 A CB -1.297 17.692 19.000 -0.018 0.000 0.822 103 A HN 0.346 nan 8.150 nan 0.000 0.443 104 G N 0.045 108.765 108.800 -0.132 0.000 2.440 104 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 104 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 104 G C 1.403 176.164 174.900 -0.231 0.000 1.154 104 G CA 1.202 46.197 45.100 -0.176 0.000 0.767 104 G HN 0.361 nan 8.290 nan 0.000 0.552 105 I N 0.774 121.125 120.570 -0.365 0.000 2.252 105 I HA -0.053 4.117 4.170 -0.000 0.000 0.245 105 I C 2.544 178.589 176.117 -0.119 0.000 1.102 105 I CA 1.182 62.306 61.300 -0.293 0.000 1.385 105 I CB -0.832 36.938 38.000 -0.384 0.000 1.064 105 I HN 0.197 nan 8.210 nan 0.000 0.414 106 K N 0.418 120.771 120.400 -0.078 0.000 2.283 106 K HA -0.109 4.211 4.320 -0.000 0.000 0.202 106 K C 2.099 178.743 176.600 0.073 0.000 1.048 106 K CA 0.576 56.878 56.287 0.025 0.000 0.948 106 K CB -0.095 32.416 32.500 0.018 0.000 0.742 106 K HN 0.196 nan 8.250 nan 0.000 0.458 107 L N 0.777 122.005 121.223 0.009 0.000 2.083 107 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 107 L C 2.015 178.882 176.870 -0.006 0.000 1.083 107 L CA 1.643 56.485 54.840 0.003 0.000 0.752 107 L CB -0.069 41.975 42.059 -0.025 0.000 0.899 107 L HN 0.185 nan 8.230 nan 0.000 0.433 108 S N -3.570 112.120 115.700 -0.016 0.000 2.502 108 S HA -0.018 4.452 4.470 -0.000 0.000 0.215 108 S C 1.682 176.283 174.600 0.002 0.000 1.009 108 S CA 0.349 58.539 58.200 -0.016 0.000 0.908 108 S CB -0.203 62.981 63.200 -0.028 0.000 0.801 108 S HN 0.559 nan 8.310 nan 0.000 0.505 109 T N -0.626 113.944 114.554 0.026 0.000 2.866 109 T HA 0.178 4.528 4.350 -0.000 0.000 0.250 109 T C 1.437 176.208 174.700 0.119 0.000 1.033 109 T CA 0.364 62.498 62.100 0.057 0.000 1.145 109 T CB -0.773 68.126 68.868 0.053 0.000 0.866 109 T HN 0.227 nan 8.240 nan 0.000 0.434 110 F N 2.212 122.148 119.950 -0.023 0.000 2.367 110 F HA 0.312 4.839 4.527 -0.000 0.000 0.298 110 F C 0.620 176.418 175.800 -0.005 0.000 1.094 110 F CA 0.044 58.037 58.000 -0.012 0.000 1.409 110 F CB -0.586 38.406 39.000 -0.014 0.000 1.064 110 F HN 0.300 nan 8.300 nan 0.000 0.528 111 E N 1.185 121.333 120.200 -0.087 0.000 2.291 111 E HA -0.190 4.160 4.350 -0.000 0.000 0.181 111 E C -2.364 174.075 176.600 -0.267 0.000 1.480 111 E CA -0.011 56.297 56.400 -0.153 0.000 0.674 111 E CB -1.372 28.253 29.700 -0.125 0.000 1.108 111 E HN 0.249 nan 8.360 nan 0.000 0.357 112 P HA 0.097 nan 4.420 nan 0.000 0.277 112 P C 0.316 177.562 177.300 -0.090 0.000 1.240 112 P CA 0.065 63.050 63.100 -0.192 0.000 0.798 112 P CB 1.356 33.048 31.700 -0.014 0.000 0.979 113 A N 2.846 125.639 122.820 -0.045 0.000 1.970 113 A HA 0.112 4.432 4.320 -0.000 0.000 0.216 113 A C 1.098 178.680 177.584 -0.002 0.000 1.170 113 A CA 1.073 53.113 52.037 0.004 0.000 0.645 113 A CB -0.516 18.532 19.000 0.080 0.000 0.816 113 A HN 0.559 nan 8.150 nan 0.000 0.447 114 I N -0.805 119.755 120.570 -0.016 0.000 2.619 114 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 114 I C -0.612 175.479 176.117 -0.044 0.000 1.100 114 I CA -0.279 60.986 61.300 -0.057 0.000 1.043 114 I CB 2.185 40.099 38.000 -0.143 0.000 1.239 114 I HN 0.246 nan 8.210 nan 0.000 0.420 115 M N 6.169 125.744 119.600 -0.042 0.000 2.167 115 M HA 0.418 4.898 4.480 -0.000 0.000 0.333 115 M C -0.400 175.868 176.300 -0.053 0.000 1.030 115 M CA -0.348 54.934 55.300 -0.030 0.000 0.963 115 M CB 1.418 34.009 32.600 -0.014 0.000 1.589 115 M HN 0.712 nan 8.290 nan 0.000 0.431 116 T N 2.967 117.485 114.554 -0.060 0.000 2.845 116 T HA 0.601 4.951 4.350 -0.000 0.000 0.288 116 T C -0.838 173.839 174.700 -0.038 0.000 0.980 116 T CA -0.790 61.269 62.100 -0.070 0.000 1.071 116 T CB 1.354 70.169 68.868 -0.089 0.000 0.941 116 T HN 0.652 nan 8.240 nan 0.000 0.487 117 L N 2.535 123.738 121.223 -0.033 0.000 2.491 117 L HA 0.500 4.840 4.340 -0.000 0.000 0.267 117 L C -0.942 175.927 176.870 -0.001 0.000 0.971 117 L CA -0.438 54.395 54.840 -0.012 0.000 0.857 117 L CB 1.796 43.849 42.059 -0.009 0.000 1.226 117 L HN 0.878 nan 8.230 nan 0.000 0.408 118 D N 3.422 123.831 120.400 0.015 0.000 2.371 118 D HA 0.184 4.824 4.640 -0.000 0.000 0.256 118 D C 0.901 177.218 176.300 0.028 0.000 1.193 118 D CA 0.170 54.188 54.000 0.030 0.000 0.881 118 D CB 0.900 41.729 40.800 0.048 0.000 1.143 118 D HN 0.667 nan 8.370 nan 0.000 0.473 119 L N 2.530 123.770 121.223 0.028 0.000 2.627 119 L HA 0.072 4.412 4.340 -0.000 0.000 0.233 119 L C 0.903 177.789 176.870 0.026 0.000 1.144 119 L CA 0.209 55.063 54.840 0.023 0.000 0.892 119 L CB 0.040 42.110 42.059 0.018 0.000 1.039 119 L HN 0.330 nan 8.230 nan 0.000 0.442 120 S N -0.083 115.637 115.700 0.033 0.000 2.651 120 S HA 0.354 4.824 4.470 -0.000 0.000 0.246 120 S C 0.431 175.049 174.600 0.030 0.000 1.039 120 S CA -0.356 57.863 58.200 0.031 0.000 1.013 120 S CB 0.118 63.340 63.200 0.036 0.000 0.861 120 S HN 0.199 nan 8.310 nan 0.000 0.485 121 M N 3.245 122.864 119.600 0.031 0.000 2.146 121 M HA 0.217 4.697 4.480 -0.000 0.000 0.352 121 M C -1.488 174.827 176.300 0.026 0.000 1.343 121 M CA -1.934 53.385 55.300 0.032 0.000 1.115 121 M CB 0.628 33.251 32.600 0.039 0.000 1.657 121 M HN -0.068 nan 8.290 nan 0.000 0.471 122 P HA -0.112 nan 4.420 nan 0.000 0.219 122 P C 0.337 177.648 177.300 0.018 0.000 1.150 122 P CA 1.336 64.447 63.100 0.017 0.000 0.814 122 P CB 0.155 31.863 31.700 0.013 0.000 0.787 123 K N -0.928 119.486 120.400 0.023 0.000 2.437 123 K HA 0.236 4.556 4.320 -0.000 0.000 0.205 123 K C -0.113 176.506 176.600 0.032 0.000 1.026 123 K CA -0.260 56.043 56.287 0.026 0.000 1.153 123 K CB 0.290 32.806 32.500 0.027 0.000 0.863 123 K HN 0.025 nan 8.250 nan 0.000 0.502 124 L N 1.170 122.412 121.223 0.031 0.000 2.555 124 L HA 0.241 4.581 4.340 -0.000 0.000 0.264 124 L C -1.588 175.297 176.870 0.025 0.000 0.972 124 L CA -0.541 54.319 54.840 0.032 0.000 0.876 124 L CB 1.571 43.653 42.059 0.039 0.000 1.216 124 L HN -0.088 nan 8.230 nan 0.000 0.415 125 D N 2.993 123.405 120.400 0.021 0.000 2.338 125 D HA 0.218 4.857 4.640 -0.000 0.000 0.255 125 D C 1.161 177.470 176.300 0.014 0.000 1.237 125 D CA 0.749 54.758 54.000 0.016 0.000 0.883 125 D CB 1.830 42.638 40.800 0.014 0.000 1.087 125 D HN 0.791 nan 8.370 nan 0.000 0.485 126 G N 3.637 112.444 108.800 0.013 0.000 2.432 126 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 126 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 126 G C 1.461 176.364 174.900 0.005 0.000 1.135 126 G CA 0.238 45.343 45.100 0.009 0.000 0.767 126 G HN 0.474 nan 8.290 nan 0.000 0.550 127 L N 1.144 122.369 121.223 0.003 0.000 2.083 127 L HA 0.012 4.351 4.340 -0.000 0.000 0.209 127 L C 2.210 179.081 176.870 0.002 0.000 1.083 127 L CA 1.406 56.246 54.840 0.000 0.000 0.752 127 L CB -0.543 41.515 42.059 -0.001 0.000 0.899 127 L HN 0.119 nan 8.230 nan 0.000 0.433 128 D N -1.166 119.237 120.400 0.005 0.000 2.224 128 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 128 D C 2.392 178.696 176.300 0.007 0.000 0.965 128 D CA 0.722 54.727 54.000 0.007 0.000 0.852 128 D CB 0.083 40.889 40.800 0.011 0.000 0.947 128 D HN 0.122 nan 8.370 nan 0.000 0.494 129 V N 1.313 121.232 119.914 0.008 0.000 2.295 129 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 129 V C 2.509 178.604 176.094 0.001 0.000 1.049 129 V CA 1.163 63.466 62.300 0.005 0.000 1.024 129 V CB -0.343 31.483 31.823 0.006 0.000 0.648 129 V HN 0.163 nan 8.190 nan 0.000 0.447 130 I N -0.607 119.963 120.570 -0.001 0.000 2.226 130 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 130 I C 2.738 178.853 176.117 -0.003 0.000 1.100 130 I CA 1.525 62.823 61.300 -0.003 0.000 1.374 130 I CB -0.463 37.535 38.000 -0.005 0.000 1.057 130 I HN 0.174 nan 8.210 nan 0.000 0.413 131 R N 0.579 121.078 120.500 -0.001 0.000 2.094 131 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 131 R C 2.559 178.859 176.300 0.000 0.000 1.137 131 R CA 2.162 58.262 56.100 -0.001 0.000 0.943 131 R CB -0.342 29.958 30.300 0.001 0.000 0.850 131 R HN 0.264 nan 8.270 nan 0.000 0.433 132 S N 0.634 116.335 115.700 0.002 0.000 2.368 132 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 132 S C 1.692 176.291 174.600 -0.002 0.000 1.030 132 S CA 0.900 59.101 58.200 0.002 0.000 0.999 132 S CB -0.248 62.955 63.200 0.005 0.000 0.844 132 S HN 0.143 nan 8.310 nan 0.000 0.459 133 L N 1.981 123.202 121.223 -0.004 0.000 2.027 133 L HA 0.043 4.383 4.340 -0.000 0.000 0.206 133 L C 2.275 179.141 176.870 -0.006 0.000 1.074 133 L CA 1.726 56.562 54.840 -0.007 0.000 0.745 133 L CB -0.562 41.492 42.059 -0.008 0.000 0.898 133 L HN 0.074 nan 8.230 nan 0.000 0.433 134 R N -0.891 119.606 120.500 -0.005 0.000 2.090 134 R HA -0.053 4.287 4.340 -0.000 0.000 0.228 134 R C 2.179 178.477 176.300 -0.004 0.000 1.110 134 R CA 0.897 56.995 56.100 -0.005 0.000 0.973 134 R CB -0.518 29.779 30.300 -0.005 0.000 0.869 134 R HN 0.418 nan 8.270 nan 0.000 0.440 135 Q N 0.550 120.349 119.800 -0.002 0.000 2.096 135 Q HA -0.014 4.326 4.340 -0.000 0.000 0.197 135 Q C 1.152 177.151 176.000 -0.001 0.000 0.964 135 Q CA 1.299 57.101 55.803 -0.001 0.000 0.838 135 Q CB -0.056 28.682 28.738 -0.000 0.000 0.906 135 Q HN 0.232 nan 8.270 nan 0.000 0.444 136 N N 0.223 118.922 118.700 -0.001 0.000 2.398 136 N HA 0.058 4.798 4.740 -0.000 0.000 0.188 136 N C -0.939 174.569 175.510 -0.003 0.000 1.122 136 N CA 0.126 53.175 53.050 -0.001 0.000 0.866 136 N CB 0.303 38.790 38.487 0.000 0.000 0.970 136 N HN 0.088 nan 8.380 nan 0.000 0.462 137 K N -0.320 120.077 120.400 -0.004 0.000 3.653 137 K HA -0.140 4.180 4.320 -0.000 0.000 0.275 137 K C -0.827 175.768 176.600 -0.007 0.000 0.962 137 K CA 0.063 56.347 56.287 -0.005 0.000 0.773 137 K CB -1.847 30.651 32.500 -0.004 0.000 1.463 137 K HN -0.022 nan 8.250 nan 0.000 0.450 138 V N 0.631 120.540 119.914 -0.009 0.000 2.775 138 V HA 0.305 4.425 4.120 -0.000 0.000 0.299 138 V C 1.179 177.266 176.094 -0.013 0.000 1.062 138 V CA -0.225 62.068 62.300 -0.012 0.000 1.063 138 V CB 1.413 33.226 31.823 -0.016 0.000 0.994 138 V HN 0.536 nan 8.190 nan 0.000 0.483 139 A N 4.454 127.266 122.820 -0.014 0.000 2.522 139 A HA 0.241 4.561 4.320 -0.000 0.000 0.256 139 A C 0.792 178.365 177.584 -0.018 0.000 1.086 139 A CA -0.046 51.982 52.037 -0.015 0.000 0.763 139 A CB -0.801 18.190 19.000 -0.014 0.000 1.024 139 A HN 1.037 nan 8.150 nan 0.000 0.502 140 N N 1.757 120.446 118.700 -0.017 0.000 2.573 140 N HA -0.137 4.603 4.740 -0.000 0.000 0.280 140 N C -0.573 174.924 175.510 -0.022 0.000 1.187 140 N CA 0.989 54.027 53.050 -0.020 0.000 0.717 140 N CB -0.574 37.898 38.487 -0.025 0.000 0.899 140 N HN 0.893 nan 8.380 nan 0.000 0.546 141 Q N 1.353 121.143 119.800 -0.017 0.000 2.313 141 Q HA 0.257 4.597 4.340 -0.000 0.000 0.266 141 Q C -1.557 174.433 176.000 -0.017 0.000 0.989 141 Q CA -0.983 54.810 55.803 -0.017 0.000 0.890 141 Q CB 0.634 29.364 28.738 -0.013 0.000 1.200 141 Q HN 0.314 nan 8.270 nan 0.000 0.396 142 P HA 0.092 nan 4.420 nan 0.000 0.274 142 P C -0.938 176.352 177.300 -0.018 0.000 1.246 142 P CA -0.455 62.633 63.100 -0.019 0.000 0.795 142 P CB 0.755 32.443 31.700 -0.020 0.000 1.006 143 K N 1.290 121.678 120.400 -0.020 0.000 2.298 143 K HA 0.339 4.659 4.320 -0.000 0.000 0.280 143 K C 0.258 176.838 176.600 -0.033 0.000 1.032 143 K CA -0.219 56.054 56.287 -0.023 0.000 0.958 143 K CB 0.204 32.689 32.500 -0.024 0.000 0.978 143 K HN 0.453 nan 8.250 nan 0.000 0.472 144 I N 3.538 124.092 120.570 -0.027 0.000 2.312 144 I HA 0.132 4.302 4.170 -0.000 0.000 0.290 144 I C -0.241 175.855 176.117 -0.035 0.000 1.008 144 I CA -1.004 60.278 61.300 -0.029 0.000 1.226 144 I CB 0.888 38.877 38.000 -0.018 0.000 1.371 144 I HN 0.216 nan 8.210 nan 0.000 0.468 145 L N 9.352 130.541 121.223 -0.056 0.000 2.277 145 L HA 0.426 4.766 4.340 -0.000 0.000 0.284 145 L C -0.103 176.729 176.870 -0.062 0.000 1.028 145 L CA -0.482 54.314 54.840 -0.073 0.000 0.835 145 L CB 1.244 43.226 42.059 -0.128 0.000 1.215 145 L HN 0.419 nan 8.230 nan 0.000 0.425 146 V N 3.404 123.303 119.914 -0.024 0.000 2.607 146 V HA 0.583 4.703 4.120 -0.000 0.000 0.289 146 V C -0.039 176.037 176.094 -0.030 0.000 1.053 146 V CA -0.659 61.635 62.300 -0.011 0.000 0.996 146 V CB 1.321 33.154 31.823 0.017 0.000 0.995 146 V HN 0.415 nan 8.190 nan 0.000 0.476 147 V N 4.250 124.146 119.914 -0.031 0.000 2.347 147 V HA 0.564 4.684 4.120 -0.000 0.000 0.280 147 V C 0.390 176.506 176.094 0.037 0.000 1.021 147 V CA 0.252 62.531 62.300 -0.036 0.000 0.847 147 V CB 0.816 32.628 31.823 -0.019 0.000 0.990 147 V HN 1.151 nan 8.190 nan 0.000 0.444 148 S N 3.195 118.938 115.700 0.071 0.000 2.726 148 S HA 0.945 5.415 4.470 -0.000 0.000 0.308 148 S C 0.457 175.121 174.600 0.107 0.000 1.115 148 S CA 0.345 58.597 58.200 0.086 0.000 0.965 148 S CB 2.044 65.305 63.200 0.101 0.000 1.145 148 S HN 0.929 nan 8.310 nan 0.000 0.532 149 G N 0.496 109.345 108.800 0.081 0.000 3.246 149 G HA2 0.210 4.170 3.960 -0.000 0.000 0.160 149 G HA3 0.210 4.170 3.960 -0.000 0.000 0.160 149 G C 0.264 175.198 174.900 0.056 0.000 1.458 149 G CA 0.123 45.273 45.100 0.082 0.000 1.139 149 G HN 0.600 nan 8.290 nan 0.000 0.750 150 L N 0.882 122.129 121.223 0.041 0.000 2.007 150 L HA 0.285 4.625 4.340 -0.000 0.000 0.205 150 L C 0.992 177.871 176.870 0.016 0.000 1.073 150 L CA 0.997 55.853 54.840 0.028 0.000 0.744 150 L CB -0.589 41.484 42.059 0.023 0.000 0.898 150 L HN 0.140 nan 8.230 nan 0.000 0.435 151 D N 1.010 121.417 120.400 0.012 0.000 2.348 151 D HA 0.011 4.651 4.640 -0.000 0.000 0.259 151 D C 0.843 177.136 176.300 -0.012 0.000 1.296 151 D CA 0.216 54.216 54.000 0.001 0.000 0.931 151 D CB 0.770 41.571 40.800 0.002 0.000 1.067 151 D HN 0.205 nan 8.370 nan 0.000 0.503 152 K N 2.419 122.808 120.400 -0.018 0.000 2.103 152 K HA -0.055 4.265 4.320 -0.000 0.000 0.204 152 K C 1.733 178.304 176.600 -0.048 0.000 1.052 152 K CA 0.750 57.014 56.287 -0.038 0.000 0.945 152 K CB 0.110 32.591 32.500 -0.033 0.000 0.722 152 K HN 0.352 nan 8.250 nan 0.000 0.443 153 A N 2.318 125.119 122.820 -0.033 0.000 1.930 153 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 153 A C 2.135 179.699 177.584 -0.033 0.000 1.175 153 A CA 1.486 53.504 52.037 -0.032 0.000 0.627 153 A CB -0.319 18.668 19.000 -0.021 0.000 0.815 153 A HN 0.238 nan 8.150 nan 0.000 0.443 154 K N -0.576 119.808 120.400 -0.027 0.000 2.026 154 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 154 K C 1.927 178.506 176.600 -0.036 0.000 1.048 154 K CA 1.572 57.845 56.287 -0.023 0.000 0.929 154 K CB -0.317 32.176 32.500 -0.012 0.000 0.713 154 K HN 0.320 nan 8.250 nan 0.000 0.439 155 L N 1.746 122.938 121.223 -0.052 0.000 2.012 155 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 155 L C 2.271 179.074 176.870 -0.112 0.000 1.073 155 L CA 1.778 56.565 54.840 -0.088 0.000 0.748 155 L CB -0.582 41.396 42.059 -0.134 0.000 0.891 155 L HN 0.275 nan 8.230 nan 0.000 0.431 156 Q N -0.776 118.962 119.800 -0.104 0.000 2.170 156 Q HA -0.242 4.098 4.340 -0.000 0.000 0.203 156 Q C 2.266 178.229 176.000 -0.061 0.000 0.976 156 Q CA 1.582 57.329 55.803 -0.092 0.000 0.858 156 Q CB -0.254 28.438 28.738 -0.076 0.000 0.907 156 Q HN 0.593 nan 8.270 nan 0.000 0.433 157 Q N 0.384 120.156 119.800 -0.047 0.000 2.172 157 Q HA 0.008 4.348 4.340 -0.000 0.000 0.200 157 Q C 1.801 177.784 176.000 -0.029 0.000 0.964 157 Q CA 1.479 57.263 55.803 -0.032 0.000 0.855 157 Q CB -0.310 28.414 28.738 -0.023 0.000 0.918 157 Q HN 0.324 nan 8.270 nan 0.000 0.444 158 A N -0.690 122.110 122.820 -0.033 0.000 1.930 158 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 158 A C 2.229 179.797 177.584 -0.027 0.000 1.175 158 A CA 1.525 53.547 52.037 -0.026 0.000 0.627 158 A CB -0.743 18.243 19.000 -0.023 0.000 0.815 158 A HN 0.253 nan 8.150 nan 0.000 0.443 159 V N -0.082 119.806 119.914 -0.043 0.000 2.295 159 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 159 V C 2.751 178.829 176.094 -0.027 0.000 1.049 159 V CA 2.504 64.781 62.300 -0.038 0.000 1.024 159 V CB -1.274 30.510 31.823 -0.066 0.000 0.648 159 V HN 0.623 nan 8.190 nan 0.000 0.447 160 T N -0.793 113.744 114.554 -0.029 0.000 2.833 160 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 160 T C 1.858 176.549 174.700 -0.015 0.000 1.054 160 T CA 1.524 63.612 62.100 -0.021 0.000 1.135 160 T CB -0.194 68.661 68.868 -0.021 0.000 0.869 160 T HN 0.369 nan 8.240 nan 0.000 0.466 161 E N 0.479 120.670 120.200 -0.015 0.000 2.216 161 E HA 0.148 4.498 4.350 -0.000 0.000 0.192 161 E C 1.456 178.051 176.600 -0.009 0.000 0.988 161 E CA 0.820 57.213 56.400 -0.011 0.000 0.834 161 E CB -0.127 29.567 29.700 -0.010 0.000 0.772 161 E HN 0.557 nan 8.360 nan 0.000 0.479 162 G N -1.239 107.556 108.800 -0.009 0.000 2.207 162 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.193 162 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.193 162 G C 0.007 174.904 174.900 -0.005 0.000 1.050 162 G CA -0.224 44.872 45.100 -0.007 0.000 0.780 162 G HN 0.421 nan 8.290 nan 0.000 0.504 163 A N 0.147 122.964 122.820 -0.005 0.000 2.440 163 A HA 0.580 4.900 4.320 -0.000 0.000 0.251 163 A C 1.103 178.691 177.584 0.007 0.000 1.089 163 A CA 0.672 52.709 52.037 0.000 0.000 0.779 163 A CB 0.409 19.411 19.000 0.004 0.000 1.022 163 A HN 0.199 nan 8.150 nan 0.000 0.492 164 D N 0.250 120.654 120.400 0.006 0.000 2.201 164 D HA 0.031 4.671 4.640 -0.000 0.000 0.209 164 D C -0.096 176.220 176.300 0.027 0.000 0.961 164 D CA 1.114 55.120 54.000 0.010 0.000 0.861 164 D CB 0.364 41.162 40.800 -0.003 0.000 0.997 164 D HN 0.648 nan 8.370 nan 0.000 0.486 165 D N -1.649 118.768 120.400 0.029 0.000 2.626 165 D HA 0.252 4.892 4.640 -0.000 0.000 0.278 165 D C -1.400 174.957 176.300 0.096 0.000 1.211 165 D CA -0.737 53.301 54.000 0.063 0.000 0.903 165 D CB 1.712 42.503 40.800 -0.016 0.000 1.408 165 D HN -0.021 nan 8.370 nan 0.000 0.454 166 Y N -0.789 119.461 120.300 -0.085 0.000 2.605 166 Y HA 0.772 5.322 4.550 -0.000 0.000 0.343 166 Y C -1.663 174.146 175.900 -0.152 0.000 1.036 166 Y CA -1.099 56.938 58.100 -0.106 0.000 1.065 166 Y CB 1.244 39.661 38.460 -0.071 0.000 1.288 166 Y HN 0.217 nan 8.280 nan 0.000 0.481 167 L N 2.496 123.562 121.223 -0.262 0.000 2.362 167 L HA 0.485 4.825 4.340 -0.000 0.000 0.275 167 L C -0.841 175.973 176.870 -0.094 0.000 0.998 167 L CA -0.717 53.859 54.840 -0.440 0.000 0.820 167 L CB 2.227 43.779 42.059 -0.846 0.000 1.270 167 L HN 0.768 nan 8.230 nan 0.000 0.415 168 E N 3.195 123.400 120.200 0.009 0.000 2.145 168 E HA 0.277 4.627 4.350 -0.000 0.000 0.270 168 E C -0.976 175.758 176.600 0.224 0.000 0.906 168 E CA -0.758 55.758 56.400 0.194 0.000 0.761 168 E CB 1.231 31.104 29.700 0.288 0.000 1.116 168 E HN 0.361 nan 8.360 nan 0.000 0.408 169 K N 4.659 125.203 120.400 0.240 0.000 2.412 169 K HA 0.173 4.493 4.320 -0.000 0.000 0.281 169 K C -2.068 174.611 176.600 0.130 0.000 1.027 169 K CA -1.275 55.151 56.287 0.230 0.000 0.989 169 K CB 0.316 32.923 32.500 0.178 0.000 0.935 169 K HN 0.366 nan 8.250 nan 0.000 0.475 170 P HA 0.225 nan 4.420 nan 0.000 0.288 170 P C -1.129 176.239 177.300 0.113 0.000 1.267 170 P CA -0.499 62.632 63.100 0.051 0.000 0.815 170 P CB 0.458 32.150 31.700 -0.013 0.000 0.989 171 F N -0.699 119.246 119.950 -0.008 0.000 2.551 171 F HA 0.619 5.146 4.527 -0.000 0.000 0.316 171 F C -0.425 175.364 175.800 -0.019 0.000 1.089 171 F CA -1.315 56.673 58.000 -0.021 0.000 0.915 171 F CB 1.223 40.200 39.000 -0.038 0.000 1.186 171 F HN 0.073 nan 8.300 nan 0.000 0.456 172 D N 1.409 121.887 120.400 0.131 0.000 2.344 172 D HA 0.188 4.828 4.640 -0.000 0.000 0.244 172 D C 0.752 177.132 176.300 0.134 0.000 1.134 172 D CA -0.145 53.886 54.000 0.050 0.000 0.930 172 D CB 0.908 41.741 40.800 0.054 0.000 1.175 172 D HN 0.619 nan 8.370 nan 0.000 0.437 173 N N 1.490 120.224 118.700 0.056 0.000 2.244 173 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 173 N C 0.817 176.389 175.510 0.103 0.000 1.016 173 N CA 0.649 53.753 53.050 0.090 0.000 0.866 173 N CB -0.035 38.478 38.487 0.043 0.000 0.980 173 N HN 0.477 nan 8.380 nan 0.000 0.430 174 D N 1.219 121.667 120.400 0.081 0.000 2.104 174 D HA -0.090 4.550 4.640 -0.000 0.000 0.194 174 D C 1.835 178.183 176.300 0.080 0.000 0.994 174 D CA 1.172 55.217 54.000 0.074 0.000 0.830 174 D CB -0.212 40.619 40.800 0.050 0.000 0.959 174 D HN 0.225 nan 8.370 nan 0.000 0.452 175 A N 0.764 123.638 122.820 0.091 0.000 1.902 175 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 175 A C 2.182 179.782 177.584 0.027 0.000 1.181 175 A CA 1.075 53.149 52.037 0.062 0.000 0.623 175 A CB -0.690 18.365 19.000 0.090 0.000 0.818 175 A HN 0.258 nan 8.150 nan 0.000 0.443 176 L N -0.068 121.212 121.223 0.096 0.000 1.994 176 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 176 L C 2.235 179.084 176.870 -0.036 0.000 1.071 176 L CA 1.872 56.712 54.840 0.001 0.000 0.745 176 L CB -0.550 41.595 42.059 0.143 0.000 0.892 176 L HN 0.392 nan 8.230 nan 0.000 0.431 177 L N -0.646 120.605 121.223 0.047 0.000 2.141 177 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 177 L C 2.278 179.303 176.870 0.259 0.000 1.094 177 L CA 1.066 55.977 54.840 0.118 0.000 0.763 177 L CB -0.928 41.276 42.059 0.242 0.000 0.908 177 L HN 0.305 nan 8.230 nan 0.000 0.437 178 D N 0.011 120.505 120.400 0.156 0.000 2.123 178 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 178 D C 2.371 178.710 176.300 0.065 0.000 0.992 178 D CA 1.006 55.079 54.000 0.121 0.000 0.833 178 D CB -0.075 40.750 40.800 0.042 0.000 0.954 178 D HN 0.111 nan 8.370 nan 0.000 0.455 179 R N 0.368 120.850 120.500 -0.030 0.000 2.092 179 R HA -0.023 4.317 4.340 -0.000 0.000 0.231 179 R C 2.232 178.472 176.300 -0.099 0.000 1.119 179 R CA 0.259 56.305 56.100 -0.090 0.000 0.970 179 R CB -0.766 29.429 30.300 -0.174 0.000 0.864 179 R HN 0.278 nan 8.270 nan 0.000 0.440 180 I N 0.283 120.757 120.570 -0.161 0.000 2.163 180 I HA -0.211 3.959 4.170 -0.000 0.000 0.240 180 I C 2.003 178.017 176.117 -0.171 0.000 1.081 180 I CA 1.496 62.617 61.300 -0.299 0.000 1.353 180 I CB -1.369 36.274 38.000 -0.596 0.000 1.054 180 I HN 0.199 nan 8.210 nan 0.000 0.407 181 H N 0.564 119.659 119.070 0.043 0.000 2.387 181 H HA -0.140 4.416 4.556 -0.000 0.000 0.299 181 H C 1.843 177.209 175.328 0.063 0.000 1.090 181 H CA 1.561 57.676 56.048 0.113 0.000 1.332 181 H CB -0.076 29.750 29.762 0.108 0.000 1.386 181 H HN 0.284 nan 8.280 nan 0.000 0.516 182 D N -0.001 120.479 120.400 0.134 0.000 2.144 182 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 182 D C 1.895 178.221 176.300 0.043 0.000 0.978 182 D CA 0.566 54.607 54.000 0.070 0.000 0.833 182 D CB -0.089 40.730 40.800 0.032 0.000 0.961 182 D HN 0.178 nan 8.370 nan 0.000 0.470 183 L N 0.257 121.490 121.223 0.017 0.000 2.109 183 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 183 L C 1.201 178.090 176.870 0.031 0.000 1.086 183 L CA 0.799 55.640 54.840 0.003 0.000 0.760 183 L CB -0.453 41.581 42.059 -0.041 0.000 0.910 183 L HN -0.083 nan 8.230 nan 0.000 0.437 184 V N 0.000 119.955 119.914 0.069 0.000 2.409 184 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 184 V CA 0.000 62.360 62.300 0.100 0.000 1.235 184 V CB 0.000 31.928 31.823 0.175 0.000 1.184 184 V HN 0.000 nan 8.190 nan 0.000 0.556