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 3lr5_1_A DATA FIRST_RESID 29 DATA SEQUENCE MSFRVIEREP RAQRVALQLV AIVKLTRTAL LYSDPDLRRA LLQDLESNEG DATA SEQUENCE VRVYPREKTD KFKLQPDESV NRLIEHDIRS RLGDDTVIAQ SVNDIPGVWI DATA SEQUENCE SFKIDDDDYW VALDRDQLD 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 29 M HA 0.000 nan 4.480 nan 0.000 0.227 29 M C 0.000 176.254 176.300 -0.077 0.000 1.140 29 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 29 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 30 S N 0.008 115.611 115.700 -0.161 0.000 2.617 30 S HA 0.702 5.173 4.470 0.002 0.000 0.269 30 S C 0.469 174.970 174.600 -0.164 0.000 1.292 30 S CA 0.340 58.361 58.200 -0.298 0.000 1.010 30 S CB 0.018 62.834 63.200 -0.640 0.000 0.944 30 S HN 1.572 nan 8.310 nan 0.000 0.536 31 F N -2.405 117.546 119.950 0.001 0.000 3.093 31 F HA -0.157 4.371 4.527 0.001 0.000 0.287 31 F C 1.041 176.842 175.800 0.001 0.000 0.882 31 F CA 0.865 58.865 58.000 0.001 0.000 1.063 31 F CB -2.680 36.321 39.000 0.001 0.000 1.097 31 F HN 0.979 nan 8.300 nan 0.000 0.604 32 R N 0.410 121.002 120.500 0.152 0.000 2.207 32 R HA 0.736 5.078 4.340 0.002 0.000 0.334 32 R C 0.056 176.401 176.300 0.075 0.000 1.013 32 R CA 0.136 56.288 56.100 0.087 0.000 0.858 32 R CB 0.953 31.282 30.300 0.047 0.000 1.094 32 R HN 0.387 nan 8.270 nan 0.000 0.457 33 V N 3.681 123.631 119.914 0.060 0.000 2.963 33 V HA 0.443 4.564 4.120 0.002 0.000 0.306 33 V C 0.314 176.428 176.094 0.033 0.000 1.077 33 V CA -0.353 61.974 62.300 0.043 0.000 1.124 33 V CB 0.768 32.610 31.823 0.031 0.000 0.987 33 V HN 0.761 nan 8.190 nan 0.000 0.487 34 I N 4.329 124.916 120.570 0.028 0.000 2.339 34 I HA 0.405 4.576 4.170 0.002 0.000 0.290 34 I C -0.134 175.994 176.117 0.018 0.000 0.994 34 I CA -0.550 60.763 61.300 0.023 0.000 1.191 34 I CB 1.342 39.356 38.000 0.022 0.000 1.343 34 I HN 0.648 nan 8.210 nan 0.000 0.458 35 E N 6.250 126.460 120.200 0.016 0.000 2.289 35 E HA 0.263 4.614 4.350 0.002 0.000 0.278 35 E C 0.237 176.845 176.600 0.014 0.000 1.032 35 E CA 0.142 56.551 56.400 0.014 0.000 0.854 35 E CB 0.776 30.484 29.700 0.013 0.000 1.046 35 E HN 0.431 nan 8.360 nan 0.000 0.409 36 R N 2.949 123.458 120.500 0.014 0.000 2.517 36 R HA 0.164 4.505 4.340 0.002 0.000 0.265 36 R C -0.381 175.929 176.300 0.017 0.000 0.921 36 R CA -0.120 55.989 56.100 0.015 0.000 1.054 36 R CB 0.737 31.047 30.300 0.015 0.000 1.340 36 R HN 0.496 nan 8.270 nan 0.000 0.551 37 E N 2.791 123.001 120.200 0.017 0.000 2.152 37 E HA 0.195 4.546 4.350 0.002 0.000 0.285 37 E C -2.406 174.207 176.600 0.021 0.000 1.043 37 E CA -1.962 54.449 56.400 0.019 0.000 0.839 37 E CB 0.882 30.592 29.700 0.016 0.000 1.069 37 E HN -0.119 nan 8.360 nan 0.000 0.399 38 P HA 0.002 nan 4.420 nan 0.000 0.265 38 P C -0.630 176.686 177.300 0.026 0.000 1.193 38 P CA 0.076 63.193 63.100 0.028 0.000 0.765 38 P CB 0.574 32.296 31.700 0.038 0.000 0.823 39 R N 1.706 122.220 120.500 0.022 0.000 2.500 39 R HA 0.637 4.978 4.340 0.002 0.000 0.275 39 R C 0.145 176.460 176.300 0.025 0.000 1.051 39 R CA -0.489 55.623 56.100 0.020 0.000 1.088 39 R CB 0.370 30.679 30.300 0.015 0.000 1.063 39 R HN 0.489 nan 8.270 nan 0.000 0.511 40 A N 1.797 124.631 122.820 0.023 0.000 2.340 40 A HA 0.211 4.532 4.320 0.002 0.000 0.268 40 A C -0.292 177.306 177.584 0.023 0.000 1.100 40 A CA -0.418 51.635 52.037 0.026 0.000 0.803 40 A CB 0.271 19.285 19.000 0.023 0.000 1.043 40 A HN 0.667 nan 8.150 nan 0.000 0.488 41 Q N 0.029 119.845 119.800 0.027 0.000 2.421 41 Q HA 0.070 4.411 4.340 0.002 0.000 0.255 41 Q C 1.366 177.378 176.000 0.019 0.000 1.013 41 Q CA -0.099 55.718 55.803 0.023 0.000 0.895 41 Q CB 0.735 29.489 28.738 0.027 0.000 1.271 41 Q HN 0.824 nan 8.270 nan 0.000 0.460 42 R N 1.308 121.817 120.500 0.015 0.000 2.096 42 R HA -0.203 4.138 4.340 0.002 0.000 0.240 42 R C 1.672 177.980 176.300 0.012 0.000 1.139 42 R CA 1.928 58.035 56.100 0.012 0.000 0.952 42 R CB -0.328 29.978 30.300 0.010 0.000 0.854 42 R HN 0.562 nan 8.270 nan 0.000 0.436 43 V N 1.127 121.050 119.914 0.016 0.000 2.407 43 V HA -0.240 3.881 4.120 0.002 0.000 0.248 43 V C 2.523 178.630 176.094 0.021 0.000 1.055 43 V CA 1.929 64.239 62.300 0.018 0.000 1.049 43 V CB -0.735 31.101 31.823 0.023 0.000 0.662 43 V HN 0.610 nan 8.190 nan 0.000 0.455 44 A N -0.509 122.326 122.820 0.025 0.000 1.898 44 A HA -0.132 4.189 4.320 0.002 0.000 0.216 44 A C 2.233 179.828 177.584 0.017 0.000 1.181 44 A CA 1.565 53.618 52.037 0.026 0.000 0.620 44 A CB -0.489 18.530 19.000 0.033 0.000 0.819 44 A HN 0.465 nan 8.150 nan 0.000 0.442 45 L N -0.763 120.467 121.223 0.013 0.000 1.990 45 L HA -0.318 4.023 4.340 0.002 0.000 0.213 45 L C 2.982 179.852 176.870 0.000 0.000 1.072 45 L CA 2.131 56.974 54.840 0.006 0.000 0.755 45 L CB -0.738 41.324 42.059 0.004 0.000 0.889 45 L HN 0.543 nan 8.230 nan 0.000 0.432 46 Q N -0.458 119.343 119.800 0.001 0.000 2.061 46 Q HA -0.221 4.120 4.340 0.002 0.000 0.204 46 Q C 2.318 178.315 176.000 -0.005 0.000 0.984 46 Q CA 1.417 57.218 55.803 -0.004 0.000 0.846 46 Q CB -0.120 28.617 28.738 -0.002 0.000 0.902 46 Q HN 0.510 nan 8.270 nan 0.000 0.421 47 L N -0.391 120.834 121.223 0.004 0.000 2.072 47 L HA -0.143 4.198 4.340 0.002 0.000 0.205 47 L C 2.348 179.219 176.870 0.002 0.000 1.079 47 L CA 0.517 55.362 54.840 0.008 0.000 0.752 47 L CB -0.386 41.689 42.059 0.026 0.000 0.906 47 L HN 0.083 nan 8.230 nan 0.000 0.436 48 V N 0.362 120.278 119.914 0.003 0.000 2.324 48 V HA -0.352 3.769 4.120 0.002 0.000 0.250 48 V C 2.743 178.821 176.094 -0.026 0.000 1.060 48 V CA 2.025 64.321 62.300 -0.006 0.000 1.042 48 V CB -0.965 30.856 31.823 -0.003 0.000 0.650 48 V HN 0.507 nan 8.190 nan 0.000 0.450 49 A N -0.678 122.127 122.820 -0.025 0.000 1.930 49 A HA -0.151 4.170 4.320 0.002 0.000 0.217 49 A C 2.194 179.746 177.584 -0.054 0.000 1.175 49 A CA 1.828 53.843 52.037 -0.036 0.000 0.627 49 A CB -0.494 18.489 19.000 -0.028 0.000 0.815 49 A HN 0.489 nan 8.150 nan 0.000 0.443 50 I N -0.531 120.010 120.570 -0.050 0.000 2.315 50 I HA -0.171 4.000 4.170 0.002 0.000 0.248 50 I C 2.221 178.274 176.117 -0.106 0.000 1.117 50 I CA 0.958 62.219 61.300 -0.065 0.000 1.404 50 I CB 0.110 38.082 38.000 -0.047 0.000 1.071 50 I HN 0.153 nan 8.210 nan 0.000 0.419 51 V N 0.603 120.455 119.914 -0.104 0.000 2.358 51 V HA -0.305 3.817 4.120 0.002 0.000 0.246 51 V C 2.426 178.356 176.094 -0.273 0.000 1.047 51 V CA 2.072 64.257 62.300 -0.192 0.000 1.035 51 V CB -0.705 31.061 31.823 -0.095 0.000 0.658 51 V HN 0.398 nan 8.190 nan 0.000 0.452 52 K N -0.046 120.258 120.400 -0.160 0.000 2.057 52 K HA -0.188 4.133 4.320 0.002 0.000 0.206 52 K C 2.126 178.642 176.600 -0.140 0.000 1.050 52 K CA 1.559 57.764 56.287 -0.137 0.000 0.935 52 K CB -0.245 32.210 32.500 -0.074 0.000 0.715 52 K HN 0.371 nan 8.250 nan 0.000 0.439 53 L N 0.786 121.934 121.223 -0.124 0.000 2.017 53 L HA -0.159 4.183 4.340 0.002 0.000 0.208 53 L C 1.941 178.724 176.870 -0.145 0.000 1.073 53 L CA 2.009 56.785 54.840 -0.107 0.000 0.745 53 L CB -0.757 41.252 42.059 -0.085 0.000 0.894 53 L HN 0.148 nan 8.230 nan 0.000 0.432 54 T N -0.333 114.090 114.554 -0.217 0.000 2.708 54 T HA -0.215 4.136 4.350 0.002 0.000 0.266 54 T C 1.980 176.463 174.700 -0.363 0.000 1.037 54 T CA 1.770 63.705 62.100 -0.274 0.000 1.146 54 T CB -0.288 68.388 68.868 -0.319 0.000 0.865 54 T HN 0.387 nan 8.240 nan 0.000 0.435 55 R N 0.448 120.622 120.500 -0.543 0.000 2.075 55 R HA -0.093 4.248 4.340 0.002 0.000 0.232 55 R C 2.315 178.519 176.300 -0.161 0.000 1.126 55 R CA 1.711 57.521 56.100 -0.483 0.000 0.963 55 R CB -0.439 29.549 30.300 -0.520 0.000 0.858 55 R HN 0.284 nan 8.270 nan 0.000 0.435 56 T N 0.627 115.126 114.554 -0.091 0.000 2.770 56 T HA -0.002 4.350 4.350 0.002 0.000 0.263 56 T C 1.886 176.661 174.700 0.125 0.000 1.039 56 T CA 1.158 63.299 62.100 0.068 0.000 1.142 56 T CB -0.332 68.575 68.868 0.064 0.000 0.868 56 T HN 0.436 nan 8.240 nan 0.000 0.435 57 A N 1.389 124.222 122.820 0.022 0.000 1.892 57 A HA -0.082 4.239 4.320 0.002 0.000 0.218 57 A C 2.249 179.847 177.584 0.022 0.000 1.188 57 A CA 1.402 53.454 52.037 0.024 0.000 0.631 57 A CB -0.942 18.043 19.000 -0.025 0.000 0.822 57 A HN 0.357 nan 8.150 nan 0.000 0.447 58 L N -0.943 120.258 121.223 -0.036 0.000 2.017 58 L HA -0.117 4.225 4.340 0.002 0.000 0.208 58 L C 2.350 179.190 176.870 -0.050 0.000 1.073 58 L CA 1.958 56.765 54.840 -0.055 0.000 0.745 58 L CB -0.720 41.273 42.059 -0.110 0.000 0.894 58 L HN 0.444 nan 8.230 nan 0.000 0.432 59 L N -1.477 119.705 121.223 -0.068 0.000 2.043 59 L HA -0.258 4.084 4.340 0.002 0.000 0.212 59 L C 1.707 178.425 176.870 -0.252 0.000 1.075 59 L CA 1.951 56.683 54.840 -0.180 0.000 0.752 59 L CB -0.683 41.210 42.059 -0.277 0.000 0.891 59 L HN 0.336 nan 8.230 nan 0.000 0.432 60 Y N -0.695 119.590 120.300 -0.025 0.000 2.457 60 Y HA 0.266 4.817 4.550 0.002 0.000 0.263 60 Y C 1.427 177.316 175.900 -0.019 0.000 1.164 60 Y CA 0.006 58.094 58.100 -0.019 0.000 1.274 60 Y CB -0.420 38.027 38.460 -0.023 0.000 1.097 60 Y HN 0.217 nan 8.280 nan 0.000 0.523 61 S N -0.134 115.616 115.700 0.084 0.000 2.562 61 S HA -0.004 4.467 4.470 0.002 0.000 0.281 61 S C -0.165 174.456 174.600 0.035 0.000 1.333 61 S CA -0.951 57.279 58.200 0.049 0.000 1.052 61 S CB 0.964 64.174 63.200 0.016 0.000 0.884 61 S HN 0.228 nan 8.310 nan 0.000 0.506 62 D N 3.039 123.457 120.400 0.031 0.000 2.383 62 D HA 0.192 4.833 4.640 0.002 0.000 0.252 62 D C -1.123 175.185 176.300 0.014 0.000 1.166 62 D CA -2.055 51.958 54.000 0.022 0.000 0.879 62 D CB 1.247 42.057 40.800 0.018 0.000 1.164 62 D HN 0.294 nan 8.370 nan 0.000 0.462 63 P HA -0.135 nan 4.420 nan 0.000 0.219 63 P C 0.565 177.871 177.300 0.009 0.000 1.146 63 P CA 0.762 63.869 63.100 0.011 0.000 0.808 63 P CB 0.429 32.136 31.700 0.011 0.000 0.779 64 D N -0.449 119.956 120.400 0.009 0.000 2.218 64 D HA -0.071 4.571 4.640 0.002 0.000 0.204 64 D C 1.682 177.985 176.300 0.004 0.000 0.976 64 D CA 0.987 54.990 54.000 0.006 0.000 0.853 64 D CB -0.218 40.586 40.800 0.006 0.000 0.939 64 D HN 0.288 nan 8.370 nan 0.000 0.481 65 L N -0.524 120.702 121.223 0.004 0.000 2.858 65 L HA 0.282 4.623 4.340 0.002 0.000 0.251 65 L C 2.008 178.877 176.870 -0.001 0.000 1.149 65 L CA -0.199 54.641 54.840 0.001 0.000 0.955 65 L CB 0.415 42.475 42.059 0.002 0.000 1.289 65 L HN -0.145 nan 8.230 nan 0.000 0.542 66 R N 1.393 121.893 120.500 0.000 0.000 2.092 66 R HA -0.173 4.168 4.340 0.002 0.000 0.231 66 R C 2.722 179.017 176.300 -0.008 0.000 1.119 66 R CA 1.875 57.973 56.100 -0.003 0.000 0.970 66 R CB -0.001 30.300 30.300 0.001 0.000 0.864 66 R HN 0.330 nan 8.270 nan 0.000 0.440 67 R N 0.279 120.776 120.500 -0.005 0.000 2.096 67 R HA 0.030 4.371 4.340 0.002 0.000 0.235 67 R C 2.239 178.532 176.300 -0.012 0.000 1.127 67 R CA 1.571 57.666 56.100 -0.009 0.000 0.968 67 R CB -1.405 28.893 30.300 -0.004 0.000 0.861 67 R HN 0.499 nan 8.270 nan 0.000 0.440 68 A N 0.790 123.603 122.820 -0.010 0.000 1.930 68 A HA 0.065 4.387 4.320 0.002 0.000 0.217 68 A C 2.377 179.951 177.584 -0.017 0.000 1.175 68 A CA 1.520 53.550 52.037 -0.012 0.000 0.627 68 A CB -0.416 18.578 19.000 -0.009 0.000 0.815 68 A HN 0.565 nan 8.150 nan 0.000 0.443 69 L N -0.039 121.174 121.223 -0.017 0.000 2.012 69 L HA -0.156 4.185 4.340 0.002 0.000 0.210 69 L C 2.257 179.109 176.870 -0.030 0.000 1.073 69 L CA 1.897 56.723 54.840 -0.022 0.000 0.748 69 L CB -0.609 41.438 42.059 -0.020 0.000 0.891 69 L HN 0.398 nan 8.230 nan 0.000 0.431 70 L N -0.664 120.540 121.223 -0.031 0.000 2.046 70 L HA -0.246 4.095 4.340 0.002 0.000 0.208 70 L C 2.758 179.602 176.870 -0.042 0.000 1.077 70 L CA 1.901 56.716 54.840 -0.042 0.000 0.747 70 L CB -0.768 41.264 42.059 -0.045 0.000 0.896 70 L HN 0.540 nan 8.230 nan 0.000 0.432 71 Q N 0.062 119.842 119.800 -0.033 0.000 2.084 71 Q HA -0.278 4.063 4.340 0.002 0.000 0.202 71 Q C 1.929 177.913 176.000 -0.028 0.000 0.978 71 Q CA 1.994 57.780 55.803 -0.029 0.000 0.844 71 Q CB -0.165 28.560 28.738 -0.021 0.000 0.898 71 Q HN 0.426 nan 8.270 nan 0.000 0.426 72 D N 0.481 120.865 120.400 -0.026 0.000 2.104 72 D HA -0.174 4.467 4.640 0.002 0.000 0.194 72 D C 2.113 178.394 176.300 -0.032 0.000 0.994 72 D CA 1.272 55.256 54.000 -0.026 0.000 0.830 72 D CB -0.223 40.562 40.800 -0.025 0.000 0.959 72 D HN 0.384 nan 8.370 nan 0.000 0.452 73 L N 0.557 121.757 121.223 -0.038 0.000 2.013 73 L HA -0.183 4.158 4.340 0.002 0.000 0.212 73 L C 2.724 179.568 176.870 -0.044 0.000 1.073 73 L CA 1.612 56.425 54.840 -0.045 0.000 0.753 73 L CB -0.565 41.463 42.059 -0.052 0.000 0.890 73 L HN 0.160 nan 8.230 nan 0.000 0.432 74 E N 0.177 120.350 120.200 -0.044 0.000 2.017 74 E HA -0.235 4.117 4.350 0.002 0.000 0.193 74 E C 2.293 178.873 176.600 -0.033 0.000 0.997 74 E CA 1.819 58.194 56.400 -0.042 0.000 0.804 74 E CB 0.040 29.715 29.700 -0.042 0.000 0.757 74 E HN 0.531 nan 8.360 nan 0.000 0.448 75 S N 0.555 116.239 115.700 -0.027 0.000 2.355 75 S HA -0.102 4.369 4.470 0.002 0.000 0.222 75 S C 1.670 176.257 174.600 -0.022 0.000 1.031 75 S CA 1.231 59.418 58.200 -0.021 0.000 0.993 75 S CB -0.317 62.872 63.200 -0.018 0.000 0.859 75 S HN 0.240 nan 8.310 nan 0.000 0.453 76 N N 1.085 119.771 118.700 -0.025 0.000 2.395 76 N HA 0.117 4.858 4.740 0.002 0.000 0.175 76 N C 1.150 176.644 175.510 -0.027 0.000 1.029 76 N CA 0.856 53.892 53.050 -0.024 0.000 0.897 76 N CB -0.075 38.398 38.487 -0.024 0.000 0.991 76 N HN 0.471 nan 8.380 nan 0.000 0.441 77 E N -0.677 119.504 120.200 -0.032 0.000 2.514 77 E HA 0.207 4.559 4.350 0.002 0.000 0.215 77 E C 0.770 177.347 176.600 -0.039 0.000 0.946 77 E CA 0.129 56.508 56.400 -0.036 0.000 1.038 77 E CB 0.432 30.107 29.700 -0.042 0.000 1.069 77 E HN 0.257 nan 8.360 nan 0.000 0.503 78 G N 1.509 110.285 108.800 -0.039 0.000 2.160 78 G HA2 -0.263 3.698 3.960 0.002 0.000 0.251 78 G HA3 -0.263 3.698 3.960 0.002 0.000 0.251 78 G C 0.223 175.086 174.900 -0.061 0.000 1.008 78 G CA 0.517 45.591 45.100 -0.044 0.000 0.724 78 G HN 0.149 nan 8.290 nan 0.000 0.514 79 V N 0.566 120.443 119.914 -0.062 0.000 2.394 79 V HA 0.627 4.748 4.120 0.002 0.000 0.282 79 V C 0.684 176.733 176.094 -0.075 0.000 1.031 79 V CA -0.508 61.749 62.300 -0.071 0.000 0.881 79 V CB 1.366 33.153 31.823 -0.060 0.000 0.982 79 V HN 0.423 nan 8.190 nan 0.000 0.451 80 R N 3.247 123.692 120.500 -0.092 0.000 2.589 80 R HA 0.795 5.137 4.340 0.002 0.000 0.293 80 R C -1.306 174.948 176.300 -0.077 0.000 0.963 80 R CA -0.644 55.386 56.100 -0.117 0.000 0.905 80 R CB 2.311 32.554 30.300 -0.095 0.000 1.144 80 R HN 0.503 nan 8.270 nan 0.000 0.459 81 V N 3.025 122.848 119.914 -0.151 0.000 2.628 81 V HA 0.518 4.639 4.120 0.002 0.000 0.306 81 V C -1.058 174.973 176.094 -0.106 0.000 1.045 81 V CA -0.773 61.553 62.300 0.042 0.000 0.905 81 V CB 1.353 33.221 31.823 0.075 0.000 0.997 81 V HN 0.621 nan 8.190 nan 0.000 0.436 82 Y N 3.403 123.915 120.300 0.352 0.000 2.553 82 Y HA 0.529 5.080 4.550 0.002 0.000 0.347 82 Y C -2.383 173.739 175.900 0.371 0.000 1.019 82 Y CA -2.474 55.844 58.100 0.363 0.000 1.032 82 Y CB 2.588 41.323 38.460 0.459 0.000 1.284 82 Y HN 0.415 nan 8.280 nan 0.000 0.466 83 P HA 0.049 nan 4.420 nan 0.000 0.268 83 P C -0.877 176.523 177.300 0.167 0.000 1.205 83 P CA -0.131 63.046 63.100 0.129 0.000 0.771 83 P CB 0.990 32.737 31.700 0.079 0.000 0.858 84 R N 2.752 123.164 120.500 -0.148 0.000 2.229 84 R HA 0.249 4.590 4.340 0.002 0.000 0.328 84 R C -0.282 175.936 176.300 -0.136 0.000 1.009 84 R CA -0.380 55.590 56.100 -0.217 0.000 0.864 84 R CB 0.637 30.410 30.300 -0.878 0.000 1.085 84 R HN 0.423 nan 8.270 nan 0.000 0.453 85 E N 3.361 123.578 120.200 0.029 0.000 2.277 85 E HA 0.162 4.513 4.350 0.002 0.000 0.266 85 E C -0.064 176.563 176.600 0.045 0.000 0.901 85 E CA -0.775 55.633 56.400 0.012 0.000 0.782 85 E CB 1.923 31.647 29.700 0.041 0.000 1.228 85 E HN 0.524 nan 8.360 nan 0.000 0.424 86 K N 0.068 120.477 120.400 0.015 0.000 2.152 86 K HA -0.124 4.198 4.320 0.002 0.000 0.206 86 K C 1.626 178.256 176.600 0.050 0.000 1.048 86 K CA 1.932 58.239 56.287 0.033 0.000 0.933 86 K CB -0.130 32.374 32.500 0.007 0.000 0.721 86 K HN 0.574 nan 8.250 nan 0.000 0.447 87 T N -0.523 114.055 114.554 0.039 0.000 3.163 87 T HA -0.039 4.312 4.350 0.002 0.000 0.260 87 T C 0.313 175.040 174.700 0.044 0.000 1.156 87 T CA 0.086 62.205 62.100 0.031 0.000 1.072 87 T CB -0.220 68.659 68.868 0.018 0.000 0.937 87 T HN -0.048 nan 8.240 nan 0.000 0.528 88 D N 2.680 123.140 120.400 0.100 0.000 2.414 88 D HA 0.464 5.105 4.640 0.002 0.000 0.242 88 D C 0.318 176.683 176.300 0.108 0.000 1.129 88 D CA 0.257 54.328 54.000 0.118 0.000 0.885 88 D CB 0.802 41.770 40.800 0.280 0.000 1.198 88 D HN 0.573 nan 8.370 nan 0.000 0.437 89 K N 1.232 121.630 120.400 -0.004 0.000 2.118 89 K HA 0.740 5.061 4.320 0.002 0.000 0.254 89 K C -0.406 176.159 176.600 -0.059 0.000 0.961 89 K CA -0.735 55.496 56.287 -0.093 0.000 0.876 89 K CB 0.977 33.391 32.500 -0.143 0.000 1.077 89 K HN 0.554 nan 8.250 nan 0.000 0.440 90 F N -2.721 117.128 119.950 -0.168 0.000 2.665 90 F HA 0.742 5.270 4.527 0.002 0.000 0.308 90 F C -0.317 175.396 175.800 -0.144 0.000 1.112 90 F CA -1.177 56.676 58.000 -0.245 0.000 0.972 90 F CB 0.917 39.771 39.000 -0.244 0.000 1.295 90 F HN 0.675 nan 8.300 nan 0.000 0.440 91 K N 3.169 123.583 120.400 0.023 0.000 2.244 91 K HA 0.786 5.107 4.320 0.002 0.000 0.260 91 K C -0.872 175.811 176.600 0.139 0.000 0.951 91 K CA -0.824 55.473 56.287 0.017 0.000 0.826 91 K CB 1.318 33.798 32.500 -0.033 0.000 1.108 91 K HN 0.863 nan 8.250 nan 0.000 0.433 92 L N 2.388 123.704 121.223 0.155 0.000 2.467 92 L HA 0.123 4.464 4.340 0.002 0.000 0.270 92 L C 1.015 177.945 176.870 0.100 0.000 1.205 92 L CA -0.970 53.966 54.840 0.159 0.000 0.828 92 L CB 0.585 42.733 42.059 0.149 0.000 1.101 92 L HN 0.701 nan 8.230 nan 0.000 0.479 93 Q N 2.140 122.000 119.800 0.102 0.000 2.414 93 Q HA 0.096 4.437 4.340 0.002 0.000 0.288 93 Q C -2.018 174.019 176.000 0.062 0.000 1.086 93 Q CA -1.118 54.732 55.803 0.079 0.000 0.943 93 Q CB -0.202 28.587 28.738 0.084 0.000 1.282 93 Q HN 0.351 nan 8.270 nan 0.000 0.438 94 P HA -0.052 nan 4.420 nan 0.000 0.269 94 P C -0.380 176.944 177.300 0.040 0.000 1.209 94 P CA -0.027 63.095 63.100 0.038 0.000 0.776 94 P CB 0.415 32.134 31.700 0.031 0.000 0.876 95 D N 0.860 121.281 120.400 0.034 0.000 2.801 95 D HA 0.231 4.872 4.640 0.002 0.000 0.232 95 D C 0.534 176.851 176.300 0.028 0.000 1.128 95 D CA 0.102 54.123 54.000 0.034 0.000 1.003 95 D CB -0.598 40.219 40.800 0.030 0.000 1.110 95 D HN 0.446 nan 8.370 nan 0.000 0.477 96 E N -0.536 119.682 120.200 0.030 0.000 2.330 96 E HA 0.403 4.755 4.350 0.002 0.000 0.256 96 E C 1.328 177.943 176.600 0.025 0.000 1.146 96 E CA -0.021 56.394 56.400 0.025 0.000 0.945 96 E CB 0.126 29.841 29.700 0.025 0.000 1.182 96 E HN 0.295 nan 8.360 nan 0.000 0.480 97 S N -0.851 114.861 115.700 0.020 0.000 2.377 97 S HA -0.103 4.368 4.470 0.002 0.000 0.223 97 S C 2.272 176.884 174.600 0.020 0.000 1.030 97 S CA 1.290 59.500 58.200 0.017 0.000 0.970 97 S CB -0.867 62.340 63.200 0.011 0.000 0.830 97 S HN 1.026 nan 8.310 nan 0.000 0.473 98 V N 1.890 121.817 119.914 0.022 0.000 2.295 98 V HA -0.187 3.934 4.120 0.002 0.000 0.246 98 V C 2.125 178.241 176.094 0.036 0.000 1.049 98 V CA 1.966 64.281 62.300 0.026 0.000 1.024 98 V CB -1.422 30.416 31.823 0.025 0.000 0.648 98 V HN 0.226 nan 8.190 nan 0.000 0.447 99 N N 1.521 120.245 118.700 0.039 0.000 2.036 99 N HA -0.206 4.535 4.740 0.002 0.000 0.195 99 N C 2.172 177.719 175.510 0.061 0.000 1.037 99 N CA 3.027 56.107 53.050 0.050 0.000 0.855 99 N CB -0.794 37.723 38.487 0.050 0.000 1.033 99 N HN 0.672 nan 8.380 nan 0.000 0.423 100 R N 0.754 121.288 120.500 0.056 0.000 2.152 100 R HA -0.005 4.336 4.340 0.002 0.000 0.232 100 R C 2.076 178.426 176.300 0.084 0.000 1.117 100 R CA 1.694 57.834 56.100 0.066 0.000 0.981 100 R CB -1.358 28.971 30.300 0.047 0.000 0.870 100 R HN 0.448 nan 8.270 nan 0.000 0.451 101 L N -2.739 118.524 121.223 0.066 0.000 2.515 101 L HA 0.389 4.730 4.340 0.002 0.000 0.223 101 L C 2.194 179.129 176.870 0.108 0.000 1.079 101 L CA 0.213 55.103 54.840 0.083 0.000 0.857 101 L CB -0.343 41.726 42.059 0.017 0.000 1.050 101 L HN 0.124 nan 8.230 nan 0.000 0.476 102 I N 0.784 121.402 120.570 0.079 0.000 2.163 102 I HA -0.249 3.922 4.170 0.002 0.000 0.243 102 I C 2.474 178.643 176.117 0.087 0.000 1.085 102 I CA 1.621 62.965 61.300 0.073 0.000 1.347 102 I CB -0.184 37.850 38.000 0.057 0.000 1.044 102 I HN 0.408 nan 8.210 nan 0.000 0.408 103 E N -0.433 119.824 120.200 0.096 0.000 2.118 103 E HA -0.277 4.074 4.350 0.002 0.000 0.195 103 E C 2.118 178.777 176.600 0.097 0.000 0.992 103 E CA 1.022 57.478 56.400 0.094 0.000 0.804 103 E CB -0.225 29.535 29.700 0.099 0.000 0.741 103 E HN 0.539 nan 8.360 nan 0.000 0.458 104 H N 0.933 120.025 119.070 0.037 0.000 2.395 104 H HA -0.097 4.461 4.556 0.002 0.000 0.299 104 H C 1.309 176.654 175.328 0.028 0.000 1.070 104 H CA 1.364 57.431 56.048 0.032 0.000 1.356 104 H CB 0.332 30.111 29.762 0.028 0.000 1.401 104 H HN 0.088 nan 8.280 nan 0.000 0.524 105 D N 0.554 121.040 120.400 0.143 0.000 2.116 105 D HA -0.141 4.500 4.640 0.002 0.000 0.193 105 D C 2.454 178.763 176.300 0.015 0.000 0.998 105 D CA 1.148 55.194 54.000 0.077 0.000 0.836 105 D CB -0.296 40.547 40.800 0.071 0.000 0.951 105 D HN 0.429 nan 8.370 nan 0.000 0.449 106 I N 0.359 120.941 120.570 0.020 0.000 2.202 106 I HA -0.214 3.957 4.170 0.002 0.000 0.242 106 I C 2.504 178.612 176.117 -0.015 0.000 1.091 106 I CA 1.023 62.331 61.300 0.013 0.000 1.368 106 I CB -0.112 37.911 38.000 0.037 0.000 1.058 106 I HN -0.085 nan 8.210 nan 0.000 0.410 107 R N 0.039 120.510 120.500 -0.047 0.000 2.092 107 R HA -0.147 4.195 4.340 0.002 0.000 0.231 107 R C 2.527 178.757 176.300 -0.117 0.000 1.119 107 R CA 1.572 57.624 56.100 -0.079 0.000 0.970 107 R CB -0.522 29.716 30.300 -0.102 0.000 0.864 107 R HN 0.316 nan 8.270 nan 0.000 0.440 108 S N 0.620 116.212 115.700 -0.180 0.000 2.400 108 S HA -0.147 4.324 4.470 0.002 0.000 0.232 108 S C 1.865 176.427 174.600 -0.062 0.000 1.025 108 S CA 1.266 59.377 58.200 -0.149 0.000 0.993 108 S CB 0.054 63.174 63.200 -0.133 0.000 0.808 108 S HN 0.295 nan 8.310 nan 0.000 0.478 109 R N -0.560 119.916 120.500 -0.040 0.000 2.206 109 R HA 0.355 4.696 4.340 0.002 0.000 0.198 109 R C 1.962 178.255 176.300 -0.011 0.000 0.986 109 R CA 0.560 56.649 56.100 -0.017 0.000 1.029 109 R CB -0.018 30.278 30.300 -0.007 0.000 0.966 109 R HN 0.380 nan 8.270 nan 0.000 0.487 110 L N -0.979 120.239 121.223 -0.009 0.000 2.470 110 L HA 0.315 4.656 4.340 0.002 0.000 0.219 110 L C 0.504 177.378 176.870 0.007 0.000 1.071 110 L CA 0.101 54.945 54.840 0.007 0.000 0.850 110 L CB 0.732 42.806 42.059 0.023 0.000 1.040 110 L HN 0.272 nan 8.230 nan 0.000 0.475 111 G N -0.223 108.570 108.800 -0.011 0.000 2.521 111 G HA2 -0.115 3.846 3.960 0.002 0.000 0.589 111 G HA3 -0.115 3.846 3.960 0.002 0.000 0.589 111 G C -0.858 174.027 174.900 -0.025 0.000 1.501 111 G CA -0.692 44.400 45.100 -0.014 0.000 0.887 111 G HN -0.031 nan 8.290 nan 0.000 0.654 112 D N 0.360 120.742 120.400 -0.031 0.000 2.309 112 D HA 0.004 4.645 4.640 0.002 0.000 0.212 112 D C 1.990 178.279 176.300 -0.018 0.000 0.968 112 D CA 1.664 55.644 54.000 -0.034 0.000 0.882 112 D CB 0.202 40.986 40.800 -0.027 0.000 0.918 112 D HN 0.587 nan 8.370 nan 0.000 0.503 113 D N -0.533 119.856 120.400 -0.018 0.000 2.323 113 D HA -0.058 4.584 4.640 0.002 0.000 0.209 113 D C 0.291 176.569 176.300 -0.036 0.000 0.973 113 D CA 0.166 54.151 54.000 -0.024 0.000 0.874 113 D CB -1.115 39.664 40.800 -0.034 0.000 0.930 113 D HN -0.104 nan 8.370 nan 0.000 0.521 114 T N 1.205 115.744 114.554 -0.024 0.000 2.819 114 T HA 0.112 4.463 4.350 0.002 0.000 0.282 114 T C 0.266 174.961 174.700 -0.008 0.000 1.013 114 T CA -0.032 62.060 62.100 -0.015 0.000 1.159 114 T CB 0.879 69.758 68.868 0.019 0.000 1.007 114 T HN -0.095 nan 8.240 nan 0.000 0.514 115 V N 5.839 125.731 119.914 -0.037 0.000 2.407 115 V HA 0.341 4.462 4.120 0.002 0.000 0.278 115 V C 0.322 176.501 176.094 0.142 0.000 1.037 115 V CA -0.768 61.528 62.300 -0.007 0.000 0.900 115 V CB 1.107 32.812 31.823 -0.196 0.000 0.983 115 V HN 0.684 nan 8.190 nan 0.000 0.459 116 I N 4.481 125.135 120.570 0.140 0.000 2.339 116 I HA 0.763 4.934 4.170 0.002 0.000 0.290 116 I C 0.257 176.479 176.117 0.175 0.000 0.994 116 I CA -0.197 61.211 61.300 0.181 0.000 1.191 116 I CB 1.271 39.353 38.000 0.138 0.000 1.343 116 I HN 0.691 nan 8.210 nan 0.000 0.458 117 A N 5.536 128.472 122.820 0.194 0.000 2.469 117 A HA 0.576 4.897 4.320 0.002 0.000 0.299 117 A C 0.306 177.990 177.584 0.168 0.000 1.098 117 A CA -0.560 51.562 52.037 0.141 0.000 0.737 117 A CB 1.754 20.758 19.000 0.006 0.000 1.312 117 A HN 0.746 nan 8.150 nan 0.000 0.414 118 Q N -0.057 119.814 119.800 0.118 0.000 2.360 118 Q HA 0.408 4.749 4.340 0.002 0.000 0.202 118 Q C -0.044 176.025 176.000 0.114 0.000 0.915 118 Q CA 0.739 56.625 55.803 0.139 0.000 0.943 118 Q CB 0.451 29.241 28.738 0.087 0.000 1.064 118 Q HN 0.409 nan 8.270 nan 0.000 0.511 119 S N -0.126 115.519 115.700 -0.092 0.000 2.563 119 S HA 0.497 4.968 4.470 0.002 0.000 0.279 119 S C -1.699 172.426 174.600 -0.792 0.000 1.155 119 S CA -0.617 57.390 58.200 -0.321 0.000 0.928 119 S CB 2.078 65.183 63.200 -0.157 0.000 1.107 119 S HN 0.129 nan 8.310 nan 0.000 0.462 120 V N 5.197 124.265 119.914 -1.410 0.000 2.577 120 V HA 0.521 4.642 4.120 0.002 0.000 0.303 120 V C -0.376 175.173 176.094 -0.909 0.000 1.042 120 V CA -0.894 60.555 62.300 -1.418 0.000 0.872 120 V CB 1.732 32.028 31.823 -2.545 0.000 0.998 120 V HN 1.005 nan 8.190 nan 0.000 0.423 121 N N 3.472 121.867 118.700 -0.509 0.000 2.727 121 N HA -0.209 4.532 4.740 0.002 0.000 0.249 121 N C 0.502 175.868 175.510 -0.240 0.000 1.048 121 N CA 1.383 54.248 53.050 -0.308 0.000 0.714 121 N CB -0.877 37.443 38.487 -0.278 0.000 0.959 121 N HN 1.096 nan 8.380 nan 0.000 0.544 122 D N -1.568 118.695 120.400 -0.229 0.000 3.059 122 D HA -0.213 4.428 4.640 0.002 0.000 0.220 122 D C -0.576 175.662 176.300 -0.103 0.000 1.169 122 D CA 1.069 54.983 54.000 -0.144 0.000 0.902 122 D CB -1.105 39.638 40.800 -0.094 0.000 1.116 122 D HN 0.699 nan 8.370 nan 0.000 0.417 123 I N 0.658 121.146 120.570 -0.137 0.000 2.312 123 I HA 0.362 4.533 4.170 0.002 0.000 0.290 123 I C -1.972 174.249 176.117 0.173 0.000 1.008 123 I CA -2.007 59.317 61.300 0.040 0.000 1.226 123 I CB 1.444 39.546 38.000 0.171 0.000 1.371 123 I HN -0.156 nan 8.210 nan 0.000 0.468 124 P HA 0.415 nan 4.420 nan 0.000 0.272 124 P C 0.011 177.490 177.300 0.299 0.000 1.223 124 P CA -0.050 63.167 63.100 0.195 0.000 0.784 124 P CB 1.031 32.790 31.700 0.099 0.000 0.923 125 G N -0.523 108.447 108.800 0.283 0.000 2.337 125 G HA2 0.242 4.204 3.960 0.002 0.000 0.298 125 G HA3 0.242 4.204 3.960 0.002 0.000 0.298 125 G C -1.761 173.228 174.900 0.148 0.000 1.335 125 G CA -0.711 44.450 45.100 0.103 0.000 0.875 125 G HN 0.320 nan 8.290 nan 0.000 0.579 126 V N 0.593 120.502 119.914 -0.008 0.000 2.353 126 V HA 0.468 4.589 4.120 0.002 0.000 0.264 126 V C -0.708 175.384 176.094 -0.002 0.000 1.049 126 V CA -0.063 62.272 62.300 0.058 0.000 0.896 126 V CB 0.196 32.036 31.823 0.029 0.000 1.025 126 V HN 0.508 nan 8.190 nan 0.000 0.475 127 W N 5.502 126.809 121.300 0.011 0.000 2.478 127 W HA 0.760 5.421 4.660 0.002 0.000 0.318 127 W C -0.242 176.396 176.519 0.197 0.000 1.062 127 W CA -0.516 56.846 57.345 0.027 0.000 1.210 127 W CB 1.245 30.539 29.460 -0.277 0.000 1.325 127 W HN 0.328 nan 8.180 nan 0.000 0.496 128 I N 3.574 124.483 120.570 0.566 0.000 2.512 128 I HA 0.206 4.377 4.170 0.002 0.000 0.287 128 I C 0.220 176.680 176.117 0.572 0.000 1.069 128 I CA -0.978 60.610 61.300 0.481 0.000 1.056 128 I CB 1.795 39.959 38.000 0.273 0.000 1.229 128 I HN 0.388 nan 8.210 nan 0.000 0.429 129 S N 6.094 121.976 115.700 0.304 0.000 2.617 129 S HA 0.772 5.243 4.470 0.002 0.000 0.269 129 S C -0.580 174.105 174.600 0.141 0.000 1.292 129 S CA -0.255 57.889 58.200 -0.092 0.000 1.010 129 S CB 1.245 64.027 63.200 -0.698 0.000 0.944 129 S HN 0.544 nan 8.310 nan 0.000 0.536 130 F N -1.835 118.078 119.950 -0.062 0.000 2.741 130 F HA 0.810 5.338 4.527 0.002 0.000 0.313 130 F C -1.309 174.510 175.800 0.032 0.000 1.153 130 F CA -1.333 56.662 58.000 -0.007 0.000 0.931 130 F CB 1.171 40.190 39.000 0.031 0.000 1.335 130 F HN 0.575 nan 8.300 nan 0.000 0.460 131 K N 1.426 121.936 120.400 0.183 0.000 2.375 131 K HA 0.755 5.076 4.320 0.002 0.000 0.249 131 K C -1.683 175.072 176.600 0.259 0.000 0.942 131 K CA -0.764 55.577 56.287 0.090 0.000 0.806 131 K CB 3.026 35.534 32.500 0.012 0.000 1.227 131 K HN 0.640 nan 8.250 nan 0.000 0.430 132 I N 2.922 123.645 120.570 0.254 0.000 2.439 132 I HA 0.150 4.321 4.170 0.002 0.000 0.283 132 I C -0.242 175.938 176.117 0.105 0.000 1.023 132 I CA -0.359 61.053 61.300 0.188 0.000 1.100 132 I CB 1.304 39.425 38.000 0.200 0.000 1.238 132 I HN 0.692 nan 8.210 nan 0.000 0.445 133 D N 3.592 124.020 120.400 0.047 0.000 3.845 133 D HA -0.265 4.376 4.640 0.002 0.000 0.144 133 D C 0.287 176.583 176.300 -0.006 0.000 0.889 133 D CA 1.457 55.465 54.000 0.013 0.000 1.096 133 D CB -0.310 40.494 40.800 0.007 0.000 0.515 133 D HN 0.569 nan 8.370 nan 0.000 0.525 134 D N 1.773 122.160 120.400 -0.022 0.000 2.336 134 D HA 0.165 4.807 4.640 0.002 0.000 0.228 134 D C -0.440 175.803 176.300 -0.095 0.000 1.120 134 D CA 0.350 54.320 54.000 -0.051 0.000 0.839 134 D CB -0.042 40.732 40.800 -0.044 0.000 0.932 134 D HN 0.153 nan 8.370 nan 0.000 0.509 135 D N 0.770 121.109 120.400 -0.102 0.000 2.256 135 D HA 0.220 4.861 4.640 0.002 0.000 0.246 135 D C -0.163 175.898 176.300 -0.397 0.000 1.042 135 D CA -0.335 53.509 54.000 -0.260 0.000 0.841 135 D CB 1.905 42.557 40.800 -0.246 0.000 1.223 135 D HN -0.102 nan 8.370 nan 0.000 0.470 136 D N 1.182 121.234 120.400 -0.579 0.000 2.181 136 D HA 0.407 5.048 4.640 0.002 0.000 0.248 136 D C -0.438 175.304 176.300 -0.931 0.000 1.020 136 D CA -0.106 53.533 54.000 -0.602 0.000 0.891 136 D CB 1.471 41.987 40.800 -0.473 0.000 1.187 136 D HN 0.293 nan 8.370 nan 0.000 0.443 137 Y N -0.615 119.240 120.300 -0.743 0.000 2.644 137 Y HA 0.439 4.991 4.550 0.002 0.000 0.338 137 Y C -0.753 174.748 175.900 -0.666 0.000 1.119 137 Y CA -0.997 56.659 58.100 -0.739 0.000 1.060 137 Y CB 1.677 39.393 38.460 -1.240 0.000 1.294 137 Y HN 0.323 nan 8.280 nan 0.000 0.472 138 W N 0.568 121.947 121.300 0.131 0.000 2.666 138 W HA 0.732 5.393 4.660 0.002 0.000 0.334 138 W C -1.271 175.510 176.519 0.437 0.000 1.051 138 W CA -0.932 56.607 57.345 0.323 0.000 1.224 138 W CB 1.707 31.494 29.460 0.545 0.000 1.405 138 W HN 0.067 nan 8.180 nan 0.000 0.513 139 V N 3.272 123.615 119.914 0.716 0.000 2.427 139 V HA 0.701 4.822 4.120 0.002 0.000 0.286 139 V C 0.016 176.165 176.094 0.092 0.000 1.034 139 V CA -0.772 61.754 62.300 0.376 0.000 0.893 139 V CB 1.024 32.994 31.823 0.244 0.000 0.982 139 V HN 0.596 nan 8.190 nan 0.000 0.452 140 A N 5.828 128.489 122.820 -0.264 0.000 2.318 140 A HA 0.847 5.168 4.320 0.002 0.000 0.317 140 A C -1.114 176.210 177.584 -0.435 0.000 1.159 140 A CA -0.459 51.056 52.037 -0.870 0.000 0.799 140 A CB 1.059 19.081 19.000 -1.629 0.000 1.194 140 A HN 0.798 nan 8.150 nan 0.000 0.479 141 L N 2.010 123.023 121.223 -0.350 0.000 2.362 141 L HA 0.577 4.918 4.340 0.002 0.000 0.275 141 L C -0.827 175.951 176.870 -0.153 0.000 0.998 141 L CA -0.311 54.421 54.840 -0.180 0.000 0.820 141 L CB 1.820 43.820 42.059 -0.099 0.000 1.270 141 L HN 0.665 nan 8.230 nan 0.000 0.415 142 D N 1.879 122.218 120.400 -0.101 0.000 2.424 142 D HA 0.100 4.742 4.640 0.002 0.000 0.244 142 D C 0.993 177.273 176.300 -0.033 0.000 1.134 142 D CA 0.189 54.155 54.000 -0.057 0.000 0.881 142 D CB 1.325 42.105 40.800 -0.034 0.000 1.191 142 D HN 0.479 nan 8.370 nan 0.000 0.445 143 R N 2.654 123.147 120.500 -0.011 0.000 2.091 143 R HA -0.178 4.163 4.340 0.002 0.000 0.238 143 R C 1.728 178.029 176.300 0.002 0.000 1.136 143 R CA 2.617 58.719 56.100 0.003 0.000 0.959 143 R CB -0.911 29.401 30.300 0.020 0.000 0.856 143 R HN 0.597 nan 8.270 nan 0.000 0.437 144 D N -0.441 119.959 120.400 0.001 0.000 2.265 144 D HA -0.196 4.445 4.640 0.002 0.000 0.208 144 D C 1.744 178.041 176.300 -0.005 0.000 0.977 144 D CA 1.264 55.264 54.000 -0.000 0.000 0.871 144 D CB -0.492 40.308 40.800 0.001 0.000 0.925 144 D HN 0.429 nan 8.370 nan 0.000 0.485 145 Q N -0.494 119.300 119.800 -0.011 0.000 2.226 145 Q HA -0.001 4.340 4.340 0.002 0.000 0.204 145 Q C 1.997 177.990 176.000 -0.011 0.000 0.975 145 Q CA 0.854 56.648 55.803 -0.015 0.000 0.866 145 Q CB -0.348 28.375 28.738 -0.025 0.000 0.915 145 Q HN 0.688 nan 8.270 nan 0.000 0.440 146 L N -0.067 121.152 121.223 -0.007 0.000 2.109 146 L HA -0.051 4.290 4.340 0.002 0.000 0.207 146 L C 0.705 177.574 176.870 -0.001 0.000 1.086 146 L CA 0.306 55.145 54.840 -0.002 0.000 0.760 146 L CB -0.402 41.658 42.059 0.003 0.000 0.910 146 L HN 0.168 nan 8.230 nan 0.000 0.437 147 D N 0.000 120.400 120.400 0.001 0.000 6.856 147 D HA 0.000 4.641 4.640 0.002 0.000 0.175 147 D CA 0.000 54.001 54.000 0.002 0.000 0.868 147 D CB 0.000 40.802 40.800 0.003 0.000 0.688 147 D HN 0.000 nan 8.370 nan 0.000 0.683