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 2avw_1_C DATA FIRST_RESID 48 DATA SEQUENCE VTSVWTKGVT PPANFTQGED VFHAPYVANQ GWYDITKTFN GKDDLLAGAA DATA SEQUENCE TAGNMLHWWF DQNKDQIKRY LEEHPEKQKI NFNGEQMFDV KEAIDTKNHQ DATA SEQUENCE LDSKLFEYFK EKAFPYLSTK HLGVFPDHVI DMFINGYRLS LTNHGPTPVK DATA SEQUENCE EGSKDPRGGI FDAVFTRGDQ SKLLTSRHDF KEKNLKEISD LIKKELTEGK DATA SEQUENCE ALGLSHTYAN VRINHVINLW GADFDSNGNL KAIYVTDSDS NASIGMKKYF DATA SEQUENCE VGVNSAGKVA ISAKEIKEDN IGAQVLGLFT LSTGQDSWN 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 48 V HA 0.000 nan 4.120 nan 0.000 0.244 48 V C 0.000 176.150 176.094 0.093 0.000 1.182 48 V CA 0.000 62.341 62.300 0.069 0.000 1.235 48 V CB 0.000 31.858 31.823 0.058 0.000 1.184 49 T N 1.043 115.671 114.554 0.124 0.000 2.837 49 T HA 0.853 5.202 4.350 -0.000 0.000 0.285 49 T C 0.143 174.976 174.700 0.222 0.000 0.984 49 T CA 0.164 62.342 62.100 0.130 0.000 1.049 49 T CB 1.327 70.240 68.868 0.075 0.000 0.947 49 T HN 2.047 nan 8.240 nan 0.000 0.472 50 S N 1.750 117.575 115.700 0.208 0.000 2.568 50 S HA 0.793 5.262 4.470 -0.000 0.000 0.302 50 S C -0.690 174.049 174.600 0.231 0.000 1.082 50 S CA -0.875 57.479 58.200 0.256 0.000 1.009 50 S CB 1.588 64.926 63.200 0.230 0.000 1.069 50 S HN 0.769 nan 8.310 nan 0.000 0.500 51 V N 1.440 121.471 119.914 0.195 0.000 2.588 51 V HA 0.537 4.656 4.120 -0.000 0.000 0.304 51 V C -1.363 174.728 176.094 -0.005 0.000 1.042 51 V CA -0.561 61.829 62.300 0.150 0.000 0.877 51 V CB 1.257 33.150 31.823 0.117 0.000 0.996 51 V HN 0.993 nan 8.190 nan 0.000 0.425 52 W N 1.196 122.568 121.300 0.120 0.000 2.706 52 W HA 0.590 5.249 4.660 -0.000 0.000 0.346 52 W C 0.514 177.121 176.519 0.147 0.000 1.071 52 W CA -0.481 56.938 57.345 0.124 0.000 1.206 52 W CB 1.633 31.144 29.460 0.085 0.000 1.413 52 W HN 0.431 nan 8.180 nan 0.000 0.542 53 T N 2.608 117.416 114.554 0.424 0.000 2.934 53 T HA -0.037 4.312 4.350 -0.000 0.000 0.306 53 T C 0.260 175.213 174.700 0.422 0.000 1.042 53 T CA -0.137 62.158 62.100 0.324 0.000 1.145 53 T CB 0.236 69.282 68.868 0.297 0.000 0.982 53 T HN 0.253 nan 8.240 nan 0.000 0.544 54 K N 1.726 122.378 120.400 0.420 0.000 2.511 54 K HA 0.141 4.460 4.320 -0.000 0.000 0.280 54 K C 1.357 178.314 176.600 0.594 0.000 1.008 54 K CA 0.963 57.528 56.287 0.465 0.000 1.050 54 K CB -0.402 32.384 32.500 0.476 0.000 0.889 54 K HN 0.894 nan 8.250 nan 0.000 0.484 55 G N 2.108 111.138 108.800 0.385 0.000 2.179 55 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 55 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 55 G C -0.140 174.955 174.900 0.324 0.000 0.977 55 G CA 0.171 45.464 45.100 0.322 0.000 0.641 55 G HN 0.528 nan 8.290 nan 0.000 0.533 56 V N 1.560 121.695 119.914 0.368 0.000 2.439 56 V HA 0.598 4.718 4.120 -0.000 0.000 0.282 56 V C 0.592 176.736 176.094 0.085 0.000 1.039 56 V CA -0.001 62.478 62.300 0.298 0.000 0.913 56 V CB 1.680 33.768 31.823 0.442 0.000 0.983 56 V HN 0.248 nan 8.190 nan 0.000 0.460 57 T N 7.338 121.887 114.554 -0.008 0.000 2.733 57 T HA 0.330 4.680 4.350 -0.000 0.000 0.294 57 T C -2.490 171.940 174.700 -0.450 0.000 0.956 57 T CA -1.072 60.918 62.100 -0.183 0.000 0.987 57 T CB 1.210 70.020 68.868 -0.097 0.000 0.920 57 T HN 0.445 nan 8.240 nan 0.000 0.470 58 P HA 0.144 nan 4.420 nan 0.000 0.261 58 P C -2.320 174.652 177.300 -0.547 0.000 1.183 58 P CA -0.872 61.476 63.100 -1.254 0.000 0.761 58 P CB -0.297 30.684 31.700 -1.199 0.000 0.785 59 P HA 0.071 nan 4.420 nan 0.000 0.268 59 P C 0.004 177.241 177.300 -0.104 0.000 1.208 59 P CA 0.240 63.187 63.100 -0.256 0.000 0.777 59 P CB 0.546 31.909 31.700 -0.562 0.000 0.875 60 A N 1.912 124.668 122.820 -0.108 0.000 2.603 60 A HA 0.087 4.407 4.320 -0.000 0.000 0.277 60 A C 0.659 178.220 177.584 -0.039 0.000 1.158 60 A CA -0.189 51.836 52.037 -0.020 0.000 0.962 60 A CB -0.481 18.493 19.000 -0.043 0.000 1.189 60 A HN 0.622 nan 8.150 nan 0.000 0.552 61 N N -0.268 118.340 118.700 -0.154 0.000 2.389 61 N HA 0.173 4.913 4.740 -0.000 0.000 0.260 61 N C -0.844 174.503 175.510 -0.272 0.000 1.191 61 N CA -0.362 52.587 53.050 -0.169 0.000 0.885 61 N CB -0.242 38.145 38.487 -0.168 0.000 1.162 61 N HN 0.121 nan 8.380 nan 0.000 0.512 62 F N 2.358 122.166 119.950 -0.236 0.000 2.538 62 F HA 0.196 4.722 4.527 -0.000 0.000 0.371 62 F C 1.396 176.837 175.800 -0.598 0.000 1.087 62 F CA 0.406 58.101 58.000 -0.510 0.000 1.250 62 F CB 0.846 39.541 39.000 -0.508 0.000 1.110 62 F HN 0.047 nan 8.300 nan 0.000 0.570 63 T N 0.508 114.694 114.554 -0.613 0.000 2.900 63 T HA 0.390 4.740 4.350 -0.000 0.000 0.303 63 T C -0.949 173.576 174.700 -0.293 0.000 1.142 63 T CA -1.190 60.700 62.100 -0.351 0.000 1.007 63 T CB 1.655 70.387 68.868 -0.228 0.000 1.156 63 T HN 0.330 nan 8.240 nan 0.000 0.490 64 Q N 1.220 121.102 119.800 0.136 0.000 2.344 64 Q HA 0.569 4.909 4.340 -0.000 0.000 0.253 64 Q C 0.415 176.549 176.000 0.224 0.000 1.050 64 Q CA 0.051 56.059 55.803 0.341 0.000 0.912 64 Q CB 0.118 29.084 28.738 0.381 0.000 1.258 64 Q HN 1.006 nan 8.270 nan 0.000 0.443 65 G N 2.653 111.624 108.800 0.286 0.000 2.525 65 G HA2 0.146 4.106 3.960 -0.000 0.000 0.287 65 G HA3 0.146 4.106 3.960 -0.000 0.000 0.287 65 G C 0.212 175.237 174.900 0.208 0.000 1.350 65 G CA -0.038 45.229 45.100 0.279 0.000 1.039 65 G HN 0.835 nan 8.290 nan 0.000 0.513 66 E N -1.153 119.143 120.200 0.160 0.000 2.274 66 E HA -0.035 4.314 4.350 -0.000 0.000 0.194 66 E C 0.205 176.875 176.600 0.117 0.000 0.996 66 E CA 1.256 57.727 56.400 0.119 0.000 0.840 66 E CB 0.198 29.950 29.700 0.088 0.000 0.772 66 E HN 0.322 nan 8.360 nan 0.000 0.491 67 D N 0.137 120.619 120.400 0.136 0.000 2.448 67 D HA 0.175 4.815 4.640 -0.000 0.000 0.256 67 D C -0.206 176.203 176.300 0.183 0.000 1.108 67 D CA 0.086 54.163 54.000 0.128 0.000 0.848 67 D CB 1.704 42.562 40.800 0.096 0.000 1.281 67 D HN 0.053 nan 8.370 nan 0.000 0.509 68 V N 0.379 120.440 119.914 0.245 0.000 3.120 68 V HA 0.421 4.540 4.120 -0.000 0.000 0.303 68 V C -1.845 174.526 176.094 0.461 0.000 1.238 68 V CA -1.057 61.444 62.300 0.336 0.000 1.008 68 V CB 2.643 34.658 31.823 0.319 0.000 1.064 68 V HN -0.073 nan 8.190 nan 0.000 0.434 69 F N 6.506 126.633 119.950 0.295 0.000 2.413 69 F HA 0.713 5.240 4.527 -0.000 0.000 0.359 69 F C 0.086 176.142 175.800 0.428 0.000 1.122 69 F CA 0.359 58.526 58.000 0.279 0.000 1.160 69 F CB -0.105 38.982 39.000 0.145 0.000 1.146 69 F HN 0.811 nan 8.300 nan 0.000 0.514 70 H N 3.127 122.210 119.070 0.022 0.000 2.949 70 H HA 0.856 5.412 4.556 -0.000 0.000 0.356 70 H C -1.783 173.433 175.328 -0.187 0.000 1.212 70 H CA -1.474 54.634 56.048 0.100 0.000 1.136 70 H CB 1.501 31.319 29.762 0.093 0.000 1.869 70 H HN 0.545 nan 8.280 nan 0.000 0.556 71 A N 2.221 124.777 122.820 -0.439 0.000 2.483 71 A HA 0.442 4.761 4.320 -0.000 0.000 0.308 71 A C -2.896 174.606 177.584 -0.136 0.000 1.291 71 A CA -1.829 49.781 52.037 -0.712 0.000 0.774 71 A CB 0.037 18.058 19.000 -1.632 0.000 1.134 71 A HN 0.572 nan 8.150 nan 0.000 0.471 72 P HA -0.133 nan 4.420 nan 0.000 0.263 72 P C -0.280 177.137 177.300 0.195 0.000 1.168 72 P CA 0.707 63.908 63.100 0.169 0.000 0.759 72 P CB 0.064 31.820 31.700 0.093 0.000 0.782 73 Y N 3.796 124.162 120.300 0.109 0.000 2.712 73 Y HA 0.175 4.725 4.550 -0.000 0.000 0.333 73 Y C -0.196 175.589 175.900 -0.192 0.000 1.225 73 Y CA 0.469 58.530 58.100 -0.064 0.000 1.499 73 Y CB 0.328 38.706 38.460 -0.136 0.000 1.288 73 Y HN 0.061 nan 8.280 nan 0.000 0.575 74 V N 7.064 126.351 119.914 -1.044 0.000 2.488 74 V HA 0.477 4.597 4.120 -0.000 0.000 0.293 74 V C -0.053 175.284 176.094 -1.262 0.000 1.027 74 V CA -0.804 60.969 62.300 -0.877 0.000 0.862 74 V CB 0.997 32.564 31.823 -0.427 0.000 1.008 74 V HN 1.057 nan 8.190 nan 0.000 0.428 75 A N 4.153 126.297 122.820 -1.125 0.000 2.492 75 A HA 0.377 4.697 4.320 -0.000 0.000 0.236 75 A C 1.077 178.340 177.584 -0.535 0.000 1.078 75 A CA 0.431 51.981 52.037 -0.811 0.000 0.773 75 A CB -0.199 18.576 19.000 -0.375 0.000 1.023 75 A HN 1.167 nan 8.150 nan 0.000 0.504 76 N N -0.573 117.875 118.700 -0.421 0.000 2.747 76 N HA -0.130 4.609 4.740 -0.000 0.000 0.249 76 N C 0.057 175.403 175.510 -0.273 0.000 1.107 76 N CA 1.205 54.096 53.050 -0.264 0.000 0.707 76 N CB -0.608 37.779 38.487 -0.167 0.000 1.054 76 N HN 0.717 nan 8.380 nan 0.000 0.555 77 Q N -1.001 118.551 119.800 -0.414 0.000 2.247 77 Q HA 0.304 4.644 4.340 -0.000 0.000 0.211 77 Q C 1.654 177.594 176.000 -0.100 0.000 0.861 77 Q CA 0.858 56.513 55.803 -0.247 0.000 0.949 77 Q CB 0.686 29.285 28.738 -0.233 0.000 1.115 77 Q HN 0.587 nan 8.270 nan 0.000 0.507 78 G N 0.651 109.342 108.800 -0.182 0.000 2.234 78 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.235 78 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.235 78 G C -0.123 174.810 174.900 0.056 0.000 0.997 78 G CA 0.153 45.294 45.100 0.067 0.000 0.623 78 G HN 0.259 nan 8.290 nan 0.000 0.514 79 W N -0.105 120.876 121.300 -0.532 0.000 2.719 79 W HA 0.850 5.510 4.660 -0.000 0.000 0.352 79 W C -0.849 175.145 176.519 -0.876 0.000 1.085 79 W CA -2.175 54.567 57.345 -1.006 0.000 1.187 79 W CB 0.520 29.101 29.460 -1.466 0.000 1.417 79 W HN 0.010 nan 8.180 nan 0.000 0.557 80 Y N 0.401 120.652 120.300 -0.082 0.000 2.605 80 Y HA 0.322 4.872 4.550 -0.000 0.000 0.343 80 Y C -0.430 175.633 175.900 0.272 0.000 1.036 80 Y CA -0.890 57.304 58.100 0.157 0.000 1.065 80 Y CB 2.077 40.736 38.460 0.331 0.000 1.288 80 Y HN 0.394 nan 8.280 nan 0.000 0.481 81 D N 1.137 121.591 120.400 0.090 0.000 2.849 81 D HA 0.277 4.917 4.640 -0.000 0.000 0.314 81 D C -0.993 175.268 176.300 -0.064 0.000 1.210 81 D CA -0.063 53.973 54.000 0.060 0.000 0.756 81 D CB -0.036 40.755 40.800 -0.014 0.000 1.222 81 D HN 0.453 nan 8.370 nan 0.000 0.521 82 I N 1.194 121.745 120.570 -0.032 0.000 2.826 82 I HA -0.011 4.159 4.170 -0.000 0.000 0.295 82 I C 0.385 176.389 176.117 -0.189 0.000 1.213 82 I CA 0.923 62.122 61.300 -0.169 0.000 1.436 82 I CB 0.660 38.408 38.000 -0.421 0.000 1.348 82 I HN 0.169 nan 8.210 nan 0.000 0.570 83 T N 6.522 121.013 114.554 -0.106 0.000 2.807 83 T HA 0.332 4.682 4.350 -0.000 0.000 0.279 83 T C -0.228 174.513 174.700 0.067 0.000 0.993 83 T CA -0.939 61.153 62.100 -0.013 0.000 0.970 83 T CB 1.420 70.315 68.868 0.046 0.000 0.950 83 T HN 0.393 nan 8.240 nan 0.000 0.441 84 K N 1.334 121.764 120.400 0.051 0.000 2.202 84 K HA 0.352 4.672 4.320 -0.000 0.000 0.264 84 K C 1.226 177.886 176.600 0.100 0.000 1.010 84 K CA -0.292 56.017 56.287 0.036 0.000 0.940 84 K CB 0.526 32.792 32.500 -0.390 0.000 0.983 84 K HN 0.742 nan 8.250 nan 0.000 0.475 85 T N -1.355 113.267 114.554 0.114 0.000 3.040 85 T HA 0.168 4.518 4.350 -0.000 0.000 0.266 85 T C 0.113 175.002 174.700 0.314 0.000 1.005 85 T CA -0.500 61.734 62.100 0.222 0.000 0.906 85 T CB -0.366 68.602 68.868 0.166 0.000 1.082 85 T HN 0.535 nan 8.240 nan 0.000 0.531 86 F N 3.392 123.416 119.950 0.124 0.000 2.907 86 F HA -0.191 4.335 4.527 -0.000 0.000 0.244 86 F C 0.842 176.684 175.800 0.071 0.000 1.007 86 F CA 0.466 58.524 58.000 0.098 0.000 0.872 86 F CB -2.270 36.784 39.000 0.089 0.000 0.767 86 F HN 0.493 nan 8.300 nan 0.000 0.837 87 N N 0.289 119.080 118.700 0.153 0.000 2.362 87 N HA 0.280 5.020 4.740 -0.000 0.000 0.211 87 N C 1.559 177.116 175.510 0.078 0.000 1.170 87 N CA 0.627 53.741 53.050 0.106 0.000 0.828 87 N CB 0.308 38.837 38.487 0.069 0.000 1.034 87 N HN 0.694 nan 8.380 nan 0.000 0.475 88 G N 0.309 109.167 108.800 0.098 0.000 2.284 88 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.247 88 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.247 88 G C 1.029 175.948 174.900 0.032 0.000 1.012 88 G CA 0.597 45.736 45.100 0.065 0.000 0.618 88 G HN 0.494 nan 8.290 nan 0.000 0.521 89 K N 0.061 120.471 120.400 0.016 0.000 2.287 89 K HA 0.159 4.479 4.320 -0.000 0.000 0.199 89 K C 1.566 178.150 176.600 -0.026 0.000 1.061 89 K CA 0.932 57.216 56.287 -0.006 0.000 0.976 89 K CB 0.145 32.633 32.500 -0.019 0.000 0.898 89 K HN 0.418 nan 8.250 nan 0.000 0.492 90 D N 0.166 120.534 120.400 -0.054 0.000 2.363 90 D HA -0.030 4.609 4.640 -0.000 0.000 0.214 90 D C 0.498 176.755 176.300 -0.072 0.000 1.093 90 D CA 0.185 54.145 54.000 -0.067 0.000 0.837 90 D CB 0.205 40.937 40.800 -0.114 0.000 0.948 90 D HN -0.084 nan 8.370 nan 0.000 0.507 91 D N 0.740 121.117 120.400 -0.040 0.000 2.133 91 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 91 D C 1.265 177.595 176.300 0.051 0.000 0.997 91 D CA 1.128 55.134 54.000 0.010 0.000 0.840 91 D CB 0.018 40.938 40.800 0.199 0.000 0.947 91 D HN 0.340 nan 8.370 nan 0.000 0.452 92 L N 0.036 121.296 121.223 0.061 0.000 2.965 92 L HA 0.271 4.611 4.340 -0.000 0.000 0.254 92 L C 0.465 177.354 176.870 0.032 0.000 1.220 92 L CA -0.089 54.798 54.840 0.078 0.000 1.023 92 L CB 0.387 42.496 42.059 0.082 0.000 1.355 92 L HN -0.065 nan 8.230 nan 0.000 0.545 93 L N 0.128 121.373 121.223 0.036 0.000 2.984 93 L HA 0.305 4.645 4.340 -0.000 0.000 0.246 93 L C 2.020 178.919 176.870 0.048 0.000 1.268 93 L CA -0.142 54.724 54.840 0.043 0.000 1.054 93 L CB 0.289 42.422 42.059 0.123 0.000 1.393 93 L HN 0.253 nan 8.230 nan 0.000 0.532 94 A N 0.470 123.273 122.820 -0.028 0.000 1.978 94 A HA -0.117 4.202 4.320 -0.000 0.000 0.220 94 A C 2.310 179.750 177.584 -0.239 0.000 1.170 94 A CA 1.806 53.760 52.037 -0.140 0.000 0.636 94 A CB -0.571 18.290 19.000 -0.233 0.000 0.810 94 A HN 0.507 nan 8.150 nan 0.000 0.448 95 G N -0.615 108.040 108.800 -0.241 0.000 2.422 95 G HA2 0.027 3.987 3.960 -0.000 0.000 0.218 95 G HA3 0.027 3.987 3.960 -0.000 0.000 0.218 95 G C 1.674 176.397 174.900 -0.294 0.000 1.146 95 G CA 1.265 46.170 45.100 -0.325 0.000 0.769 95 G HN 0.784 nan 8.290 nan 0.000 0.547 96 A N 0.851 123.553 122.820 -0.198 0.000 1.968 96 A HA 0.448 4.768 4.320 -0.000 0.000 0.217 96 A C 2.720 180.374 177.584 0.118 0.000 1.169 96 A CA 1.820 53.790 52.037 -0.111 0.000 0.638 96 A CB -0.491 18.501 19.000 -0.013 0.000 0.812 96 A HN 0.648 nan 8.150 nan 0.000 0.446 97 A N -1.006 121.802 122.820 -0.022 0.000 1.929 97 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 97 A C 2.269 179.698 177.584 -0.258 0.000 1.176 97 A CA 2.108 53.913 52.037 -0.386 0.000 0.628 97 A CB -1.062 17.568 19.000 -0.616 0.000 0.816 97 A HN 0.382 nan 8.150 nan 0.000 0.444 98 T N 0.237 114.647 114.554 -0.240 0.000 2.777 98 T HA -0.002 4.348 4.350 -0.000 0.000 0.266 98 T C 2.231 176.800 174.700 -0.219 0.000 1.040 98 T CA 1.519 63.471 62.100 -0.247 0.000 1.141 98 T CB -0.392 68.276 68.868 -0.332 0.000 0.868 98 T HN 0.569 nan 8.240 nan 0.000 0.444 99 A N 1.302 123.995 122.820 -0.211 0.000 1.933 99 A HA 0.120 4.440 4.320 -0.000 0.000 0.218 99 A C 2.600 180.112 177.584 -0.120 0.000 1.175 99 A CA 1.849 53.781 52.037 -0.175 0.000 0.628 99 A CB -1.340 17.547 19.000 -0.188 0.000 0.814 99 A HN 0.508 nan 8.150 nan 0.000 0.444 100 G N 0.155 108.925 108.800 -0.050 0.000 2.446 100 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 100 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 100 G C 1.429 176.036 174.900 -0.487 0.000 1.168 100 G CA 1.126 46.085 45.100 -0.235 0.000 0.771 100 G HN 0.538 nan 8.290 nan 0.000 0.551 101 N N 0.272 118.841 118.700 -0.219 0.000 2.188 101 N HA -0.013 4.727 4.740 -0.000 0.000 0.184 101 N C 2.337 177.976 175.510 0.215 0.000 1.018 101 N CA 0.905 53.999 53.050 0.074 0.000 0.858 101 N CB -0.303 38.388 38.487 0.340 0.000 0.989 101 N HN 0.341 nan 8.380 nan 0.000 0.426 102 M N 0.283 119.910 119.600 0.045 0.000 2.132 102 M HA -0.056 4.424 4.480 -0.000 0.000 0.263 102 M C 2.001 178.416 176.300 0.191 0.000 1.065 102 M CA 1.150 56.518 55.300 0.112 0.000 1.122 102 M CB -0.248 32.311 32.600 -0.067 0.000 1.365 102 M HN 0.041 nan 8.290 nan 0.000 0.411 103 L N -1.018 120.133 121.223 -0.121 0.000 2.131 103 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 103 L C 2.549 179.112 176.870 -0.511 0.000 1.092 103 L CA 0.899 55.526 54.840 -0.355 0.000 0.759 103 L CB -0.828 40.847 42.059 -0.640 0.000 0.903 103 L HN 0.342 nan 8.230 nan 0.000 0.435 104 H N -1.754 117.044 119.070 -0.453 0.000 2.357 104 H HA -0.221 4.334 4.556 -0.000 0.000 0.301 104 H C 1.733 176.967 175.328 -0.155 0.000 1.082 104 H CA 1.417 57.122 56.048 -0.573 0.000 1.342 104 H CB -0.514 28.547 29.762 -1.168 0.000 1.389 104 H HN 0.476 nan 8.280 nan 0.000 0.511 105 W N 0.251 121.651 121.300 0.168 0.000 2.358 105 W HA -0.220 4.440 4.660 -0.000 0.000 0.303 105 W C 2.096 178.826 176.519 0.351 0.000 1.208 105 W CA 1.231 58.837 57.345 0.435 0.000 1.274 105 W CB -0.781 29.019 29.460 0.568 0.000 1.138 105 W HN 0.208 nan 8.180 nan 0.000 0.515 106 W N 0.253 121.627 121.300 0.123 0.000 2.363 106 W HA -0.164 4.495 4.660 -0.000 0.000 0.296 106 W C 2.252 178.775 176.519 0.006 0.000 1.212 106 W CA 2.530 59.816 57.345 -0.098 0.000 1.260 106 W CB -0.948 28.524 29.460 0.020 0.000 1.131 106 W HN -0.065 nan 8.180 nan 0.000 0.530 107 F N 0.364 120.448 119.950 0.223 0.000 2.102 107 F HA -0.297 4.230 4.527 -0.000 0.000 0.298 107 F C 2.289 178.033 175.800 -0.093 0.000 1.105 107 F CA 1.052 59.102 58.000 0.084 0.000 1.239 107 F CB -0.553 38.543 39.000 0.159 0.000 0.991 107 F HN -0.206 nan 8.300 nan 0.000 0.474 108 D N -0.084 120.394 120.400 0.131 0.000 2.097 108 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 108 D C 2.205 178.399 176.300 -0.177 0.000 0.989 108 D CA 1.036 55.038 54.000 0.003 0.000 0.827 108 D CB -0.565 40.278 40.800 0.073 0.000 0.966 108 D HN 0.239 nan 8.370 nan 0.000 0.456 109 Q N 0.253 119.823 119.800 -0.382 0.000 2.224 109 Q HA -0.008 4.332 4.340 -0.000 0.000 0.203 109 Q C 0.826 176.580 176.000 -0.410 0.000 0.970 109 Q CA 0.734 56.256 55.803 -0.468 0.000 0.865 109 Q CB -0.113 28.143 28.738 -0.804 0.000 0.922 109 Q HN 0.384 nan 8.270 nan 0.000 0.445 110 N N -0.004 118.411 118.700 -0.475 0.000 2.291 110 N HA 0.034 4.774 4.740 -0.000 0.000 0.244 110 N C 1.032 176.269 175.510 -0.454 0.000 1.216 110 N CA -0.076 52.645 53.050 -0.547 0.000 0.879 110 N CB 0.700 38.702 38.487 -0.809 0.000 1.167 110 N HN 0.215 nan 8.380 nan 0.000 0.515 111 K N 1.270 121.504 120.400 -0.278 0.000 2.107 111 K HA -0.208 4.112 4.320 -0.000 0.000 0.211 111 K C 0.492 176.957 176.600 -0.225 0.000 1.049 111 K CA 1.834 58.004 56.287 -0.194 0.000 0.927 111 K CB 0.246 32.672 32.500 -0.123 0.000 0.714 111 K HN -0.039 nan 8.250 nan 0.000 0.452 112 D N -0.153 120.089 120.400 -0.264 0.000 2.183 112 D HA -0.070 4.570 4.640 -0.000 0.000 0.205 112 D C 1.976 178.069 176.300 -0.346 0.000 0.962 112 D CA 0.881 54.734 54.000 -0.245 0.000 0.849 112 D CB -0.036 40.646 40.800 -0.198 0.000 0.978 112 D HN 0.268 nan 8.370 nan 0.000 0.488 113 Q N 0.058 119.491 119.800 -0.611 0.000 2.224 113 Q HA 0.060 4.399 4.340 -0.000 0.000 0.203 113 Q C 2.128 177.614 176.000 -0.856 0.000 0.970 113 Q CA 0.560 55.776 55.803 -0.978 0.000 0.865 113 Q CB 0.042 27.533 28.738 -2.078 0.000 0.922 113 Q HN 0.352 nan 8.270 nan 0.000 0.445 114 I N -0.004 120.190 120.570 -0.627 0.000 2.286 114 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 114 I C 2.229 178.403 176.117 0.095 0.000 1.104 114 I CA 0.892 62.111 61.300 -0.134 0.000 1.397 114 I CB -0.169 37.799 38.000 -0.053 0.000 1.072 114 I HN 0.117 nan 8.210 nan 0.000 0.417 115 K N 1.093 121.472 120.400 -0.036 0.000 2.032 115 K HA -0.243 4.076 4.320 -0.000 0.000 0.209 115 K C 2.353 178.972 176.600 0.031 0.000 1.048 115 K CA 1.599 57.885 56.287 -0.001 0.000 0.927 115 K CB -0.081 32.386 32.500 -0.055 0.000 0.712 115 K HN 0.090 nan 8.250 nan 0.000 0.441 116 R N -0.673 119.826 120.500 -0.001 0.000 2.115 116 R HA -0.170 4.170 4.340 -0.000 0.000 0.230 116 R C 2.201 178.579 176.300 0.130 0.000 1.111 116 R CA 1.303 57.420 56.100 0.027 0.000 0.976 116 R CB -0.343 29.949 30.300 -0.013 0.000 0.870 116 R HN 0.301 nan 8.270 nan 0.000 0.445 117 Y N 1.089 121.465 120.300 0.127 0.000 2.114 117 Y HA -0.179 4.371 4.550 -0.000 0.000 0.284 117 Y C 1.749 177.847 175.900 0.330 0.000 1.143 117 Y CA 1.807 60.112 58.100 0.341 0.000 1.135 117 Y CB -0.216 38.582 38.460 0.563 0.000 0.980 117 Y HN 0.009 nan 8.280 nan 0.000 0.499 118 L N -0.105 121.302 121.223 0.306 0.000 2.131 118 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 118 L C 2.375 179.250 176.870 0.010 0.000 1.092 118 L CA 1.738 56.665 54.840 0.144 0.000 0.759 118 L CB -0.604 41.559 42.059 0.174 0.000 0.903 118 L HN 0.251 nan 8.230 nan 0.000 0.435 119 E N 0.561 120.765 120.200 0.007 0.000 2.077 119 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 119 E C 1.989 178.522 176.600 -0.112 0.000 0.989 119 E CA 1.212 57.586 56.400 -0.042 0.000 0.800 119 E CB 0.149 29.832 29.700 -0.029 0.000 0.746 119 E HN 0.437 nan 8.360 nan 0.000 0.452 120 E N -1.293 118.808 120.200 -0.165 0.000 2.299 120 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 120 E C -0.141 176.023 176.600 -0.726 0.000 0.998 120 E CA 0.527 56.695 56.400 -0.386 0.000 0.851 120 E CB 0.240 29.721 29.700 -0.364 0.000 0.795 120 E HN 0.355 nan 8.360 nan 0.000 0.492 121 H N -1.450 117.463 119.070 -0.262 0.000 2.490 121 H HA 0.157 4.713 4.556 -0.000 0.000 0.230 121 H C -2.221 173.001 175.328 -0.176 0.000 1.417 121 H CA -1.520 54.372 56.048 -0.260 0.000 1.449 121 H CB 0.876 30.370 29.762 -0.447 0.000 1.649 121 H HN 0.020 nan 8.280 nan 0.000 0.519 122 P HA -0.210 nan 4.420 nan 0.000 0.219 122 P C 1.658 178.947 177.300 -0.018 0.000 1.146 122 P CA 1.088 64.170 63.100 -0.030 0.000 0.808 122 P CB 0.476 32.151 31.700 -0.043 0.000 0.779 123 E N 0.005 120.199 120.200 -0.010 0.000 2.268 123 E HA -0.164 4.185 4.350 -0.000 0.000 0.195 123 E C 1.271 177.866 176.600 -0.008 0.000 0.995 123 E CA 1.159 57.555 56.400 -0.008 0.000 0.836 123 E CB -0.686 29.014 29.700 0.001 0.000 0.763 123 E HN 0.165 nan 8.360 nan 0.000 0.491 124 K N 0.867 121.270 120.400 0.005 0.000 2.418 124 K HA -0.016 4.303 4.320 -0.000 0.000 0.195 124 K C 2.000 178.580 176.600 -0.032 0.000 1.035 124 K CA 0.471 56.759 56.287 0.001 0.000 1.003 124 K CB -0.056 32.492 32.500 0.081 0.000 0.793 124 K HN 0.352 nan 8.250 nan 0.000 0.494 125 Q N 0.966 120.751 119.800 -0.025 0.000 2.124 125 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 125 Q C -0.144 175.785 176.000 -0.117 0.000 0.977 125 Q CA 1.411 57.178 55.803 -0.059 0.000 0.850 125 Q CB 0.358 29.064 28.738 -0.052 0.000 0.901 125 Q HN 0.119 nan 8.270 nan 0.000 0.429 126 K N -0.126 120.220 120.400 -0.089 0.000 2.350 126 K HA 0.533 4.852 4.320 -0.000 0.000 0.241 126 K C -1.103 175.471 176.600 -0.043 0.000 0.994 126 K CA -0.723 55.507 56.287 -0.095 0.000 0.839 126 K CB 2.027 34.476 32.500 -0.085 0.000 1.244 126 K HN -0.011 nan 8.250 nan 0.000 0.443 127 I N 2.191 122.751 120.570 -0.018 0.000 2.411 127 I HA 0.230 4.400 4.170 -0.000 0.000 0.284 127 I C -1.091 175.055 176.117 0.048 0.000 1.012 127 I CA -0.682 60.626 61.300 0.014 0.000 1.119 127 I CB 1.521 39.533 38.000 0.019 0.000 1.261 127 I HN 0.506 nan 8.210 nan 0.000 0.448 128 N N 5.953 124.689 118.700 0.059 0.000 2.399 128 N HA 0.427 5.166 4.740 -0.000 0.000 0.295 128 N C -1.217 174.407 175.510 0.191 0.000 1.048 128 N CA -0.400 52.711 53.050 0.102 0.000 0.886 128 N CB 1.780 40.306 38.487 0.065 0.000 1.185 128 N HN 0.460 nan 8.380 nan 0.000 0.487 129 F N 3.063 123.023 119.950 0.018 0.000 2.311 129 F HA 0.263 4.790 4.527 -0.000 0.000 0.371 129 F C 0.394 176.200 175.800 0.010 0.000 1.083 129 F CA -0.970 57.039 58.000 0.016 0.000 1.113 129 F CB 0.358 39.373 39.000 0.025 0.000 1.349 129 F HN 0.553 nan 8.300 nan 0.000 0.470 130 N N 4.706 123.543 118.700 0.228 0.000 2.696 130 N HA -0.233 4.507 4.740 -0.000 0.000 0.271 130 N C 0.633 176.099 175.510 -0.074 0.000 0.997 130 N CA 1.562 54.615 53.050 0.004 0.000 0.801 130 N CB -0.846 37.572 38.487 -0.114 0.000 0.913 130 N HN 1.147 nan 8.380 nan 0.000 0.557 131 G N -0.446 108.346 108.800 -0.012 0.000 2.284 131 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.230 131 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.230 131 G C -0.120 174.771 174.900 -0.015 0.000 1.021 131 G CA 0.291 45.376 45.100 -0.025 0.000 0.619 131 G HN 0.701 nan 8.290 nan 0.000 0.510 132 E N 1.100 121.294 120.200 -0.010 0.000 2.134 132 E HA 0.497 4.847 4.350 -0.000 0.000 0.278 132 E C 0.194 176.844 176.600 0.084 0.000 0.959 132 E CA -0.551 55.863 56.400 0.024 0.000 0.783 132 E CB 0.571 30.275 29.700 0.005 0.000 1.095 132 E HN 0.377 nan 8.360 nan 0.000 0.399 133 Q N 5.272 125.108 119.800 0.060 0.000 2.286 133 Q HA 0.034 4.374 4.340 -0.000 0.000 0.267 133 Q C 0.485 176.543 176.000 0.098 0.000 1.028 133 Q CA -0.137 55.703 55.803 0.060 0.000 0.901 133 Q CB 0.724 29.473 28.738 0.018 0.000 1.183 133 Q HN 0.682 nan 8.270 nan 0.000 0.392 134 M N 3.719 123.397 119.600 0.130 0.000 2.447 134 M HA 0.189 4.669 4.480 -0.000 0.000 0.266 134 M C -0.166 176.231 176.300 0.162 0.000 1.120 134 M CA 0.787 56.205 55.300 0.197 0.000 1.166 134 M CB -0.036 32.720 32.600 0.260 0.000 1.349 134 M HN 0.588 nan 8.290 nan 0.000 0.463 135 F N -0.055 119.773 119.950 -0.202 0.000 2.654 135 F HA 0.432 4.959 4.527 -0.000 0.000 0.308 135 F C -1.942 173.733 175.800 -0.208 0.000 1.108 135 F CA -1.653 56.135 58.000 -0.353 0.000 0.957 135 F CB 1.521 39.966 39.000 -0.925 0.000 1.309 135 F HN -0.081 nan 8.300 nan 0.000 0.446 136 D N 3.478 123.231 120.400 -1.078 0.000 2.478 136 D HA 0.239 4.879 4.640 -0.000 0.000 0.240 136 D C 0.136 175.751 176.300 -1.142 0.000 1.364 136 D CA -0.267 53.255 54.000 -0.795 0.000 0.987 136 D CB 1.851 42.410 40.800 -0.401 0.000 1.328 136 D HN 0.389 nan 8.370 nan 0.000 0.584 137 V N 4.937 124.322 119.914 -0.882 0.000 2.324 137 V HA -0.237 3.883 4.120 -0.000 0.000 0.250 137 V C 2.009 177.924 176.094 -0.299 0.000 1.060 137 V CA 2.002 64.042 62.300 -0.434 0.000 1.042 137 V CB -0.196 31.633 31.823 0.010 0.000 0.650 137 V HN 0.568 nan 8.190 nan 0.000 0.450 138 K N -0.697 119.551 120.400 -0.253 0.000 2.152 138 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 138 K C 2.162 178.646 176.600 -0.193 0.000 1.048 138 K CA 1.779 57.951 56.287 -0.192 0.000 0.933 138 K CB -0.178 32.240 32.500 -0.137 0.000 0.721 138 K HN 0.584 nan 8.250 nan 0.000 0.447 139 E N 0.294 120.350 120.200 -0.240 0.000 2.106 139 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 139 E C 1.990 178.506 176.600 -0.139 0.000 0.984 139 E CA 0.847 57.135 56.400 -0.187 0.000 0.806 139 E CB 0.029 29.603 29.700 -0.211 0.000 0.750 139 E HN 0.322 nan 8.360 nan 0.000 0.458 140 A N 1.215 123.956 122.820 -0.132 0.000 1.877 140 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 140 A C 2.124 179.737 177.584 0.047 0.000 1.186 140 A CA 1.073 53.172 52.037 0.103 0.000 0.620 140 A CB -0.621 18.641 19.000 0.436 0.000 0.822 140 A HN 0.192 nan 8.150 nan 0.000 0.443 141 I N -0.200 120.292 120.570 -0.130 0.000 2.208 141 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 141 I C 2.306 178.361 176.117 -0.104 0.000 1.097 141 I CA 1.994 63.168 61.300 -0.211 0.000 1.363 141 I CB -0.506 37.278 38.000 -0.360 0.000 1.051 141 I HN 0.407 nan 8.210 nan 0.000 0.413 142 D N 0.755 121.090 120.400 -0.109 0.000 2.123 142 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 142 D C 1.769 178.011 176.300 -0.097 0.000 0.992 142 D CA 1.863 55.813 54.000 -0.083 0.000 0.833 142 D CB 0.082 40.830 40.800 -0.086 0.000 0.954 142 D HN 0.357 nan 8.370 nan 0.000 0.455 143 T N -2.358 112.085 114.554 -0.184 0.000 3.176 143 T HA 0.108 4.458 4.350 -0.000 0.000 0.263 143 T C 1.344 175.899 174.700 -0.242 0.000 1.021 143 T CA -0.186 61.649 62.100 -0.441 0.000 0.905 143 T CB -0.071 68.391 68.868 -0.677 0.000 1.057 143 T HN 0.283 nan 8.240 nan 0.000 0.558 144 K N 1.421 121.719 120.400 -0.171 0.000 2.211 144 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 144 K C 1.269 177.785 176.600 -0.139 0.000 1.047 144 K CA 1.376 57.362 56.287 -0.502 0.000 0.935 144 K CB -0.404 31.780 32.500 -0.527 0.000 0.728 144 K HN 0.187 nan 8.250 nan 0.000 0.452 145 N N 0.623 119.471 118.700 0.248 0.000 2.463 145 N HA -0.035 4.705 4.740 -0.000 0.000 0.181 145 N C -0.406 175.356 175.510 0.419 0.000 1.078 145 N CA 0.457 53.764 53.050 0.428 0.000 0.902 145 N CB -0.210 38.454 38.487 0.294 0.000 0.970 145 N HN 0.320 nan 8.380 nan 0.000 0.451 146 H N 1.145 120.298 119.070 0.139 0.000 2.975 146 H HA 0.085 4.641 4.556 -0.000 0.000 0.303 146 H C 1.228 176.606 175.328 0.083 0.000 1.023 146 H CA 0.238 56.354 56.048 0.114 0.000 1.473 146 H CB 0.644 30.471 29.762 0.108 0.000 1.498 146 H HN 0.155 nan 8.280 nan 0.000 0.549 147 Q N 2.204 122.055 119.800 0.085 0.000 2.020 147 Q HA -0.036 4.304 4.340 -0.000 0.000 0.198 147 Q C 1.460 177.511 176.000 0.085 0.000 0.974 147 Q CA 1.074 56.866 55.803 -0.019 0.000 0.829 147 Q CB 0.148 28.807 28.738 -0.132 0.000 0.894 147 Q HN 0.611 nan 8.270 nan 0.000 0.433 148 L N 0.664 121.960 121.223 0.120 0.000 2.446 148 L HA -0.018 4.322 4.340 -0.000 0.000 0.219 148 L C 0.462 177.457 176.870 0.208 0.000 1.116 148 L CA 0.358 55.292 54.840 0.158 0.000 0.844 148 L CB 0.180 42.315 42.059 0.127 0.000 0.970 148 L HN 0.303 nan 8.230 nan 0.000 0.457 149 D N -1.639 118.904 120.400 0.238 0.000 2.785 149 D HA 0.021 4.661 4.640 -0.000 0.000 0.324 149 D C 0.236 176.670 176.300 0.223 0.000 1.523 149 D CA -0.168 53.971 54.000 0.231 0.000 0.789 149 D CB -0.324 40.600 40.800 0.207 0.000 1.171 149 D HN 0.047 nan 8.370 nan 0.000 0.447 150 S N -0.055 115.800 115.700 0.259 0.000 2.558 150 S HA 0.083 4.553 4.470 -0.000 0.000 0.288 150 S C 1.172 175.886 174.600 0.191 0.000 1.318 150 S CA -0.318 58.004 58.200 0.203 0.000 1.056 150 S CB 2.172 65.582 63.200 0.350 0.000 0.853 150 S HN -0.082 nan 8.310 nan 0.000 0.505 151 K N 0.780 121.260 120.400 0.134 0.000 2.211 151 K HA 0.078 4.397 4.320 -0.000 0.000 0.203 151 K C 1.687 178.469 176.600 0.304 0.000 1.050 151 K CA 0.825 57.222 56.287 0.183 0.000 0.945 151 K CB -0.626 31.941 32.500 0.112 0.000 0.732 151 K HN 0.635 nan 8.250 nan 0.000 0.451 152 L N -0.373 121.033 121.223 0.305 0.000 2.005 152 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 152 L C 1.904 178.637 176.870 -0.229 0.000 1.072 152 L CA 1.629 56.525 54.840 0.094 0.000 0.744 152 L CB -0.583 41.511 42.059 0.057 0.000 0.895 152 L HN 0.242 nan 8.230 nan 0.000 0.433 153 F N -0.058 119.780 119.950 -0.187 0.000 2.234 153 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 153 F C 2.495 178.311 175.800 0.027 0.000 1.087 153 F CA 1.319 59.256 58.000 -0.106 0.000 1.340 153 F CB 0.108 39.117 39.000 0.015 0.000 1.031 153 F HN 0.276 nan 8.300 nan 0.000 0.500 154 E N -0.466 119.775 120.200 0.068 0.000 2.077 154 E HA -0.310 4.040 4.350 -0.000 0.000 0.193 154 E C 2.048 178.668 176.600 0.033 0.000 0.989 154 E CA 1.441 57.850 56.400 0.014 0.000 0.800 154 E CB -0.420 29.346 29.700 0.110 0.000 0.746 154 E HN 0.597 nan 8.360 nan 0.000 0.452 155 Y N 0.452 120.733 120.300 -0.032 0.000 2.145 155 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 155 Y C 1.750 177.641 175.900 -0.015 0.000 1.145 155 Y CA 1.657 59.739 58.100 -0.030 0.000 1.148 155 Y CB -0.705 37.685 38.460 -0.116 0.000 0.981 155 Y HN 0.072 nan 8.280 nan 0.000 0.507 156 F N 1.070 120.828 119.950 -0.321 0.000 2.095 156 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 156 F C 2.488 178.088 175.800 -0.333 0.000 1.104 156 F CA 1.448 59.221 58.000 -0.379 0.000 1.232 156 F CB -0.228 38.789 39.000 0.029 0.000 0.987 156 F HN 0.134 nan 8.300 nan 0.000 0.475 157 K N -0.073 120.207 120.400 -0.199 0.000 2.167 157 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 157 K C 1.385 177.909 176.600 -0.128 0.000 1.052 157 K CA 1.166 57.320 56.287 -0.221 0.000 0.956 157 K CB -0.125 32.114 32.500 -0.436 0.000 0.735 157 K HN 0.143 nan 8.250 nan 0.000 0.451 158 E N 0.782 120.909 120.200 -0.121 0.000 2.166 158 E HA 0.021 4.370 4.350 -0.000 0.000 0.192 158 E C 1.537 178.104 176.600 -0.055 0.000 0.967 158 E CA 0.743 57.114 56.400 -0.047 0.000 0.840 158 E CB 0.353 30.056 29.700 0.006 0.000 0.795 158 E HN 0.278 nan 8.360 nan 0.000 0.470 159 K N -0.062 120.239 120.400 -0.165 0.000 2.403 159 K HA 0.315 4.635 4.320 -0.000 0.000 0.199 159 K C 1.919 178.243 176.600 -0.461 0.000 1.199 159 K CA 0.767 56.937 56.287 -0.196 0.000 0.924 159 K CB 0.117 32.627 32.500 0.018 0.000 1.137 159 K HN -0.004 nan 8.250 nan 0.000 0.510 160 A N 0.870 123.165 122.820 -0.875 0.000 1.874 160 A HA 0.066 4.386 4.320 -0.000 0.000 0.214 160 A C 0.525 177.419 177.584 -1.151 0.000 1.189 160 A CA 1.038 52.332 52.037 -1.238 0.000 0.615 160 A CB -0.198 17.695 19.000 -1.845 0.000 0.830 160 A HN 0.194 nan 8.150 nan 0.000 0.443 161 F N -1.565 118.242 119.950 -0.239 0.000 2.623 161 F HA 0.358 4.884 4.527 -0.000 0.000 0.361 161 F C -2.264 173.486 175.800 -0.083 0.000 1.469 161 F CA -2.107 55.790 58.000 -0.172 0.000 1.126 161 F CB 0.604 39.487 39.000 -0.195 0.000 1.221 161 F HN 0.066 nan 8.300 nan 0.000 0.536 162 P HA -0.117 nan 4.420 nan 0.000 0.217 162 P C 1.182 178.679 177.300 0.328 0.000 1.150 162 P CA 1.691 64.899 63.100 0.180 0.000 0.832 162 P CB 0.025 31.862 31.700 0.229 0.000 0.787 163 Y N -1.539 118.752 120.300 -0.015 0.000 2.500 163 Y HA 0.097 4.647 4.550 -0.000 0.000 0.270 163 Y C 2.132 178.011 175.900 -0.036 0.000 1.134 163 Y CA -0.496 57.589 58.100 -0.025 0.000 1.293 163 Y CB -0.363 38.082 38.460 -0.025 0.000 1.063 163 Y HN -0.169 nan 8.280 nan 0.000 0.534 164 L N -0.587 120.717 121.223 0.136 0.000 2.013 164 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 164 L C 2.395 179.266 176.870 0.002 0.000 1.073 164 L CA 1.358 56.223 54.840 0.041 0.000 0.753 164 L CB -0.642 41.417 42.059 0.001 0.000 0.890 164 L HN 0.167 nan 8.230 nan 0.000 0.432 165 S N -0.700 115.006 115.700 0.010 0.000 2.370 165 S HA -0.176 4.294 4.470 -0.000 0.000 0.226 165 S C 1.964 176.518 174.600 -0.076 0.000 1.033 165 S CA 1.877 60.075 58.200 -0.002 0.000 1.011 165 S CB -0.366 62.847 63.200 0.021 0.000 0.852 165 S HN 0.511 nan 8.310 nan 0.000 0.457 166 T N 1.528 116.018 114.554 -0.107 0.000 2.788 166 T HA -0.041 4.309 4.350 -0.000 0.000 0.268 166 T C 1.452 175.914 174.700 -0.396 0.000 1.044 166 T CA 1.152 63.128 62.100 -0.206 0.000 1.139 166 T CB -0.211 68.549 68.868 -0.180 0.000 0.867 166 T HN 0.193 nan 8.240 nan 0.000 0.454 167 K N 0.648 120.895 120.400 -0.256 0.000 2.522 167 K HA 0.088 4.408 4.320 -0.000 0.000 0.194 167 K C -0.106 176.381 176.600 -0.189 0.000 1.026 167 K CA -0.087 56.060 56.287 -0.234 0.000 1.119 167 K CB -0.404 32.066 32.500 -0.050 0.000 0.856 167 K HN 0.394 nan 8.250 nan 0.000 0.513 168 H N -0.892 118.194 119.070 0.026 0.000 2.791 168 H HA -0.215 4.341 4.556 -0.000 0.000 0.302 168 H C -0.625 174.712 175.328 0.015 0.000 1.198 168 H CA 0.711 56.776 56.048 0.028 0.000 1.145 168 H CB -2.346 27.433 29.762 0.029 0.000 1.385 168 H HN 0.162 nan 8.280 nan 0.000 0.409 169 L N -0.396 120.856 121.223 0.049 0.000 2.354 169 L HA 0.725 5.065 4.340 -0.000 0.000 0.269 169 L C 1.151 177.998 176.870 -0.039 0.000 1.005 169 L CA -0.414 54.424 54.840 -0.004 0.000 0.819 169 L CB 2.395 44.428 42.059 -0.043 0.000 1.311 169 L HN 0.249 nan 8.230 nan 0.000 0.423 170 G N 0.625 109.379 108.800 -0.077 0.000 3.016 170 G HA2 0.681 4.640 3.960 -0.000 0.000 0.270 170 G HA3 0.681 4.640 3.960 -0.000 0.000 0.270 170 G C -1.630 173.127 174.900 -0.239 0.000 1.352 170 G CA -0.556 44.481 45.100 -0.106 0.000 1.060 170 G HN 0.376 nan 8.290 nan 0.000 0.538 171 V N -0.554 119.200 119.914 -0.267 0.000 2.888 171 V HA 0.642 4.762 4.120 -0.000 0.000 0.309 171 V C -1.298 174.670 176.094 -0.210 0.000 1.114 171 V CA -1.144 60.912 62.300 -0.407 0.000 0.940 171 V CB 1.632 33.038 31.823 -0.696 0.000 1.021 171 V HN 0.609 nan 8.190 nan 0.000 0.426 172 F N 5.860 125.486 119.950 -0.540 0.000 2.384 172 F HA 0.364 4.891 4.527 -0.000 0.000 0.338 172 F C -1.186 174.196 175.800 -0.697 0.000 1.103 172 F CA -1.959 55.614 58.000 -0.713 0.000 1.157 172 F CB 1.840 40.410 39.000 -0.716 0.000 1.167 172 F HN 0.414 nan 8.300 nan 0.000 0.529 173 P HA -0.240 nan 4.420 nan 0.000 0.216 173 P C 1.006 178.126 177.300 -0.301 0.000 1.153 173 P CA 1.719 64.512 63.100 -0.511 0.000 0.858 173 P CB -0.008 31.312 31.700 -0.633 0.000 0.789 174 D N -1.350 118.914 120.400 -0.227 0.000 2.117 174 D HA -0.220 4.419 4.640 -0.000 0.000 0.197 174 D C 1.785 178.116 176.300 0.050 0.000 0.987 174 D CA 1.637 55.630 54.000 -0.010 0.000 0.829 174 D CB -1.569 39.319 40.800 0.147 0.000 0.961 174 D HN 0.352 nan 8.370 nan 0.000 0.460 175 H N -0.029 118.974 119.070 -0.113 0.000 2.353 175 H HA -0.033 4.522 4.556 -0.000 0.000 0.300 175 H C 2.343 177.593 175.328 -0.130 0.000 1.090 175 H CA 1.030 56.998 56.048 -0.133 0.000 1.327 175 H CB 0.376 30.023 29.762 -0.192 0.000 1.383 175 H HN 0.001 nan 8.280 nan 0.000 0.508 176 V N 1.188 121.054 119.914 -0.080 0.000 2.295 176 V HA -0.262 3.857 4.120 -0.000 0.000 0.246 176 V C 2.426 178.518 176.094 -0.004 0.000 1.049 176 V CA 1.763 63.984 62.300 -0.132 0.000 1.024 176 V CB -0.421 31.184 31.823 -0.365 0.000 0.648 176 V HN 0.356 nan 8.190 nan 0.000 0.447 177 I N 0.116 120.660 120.570 -0.044 0.000 2.179 177 I HA -0.228 3.941 4.170 -0.000 0.000 0.242 177 I C 2.290 178.436 176.117 0.049 0.000 1.088 177 I CA 1.621 62.908 61.300 -0.022 0.000 1.357 177 I CB -0.576 37.353 38.000 -0.119 0.000 1.051 177 I HN 0.309 nan 8.210 nan 0.000 0.409 178 D N 0.446 120.877 120.400 0.053 0.000 2.182 178 D HA -0.231 4.409 4.640 -0.000 0.000 0.201 178 D C 2.043 178.468 176.300 0.207 0.000 0.986 178 D CA 1.297 55.376 54.000 0.133 0.000 0.847 178 D CB -0.200 40.631 40.800 0.051 0.000 0.942 178 D HN 0.358 nan 8.370 nan 0.000 0.467 179 M N -0.709 118.987 119.600 0.160 0.000 2.098 179 M HA -0.128 4.352 4.480 -0.000 0.000 0.262 179 M C 2.105 178.512 176.300 0.180 0.000 1.072 179 M CA 1.095 56.489 55.300 0.158 0.000 1.133 179 M CB -0.237 32.448 32.600 0.142 0.000 1.344 179 M HN -0.055 nan 8.290 nan 0.000 0.414 180 F N 1.199 121.199 119.950 0.083 0.000 2.161 180 F HA -0.212 4.315 4.527 -0.000 0.000 0.300 180 F C 1.748 177.617 175.800 0.116 0.000 1.089 180 F CA 1.800 59.874 58.000 0.124 0.000 1.282 180 F CB -0.065 39.051 39.000 0.193 0.000 1.010 180 F HN 0.132 nan 8.300 nan 0.000 0.485 181 I N -0.343 120.377 120.570 0.250 0.000 2.368 181 I HA -0.179 3.990 4.170 -0.000 0.000 0.238 181 I C 1.444 177.643 176.117 0.136 0.000 1.076 181 I CA 1.081 62.490 61.300 0.182 0.000 1.397 181 I CB -0.530 37.416 38.000 -0.089 0.000 1.141 181 I HN -0.005 nan 8.210 nan 0.000 0.430 182 N N 0.708 119.472 118.700 0.106 0.000 2.463 182 N HA 0.063 4.803 4.740 -0.000 0.000 0.181 182 N C 1.168 176.630 175.510 -0.079 0.000 1.078 182 N CA 0.958 54.033 53.050 0.042 0.000 0.902 182 N CB 0.285 38.798 38.487 0.042 0.000 0.970 182 N HN 0.486 nan 8.380 nan 0.000 0.451 183 G N -0.618 108.174 108.800 -0.014 0.000 2.143 183 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.249 183 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.249 183 G C -0.360 174.517 174.900 -0.039 0.000 0.981 183 G CA -0.363 44.710 45.100 -0.044 0.000 0.665 183 G HN 0.402 nan 8.290 nan 0.000 0.528 184 Y N 1.636 121.930 120.300 -0.010 0.000 2.721 184 Y HA 0.177 4.727 4.550 -0.000 0.000 0.329 184 Y C 1.734 177.603 175.900 -0.052 0.000 1.211 184 Y CA -0.059 58.020 58.100 -0.035 0.000 1.512 184 Y CB 0.435 38.867 38.460 -0.047 0.000 1.249 184 Y HN 0.193 nan 8.280 nan 0.000 0.549 185 R N 4.861 125.424 120.500 0.105 0.000 2.404 185 R HA 0.105 4.445 4.340 -0.000 0.000 0.315 185 R C -0.611 175.678 176.300 -0.018 0.000 1.032 185 R CA -0.312 55.802 56.100 0.024 0.000 0.992 185 R CB 0.217 30.517 30.300 0.001 0.000 0.959 185 R HN 0.601 nan 8.270 nan 0.000 0.428 186 L N 2.517 123.721 121.223 -0.031 0.000 2.313 186 L HA 0.166 4.506 4.340 -0.000 0.000 0.282 186 L C -0.284 176.533 176.870 -0.087 0.000 1.092 186 L CA 0.177 54.961 54.840 -0.093 0.000 0.831 186 L CB 1.098 43.146 42.059 -0.017 0.000 1.159 186 L HN 0.569 nan 8.230 nan 0.000 0.442 187 S N 4.072 119.693 115.700 -0.132 0.000 2.521 187 S HA 0.432 4.901 4.470 -0.000 0.000 0.295 187 S C 0.635 175.171 174.600 -0.106 0.000 1.098 187 S CA -0.808 57.337 58.200 -0.092 0.000 0.999 187 S CB 1.473 64.633 63.200 -0.067 0.000 1.034 187 S HN 0.709 nan 8.310 nan 0.000 0.483 188 L N 3.512 124.683 121.223 -0.087 0.000 2.700 188 L HA 0.072 4.412 4.340 -0.000 0.000 0.240 188 L C 1.222 178.070 176.870 -0.037 0.000 1.162 188 L CA 0.574 55.346 54.840 -0.114 0.000 0.874 188 L CB -0.637 41.376 42.059 -0.077 0.000 1.001 188 L HN 0.638 nan 8.230 nan 0.000 0.447 189 T N -1.973 112.598 114.554 0.028 0.000 3.092 189 T HA 0.035 4.385 4.350 -0.000 0.000 0.258 189 T C 0.589 175.420 174.700 0.219 0.000 1.031 189 T CA -0.075 62.119 62.100 0.157 0.000 0.925 189 T CB -0.214 68.690 68.868 0.061 0.000 1.036 189 T HN 0.290 nan 8.240 nan 0.000 0.544 190 N N 1.310 120.085 118.700 0.126 0.000 2.476 190 N HA 0.130 4.870 4.740 -0.000 0.000 0.257 190 N C -0.903 174.707 175.510 0.167 0.000 0.970 190 N CA -0.387 52.743 53.050 0.134 0.000 0.938 190 N CB 0.509 38.962 38.487 -0.057 0.000 1.144 190 N HN 0.116 nan 8.380 nan 0.000 0.500 191 H N 1.997 121.060 119.070 -0.011 0.000 2.490 191 H HA 0.396 4.951 4.556 -0.000 0.000 0.285 191 H C 0.425 175.758 175.328 0.007 0.000 1.127 191 H CA -0.401 55.628 56.048 -0.032 0.000 0.993 191 H CB 0.784 30.517 29.762 -0.047 0.000 1.653 191 H HN 0.611 nan 8.280 nan 0.000 0.557 192 G N -0.461 108.435 108.800 0.159 0.000 2.687 192 G HA2 0.401 4.361 3.960 -0.000 0.000 0.291 192 G HA3 0.401 4.361 3.960 -0.000 0.000 0.291 192 G C -2.895 172.106 174.900 0.168 0.000 1.420 192 G CA -1.879 43.290 45.100 0.115 0.000 0.796 192 G HN -0.166 nan 8.290 nan 0.000 0.485 193 P HA 0.139 nan 4.420 nan 0.000 0.267 193 P C 0.252 177.564 177.300 0.020 0.000 1.195 193 P CA 0.286 63.426 63.100 0.066 0.000 0.773 193 P CB 0.281 31.960 31.700 -0.036 0.000 0.837 194 T N 4.305 118.823 114.554 -0.060 0.000 2.829 194 T HA 0.138 4.488 4.350 -0.000 0.000 0.293 194 T C -2.061 172.455 174.700 -0.306 0.000 0.970 194 T CA -0.533 61.392 62.100 -0.291 0.000 1.168 194 T CB -0.600 67.977 68.868 -0.485 0.000 0.911 194 T HN 0.280 nan 8.240 nan 0.000 0.535 195 P HA 0.127 nan 4.420 nan 0.000 0.266 195 P C -0.420 176.784 177.300 -0.160 0.000 1.215 195 P CA -0.265 62.748 63.100 -0.145 0.000 0.763 195 P CB 0.333 31.989 31.700 -0.074 0.000 0.806 196 V N 5.315 125.179 119.914 -0.083 0.000 2.055 196 V HA 0.056 4.176 4.120 -0.000 0.000 0.248 196 V C 0.828 177.000 176.094 0.130 0.000 1.476 196 V CA 0.366 62.691 62.300 0.042 0.000 1.417 196 V CB -1.775 30.071 31.823 0.038 0.000 1.465 196 V HN 0.563 nan 8.190 nan 0.000 0.502 197 K N 1.260 121.784 120.400 0.206 0.000 2.444 197 K HA 0.714 5.034 4.320 -0.000 0.000 0.252 197 K C -0.609 176.081 176.600 0.151 0.000 0.993 197 K CA -1.028 55.343 56.287 0.139 0.000 0.847 197 K CB 2.286 34.837 32.500 0.085 0.000 1.340 197 K HN 0.226 nan 8.250 nan 0.000 0.446 198 E N -0.196 120.044 120.200 0.067 0.000 2.392 198 E HA 0.441 4.791 4.350 -0.000 0.000 0.259 198 E C -0.085 176.522 176.600 0.013 0.000 1.108 198 E CA -0.128 56.282 56.400 0.016 0.000 0.916 198 E CB 1.208 30.910 29.700 0.004 0.000 0.989 198 E HN 0.766 nan 8.360 nan 0.000 0.432 199 G N 0.253 109.037 108.800 -0.027 0.000 2.356 199 G HA2 0.225 4.185 3.960 -0.000 0.000 0.294 199 G HA3 0.225 4.185 3.960 -0.000 0.000 0.294 199 G C -0.885 173.987 174.900 -0.047 0.000 1.423 199 G CA -0.587 44.502 45.100 -0.019 0.000 0.806 199 G HN 0.504 nan 8.290 nan 0.000 0.527 200 S N -0.465 115.215 115.700 -0.034 0.000 2.600 200 S HA 0.496 4.966 4.470 -0.000 0.000 0.265 200 S C 0.316 174.882 174.600 -0.056 0.000 1.325 200 S CA -0.336 57.839 58.200 -0.042 0.000 1.002 200 S CB 1.525 64.707 63.200 -0.030 0.000 0.921 200 S HN 0.769 nan 8.310 nan 0.000 0.554 201 K N 0.360 120.725 120.400 -0.059 0.000 2.185 201 K HA 0.067 4.387 4.320 -0.000 0.000 0.271 201 K C -0.599 175.969 176.600 -0.052 0.000 1.013 201 K CA -0.480 55.768 56.287 -0.065 0.000 0.943 201 K CB 0.491 32.954 32.500 -0.063 0.000 0.998 201 K HN 0.719 nan 8.250 nan 0.000 0.468 202 D N 4.558 124.932 120.400 -0.045 0.000 2.343 202 D HA 0.083 4.723 4.640 -0.000 0.000 0.255 202 D C -1.797 174.470 176.300 -0.055 0.000 1.187 202 D CA -2.019 51.956 54.000 -0.042 0.000 0.875 202 D CB 1.536 42.326 40.800 -0.017 0.000 1.136 202 D HN 0.299 nan 8.370 nan 0.000 0.469 203 P HA -0.113 nan 4.420 nan 0.000 0.218 203 P C 0.852 178.111 177.300 -0.068 0.000 1.146 203 P CA 1.102 64.147 63.100 -0.091 0.000 0.813 203 P CB 0.225 31.834 31.700 -0.151 0.000 0.778 204 R N -1.461 119.005 120.500 -0.058 0.000 2.307 204 R HA 0.241 4.581 4.340 -0.000 0.000 0.199 204 R C 1.391 177.736 176.300 0.075 0.000 1.000 204 R CA 0.600 56.710 56.100 0.017 0.000 1.023 204 R CB -0.092 30.145 30.300 -0.106 0.000 0.908 204 R HN 0.271 nan 8.270 nan 0.000 0.473 205 G N -2.054 106.740 108.800 -0.010 0.000 2.894 205 G HA2 0.381 4.341 3.960 -0.000 0.000 0.164 205 G HA3 0.381 4.341 3.960 -0.000 0.000 0.164 205 G C -0.065 174.759 174.900 -0.126 0.000 1.180 205 G CA -0.095 44.956 45.100 -0.080 0.000 0.997 205 G HN 0.035 nan 8.290 nan 0.000 0.572 206 G N -0.364 108.364 108.800 -0.120 0.000 2.160 206 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.251 206 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.251 206 G C 1.284 176.100 174.900 -0.141 0.000 1.008 206 G CA 0.765 45.809 45.100 -0.093 0.000 0.724 206 G HN 0.779 nan 8.290 nan 0.000 0.514 207 I N -1.070 119.309 120.570 -0.317 0.000 2.145 207 I HA -0.182 3.988 4.170 -0.000 0.000 0.244 207 I C 1.917 177.777 176.117 -0.429 0.000 1.075 207 I CA 1.725 62.734 61.300 -0.485 0.000 1.332 207 I CB -0.284 37.161 38.000 -0.924 0.000 1.033 207 I HN 0.242 nan 8.210 nan 0.000 0.410 208 F N 1.001 120.956 119.950 0.008 0.000 2.730 208 F HA 0.069 4.596 4.527 -0.000 0.000 0.295 208 F C 1.454 177.285 175.800 0.053 0.000 1.143 208 F CA -0.619 57.291 58.000 -0.149 0.000 1.367 208 F CB -0.555 38.409 39.000 -0.061 0.000 0.970 208 F HN 0.148 nan 8.300 nan 0.000 0.514 209 D N 0.233 120.726 120.400 0.155 0.000 2.392 209 D HA -0.100 4.540 4.640 -0.000 0.000 0.228 209 D C 1.803 178.131 176.300 0.046 0.000 1.003 209 D CA 0.790 54.841 54.000 0.084 0.000 0.917 209 D CB -0.118 40.678 40.800 -0.005 0.000 0.890 209 D HN 0.264 nan 8.370 nan 0.000 0.532 210 A N 0.265 123.143 122.820 0.097 0.000 1.929 210 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 210 A C 2.349 179.929 177.584 -0.008 0.000 1.176 210 A CA 1.281 53.306 52.037 -0.020 0.000 0.628 210 A CB -0.334 18.451 19.000 -0.360 0.000 0.816 210 A HN 0.209 nan 8.150 nan 0.000 0.444 211 V N -1.861 118.033 119.914 -0.034 0.000 2.521 211 V HA 0.099 4.219 4.120 -0.000 0.000 0.239 211 V C 0.440 176.224 176.094 -0.516 0.000 1.053 211 V CA 0.498 62.582 62.300 -0.360 0.000 1.073 211 V CB -0.552 30.822 31.823 -0.748 0.000 0.746 211 V HN 0.457 nan 8.190 nan 0.000 0.476 212 F N 2.629 122.536 119.950 -0.071 0.000 2.451 212 F HA 0.353 4.880 4.527 -0.000 0.000 0.356 212 F C 1.156 176.922 175.800 -0.057 0.000 1.178 212 F CA -0.510 57.449 58.000 -0.068 0.000 1.210 212 F CB -0.303 38.653 39.000 -0.074 0.000 1.504 212 F HN 0.105 nan 8.300 nan 0.000 0.598 213 T N -0.061 114.511 114.554 0.030 0.000 2.754 213 T HA 0.460 4.810 4.350 -0.000 0.000 0.286 213 T C 0.274 174.904 174.700 -0.117 0.000 0.997 213 T CA -0.991 61.083 62.100 -0.043 0.000 0.982 213 T CB 0.882 69.727 68.868 -0.039 0.000 1.027 213 T HN 0.466 nan 8.240 nan 0.000 0.529 214 R N -0.071 120.284 120.500 -0.242 0.000 2.294 214 R HA 0.534 4.874 4.340 -0.000 0.000 0.319 214 R C 0.967 177.214 176.300 -0.087 0.000 0.984 214 R CA -0.078 55.745 56.100 -0.463 0.000 0.861 214 R CB 1.303 31.184 30.300 -0.698 0.000 1.104 214 R HN 1.153 nan 8.270 nan 0.000 0.451 215 G N 1.936 110.828 108.800 0.152 0.000 2.132 215 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.228 215 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.228 215 G C -0.528 174.435 174.900 0.105 0.000 1.000 215 G CA -0.026 45.163 45.100 0.149 0.000 0.693 215 G HN 0.624 nan 8.290 nan 0.000 0.515 216 D N 0.125 120.599 120.400 0.122 0.000 2.375 216 D HA 0.370 5.009 4.640 -0.000 0.000 0.259 216 D C 1.555 177.922 176.300 0.111 0.000 1.235 216 D CA -0.599 53.456 54.000 0.090 0.000 0.924 216 D CB 0.628 41.466 40.800 0.063 0.000 1.143 216 D HN 0.016 nan 8.370 nan 0.000 0.529 217 Q N 0.707 120.563 119.800 0.093 0.000 2.224 217 Q HA -0.196 4.144 4.340 -0.000 0.000 0.213 217 Q C 1.650 177.703 176.000 0.089 0.000 0.998 217 Q CA 1.714 57.567 55.803 0.083 0.000 0.895 217 Q CB -0.209 28.564 28.738 0.058 0.000 0.926 217 Q HN 0.575 nan 8.270 nan 0.000 0.417 218 S N -0.886 114.866 115.700 0.086 0.000 2.561 218 S HA 0.005 4.474 4.470 -0.000 0.000 0.225 218 S C 1.357 176.034 174.600 0.127 0.000 0.977 218 S CA 0.561 58.816 58.200 0.092 0.000 0.926 218 S CB 0.194 63.437 63.200 0.072 0.000 0.769 218 S HN 0.066 nan 8.310 nan 0.000 0.533 219 K N 0.318 120.807 120.400 0.149 0.000 2.358 219 K HA 0.449 4.769 4.320 -0.000 0.000 0.197 219 K C -0.186 176.560 176.600 0.244 0.000 1.025 219 K CA -0.258 56.171 56.287 0.237 0.000 1.104 219 K CB 0.038 32.652 32.500 0.191 0.000 0.855 219 K HN 0.340 nan 8.250 nan 0.000 0.531 220 L N 1.368 122.696 121.223 0.176 0.000 2.313 220 L HA 0.196 4.535 4.340 -0.000 0.000 0.282 220 L C 0.183 177.102 176.870 0.081 0.000 1.092 220 L CA 0.447 55.369 54.840 0.136 0.000 0.831 220 L CB 0.409 42.526 42.059 0.097 0.000 1.159 220 L HN 0.131 nan 8.230 nan 0.000 0.442 221 L N 3.953 125.190 121.223 0.023 0.000 2.693 221 L HA 0.223 4.563 4.340 -0.000 0.000 0.235 221 L C 0.580 177.460 176.870 0.017 0.000 1.127 221 L CA 0.091 54.937 54.840 0.009 0.000 0.914 221 L CB -0.349 41.654 42.059 -0.093 0.000 1.193 221 L HN 0.765 nan 8.230 nan 0.000 0.502 222 T N -2.477 112.081 114.554 0.006 0.000 2.927 222 T HA 0.750 5.100 4.350 -0.000 0.000 0.286 222 T C -0.132 174.571 174.700 0.005 0.000 1.040 222 T CA -0.512 61.593 62.100 0.009 0.000 1.010 222 T CB 2.392 71.259 68.868 -0.002 0.000 1.177 222 T HN 0.092 nan 8.240 nan 0.000 0.546 223 S N -0.257 115.443 115.700 -0.000 0.000 2.578 223 S HA 0.691 5.161 4.470 -0.000 0.000 0.272 223 S C -1.258 173.247 174.600 -0.157 0.000 1.145 223 S CA -1.317 56.829 58.200 -0.091 0.000 0.835 223 S CB 1.503 64.669 63.200 -0.058 0.000 1.104 223 S HN 1.311 nan 8.310 nan 0.000 0.458 224 R N 0.948 121.220 120.500 -0.381 0.000 2.750 224 R HA 0.769 5.109 4.340 -0.000 0.000 0.281 224 R C -1.419 174.390 176.300 -0.819 0.000 0.972 224 R CA -0.905 54.858 56.100 -0.560 0.000 0.912 224 R CB 1.337 31.403 30.300 -0.389 0.000 1.187 224 R HN 0.788 nan 8.270 nan 0.000 0.464 225 H N 0.567 119.257 119.070 -0.634 0.000 2.759 225 H HA 0.196 4.752 4.556 -0.000 0.000 0.354 225 H C -1.311 173.630 175.328 -0.645 0.000 1.074 225 H CA -0.863 54.874 56.048 -0.519 0.000 1.226 225 H CB 2.493 31.964 29.762 -0.485 0.000 1.648 225 H HN 0.649 nan 8.280 nan 0.000 0.529 226 D N 2.110 122.353 120.400 -0.262 0.000 2.277 226 D HA 0.120 4.760 4.640 -0.000 0.000 0.249 226 D C 0.063 176.375 176.300 0.020 0.000 1.134 226 D CA -0.102 53.786 54.000 -0.187 0.000 0.863 226 D CB 0.467 41.220 40.800 -0.079 0.000 1.143 226 D HN 0.490 nan 8.370 nan 0.000 0.458 227 F N 1.985 121.887 119.950 -0.079 0.000 2.682 227 F HA 0.116 4.642 4.527 -0.000 0.000 0.308 227 F C 2.210 177.986 175.800 -0.040 0.000 1.093 227 F CA -0.626 57.338 58.000 -0.060 0.000 1.244 227 F CB 0.659 39.617 39.000 -0.070 0.000 1.052 227 F HN 0.316 nan 8.300 nan 0.000 0.573 228 K N 1.466 121.953 120.400 0.145 0.000 2.059 228 K HA -0.224 4.096 4.320 -0.000 0.000 0.212 228 K C 0.942 177.575 176.600 0.056 0.000 1.050 228 K CA 1.931 58.267 56.287 0.082 0.000 0.927 228 K CB 0.007 32.537 32.500 0.050 0.000 0.714 228 K HN 0.318 nan 8.250 nan 0.000 0.447 229 E N -0.094 120.137 120.200 0.052 0.000 2.501 229 E HA 0.042 4.392 4.350 -0.000 0.000 0.200 229 E C -0.586 176.024 176.600 0.015 0.000 1.016 229 E CA -0.180 56.236 56.400 0.027 0.000 0.921 229 E CB 0.715 30.428 29.700 0.022 0.000 1.034 229 E HN 0.074 nan 8.360 nan 0.000 0.468 230 K N 2.071 122.482 120.400 0.019 0.000 2.118 230 K HA 0.175 4.495 4.320 -0.000 0.000 0.264 230 K C 0.205 176.759 176.600 -0.077 0.000 1.000 230 K CA -0.479 55.794 56.287 -0.024 0.000 0.929 230 K CB 0.734 33.219 32.500 -0.026 0.000 1.021 230 K HN 0.088 nan 8.250 nan 0.000 0.463 231 N N 0.229 118.880 118.700 -0.081 0.000 2.448 231 N HA 0.065 4.804 4.740 -0.000 0.000 0.274 231 N C 0.808 176.238 175.510 -0.134 0.000 1.239 231 N CA -0.631 52.365 53.050 -0.089 0.000 0.982 231 N CB 0.197 38.648 38.487 -0.059 0.000 1.199 231 N HN 0.366 nan 8.380 nan 0.000 0.576 232 L N -0.577 120.576 121.223 -0.117 0.000 2.131 232 L HA -0.037 4.302 4.340 -0.000 0.000 0.210 232 L C 2.124 178.924 176.870 -0.116 0.000 1.092 232 L CA 1.786 56.546 54.840 -0.134 0.000 0.759 232 L CB -0.664 41.335 42.059 -0.100 0.000 0.903 232 L HN 0.811 nan 8.230 nan 0.000 0.435 233 K N -0.464 119.888 120.400 -0.079 0.000 2.025 233 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 233 K C 1.904 178.466 176.600 -0.063 0.000 1.049 233 K CA 1.738 57.994 56.287 -0.052 0.000 0.933 233 K CB -0.118 32.361 32.500 -0.034 0.000 0.714 233 K HN 0.482 nan 8.250 nan 0.000 0.438 234 E N 0.563 120.714 120.200 -0.081 0.000 2.058 234 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 234 E C 2.115 178.632 176.600 -0.138 0.000 0.997 234 E CA 1.562 57.915 56.400 -0.079 0.000 0.801 234 E CB -0.164 29.499 29.700 -0.062 0.000 0.746 234 E HN 0.354 nan 8.360 nan 0.000 0.450 235 I N 0.953 121.347 120.570 -0.295 0.000 2.252 235 I HA -0.246 3.923 4.170 -0.000 0.000 0.245 235 I C 2.439 178.395 176.117 -0.267 0.000 1.102 235 I CA 0.775 61.735 61.300 -0.567 0.000 1.385 235 I CB -0.149 37.329 38.000 -0.870 0.000 1.064 235 I HN -0.001 nan 8.210 nan 0.000 0.414 236 S N 0.468 116.082 115.700 -0.143 0.000 2.356 236 S HA -0.195 4.275 4.470 -0.000 0.000 0.223 236 S C 1.609 176.287 174.600 0.131 0.000 1.032 236 S CA 1.518 59.735 58.200 0.028 0.000 1.005 236 S CB -0.327 62.914 63.200 0.068 0.000 0.867 236 S HN 0.421 nan 8.310 nan 0.000 0.449 237 D N 1.246 121.669 120.400 0.039 0.000 2.092 237 D HA -0.081 4.559 4.640 -0.000 0.000 0.193 237 D C 1.935 178.238 176.300 0.006 0.000 0.994 237 D CA 0.665 54.674 54.000 0.014 0.000 0.828 237 D CB -0.595 40.197 40.800 -0.012 0.000 0.963 237 D HN 0.198 nan 8.370 nan 0.000 0.450 238 L N 0.836 122.058 121.223 -0.001 0.000 1.989 238 L HA -0.133 4.207 4.340 -0.000 0.000 0.211 238 L C 2.204 179.076 176.870 0.003 0.000 1.071 238 L CA 1.454 56.282 54.840 -0.020 0.000 0.749 238 L CB -0.501 41.565 42.059 0.012 0.000 0.890 238 L HN 0.026 nan 8.230 nan 0.000 0.431 239 I N -0.602 120.009 120.570 0.068 0.000 2.208 239 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 239 I C 2.583 178.772 176.117 0.120 0.000 1.097 239 I CA 1.620 62.975 61.300 0.091 0.000 1.363 239 I CB -0.409 37.646 38.000 0.092 0.000 1.051 239 I HN 0.349 nan 8.210 nan 0.000 0.413 240 K N 1.425 121.918 120.400 0.155 0.000 2.026 240 K HA -0.248 4.072 4.320 -0.000 0.000 0.208 240 K C 2.264 178.839 176.600 -0.041 0.000 1.048 240 K CA 1.556 57.849 56.287 0.010 0.000 0.929 240 K CB -0.053 32.294 32.500 -0.255 0.000 0.713 240 K HN 0.117 nan 8.250 nan 0.000 0.439 241 K N 0.512 120.891 120.400 -0.034 0.000 2.032 241 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 241 K C 1.749 178.342 176.600 -0.011 0.000 1.048 241 K CA 1.717 57.986 56.287 -0.030 0.000 0.927 241 K CB 0.008 32.488 32.500 -0.033 0.000 0.712 241 K HN 0.106 nan 8.250 nan 0.000 0.441 242 E N 0.990 121.180 120.200 -0.018 0.000 2.077 242 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 242 E C 2.206 178.813 176.600 0.012 0.000 0.989 242 E CA 1.027 57.420 56.400 -0.011 0.000 0.800 242 E CB -0.254 29.419 29.700 -0.045 0.000 0.746 242 E HN 0.397 nan 8.360 nan 0.000 0.452 243 L N 0.971 122.204 121.223 0.017 0.000 2.027 243 L HA -0.154 4.186 4.340 -0.000 0.000 0.206 243 L C 2.762 179.671 176.870 0.064 0.000 1.074 243 L CA 1.790 56.653 54.840 0.038 0.000 0.745 243 L CB -0.849 41.242 42.059 0.053 0.000 0.898 243 L HN 0.232 nan 8.230 nan 0.000 0.433 244 T N -3.233 111.344 114.554 0.038 0.000 2.833 244 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 244 T C 1.405 176.146 174.700 0.069 0.000 1.054 244 T CA 1.001 63.128 62.100 0.044 0.000 1.135 244 T CB -0.396 68.471 68.868 -0.001 0.000 0.869 244 T HN 0.374 nan 8.240 nan 0.000 0.466 245 E N 1.359 121.599 120.200 0.066 0.000 2.526 245 E HA 0.257 4.607 4.350 -0.000 0.000 0.198 245 E C 1.332 178.013 176.600 0.135 0.000 1.091 245 E CA 0.075 56.528 56.400 0.087 0.000 0.880 245 E CB -0.571 29.173 29.700 0.073 0.000 0.873 245 E HN 0.740 nan 8.360 nan 0.000 0.527 246 G N 2.063 110.957 108.800 0.157 0.000 2.176 246 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.252 246 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.252 246 G C -0.096 174.993 174.900 0.315 0.000 1.024 246 G CA 0.368 45.617 45.100 0.248 0.000 0.755 246 G HN 0.201 nan 8.290 nan 0.000 0.507 247 K N -0.188 120.309 120.400 0.161 0.000 2.123 247 K HA 0.791 5.111 4.320 -0.000 0.000 0.248 247 K C 0.513 176.956 176.600 -0.263 0.000 0.969 247 K CA -0.162 56.169 56.287 0.073 0.000 0.882 247 K CB 1.625 34.159 32.500 0.057 0.000 1.080 247 K HN 0.486 nan 8.250 nan 0.000 0.441 248 A N 1.646 124.121 122.820 -0.576 0.000 2.304 248 A HA 0.588 4.908 4.320 -0.000 0.000 0.301 248 A C -1.082 176.259 177.584 -0.405 0.000 1.132 248 A CA -0.542 51.020 52.037 -0.792 0.000 0.819 248 A CB 0.195 18.554 19.000 -1.068 0.000 1.094 248 A HN 0.418 nan 8.150 nan 0.000 0.492 249 L N 1.062 122.033 121.223 -0.420 0.000 2.381 249 L HA 0.709 5.049 4.340 -0.000 0.000 0.268 249 L C 0.602 177.275 176.870 -0.328 0.000 0.997 249 L CA 0.042 54.709 54.840 -0.289 0.000 0.818 249 L CB 2.059 43.989 42.059 -0.215 0.000 1.310 249 L HN 0.837 nan 8.230 nan 0.000 0.416 250 G N 1.714 110.410 108.800 -0.174 0.000 2.452 250 G HA2 0.692 4.652 3.960 -0.000 0.000 0.324 250 G HA3 0.692 4.652 3.960 -0.000 0.000 0.324 250 G C -1.991 172.905 174.900 -0.006 0.000 1.214 250 G CA -0.420 44.590 45.100 -0.151 0.000 0.947 250 G HN 0.488 nan 8.290 nan 0.000 0.478 251 L N 1.805 122.996 121.223 -0.053 0.000 2.410 251 L HA 0.754 5.094 4.340 -0.000 0.000 0.270 251 L C 0.088 176.949 176.870 -0.015 0.000 0.983 251 L CA -0.492 54.348 54.840 -0.001 0.000 0.822 251 L CB 2.323 44.392 42.059 0.018 0.000 1.285 251 L HN 0.646 nan 8.230 nan 0.000 0.409 252 S N 1.992 117.690 115.700 -0.003 0.000 2.549 252 S HA 0.927 5.397 4.470 -0.000 0.000 0.297 252 S C -0.738 173.871 174.600 0.015 0.000 1.115 252 S CA -0.447 57.689 58.200 -0.106 0.000 1.059 252 S CB 1.424 64.539 63.200 -0.142 0.000 1.046 252 S HN 0.951 nan 8.310 nan 0.000 0.506 253 H N -2.125 116.945 119.070 0.001 0.000 3.017 253 H HA 0.668 5.224 4.556 -0.000 0.000 0.346 253 H C -0.295 175.092 175.328 0.098 0.000 1.286 253 H CA -0.632 55.452 56.048 0.059 0.000 1.120 253 H CB 0.096 29.908 29.762 0.083 0.000 1.860 253 H HN 0.729 nan 8.280 nan 0.000 0.542 254 T N -0.761 113.974 114.554 0.302 0.000 2.903 254 T HA 0.266 4.616 4.350 -0.000 0.000 0.314 254 T C -0.444 174.519 174.700 0.439 0.000 1.078 254 T CA -0.015 62.241 62.100 0.259 0.000 1.114 254 T CB 0.364 69.339 68.868 0.178 0.000 0.987 254 T HN 0.670 nan 8.240 nan 0.000 0.548 255 Y N -0.354 120.022 120.300 0.127 0.000 2.624 255 Y HA 0.458 5.008 4.550 -0.000 0.000 0.334 255 Y C -0.304 175.629 175.900 0.055 0.000 1.155 255 Y CA -1.341 56.824 58.100 0.108 0.000 1.046 255 Y CB 1.529 40.037 38.460 0.080 0.000 1.316 255 Y HN 0.866 nan 8.280 nan 0.000 0.457 256 A N 3.619 126.292 122.820 -0.245 0.000 3.033 256 A HA 0.218 4.538 4.320 -0.000 0.000 0.250 256 A C -0.809 176.684 177.584 -0.151 0.000 1.633 256 A CA -0.030 51.889 52.037 -0.198 0.000 1.290 256 A CB -1.660 17.183 19.000 -0.263 0.000 1.048 256 A HN 0.529 nan 8.150 nan 0.000 0.648 257 N N -1.662 117.055 118.700 0.028 0.000 2.469 257 N HA 0.207 4.947 4.740 -0.000 0.000 0.286 257 N C 0.531 176.097 175.510 0.093 0.000 1.275 257 N CA -0.373 52.738 53.050 0.101 0.000 0.790 257 N CB 1.040 39.689 38.487 0.270 0.000 1.446 257 N HN 0.024 nan 8.380 nan 0.000 0.501 258 V N 0.130 120.095 119.914 0.085 0.000 2.527 258 V HA -0.189 3.930 4.120 -0.000 0.000 0.255 258 V C 2.013 178.146 176.094 0.065 0.000 1.081 258 V CA 2.161 64.491 62.300 0.050 0.000 1.092 258 V CB -0.500 31.344 31.823 0.035 0.000 0.673 258 V HN 0.795 nan 8.190 nan 0.000 0.470 259 R N -0.778 119.784 120.500 0.103 0.000 2.300 259 R HA 0.271 4.611 4.340 -0.000 0.000 0.199 259 R C 0.898 177.262 176.300 0.108 0.000 0.920 259 R CA 0.377 56.538 56.100 0.102 0.000 1.046 259 R CB -0.016 30.352 30.300 0.115 0.000 0.984 259 R HN 0.592 nan 8.270 nan 0.000 0.493 260 I N 1.612 122.256 120.570 0.122 0.000 6.532 260 I HA -0.365 3.804 4.170 -0.000 0.000 0.126 260 I C -0.825 175.376 176.117 0.140 0.000 1.811 260 I CA 0.619 61.997 61.300 0.130 0.000 2.115 260 I CB -1.406 36.647 38.000 0.089 0.000 3.474 260 I HN 0.320 nan 8.210 nan 0.000 0.192 261 N N 1.241 120.031 118.700 0.151 0.000 2.537 261 N HA 0.356 5.095 4.740 -0.000 0.000 0.281 261 N C -1.429 174.088 175.510 0.012 0.000 1.097 261 N CA -0.551 52.537 53.050 0.064 0.000 0.964 261 N CB 1.557 40.083 38.487 0.065 0.000 1.588 261 N HN 0.293 nan 8.380 nan 0.000 0.511 262 H N 1.541 120.387 119.070 -0.374 0.000 2.717 262 H HA 0.656 5.212 4.556 -0.000 0.000 0.366 262 H C -1.382 173.552 175.328 -0.657 0.000 1.132 262 H CA -0.361 55.307 56.048 -0.635 0.000 1.180 262 H CB 1.524 30.512 29.762 -1.291 0.000 1.678 262 H HN 0.119 nan 8.280 nan 0.000 0.537 263 V N 6.680 126.024 119.914 -0.949 0.000 2.555 263 V HA 0.451 4.571 4.120 -0.000 0.000 0.302 263 V C 0.181 175.852 176.094 -0.705 0.000 1.038 263 V CA -0.603 61.279 62.300 -0.697 0.000 0.887 263 V CB 1.153 32.633 31.823 -0.572 0.000 0.991 263 V HN 0.773 nan 8.190 nan 0.000 0.434 264 I N 0.955 121.281 120.570 -0.405 0.000 3.264 264 I HA 0.709 4.878 4.170 -0.000 0.000 0.315 264 I C -0.997 174.964 176.117 -0.260 0.000 1.154 264 I CA -1.137 60.002 61.300 -0.268 0.000 0.962 264 I CB 2.692 40.640 38.000 -0.087 0.000 1.265 264 I HN 0.432 nan 8.210 nan 0.000 0.463 265 N N 1.957 120.491 118.700 -0.276 0.000 2.438 265 N HA 0.548 5.288 4.740 -0.000 0.000 0.282 265 N C -1.175 173.973 175.510 -0.604 0.000 1.037 265 N CA -0.447 52.283 53.050 -0.533 0.000 0.942 265 N CB 2.030 40.094 38.487 -0.706 0.000 1.136 265 N HN 0.537 nan 8.380 nan 0.000 0.481 266 L N 2.935 123.789 121.223 -0.615 0.000 2.283 266 L HA 0.368 4.708 4.340 -0.000 0.000 0.281 266 L C -0.435 176.159 176.870 -0.460 0.000 1.033 266 L CA -0.466 54.123 54.840 -0.418 0.000 0.848 266 L CB 0.421 42.332 42.059 -0.247 0.000 1.226 266 L HN 0.782 nan 8.230 nan 0.000 0.429 267 W N 3.603 124.844 121.300 -0.098 0.000 2.539 267 W HA 0.287 4.946 4.660 -0.000 0.000 0.281 267 W C 1.179 177.547 176.519 -0.253 0.000 1.220 267 W CA 0.254 57.568 57.345 -0.051 0.000 1.332 267 W CB 0.289 29.815 29.460 0.110 0.000 1.095 267 W HN 0.552 nan 8.180 nan 0.000 0.571 268 G N -0.796 107.759 108.800 -0.408 0.000 2.690 268 G HA2 0.697 4.657 3.960 -0.000 0.000 0.291 268 G HA3 0.697 4.657 3.960 -0.000 0.000 0.291 268 G C -1.980 172.619 174.900 -0.502 0.000 1.403 268 G CA -0.427 44.038 45.100 -1.059 0.000 0.864 268 G HN 0.128 nan 8.290 nan 0.000 0.480 269 A N 0.576 123.144 122.820 -0.420 0.000 2.520 269 A HA 0.713 5.033 4.320 -0.000 0.000 0.298 269 A C -1.750 175.709 177.584 -0.209 0.000 1.051 269 A CA -0.659 51.196 52.037 -0.303 0.000 0.690 269 A CB 1.941 20.708 19.000 -0.389 0.000 1.281 269 A HN 0.450 nan 8.150 nan 0.000 0.402 270 D N 0.995 121.229 120.400 -0.277 0.000 2.193 270 D HA 0.695 5.335 4.640 -0.000 0.000 0.244 270 D C -1.041 175.056 176.300 -0.338 0.000 1.064 270 D CA 0.571 54.508 54.000 -0.105 0.000 0.845 270 D CB 0.999 41.777 40.800 -0.037 0.000 1.148 270 D HN 0.262 nan 8.370 nan 0.000 0.464 271 F N 0.804 120.739 119.950 -0.024 0.000 2.561 271 F HA 0.251 4.777 4.527 -0.000 0.000 0.321 271 F C 0.639 176.428 175.800 -0.018 0.000 1.065 271 F CA -1.117 56.865 58.000 -0.030 0.000 0.934 271 F CB 1.288 40.270 39.000 -0.030 0.000 1.215 271 F HN 0.134 nan 8.300 nan 0.000 0.471 272 D N -1.125 119.370 120.400 0.159 0.000 2.466 272 D HA 0.225 4.865 4.640 -0.000 0.000 0.262 272 D C 1.119 177.469 176.300 0.083 0.000 1.177 272 D CA -0.276 53.776 54.000 0.087 0.000 1.035 272 D CB 0.510 41.336 40.800 0.042 0.000 1.105 272 D HN 0.435 nan 8.370 nan 0.000 0.551 273 S N -0.094 115.636 115.700 0.049 0.000 2.423 273 S HA -0.275 4.195 4.470 -0.000 0.000 0.238 273 S C 1.029 175.644 174.600 0.026 0.000 1.028 273 S CA 1.058 59.278 58.200 0.033 0.000 1.000 273 S CB -0.671 62.541 63.200 0.021 0.000 0.797 273 S HN 0.545 nan 8.310 nan 0.000 0.487 274 N N 1.209 119.928 118.700 0.031 0.000 2.336 274 N HA 0.226 4.965 4.740 -0.000 0.000 0.189 274 N C 1.211 176.741 175.510 0.033 0.000 1.113 274 N CA 0.742 53.805 53.050 0.022 0.000 0.858 274 N CB 0.459 38.955 38.487 0.015 0.000 0.970 274 N HN 0.711 nan 8.380 nan 0.000 0.471 275 G N 0.909 109.749 108.800 0.066 0.000 2.141 275 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.242 275 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.242 275 G C -0.318 174.720 174.900 0.230 0.000 0.982 275 G CA -0.433 44.726 45.100 0.098 0.000 0.662 275 G HN 0.249 nan 8.290 nan 0.000 0.527 276 N N 0.253 119.050 118.700 0.162 0.000 2.438 276 N HA 0.501 5.241 4.740 -0.000 0.000 0.282 276 N C 0.279 175.801 175.510 0.020 0.000 1.037 276 N CA -0.634 52.474 53.050 0.096 0.000 0.942 276 N CB 1.628 40.126 38.487 0.018 0.000 1.136 276 N HN 0.151 nan 8.380 nan 0.000 0.481 277 L N 2.293 123.439 121.223 -0.128 0.000 2.543 277 L HA -0.063 4.277 4.340 -0.000 0.000 0.285 277 L C 1.390 178.115 176.870 -0.241 0.000 1.236 277 L CA 1.114 55.720 54.840 -0.390 0.000 0.871 277 L CB 0.382 42.201 42.059 -0.401 0.000 1.121 277 L HN 0.484 nan 8.230 nan 0.000 0.501 278 K N 2.566 122.804 120.400 -0.270 0.000 2.511 278 K HA 0.513 4.833 4.320 -0.000 0.000 0.209 278 K C -0.479 176.003 176.600 -0.197 0.000 1.301 278 K CA 0.630 56.822 56.287 -0.158 0.000 0.967 278 K CB 0.977 33.417 32.500 -0.099 0.000 1.109 278 K HN 0.624 nan 8.250 nan 0.000 0.561 279 A N 1.171 123.804 122.820 -0.312 0.000 2.608 279 A HA 0.694 5.013 4.320 -0.000 0.000 0.292 279 A C -1.380 175.913 177.584 -0.485 0.000 1.066 279 A CA -0.852 50.944 52.037 -0.402 0.000 0.676 279 A CB 1.009 19.703 19.000 -0.510 0.000 1.277 279 A HN 0.135 nan 8.150 nan 0.000 0.413 280 I N -2.466 117.773 120.570 -0.552 0.000 2.969 280 I HA 0.823 4.992 4.170 -0.000 0.000 0.307 280 I C -1.691 173.976 176.117 -0.750 0.000 1.149 280 I CA -1.075 59.920 61.300 -0.507 0.000 1.008 280 I CB 2.156 39.980 38.000 -0.293 0.000 1.232 280 I HN 0.563 nan 8.210 nan 0.000 0.435 281 Y N 3.565 123.692 120.300 -0.289 0.000 2.331 281 Y HA 0.712 5.262 4.550 -0.000 0.000 0.334 281 Y C 0.045 175.890 175.900 -0.090 0.000 0.960 281 Y CA -0.791 57.214 58.100 -0.159 0.000 1.130 281 Y CB 2.028 40.421 38.460 -0.112 0.000 1.164 281 Y HN 0.572 nan 8.280 nan 0.000 0.458 282 V N -0.731 119.178 119.914 -0.008 0.000 3.160 282 V HA 0.930 5.050 4.120 -0.000 0.000 0.310 282 V C -0.569 175.622 176.094 0.162 0.000 1.181 282 V CA -1.010 61.304 62.300 0.023 0.000 1.047 282 V CB 1.924 33.597 31.823 -0.250 0.000 1.068 282 V HN 0.710 nan 8.190 nan 0.000 0.441 283 T N -0.698 114.028 114.554 0.288 0.000 2.856 283 T HA 0.716 5.065 4.350 -0.000 0.000 0.283 283 T C -1.196 173.602 174.700 0.164 0.000 1.008 283 T CA -0.323 61.975 62.100 0.331 0.000 0.997 283 T CB 1.733 70.974 68.868 0.621 0.000 0.992 283 T HN 1.023 nan 8.240 nan 0.000 0.454 284 D N 0.915 121.407 120.400 0.154 0.000 2.696 284 D HA 0.307 4.946 4.640 -0.000 0.000 0.251 284 D C 1.214 177.597 176.300 0.139 0.000 1.188 284 D CA -0.597 53.492 54.000 0.148 0.000 0.876 284 D CB 2.232 43.173 40.800 0.236 0.000 1.334 284 D HN 0.557 nan 8.370 nan 0.000 0.540 285 S N 2.341 118.084 115.700 0.072 0.000 2.507 285 S HA -0.120 4.349 4.470 -0.000 0.000 0.235 285 S C 0.981 175.650 174.600 0.115 0.000 0.988 285 S CA 0.656 58.868 58.200 0.021 0.000 0.944 285 S CB 0.151 63.279 63.200 -0.120 0.000 0.762 285 S HN 0.368 nan 8.310 nan 0.000 0.526 286 D N 1.730 122.275 120.400 0.243 0.000 2.249 286 D HA 0.186 4.826 4.640 -0.000 0.000 0.205 286 D C 0.661 177.153 176.300 0.320 0.000 0.962 286 D CA 0.342 54.554 54.000 0.353 0.000 0.860 286 D CB -0.100 40.927 40.800 0.379 0.000 0.955 286 D HN 0.354 nan 8.370 nan 0.000 0.505 287 S N 0.786 116.629 115.700 0.238 0.000 2.580 287 S HA 0.005 4.475 4.470 -0.000 0.000 0.266 287 S C 0.375 175.070 174.600 0.158 0.000 1.354 287 S CA -0.568 57.741 58.200 0.182 0.000 1.008 287 S CB 0.471 63.762 63.200 0.151 0.000 0.898 287 S HN 0.175 nan 8.310 nan 0.000 0.555 288 N N 0.844 119.613 118.700 0.114 0.000 2.497 288 N HA 0.141 4.881 4.740 -0.000 0.000 0.268 288 N C 0.971 176.531 175.510 0.085 0.000 1.171 288 N CA 0.163 53.272 53.050 0.098 0.000 0.948 288 N CB 0.890 39.415 38.487 0.064 0.000 1.069 288 N HN 0.622 nan 8.380 nan 0.000 0.460 289 A N 2.884 125.757 122.820 0.088 0.000 2.042 289 A HA -0.228 4.092 4.320 -0.000 0.000 0.222 289 A C 2.016 179.649 177.584 0.081 0.000 1.167 289 A CA 2.325 54.404 52.037 0.071 0.000 0.649 289 A CB -0.852 18.187 19.000 0.064 0.000 0.809 289 A HN 0.818 nan 8.150 nan 0.000 0.457 290 S N -0.818 114.926 115.700 0.074 0.000 2.515 290 S HA -0.000 4.470 4.470 -0.000 0.000 0.231 290 S C 1.620 176.270 174.600 0.083 0.000 0.987 290 S CA 0.849 59.099 58.200 0.084 0.000 0.936 290 S CB -0.368 62.874 63.200 0.070 0.000 0.766 290 S HN 0.375 nan 8.310 nan 0.000 0.528 291 I N 2.021 122.601 120.570 0.017 0.000 2.206 291 I HA 0.200 4.370 4.170 -0.000 0.000 0.239 291 I C 2.065 178.294 176.117 0.186 0.000 1.078 291 I CA 1.585 62.812 61.300 -0.123 0.000 1.367 291 I CB -2.262 35.648 38.000 -0.150 0.000 1.078 291 I HN 0.572 nan 8.210 nan 0.000 0.413 292 G N 1.025 109.956 108.800 0.218 0.000 2.499 292 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.232 292 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.232 292 G C 0.025 175.115 174.900 0.316 0.000 1.251 292 G CA 0.080 45.401 45.100 0.368 0.000 0.917 292 G HN 0.315 nan 8.290 nan 0.000 0.580 293 M N 1.025 120.750 119.600 0.208 0.000 2.248 293 M HA 0.555 5.035 4.480 -0.000 0.000 0.345 293 M C 0.185 176.600 176.300 0.191 0.000 1.243 293 M CA 0.858 56.146 55.300 -0.020 0.000 1.090 293 M CB 0.213 32.498 32.600 -0.525 0.000 1.683 293 M HN 0.469 nan 8.290 nan 0.000 0.450 294 K N 3.849 124.359 120.400 0.183 0.000 2.259 294 K HA 0.404 4.724 4.320 -0.000 0.000 0.252 294 K C -1.093 175.563 176.600 0.094 0.000 0.936 294 K CA -0.916 55.484 56.287 0.190 0.000 0.810 294 K CB 1.716 34.242 32.500 0.044 0.000 1.143 294 K HN 0.545 nan 8.250 nan 0.000 0.427 295 K N 3.389 123.918 120.400 0.214 0.000 2.183 295 K HA 0.243 4.563 4.320 -0.000 0.000 0.274 295 K C -1.260 175.366 176.600 0.042 0.000 1.009 295 K CA -0.315 55.926 56.287 -0.076 0.000 0.888 295 K CB 0.641 33.135 32.500 -0.009 0.000 1.078 295 K HN 0.622 nan 8.250 nan 0.000 0.459 296 Y N 3.338 123.416 120.300 -0.370 0.000 2.409 296 Y HA 0.275 4.825 4.550 -0.000 0.000 0.343 296 Y C -0.202 175.487 175.900 -0.352 0.000 0.973 296 Y CA -1.367 56.584 58.100 -0.247 0.000 1.064 296 Y CB 1.408 39.770 38.460 -0.164 0.000 1.207 296 Y HN 0.446 nan 8.280 nan 0.000 0.452 297 F N 1.914 121.833 119.950 -0.051 0.000 2.410 297 F HA 0.369 4.896 4.527 -0.000 0.000 0.334 297 F C 0.041 175.765 175.800 -0.127 0.000 1.134 297 F CA -0.397 57.533 58.000 -0.117 0.000 1.227 297 F CB 0.826 39.758 39.000 -0.114 0.000 1.194 297 F HN 0.008 nan 8.300 nan 0.000 0.571 298 V N 1.548 121.484 119.914 0.037 0.000 2.540 298 V HA 0.882 5.002 4.120 -0.000 0.000 0.302 298 V C 0.100 176.174 176.094 -0.033 0.000 1.035 298 V CA -0.441 61.833 62.300 -0.044 0.000 0.873 298 V CB 1.307 33.054 31.823 -0.126 0.000 0.992 298 V HN 0.953 nan 8.190 nan 0.000 0.428 299 G N 2.531 111.299 108.800 -0.052 0.000 2.663 299 G HA2 0.784 4.744 3.960 -0.000 0.000 0.299 299 G HA3 0.784 4.744 3.960 -0.000 0.000 0.299 299 G C -1.322 173.539 174.900 -0.065 0.000 1.372 299 G CA -0.055 45.011 45.100 -0.056 0.000 0.781 299 G HN 1.157 nan 8.290 nan 0.000 0.491 300 V N -1.511 118.366 119.914 -0.060 0.000 3.040 300 V HA 0.851 4.971 4.120 -0.000 0.000 0.312 300 V C -0.476 175.587 176.094 -0.052 0.000 1.115 300 V CA -1.024 61.242 62.300 -0.058 0.000 0.998 300 V CB 1.678 33.468 31.823 -0.056 0.000 1.042 300 V HN 1.117 nan 8.190 nan 0.000 0.433 301 N N 0.869 119.542 118.700 -0.046 0.000 2.643 301 N HA 0.338 5.077 4.740 -0.000 0.000 0.305 301 N C 1.123 176.611 175.510 -0.036 0.000 1.283 301 N CA -0.123 52.902 53.050 -0.041 0.000 0.946 301 N CB 0.511 38.976 38.487 -0.037 0.000 1.149 301 N HN 0.912 nan 8.380 nan 0.000 0.600 302 S N -2.685 112.995 115.700 -0.032 0.000 2.507 302 S HA 0.011 4.480 4.470 -0.000 0.000 0.235 302 S C 1.315 175.900 174.600 -0.025 0.000 0.988 302 S CA 0.464 58.647 58.200 -0.028 0.000 0.944 302 S CB -0.726 62.459 63.200 -0.026 0.000 0.762 302 S HN 0.781 nan 8.310 nan 0.000 0.526 303 A N 0.407 123.213 122.820 -0.025 0.000 2.345 303 A HA 0.640 4.960 4.320 -0.000 0.000 0.225 303 A C 1.635 179.204 177.584 -0.025 0.000 1.243 303 A CA 0.258 52.282 52.037 -0.021 0.000 0.875 303 A CB -0.888 18.101 19.000 -0.018 0.000 0.929 303 A HN 1.406 nan 8.150 nan 0.000 0.502 304 G N -0.089 108.693 108.800 -0.030 0.000 2.148 304 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 304 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 304 G C 0.161 175.035 174.900 -0.043 0.000 0.981 304 G CA 0.517 45.595 45.100 -0.037 0.000 0.670 304 G HN 0.552 nan 8.290 nan 0.000 0.528 305 K N 0.345 120.723 120.400 -0.037 0.000 2.322 305 K HA 0.447 4.766 4.320 -0.000 0.000 0.283 305 K C 0.455 177.025 176.600 -0.050 0.000 1.042 305 K CA -0.483 55.781 56.287 -0.037 0.000 0.958 305 K CB 1.942 34.429 32.500 -0.022 0.000 0.984 305 K HN 0.046 nan 8.250 nan 0.000 0.473 306 V N 2.724 122.599 119.914 -0.065 0.000 2.461 306 V HA 0.350 4.470 4.120 -0.000 0.000 0.275 306 V C 0.201 176.258 176.094 -0.060 0.000 1.047 306 V CA -0.375 61.875 62.300 -0.083 0.000 0.955 306 V CB 0.894 32.634 31.823 -0.139 0.000 0.988 306 V HN 0.911 nan 8.190 nan 0.000 0.471 307 A N 6.235 129.017 122.820 -0.064 0.000 2.430 307 A HA 0.993 5.313 4.320 -0.000 0.000 0.300 307 A C -0.726 176.809 177.584 -0.081 0.000 1.124 307 A CA -0.749 51.251 52.037 -0.062 0.000 0.766 307 A CB 1.773 20.736 19.000 -0.061 0.000 1.328 307 A HN 0.966 nan 8.150 nan 0.000 0.424 308 I N -1.913 118.587 120.570 -0.118 0.000 2.730 308 I HA 0.881 5.051 4.170 -0.000 0.000 0.298 308 I C -0.586 175.340 176.117 -0.318 0.000 1.089 308 I CA -0.594 60.614 61.300 -0.153 0.000 1.041 308 I CB 2.144 40.097 38.000 -0.079 0.000 1.235 308 I HN 0.590 nan 8.210 nan 0.000 0.423 309 S N 2.641 118.130 115.700 -0.352 0.000 2.547 309 S HA 0.675 5.145 4.470 -0.000 0.000 0.270 309 S C 0.325 174.738 174.600 -0.312 0.000 1.150 309 S CA 0.050 57.997 58.200 -0.423 0.000 0.850 309 S CB 1.932 65.020 63.200 -0.188 0.000 1.118 309 S HN 1.025 nan 8.310 nan 0.000 0.461 310 A N 2.603 125.249 122.820 -0.290 0.000 2.209 310 A HA 0.278 4.598 4.320 -0.000 0.000 0.212 310 A C 0.582 178.327 177.584 0.268 0.000 1.158 310 A CA 0.909 53.003 52.037 0.095 0.000 0.742 310 A CB -0.238 18.848 19.000 0.144 0.000 0.790 310 A HN 0.615 nan 8.150 nan 0.000 0.472 311 K N 0.051 120.551 120.400 0.167 0.000 2.477 311 K HA 0.368 4.688 4.320 -0.000 0.000 0.255 311 K C -0.972 175.420 176.600 -0.347 0.000 0.952 311 K CA -0.782 55.523 56.287 0.029 0.000 0.826 311 K CB 1.767 34.239 32.500 -0.046 0.000 1.331 311 K HN 0.262 nan 8.250 nan 0.000 0.437 312 E N 1.487 121.049 120.200 -1.064 0.000 2.568 312 E HA -0.114 4.235 4.350 -0.000 0.000 0.262 312 E C -0.172 176.151 176.600 -0.461 0.000 0.961 312 E CA 0.486 56.199 56.400 -1.146 0.000 0.945 312 E CB 0.306 29.459 29.700 -0.911 0.000 0.924 312 E HN 0.329 nan 8.360 nan 0.000 0.467 313 I N 4.047 124.432 120.570 -0.308 0.000 2.382 313 I HA -0.034 4.135 4.170 -0.000 0.000 0.297 313 I C 0.252 176.274 176.117 -0.159 0.000 1.172 313 I CA 0.421 61.615 61.300 -0.177 0.000 1.825 313 I CB -0.458 37.473 38.000 -0.114 0.000 1.509 313 I HN 0.157 nan 8.210 nan 0.000 0.842 314 K N 3.958 124.258 120.400 -0.165 0.000 2.263 314 K HA 0.207 4.526 4.320 -0.000 0.000 0.272 314 K C 0.777 177.318 176.600 -0.097 0.000 1.033 314 K CA -0.549 55.660 56.287 -0.130 0.000 0.884 314 K CB 1.471 33.887 32.500 -0.141 0.000 1.107 314 K HN 0.182 nan 8.250 nan 0.000 0.460 315 E N 1.232 121.385 120.200 -0.079 0.000 2.711 315 E HA -0.316 4.033 4.350 -0.000 0.000 0.258 315 E C 0.540 177.106 176.600 -0.057 0.000 1.094 315 E CA 2.377 58.740 56.400 -0.062 0.000 1.444 315 E CB -0.283 29.386 29.700 -0.053 0.000 1.291 315 E HN 0.660 nan 8.360 nan 0.000 0.435 316 D N -1.094 119.271 120.400 -0.059 0.000 2.340 316 D HA 0.045 4.685 4.640 -0.000 0.000 0.220 316 D C -0.291 175.975 176.300 -0.057 0.000 1.039 316 D CA 0.272 54.240 54.000 -0.052 0.000 0.866 316 D CB 0.103 40.876 40.800 -0.046 0.000 0.913 316 D HN 0.082 nan 8.370 nan 0.000 0.523 317 N N 0.448 119.105 118.700 -0.071 0.000 2.524 317 N HA 0.136 4.876 4.740 -0.000 0.000 0.261 317 N C 0.318 175.779 175.510 -0.081 0.000 0.998 317 N CA -0.435 52.568 53.050 -0.077 0.000 0.915 317 N CB 0.730 39.160 38.487 -0.094 0.000 1.187 317 N HN 0.023 nan 8.380 nan 0.000 0.507 318 I N 0.584 121.113 120.570 -0.068 0.000 3.728 318 I HA 0.479 4.649 4.170 -0.000 0.000 0.307 318 I C 1.054 177.128 176.117 -0.071 0.000 1.276 318 I CA -0.169 61.093 61.300 -0.063 0.000 1.285 318 I CB -0.558 37.415 38.000 -0.046 0.000 1.038 318 I HN 0.524 nan 8.210 nan 0.000 0.445 319 G N 1.950 110.697 108.800 -0.087 0.000 2.633 319 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.263 319 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.263 319 G C -0.193 174.657 174.900 -0.083 0.000 1.310 319 G CA -0.060 44.971 45.100 -0.115 0.000 0.914 319 G HN 1.033 nan 8.290 nan 0.000 0.569 320 A N -0.603 122.148 122.820 -0.115 0.000 2.318 320 A HA 0.726 5.046 4.320 -0.000 0.000 0.324 320 A C 0.267 177.842 177.584 -0.015 0.000 1.170 320 A CA 0.525 52.541 52.037 -0.035 0.000 0.810 320 A CB 1.372 20.323 19.000 -0.082 0.000 1.198 320 A HN 0.989 nan 8.150 nan 0.000 0.484 321 Q N 1.810 121.640 119.800 0.049 0.000 2.304 321 Q HA 0.428 4.768 4.340 -0.000 0.000 0.260 321 Q C 0.020 176.085 176.000 0.109 0.000 0.965 321 Q CA -0.487 55.346 55.803 0.050 0.000 0.898 321 Q CB 0.807 29.573 28.738 0.046 0.000 1.196 321 Q HN 0.829 nan 8.270 nan 0.000 0.402 322 V N 2.806 122.776 119.914 0.093 0.000 2.715 322 V HA 0.124 4.244 4.120 -0.000 0.000 0.299 322 V C 0.476 176.683 176.094 0.189 0.000 1.054 322 V CA 0.123 62.526 62.300 0.171 0.000 1.077 322 V CB 0.673 32.593 31.823 0.161 0.000 0.972 322 V HN 0.959 nan 8.190 nan 0.000 0.484 323 L N 2.993 124.322 121.223 0.175 0.000 2.730 323 L HA 0.669 5.008 4.340 -0.000 0.000 0.236 323 L C 1.083 177.925 176.870 -0.047 0.000 1.061 323 L CA 0.767 55.659 54.840 0.087 0.000 0.898 323 L CB 0.518 42.592 42.059 0.025 0.000 1.270 323 L HN 0.971 nan 8.230 nan 0.000 0.500 324 G N -0.014 108.663 108.800 -0.205 0.000 2.576 324 G HA2 0.557 4.516 3.960 -0.000 0.000 0.290 324 G HA3 0.557 4.516 3.960 -0.000 0.000 0.290 324 G C -2.493 171.910 174.900 -0.828 0.000 1.442 324 G CA -0.349 44.338 45.100 -0.689 0.000 0.792 324 G HN -0.180 nan 8.290 nan 0.000 0.491 325 L N -0.500 120.024 121.223 -1.166 0.000 2.401 325 L HA 0.925 5.265 4.340 -0.000 0.000 0.266 325 L C -1.655 174.693 176.870 -0.870 0.000 0.991 325 L CA -0.784 53.596 54.840 -0.766 0.000 0.818 325 L CB 1.833 43.505 42.059 -0.645 0.000 1.321 325 L HN 0.450 nan 8.230 nan 0.000 0.413 326 F N 1.058 120.866 119.950 -0.238 0.000 2.576 326 F HA 0.819 5.346 4.527 -0.000 0.000 0.313 326 F C 0.193 175.905 175.800 -0.147 0.000 1.078 326 F CA -0.514 57.374 58.000 -0.186 0.000 0.921 326 F CB 2.432 41.289 39.000 -0.239 0.000 1.232 326 F HN 0.516 nan 8.300 nan 0.000 0.459 327 T N 0.039 114.636 114.554 0.071 0.000 2.901 327 T HA 0.817 5.167 4.350 -0.000 0.000 0.293 327 T C -1.787 172.924 174.700 0.018 0.000 1.084 327 T CA -0.824 61.283 62.100 0.012 0.000 1.008 327 T CB 2.012 70.897 68.868 0.028 0.000 1.170 327 T HN 0.650 nan 8.240 nan 0.000 0.509 328 L N 2.122 123.353 121.223 0.014 0.000 2.441 328 L HA 0.675 5.015 4.340 -0.000 0.000 0.270 328 L C -0.052 176.965 176.870 0.245 0.000 0.973 328 L CA -0.245 54.645 54.840 0.083 0.000 0.842 328 L CB 1.853 43.954 42.059 0.069 0.000 1.239 328 L HN 1.081 nan 8.230 nan 0.000 0.406 329 S N 1.430 117.281 115.700 0.253 0.000 2.669 329 S HA 0.424 4.894 4.470 -0.000 0.000 0.270 329 S C 1.140 176.043 174.600 0.505 0.000 1.225 329 S CA 0.156 58.566 58.200 0.350 0.000 0.991 329 S CB 1.121 64.459 63.200 0.230 0.000 0.987 329 S HN 0.831 nan 8.310 nan 0.000 0.552 330 T N -2.741 112.090 114.554 0.462 0.000 3.014 330 T HA 0.245 4.595 4.350 -0.000 0.000 0.263 330 T C 1.723 176.628 174.700 0.343 0.000 1.078 330 T CA 0.764 63.073 62.100 0.347 0.000 1.135 330 T CB -1.314 67.612 68.868 0.096 0.000 0.895 330 T HN 1.954 nan 8.240 nan 0.000 0.480 331 G N 1.523 110.500 108.800 0.295 0.000 2.212 331 G HA2 -0.425 3.534 3.960 -0.000 0.000 0.267 331 G HA3 -0.425 3.534 3.960 -0.000 0.000 0.267 331 G C 0.644 175.739 174.900 0.324 0.000 1.002 331 G CA 0.894 46.161 45.100 0.279 0.000 0.729 331 G HN 0.708 nan 8.290 nan 0.000 0.517 332 Q N -0.447 119.567 119.800 0.356 0.000 2.389 332 Q HA -0.136 4.204 4.340 -0.000 0.000 0.213 332 Q C 1.014 177.300 176.000 0.476 0.000 0.989 332 Q CA 1.775 57.848 55.803 0.450 0.000 0.891 332 Q CB -0.016 28.827 28.738 0.174 0.000 0.923 332 Q HN 0.617 nan 8.270 nan 0.000 0.455 333 D N -0.897 119.704 120.400 0.335 0.000 2.623 333 D HA 0.074 4.714 4.640 -0.000 0.000 0.252 333 D C -0.002 176.418 176.300 0.201 0.000 1.294 333 D CA 0.052 54.206 54.000 0.258 0.000 0.824 333 D CB 0.832 41.731 40.800 0.164 0.000 1.070 333 D HN 0.022 nan 8.370 nan 0.000 0.487 334 S N -1.110 114.691 115.700 0.168 0.000 2.559 334 S HA 0.063 4.533 4.470 -0.000 0.000 0.226 334 S C 1.196 175.719 174.600 -0.130 0.000 1.000 334 S CA -0.365 57.843 58.200 0.014 0.000 0.948 334 S CB 0.175 63.393 63.200 0.031 0.000 0.870 334 S HN 0.210 nan 8.310 nan 0.000 0.497 335 W N 4.032 125.323 121.300 -0.015 0.000 2.352 335 W HA 0.040 4.700 4.660 -0.000 0.000 0.322 335 W C 1.489 177.996 176.519 -0.020 0.000 1.208 335 W CA 0.932 58.242 57.345 -0.058 0.000 1.286 335 W CB -0.808 28.663 29.460 0.017 0.000 1.167 335 W HN 0.350 nan 8.180 nan 0.000 0.469 336 N N 0.000 118.858 118.700 0.263 0.000 1.763 336 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 336 N CA 0.000 53.143 53.050 0.156 0.000 0.885 336 N CB 0.000 38.562 38.487 0.124 0.000 1.341 336 N HN 0.000 nan 8.380 nan 0.000 0.667