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 1sgf_1_A DATA FIRST_RESID 25 DATA SEQUENCE NSQPWHVAVY RFXNKYQcGG VLLDRNWVLT AAHcYNDXKY QVWLGKXXXX DATA SEQUENCE EXXESDQHRL VSKAIPHPDF PEDDYSNDLM LLRLSKPADI TDVVKPITLP DATA SEQUENCE TXXEEPKLGS TcLASXXXXX XXIXXXXXXX XXCVNLKLLP NEDcDKAHEM DATA SEQUENCE KVTDAMLcAG EGGSYTcEHD SGGPLIcDXX XXGILQGITS WGPEPcGPTE DATA SEQUENCE PSVYTKLIKF SSWIRETMAN NP 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 25 N HA 0.000 nan 4.740 nan 0.000 0.220 25 N C 0.000 175.450 175.510 -0.100 0.000 1.280 25 N CA 0.000 53.011 53.050 -0.065 0.000 0.885 25 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 26 S N 0.980 116.612 115.700 -0.114 0.000 2.523 26 S HA -0.163 4.315 4.470 0.014 0.000 0.226 26 S C 0.466 174.874 174.600 -0.319 0.000 1.062 26 S CA 1.080 59.191 58.200 -0.150 0.000 1.207 26 S CB -0.255 62.876 63.200 -0.114 0.000 1.151 26 S HN 0.300 nan 8.310 nan 0.000 0.408 27 Q N 1.239 120.771 119.800 -0.445 0.000 2.644 27 Q HA 0.277 4.625 4.340 0.014 0.000 0.245 27 Q C -2.266 173.140 176.000 -0.990 0.000 1.064 27 Q CA -1.563 53.674 55.803 -0.943 0.000 0.860 27 Q CB 1.257 29.677 28.738 -0.531 0.000 1.145 27 Q HN 0.316 nan 8.270 nan 0.000 0.515 28 P HA -0.113 nan 4.420 nan 0.000 0.229 28 P C 0.585 177.733 177.300 -0.253 0.000 1.160 28 P CA 0.757 63.581 63.100 -0.459 0.000 0.777 28 P CB 0.009 31.557 31.700 -0.252 0.000 0.814 29 W N -2.112 119.239 121.300 0.085 0.000 2.658 29 W HA 0.101 4.769 4.660 0.014 0.000 0.263 29 W C 1.066 177.637 176.519 0.087 0.000 1.274 29 W CA -0.176 57.213 57.345 0.073 0.000 1.343 29 W CB -1.922 27.572 29.460 0.057 0.000 1.106 29 W HN -0.056 nan 8.180 nan 0.000 0.615 30 H N 1.482 120.529 119.070 -0.037 0.000 2.972 30 H HA 0.223 4.790 4.556 0.019 0.000 0.343 30 H C -0.243 175.124 175.328 0.065 0.000 1.054 30 H CA 1.065 57.151 56.048 0.064 0.000 1.412 30 H CB 1.355 31.096 29.762 -0.034 0.000 1.385 30 H HN 0.005 nan 8.280 nan 0.000 0.600 31 V N 2.813 122.623 119.914 -0.174 0.000 3.114 31 V HA 0.616 4.745 4.120 0.014 0.000 0.308 31 V C -1.240 174.820 176.094 -0.057 0.000 1.168 31 V CA -0.276 62.019 62.300 -0.009 0.000 1.015 31 V CB 2.106 33.929 31.823 0.001 0.000 1.050 31 V HN 0.947 nan 8.190 nan 0.000 0.433 32 A N 4.002 126.859 122.820 0.061 0.000 2.303 32 A HA 0.771 5.099 4.320 0.014 0.000 0.320 32 A C -0.972 176.486 177.584 -0.209 0.000 1.192 32 A CA -0.460 51.572 52.037 -0.008 0.000 0.821 32 A CB 1.447 20.543 19.000 0.159 0.000 1.188 32 A HN 0.998 nan 8.150 nan 0.000 0.492 33 V N 3.803 123.577 119.914 -0.233 0.000 2.288 33 V HA 0.086 4.214 4.120 0.014 0.000 0.266 33 V C -0.537 175.350 176.094 -0.344 0.000 1.048 33 V CA -0.350 61.800 62.300 -0.248 0.000 0.842 33 V CB 0.056 31.790 31.823 -0.149 0.000 1.064 33 V HN 0.761 nan 8.190 nan 0.000 0.472 34 Y N 5.490 125.330 120.300 -0.766 0.000 2.680 34 Y HA 0.184 4.740 4.550 0.011 0.000 0.356 34 Y C 1.274 176.963 175.900 -0.352 0.000 1.122 34 Y CA -0.276 57.351 58.100 -0.789 0.000 1.509 34 Y CB 0.075 37.824 38.460 -1.186 0.000 1.245 34 Y HN 0.510 nan 8.280 nan 0.000 0.513 35 R N 5.302 125.473 120.500 -0.549 0.000 2.823 35 R HA 0.112 4.461 4.340 0.014 0.000 0.250 35 R C -0.530 175.502 176.300 -0.447 0.000 1.332 35 R CA -0.066 55.817 56.100 -0.362 0.000 1.259 35 R CB -0.626 29.504 30.300 -0.283 0.000 1.225 35 R HN 0.705 nan 8.270 nan 0.000 0.545 39 K N 0.385 120.747 120.400 -0.063 0.000 2.211 39 K HA 0.314 4.643 4.320 0.014 0.000 0.237 39 K C -0.885 175.708 176.600 -0.011 0.000 1.002 39 K CA -0.734 55.547 56.287 -0.010 0.000 0.885 39 K CB 0.662 33.129 32.500 -0.055 0.000 1.136 39 K HN 0.099 nan 8.250 nan 0.000 0.448 40 Y N 0.016 120.323 120.300 0.012 0.000 2.721 40 Y HA -0.032 4.527 4.550 0.014 0.000 0.329 40 Y C 0.318 176.214 175.900 -0.005 0.000 1.211 40 Y CA -0.599 57.514 58.100 0.022 0.000 1.512 40 Y CB 0.298 38.790 38.460 0.055 0.000 1.249 40 Y HN 0.330 nan 8.280 nan 0.000 0.549 41 Q N 4.750 124.595 119.800 0.075 0.000 2.242 41 Q HA 0.065 4.414 4.340 0.014 0.000 0.284 41 Q C -0.722 175.289 176.000 0.018 0.000 1.130 41 Q CA 0.255 56.051 55.803 -0.011 0.000 0.940 41 Q CB 0.017 28.800 28.738 0.074 0.000 1.146 41 Q HN 0.970 nan 8.270 nan 0.000 0.388 42 c N 2.625 121.165 118.600 -0.101 0.000 2.325 42 c HA 0.813 5.391 4.570 0.014 0.000 0.370 42 c C 1.003 175.059 174.090 -0.056 0.000 1.217 42 c CA -0.503 55.787 56.329 -0.066 0.000 2.254 42 c CB 1.071 43.483 42.510 -0.165 0.000 2.282 42 c HN 0.957 nan 8.230 nan 0.000 0.564 43 G N -0.808 107.960 108.800 -0.053 0.000 2.705 43 G HA2 0.783 4.752 3.960 0.014 0.000 0.299 43 G HA3 0.783 4.752 3.960 0.014 0.000 0.299 43 G C -0.529 174.252 174.900 -0.197 0.000 1.315 43 G CA 0.006 45.023 45.100 -0.137 0.000 1.045 43 G HN 1.257 nan 8.290 nan 0.000 0.517 44 G N -2.491 106.121 108.800 -0.314 0.000 2.506 44 G HA2 0.590 4.558 3.960 0.014 0.000 0.292 44 G HA3 0.590 4.558 3.960 0.014 0.000 0.292 44 G C -1.723 173.104 174.900 -0.122 0.000 1.425 44 G CA -0.183 44.818 45.100 -0.166 0.000 0.788 44 G HN 1.193 nan 8.290 nan 0.000 0.490 45 V N -0.237 119.672 119.914 -0.007 0.000 2.628 45 V HA 0.709 4.838 4.120 0.014 0.000 0.306 45 V C -0.342 175.812 176.094 0.098 0.000 1.045 45 V CA -0.993 61.361 62.300 0.091 0.000 0.905 45 V CB 1.575 33.434 31.823 0.060 0.000 0.997 45 V HN 0.784 nan 8.190 nan 0.000 0.436 46 L N 3.950 125.270 121.223 0.161 0.000 2.276 46 L HA 0.481 4.829 4.340 0.014 0.000 0.286 46 L C 0.412 177.360 176.870 0.131 0.000 1.061 46 L CA 0.450 55.374 54.840 0.142 0.000 0.807 46 L CB 0.854 43.006 42.059 0.155 0.000 1.177 46 L HN 0.675 nan 8.230 nan 0.000 0.429 47 L N 2.728 124.023 121.223 0.120 0.000 2.609 47 L HA 0.398 4.747 4.340 0.014 0.000 0.230 47 L C -0.071 176.859 176.870 0.101 0.000 1.064 47 L CA 0.057 54.947 54.840 0.084 0.000 0.873 47 L CB 0.225 42.315 42.059 0.051 0.000 1.139 47 L HN 0.598 nan 8.230 nan 0.000 0.490 48 D N -1.596 118.896 120.400 0.154 0.000 2.664 48 D HA 0.272 4.920 4.640 0.014 0.000 0.292 48 D C 0.456 176.832 176.300 0.126 0.000 1.214 48 D CA -0.569 53.527 54.000 0.160 0.000 0.932 48 D CB 1.568 42.544 40.800 0.293 0.000 1.420 48 D HN -0.257 nan 8.370 nan 0.000 0.471 49 R N -0.109 120.445 120.500 0.090 0.000 2.189 49 R HA 0.099 4.447 4.340 0.014 0.000 0.218 49 R C 0.873 177.173 176.300 0.001 0.000 1.074 49 R CA 0.773 56.900 56.100 0.045 0.000 0.991 49 R CB 0.139 30.456 30.300 0.029 0.000 0.883 49 R HN 0.280 nan 8.270 nan 0.000 0.457 50 N N -0.987 117.701 118.700 -0.020 0.000 2.348 50 N HA -0.001 4.748 4.740 0.014 0.000 0.183 50 N C -0.414 174.879 175.510 -0.362 0.000 1.094 50 N CA 0.463 53.383 53.050 -0.216 0.000 0.885 50 N CB 0.446 38.739 38.487 -0.324 0.000 1.065 50 N HN 0.046 nan 8.380 nan 0.000 0.472 51 W N 0.939 122.228 121.300 -0.017 0.000 2.573 51 W HA 0.579 5.246 4.660 0.012 0.000 0.326 51 W C -0.355 176.149 176.519 -0.024 0.000 1.049 51 W CA -0.585 56.742 57.345 -0.030 0.000 1.220 51 W CB 1.447 30.882 29.460 -0.043 0.000 1.373 51 W HN -0.427 nan 8.180 nan 0.000 0.507 52 V N 4.520 124.571 119.914 0.228 0.000 2.604 52 V HA 0.461 4.589 4.120 0.014 0.000 0.305 52 V C -1.085 175.076 176.094 0.112 0.000 1.043 52 V CA -1.105 61.264 62.300 0.115 0.000 0.888 52 V CB 1.789 33.627 31.823 0.026 0.000 0.995 52 V HN 0.338 nan 8.190 nan 0.000 0.429 53 L N 4.872 126.134 121.223 0.064 0.000 2.319 53 L HA 0.795 5.143 4.340 0.014 0.000 0.281 53 L C -0.088 176.777 176.870 -0.009 0.000 1.005 53 L CA 0.828 55.692 54.840 0.040 0.000 0.828 53 L CB 1.672 43.751 42.059 0.034 0.000 1.227 53 L HN 0.810 nan 8.230 nan 0.000 0.415 54 T N 3.138 117.672 114.554 -0.034 0.000 2.633 54 T HA 0.885 5.243 4.350 0.014 0.000 0.262 54 T C -0.717 173.925 174.700 -0.097 0.000 0.920 54 T CA -0.037 62.016 62.100 -0.079 0.000 1.062 54 T CB 1.236 70.034 68.868 -0.115 0.000 1.390 54 T HN 0.810 nan 8.240 nan 0.000 0.549 55 A N 0.147 122.874 122.820 -0.155 0.000 2.303 55 A HA 0.741 5.069 4.320 0.014 0.000 0.317 55 A C 1.381 178.823 177.584 -0.237 0.000 1.149 55 A CA 0.102 52.014 52.037 -0.208 0.000 0.822 55 A CB 0.485 19.324 19.000 -0.269 0.000 1.131 55 A HN 1.107 nan 8.150 nan 0.000 0.493 56 A N 0.955 123.592 122.820 -0.306 0.000 1.972 56 A HA -0.138 4.190 4.320 0.014 0.000 0.219 56 A C 1.694 179.214 177.584 -0.106 0.000 1.169 56 A CA 1.719 53.553 52.037 -0.338 0.000 0.635 56 A CB -0.952 17.524 19.000 -0.873 0.000 0.810 56 A HN 1.067 nan 8.150 nan 0.000 0.446 57 H N -2.256 116.800 119.070 -0.024 0.000 2.563 57 H HA 0.023 4.586 4.556 0.011 0.000 0.272 57 H C 1.107 176.584 175.328 0.248 0.000 1.005 57 H CA 1.105 57.343 56.048 0.316 0.000 1.171 57 H CB -0.679 29.413 29.762 0.550 0.000 1.351 57 H HN 0.385 nan 8.280 nan 0.000 0.602 58 c N 1.118 119.618 118.600 -0.167 0.000 2.673 58 c HA 0.098 4.676 4.570 0.014 0.000 0.274 58 c C 0.648 174.784 174.090 0.077 0.000 1.276 58 c CA -0.731 55.498 56.329 -0.167 0.000 1.701 58 c CB -2.275 40.077 42.510 -0.264 0.000 1.836 58 c HN 0.516 nan 8.230 nan 0.000 0.596 59 Y N 3.078 123.422 120.300 0.073 0.000 2.717 59 Y HA 0.242 4.800 4.550 0.013 0.000 0.330 59 Y C 0.271 176.203 175.900 0.054 0.000 1.217 59 Y CA 1.138 59.341 58.100 0.171 0.000 1.506 59 Y CB -0.053 38.508 38.460 0.168 0.000 1.268 59 Y HN 0.424 nan 8.280 nan 0.000 0.561 60 N N 2.504 120.781 118.700 -0.704 0.000 3.039 60 N HA 0.217 4.965 4.740 0.014 0.000 0.257 60 N C -1.728 173.128 175.510 -1.090 0.000 1.497 60 N CA -0.511 52.066 53.050 -0.789 0.000 0.861 60 N CB 1.025 39.137 38.487 -0.625 0.000 1.479 60 N HN 0.647 nan 8.380 nan 0.000 0.547 64 Y N 0.240 120.578 120.300 0.063 0.000 2.597 64 Y HA 0.440 4.997 4.550 0.012 0.000 0.340 64 Y C -0.802 175.252 175.900 0.256 0.000 1.097 64 Y CA -0.785 57.395 58.100 0.133 0.000 1.037 64 Y CB 2.727 41.186 38.460 -0.001 0.000 1.305 64 Y HN 0.500 nan 8.280 nan 0.000 0.463 65 Q N 0.994 120.976 119.800 0.303 0.000 2.268 65 Q HA 0.703 5.052 4.340 0.014 0.000 0.266 65 Q C -2.323 173.673 176.000 -0.007 0.000 1.006 65 Q CA -0.589 55.339 55.803 0.208 0.000 0.824 65 Q CB 2.271 31.153 28.738 0.240 0.000 1.306 65 Q HN 0.574 nan 8.270 nan 0.000 0.424 66 V N 4.281 124.241 119.914 0.076 0.000 2.347 66 V HA 0.475 4.603 4.120 0.014 0.000 0.280 66 V C -0.996 175.240 176.094 0.236 0.000 1.021 66 V CA -0.481 61.839 62.300 0.033 0.000 0.847 66 V CB 0.827 32.668 31.823 0.029 0.000 0.990 66 V HN 0.692 nan 8.190 nan 0.000 0.444 67 W N 6.583 127.932 121.300 0.081 0.000 2.278 67 W HA 0.651 5.315 4.660 0.006 0.000 0.317 67 W C -0.650 175.906 176.519 0.062 0.000 1.030 67 W CA -1.413 55.979 57.345 0.078 0.000 1.334 67 W CB 0.518 30.004 29.460 0.043 0.000 1.215 67 W HN 0.335 nan 8.180 nan 0.000 0.405 68 L N 3.045 124.420 121.223 0.254 0.000 2.344 68 L HA 0.983 5.331 4.340 0.014 0.000 0.272 68 L C 0.960 177.901 176.870 0.118 0.000 1.035 68 L CA -0.295 54.639 54.840 0.156 0.000 0.807 68 L CB 1.128 43.251 42.059 0.106 0.000 1.237 68 L HN 0.603 nan 8.230 nan 0.000 0.442 69 G N -0.660 108.190 108.800 0.084 0.000 2.352 69 G HA2 0.234 4.202 3.960 0.014 0.000 0.324 69 G HA3 0.234 4.202 3.960 0.014 0.000 0.324 69 G C -0.474 174.441 174.900 0.026 0.000 1.249 69 G CA -0.365 44.759 45.100 0.041 0.000 1.053 69 G HN 0.741 nan 8.290 nan 0.000 0.492 79 S N -1.227 114.460 115.700 -0.021 0.000 1.699 79 S HA -0.130 4.348 4.470 0.014 0.000 0.247 79 S C 0.334 174.927 174.600 -0.012 0.000 0.992 79 S CA 0.827 59.016 58.200 -0.018 0.000 1.257 79 S CB -1.040 62.146 63.200 -0.023 0.000 1.518 79 S HN 0.850 nan 8.310 nan 0.000 0.537 80 D N 1.192 121.586 120.400 -0.010 0.000 2.414 80 D HA 0.512 5.160 4.640 0.014 0.000 0.251 80 D C 0.262 176.573 176.300 0.018 0.000 1.252 80 D CA 0.406 54.410 54.000 0.007 0.000 0.999 80 D CB 0.462 41.256 40.800 -0.009 0.000 1.093 80 D HN 0.349 nan 8.370 nan 0.000 0.515 81 Q N -0.516 119.316 119.800 0.055 0.000 2.403 81 Q HA 0.225 4.573 4.340 0.014 0.000 0.267 81 Q C -1.520 174.564 176.000 0.139 0.000 0.991 81 Q CA -0.661 55.161 55.803 0.032 0.000 0.906 81 Q CB 2.175 30.924 28.738 0.019 0.000 1.422 81 Q HN 0.582 nan 8.270 nan 0.000 0.400 82 H N -0.011 119.100 119.070 0.069 0.000 2.782 82 H HA 0.721 5.285 4.556 0.014 0.000 0.347 82 H C -1.090 174.308 175.328 0.117 0.000 1.038 82 H CA -1.033 55.104 56.048 0.148 0.000 1.255 82 H CB 1.348 31.207 29.762 0.161 0.000 1.623 82 H HN 0.251 nan 8.280 nan 0.000 0.525 83 R N 2.734 123.357 120.500 0.204 0.000 2.854 83 R HA 0.487 4.835 4.340 0.014 0.000 0.271 83 R C -0.776 175.620 176.300 0.159 0.000 0.996 83 R CA -1.069 55.099 56.100 0.114 0.000 0.961 83 R CB 2.301 32.626 30.300 0.042 0.000 1.182 83 R HN 0.653 nan 8.270 nan 0.000 0.479 84 L N 0.843 122.141 121.223 0.126 0.000 2.360 84 L HA 0.507 4.855 4.340 0.014 0.000 0.271 84 L C 0.087 177.003 176.870 0.077 0.000 1.057 84 L CA -1.221 53.703 54.840 0.140 0.000 0.803 84 L CB 1.442 43.582 42.059 0.135 0.000 1.207 84 L HN 0.098 nan 8.230 nan 0.000 0.445 85 V N 0.793 120.760 119.914 0.089 0.000 2.509 85 V HA 0.123 4.251 4.120 0.014 0.000 0.284 85 V C 0.884 176.995 176.094 0.029 0.000 1.047 85 V CA 0.106 62.421 62.300 0.025 0.000 0.952 85 V CB 1.532 33.359 31.823 0.007 0.000 0.988 85 V HN 1.014 nan 8.190 nan 0.000 0.469 86 S N 2.853 118.536 115.700 -0.028 0.000 2.502 86 S HA 0.311 4.789 4.470 0.014 0.000 0.215 86 S C 0.411 175.007 174.600 -0.006 0.000 1.009 86 S CA -0.160 58.029 58.200 -0.019 0.000 0.908 86 S CB 0.170 63.340 63.200 -0.051 0.000 0.801 86 S HN 0.658 nan 8.310 nan 0.000 0.505 87 K N 0.707 121.096 120.400 -0.019 0.000 2.535 87 K HA 0.671 4.999 4.320 0.014 0.000 0.251 87 K C -1.762 174.878 176.600 0.066 0.000 0.942 87 K CA -0.362 55.944 56.287 0.032 0.000 0.798 87 K CB 2.354 34.863 32.500 0.015 0.000 1.267 87 K HN 0.215 nan 8.250 nan 0.000 0.434 88 A N 3.809 126.716 122.820 0.146 0.000 2.318 88 A HA 0.759 5.087 4.320 0.014 0.000 0.324 88 A C -0.718 177.013 177.584 0.246 0.000 1.170 88 A CA -0.640 51.512 52.037 0.192 0.000 0.810 88 A CB 0.192 19.410 19.000 0.362 0.000 1.198 88 A HN 0.707 nan 8.150 nan 0.000 0.484 89 I N 4.249 124.964 120.570 0.242 0.000 2.560 89 I HA 0.280 4.458 4.170 0.014 0.000 0.278 89 I C -2.658 173.638 176.117 0.298 0.000 1.089 89 I CA -1.531 59.924 61.300 0.258 0.000 1.086 89 I CB 2.324 40.473 38.000 0.249 0.000 1.202 89 I HN 0.396 nan 8.210 nan 0.000 0.471 90 P HA 0.153 nan 4.420 nan 0.000 0.278 90 P C -0.591 176.808 177.300 0.164 0.000 1.266 90 P CA -0.315 62.863 63.100 0.129 0.000 0.807 90 P CB 0.517 32.193 31.700 -0.040 0.000 1.094 91 H N 1.575 120.542 119.070 -0.172 0.000 2.732 91 H HA 0.066 4.630 4.556 0.014 0.000 0.351 91 H C -1.506 173.747 175.328 -0.124 0.000 1.090 91 H CA -1.245 54.563 56.048 -0.400 0.000 1.431 91 H CB 0.757 30.101 29.762 -0.698 0.000 1.447 91 H HN 0.249 nan 8.280 nan 0.000 0.582 92 P HA -0.097 nan 4.420 nan 0.000 0.216 92 P C 0.504 177.754 177.300 -0.083 0.000 1.153 92 P CA 0.877 63.885 63.100 -0.153 0.000 0.844 92 P CB 0.270 31.865 31.700 -0.175 0.000 0.787 93 D N -0.823 119.500 120.400 -0.128 0.000 2.644 93 D HA 0.019 4.667 4.640 0.014 0.000 0.252 93 D C -0.455 175.969 176.300 0.206 0.000 1.254 93 D CA 0.321 54.360 54.000 0.064 0.000 0.884 93 D CB -0.787 40.092 40.800 0.130 0.000 1.034 93 D HN 0.093 nan 8.370 nan 0.000 0.473 94 F N 0.190 120.126 119.950 -0.023 0.000 2.532 94 F HA 0.362 4.897 4.527 0.013 0.000 0.321 94 F C -1.768 173.984 175.800 -0.081 0.000 1.089 94 F CA -2.516 55.459 58.000 -0.043 0.000 0.926 94 F CB 1.580 40.555 39.000 -0.042 0.000 1.168 94 F HN -0.248 nan 8.300 nan 0.000 0.459 95 P HA -0.081 nan 4.420 nan 0.000 0.238 95 P C -0.289 176.925 177.300 -0.143 0.000 1.175 95 P CA 1.085 64.119 63.100 -0.110 0.000 0.757 95 P CB 0.112 31.777 31.700 -0.058 0.000 0.839 96 E N -0.619 119.529 120.200 -0.086 0.000 2.651 96 E HA 0.101 4.459 4.350 0.014 0.000 0.208 96 E C -0.466 176.075 176.600 -0.098 0.000 0.997 96 E CA -0.089 56.265 56.400 -0.076 0.000 1.020 96 E CB 0.332 30.006 29.700 -0.043 0.000 1.052 96 E HN 0.315 nan 8.360 nan 0.000 0.465 97 D N 1.581 121.913 120.400 -0.113 0.000 2.249 97 D HA 0.165 4.814 4.640 0.014 0.000 0.246 97 D C -0.534 175.690 176.300 -0.127 0.000 1.114 97 D CA -0.150 53.744 54.000 -0.176 0.000 0.854 97 D CB 1.321 41.981 40.800 -0.233 0.000 1.132 97 D HN -0.158 nan 8.370 nan 0.000 0.461 98 D N 1.534 121.821 120.400 -0.189 0.000 2.359 98 D HA 0.087 4.735 4.640 0.014 0.000 0.230 98 D C -0.055 176.153 176.300 -0.154 0.000 1.118 98 D CA -0.364 53.579 54.000 -0.094 0.000 0.844 98 D CB 0.354 41.107 40.800 -0.077 0.000 1.059 98 D HN 0.303 nan 8.370 nan 0.000 0.493 99 Y N 1.132 121.453 120.300 0.035 0.000 2.470 99 Y HA 0.129 4.690 4.550 0.017 0.000 0.284 99 Y C 1.044 177.077 175.900 0.221 0.000 1.188 99 Y CA -0.190 58.016 58.100 0.176 0.000 1.269 99 Y CB 0.192 38.739 38.460 0.145 0.000 1.094 99 Y HN 0.185 nan 8.280 nan 0.000 0.518 100 S N 2.046 117.880 115.700 0.224 0.000 2.558 100 S HA -0.092 4.386 4.470 0.014 0.000 0.293 100 S C 0.505 175.235 174.600 0.216 0.000 1.292 100 S CA 0.158 58.476 58.200 0.196 0.000 1.063 100 S CB -0.114 63.174 63.200 0.147 0.000 0.831 100 S HN 0.607 nan 8.310 nan 0.000 0.499 101 N N 0.705 119.458 118.700 0.088 0.000 2.815 101 N HA -0.148 4.600 4.740 0.014 0.000 0.248 101 N C -1.068 174.228 175.510 -0.357 0.000 1.110 101 N CA 0.481 53.416 53.050 -0.192 0.000 0.699 101 N CB -1.102 37.475 38.487 0.150 0.000 1.040 101 N HN 0.701 nan 8.380 nan 0.000 0.555 102 D N 1.123 121.320 120.400 -0.338 0.000 2.470 102 D HA 0.457 5.105 4.640 0.014 0.000 0.226 102 D C -0.539 175.480 176.300 -0.468 0.000 1.196 102 D CA -0.020 53.715 54.000 -0.441 0.000 0.979 102 D CB 0.025 40.796 40.800 -0.049 0.000 1.059 102 D HN 0.271 nan 8.370 nan 0.000 0.515 103 L N 3.136 124.035 121.223 -0.540 0.000 2.505 103 L HA 0.602 4.950 4.340 0.014 0.000 0.259 103 L C -1.581 175.183 176.870 -0.176 0.000 0.952 103 L CA -0.597 54.017 54.840 -0.377 0.000 0.840 103 L CB 1.990 43.708 42.059 -0.569 0.000 1.358 103 L HN 0.350 nan 8.230 nan 0.000 0.409 104 M N 4.263 123.863 119.600 -0.000 0.000 2.413 104 M HA 0.586 5.074 4.480 0.014 0.000 0.287 104 M C -2.217 174.179 176.300 0.160 0.000 1.186 104 M CA -0.445 54.935 55.300 0.132 0.000 0.927 104 M CB 1.977 34.608 32.600 0.050 0.000 1.715 104 M HN 0.512 nan 8.290 nan 0.000 0.478 105 L N 4.637 125.993 121.223 0.222 0.000 2.313 105 L HA 0.592 4.940 4.340 0.014 0.000 0.283 105 L C -1.444 175.569 176.870 0.239 0.000 1.013 105 L CA -0.852 54.106 54.840 0.197 0.000 0.816 105 L CB 1.805 43.894 42.059 0.049 0.000 1.236 105 L HN 0.574 nan 8.230 nan 0.000 0.419 106 L N 4.174 125.504 121.223 0.178 0.000 2.322 106 L HA 0.505 4.853 4.340 0.014 0.000 0.281 106 L C -0.146 176.716 176.870 -0.013 0.000 1.014 106 L CA -0.160 54.685 54.840 0.008 0.000 0.815 106 L CB 1.667 43.621 42.059 -0.175 0.000 1.247 106 L HN 0.479 nan 8.230 nan 0.000 0.421 107 R N 3.710 124.084 120.500 -0.210 0.000 2.338 107 R HA 0.624 4.972 4.340 0.014 0.000 0.317 107 R C -1.038 175.061 176.300 -0.335 0.000 0.968 107 R CA -0.647 55.109 56.100 -0.574 0.000 0.849 107 R CB 0.750 30.504 30.300 -0.909 0.000 1.128 107 R HN 0.596 nan 8.270 nan 0.000 0.448 108 L N 3.283 124.322 121.223 -0.307 0.000 2.439 108 L HA 0.099 4.447 4.340 0.014 0.000 0.269 108 L C 1.732 178.510 176.870 -0.154 0.000 1.179 108 L CA -0.201 54.538 54.840 -0.168 0.000 0.828 108 L CB 1.398 43.384 42.059 -0.123 0.000 1.106 108 L HN 0.843 nan 8.230 nan 0.000 0.467 109 S N 0.723 116.374 115.700 -0.082 0.000 2.428 109 S HA -0.004 4.475 4.470 0.014 0.000 0.230 109 S C 0.656 175.218 174.600 -0.064 0.000 1.014 109 S CA 0.608 58.769 58.200 -0.064 0.000 0.957 109 S CB 0.086 63.274 63.200 -0.020 0.000 0.784 109 S HN 0.630 nan 8.310 nan 0.000 0.499 110 K N 1.366 121.730 120.400 -0.060 0.000 2.464 110 K HA 0.507 4.835 4.320 0.014 0.000 0.253 110 K C -3.232 173.330 176.600 -0.062 0.000 0.933 110 K CA -2.463 53.791 56.287 -0.054 0.000 0.801 110 K CB 2.081 34.557 32.500 -0.040 0.000 1.271 110 K HN -0.013 nan 8.250 nan 0.000 0.430 111 P HA 0.009 nan 4.420 nan 0.000 0.269 111 P C -1.174 176.106 177.300 -0.032 0.000 1.209 111 P CA -0.098 62.971 63.100 -0.051 0.000 0.776 111 P CB 0.655 32.332 31.700 -0.038 0.000 0.876 112 A N 2.263 125.072 122.820 -0.019 0.000 2.371 112 A HA 0.279 4.607 4.320 0.014 0.000 0.257 112 A C -0.172 177.412 177.584 0.001 0.000 1.089 112 A CA -0.299 51.737 52.037 -0.003 0.000 0.794 112 A CB -0.074 18.936 19.000 0.018 0.000 1.029 112 A HN 0.431 nan 8.150 nan 0.000 0.488 113 D N 1.556 121.956 120.400 -0.001 0.000 2.225 113 D HA 0.329 4.978 4.640 0.014 0.000 0.248 113 D C 0.070 176.377 176.300 0.012 0.000 1.096 113 D CA -0.021 53.980 54.000 0.001 0.000 0.863 113 D CB 0.930 41.724 40.800 -0.008 0.000 1.156 113 D HN 0.223 nan 8.370 nan 0.000 0.450 114 I N 2.521 123.102 120.570 0.017 0.000 2.471 114 I HA 0.120 4.298 4.170 0.014 0.000 0.286 114 I C 1.272 177.399 176.117 0.017 0.000 1.079 114 I CA 0.023 61.338 61.300 0.025 0.000 1.398 114 I CB -0.069 37.949 38.000 0.031 0.000 1.403 114 I HN 0.389 nan 8.210 nan 0.000 0.530 115 T N 1.348 115.912 114.554 0.016 0.000 2.626 115 T HA 0.378 4.737 4.350 0.014 0.000 0.279 115 T C 0.387 175.091 174.700 0.007 0.000 0.983 115 T CA -0.646 61.459 62.100 0.007 0.000 1.059 115 T CB 1.631 70.500 68.868 0.001 0.000 1.396 115 T HN 0.452 nan 8.240 nan 0.000 0.519 116 D N 0.189 120.588 120.400 -0.001 0.000 2.328 116 D HA 0.196 4.845 4.640 0.014 0.000 0.226 116 D C 1.263 177.552 176.300 -0.018 0.000 1.066 116 D CA 0.397 54.394 54.000 -0.005 0.000 0.861 116 D CB 0.372 41.167 40.800 -0.007 0.000 0.912 116 D HN 0.354 nan 8.370 nan 0.000 0.521 117 V N -0.779 119.124 119.914 -0.019 0.000 3.485 117 V HA 0.125 4.253 4.120 0.014 0.000 0.280 117 V C 0.463 176.537 176.094 -0.032 0.000 1.495 117 V CA -0.073 62.206 62.300 -0.036 0.000 1.018 117 V CB 1.460 33.264 31.823 -0.030 0.000 0.818 117 V HN -0.178 nan 8.190 nan 0.000 0.436 118 V N 2.579 122.491 119.914 -0.003 0.000 2.443 118 V HA 0.624 4.752 4.120 0.014 0.000 0.293 118 V C -0.587 175.536 176.094 0.049 0.000 1.021 118 V CA -0.494 61.819 62.300 0.022 0.000 0.848 118 V CB 1.734 33.576 31.823 0.031 0.000 0.998 118 V HN 0.274 nan 8.190 nan 0.000 0.424 119 K N 4.871 125.323 120.400 0.088 0.000 2.502 119 K HA 0.639 4.967 4.320 0.014 0.000 0.257 119 K C -3.018 173.713 176.600 0.219 0.000 0.938 119 K CA -1.829 54.543 56.287 0.141 0.000 0.819 119 K CB 3.107 35.709 32.500 0.170 0.000 1.333 119 K HN 0.252 nan 8.250 nan 0.000 0.434 120 P HA 0.472 nan 4.420 nan 0.000 0.282 120 P C -0.726 176.683 177.300 0.182 0.000 1.287 120 P CA -0.706 62.501 63.100 0.177 0.000 0.792 120 P CB 0.880 32.648 31.700 0.113 0.000 1.163 121 I N -0.903 119.713 120.570 0.077 0.000 2.722 121 I HA 0.316 4.494 4.170 0.014 0.000 0.295 121 I C -0.605 175.458 176.117 -0.089 0.000 1.161 121 I CA -0.714 60.539 61.300 -0.078 0.000 1.032 121 I CB 2.062 39.837 38.000 -0.374 0.000 1.244 121 I HN 0.344 nan 8.210 nan 0.000 0.421 122 T N 4.491 118.983 114.554 -0.105 0.000 2.907 122 T HA 0.372 4.730 4.350 0.014 0.000 0.298 122 T C -0.001 174.644 174.700 -0.092 0.000 1.017 122 T CA -0.650 61.403 62.100 -0.078 0.000 1.118 122 T CB 0.901 69.731 68.868 -0.063 0.000 0.948 122 T HN 0.306 nan 8.240 nan 0.000 0.531 123 L N 3.484 124.669 121.223 -0.063 0.000 2.473 123 L HA 0.352 4.701 4.340 0.014 0.000 0.268 123 L C -1.770 175.071 176.870 -0.049 0.000 1.215 123 L CA -1.686 53.123 54.840 -0.052 0.000 0.823 123 L CB -0.637 41.401 42.059 -0.035 0.000 1.099 123 L HN 0.620 nan 8.230 nan 0.000 0.483 124 P HA 0.219 nan 4.420 nan 0.000 0.270 124 P C -0.767 176.519 177.300 -0.024 0.000 1.223 124 P CA -0.290 62.789 63.100 -0.034 0.000 0.785 124 P CB 0.389 32.077 31.700 -0.020 0.000 0.923 129 E N 1.143 121.338 120.200 -0.008 0.000 2.383 129 E HA 0.241 4.599 4.350 0.014 0.000 0.264 129 E C -2.135 174.462 176.600 -0.006 0.000 1.050 129 E CA -1.579 54.819 56.400 -0.005 0.000 0.896 129 E CB 0.520 30.218 29.700 -0.002 0.000 0.982 129 E HN 0.260 nan 8.360 nan 0.000 0.424 130 P HA 0.145 nan 4.420 nan 0.000 0.280 130 P C -0.789 176.509 177.300 -0.004 0.000 1.244 130 P CA -0.084 63.010 63.100 -0.009 0.000 0.784 130 P CB 0.574 32.268 31.700 -0.009 0.000 0.913 131 K N 2.676 123.072 120.400 -0.006 0.000 2.201 131 K HA 0.350 4.678 4.320 0.014 0.000 0.278 131 K C 0.063 176.663 176.600 -0.000 0.000 1.027 131 K CA -0.686 55.600 56.287 -0.002 0.000 0.909 131 K CB 0.771 33.270 32.500 -0.003 0.000 1.062 131 K HN 0.404 nan 8.250 nan 0.000 0.465 132 L N 1.507 122.733 121.223 0.005 0.000 2.485 132 L HA 0.023 4.371 4.340 0.014 0.000 0.275 132 L C 1.354 178.228 176.870 0.007 0.000 1.207 132 L CA 0.724 55.569 54.840 0.008 0.000 0.855 132 L CB 0.180 42.247 42.059 0.013 0.000 1.114 132 L HN 1.099 nan 8.230 nan 0.000 0.485 133 G N 1.848 110.653 108.800 0.008 0.000 2.157 133 G HA2 -0.241 3.727 3.960 0.014 0.000 0.248 133 G HA3 -0.241 3.727 3.960 0.014 0.000 0.248 133 G C 0.288 175.191 174.900 0.004 0.000 0.979 133 G CA 0.123 45.228 45.100 0.009 0.000 0.650 133 G HN 0.555 nan 8.290 nan 0.000 0.529 134 S N 0.273 115.972 115.700 -0.002 0.000 2.632 134 S HA 0.618 5.096 4.470 0.014 0.000 0.267 134 S C 0.581 175.176 174.600 -0.009 0.000 1.276 134 S CA 0.328 58.524 58.200 -0.007 0.000 0.998 134 S CB 1.151 64.343 63.200 -0.014 0.000 0.953 134 S HN 0.434 nan 8.310 nan 0.000 0.547 135 T N 1.957 116.506 114.554 -0.008 0.000 2.767 135 T HA 0.445 4.803 4.350 0.014 0.000 0.288 135 T C -0.296 174.394 174.700 -0.018 0.000 0.963 135 T CA -0.442 61.654 62.100 -0.007 0.000 1.019 135 T CB -0.138 68.731 68.868 0.001 0.000 0.923 135 T HN 0.582 nan 8.240 nan 0.000 0.468 136 c N 3.469 122.053 118.600 -0.028 0.000 2.529 136 c HA 0.744 5.322 4.570 0.014 0.000 0.329 136 c C -0.173 173.901 174.090 -0.027 0.000 1.194 136 c CA -0.995 55.304 56.329 -0.049 0.000 1.779 136 c CB 0.983 43.425 42.510 -0.114 0.000 2.322 136 c HN 0.708 nan 8.230 nan 0.000 0.500 137 L N 2.093 123.310 121.223 -0.011 0.000 2.334 137 L HA 0.846 5.194 4.340 0.014 0.000 0.272 137 L C 0.119 177.008 176.870 0.032 0.000 1.020 137 L CA 0.064 54.921 54.840 0.030 0.000 0.812 137 L CB 1.487 43.591 42.059 0.076 0.000 1.264 137 L HN 0.925 nan 8.230 nan 0.000 0.439 138 A N 1.355 124.214 122.820 0.064 0.000 2.455 138 A HA 0.694 5.022 4.320 0.014 0.000 0.300 138 A C -0.350 177.293 177.584 0.100 0.000 1.040 138 A CA -0.232 51.867 52.037 0.103 0.000 0.697 138 A CB 1.262 20.342 19.000 0.133 0.000 1.265 138 A HN 0.746 nan 8.150 nan 0.000 0.407 158 V N 3.280 123.216 119.914 0.037 0.000 2.735 158 V HA 0.631 4.759 4.120 0.014 0.000 0.310 158 V C -0.564 175.553 176.094 0.038 0.000 1.061 158 V CA -0.260 62.064 62.300 0.039 0.000 0.913 158 V CB 2.207 34.064 31.823 0.057 0.000 1.005 158 V HN 0.828 nan 8.190 nan 0.000 0.428 159 N N 4.932 123.650 118.700 0.030 0.000 2.415 159 N HA 0.460 5.208 4.740 0.014 0.000 0.250 159 N C -0.633 174.898 175.510 0.034 0.000 1.127 159 N CA 0.041 53.106 53.050 0.025 0.000 0.945 159 N CB 0.041 38.537 38.487 0.015 0.000 1.196 159 N HN 0.606 nan 8.380 nan 0.000 0.499 160 L N 1.312 122.551 121.223 0.028 0.000 2.376 160 L HA 0.571 4.920 4.340 0.014 0.000 0.267 160 L C 0.333 177.212 176.870 0.015 0.000 1.035 160 L CA -0.966 53.894 54.840 0.032 0.000 0.800 160 L CB 1.235 43.303 42.059 0.014 0.000 1.290 160 L HN 0.269 nan 8.230 nan 0.000 0.462 161 K N 0.933 121.347 120.400 0.023 0.000 2.443 161 K HA 0.398 4.726 4.320 0.014 0.000 0.252 161 K C -1.460 175.146 176.600 0.010 0.000 0.933 161 K CA -0.852 55.444 56.287 0.015 0.000 0.792 161 K CB 1.943 34.460 32.500 0.029 0.000 1.185 161 K HN 0.293 nan 8.250 nan 0.000 0.425 162 L N 6.098 127.318 121.223 -0.004 0.000 2.433 162 L HA 0.258 4.606 4.340 0.014 0.000 0.284 162 L C -0.976 175.905 176.870 0.018 0.000 1.120 162 L CA 0.276 55.114 54.840 -0.003 0.000 0.879 162 L CB -0.163 41.886 42.059 -0.017 0.000 1.232 162 L HN 0.534 nan 8.230 nan 0.000 0.454 163 L N 6.124 127.368 121.223 0.035 0.000 2.416 163 L HA 0.527 4.875 4.340 0.014 0.000 0.262 163 L C -1.945 174.949 176.870 0.041 0.000 1.093 163 L CA -2.080 52.783 54.840 0.039 0.000 0.801 163 L CB 0.330 42.418 42.059 0.048 0.000 1.191 163 L HN 0.424 nan 8.230 nan 0.000 0.459 164 P HA 0.117 nan 4.420 nan 0.000 0.271 164 P C -0.291 177.035 177.300 0.044 0.000 1.216 164 P CA -0.159 62.963 63.100 0.036 0.000 0.776 164 P CB 0.461 32.179 31.700 0.030 0.000 0.881 165 N N 1.493 120.221 118.700 0.046 0.000 2.322 165 N HA -0.198 4.550 4.740 0.014 0.000 0.189 165 N C 1.110 176.649 175.510 0.048 0.000 1.012 165 N CA 1.280 54.362 53.050 0.052 0.000 0.880 165 N CB -0.355 38.163 38.487 0.052 0.000 0.967 165 N HN 0.596 nan 8.380 nan 0.000 0.439 166 E N 0.026 120.251 120.200 0.042 0.000 2.106 166 E HA -0.118 4.240 4.350 0.014 0.000 0.192 166 E C 0.830 177.455 176.600 0.042 0.000 0.984 166 E CA 0.917 57.341 56.400 0.040 0.000 0.806 166 E CB -0.035 29.685 29.700 0.034 0.000 0.750 166 E HN 0.374 nan 8.360 nan 0.000 0.458 167 D N -0.008 120.417 120.400 0.041 0.000 2.309 167 D HA -0.117 4.531 4.640 0.014 0.000 0.212 167 D C 1.519 177.845 176.300 0.043 0.000 0.968 167 D CA 0.652 54.676 54.000 0.039 0.000 0.882 167 D CB -0.142 40.682 40.800 0.039 0.000 0.918 167 D HN 0.229 nan 8.370 nan 0.000 0.503 168 c N -0.069 118.560 118.600 0.048 0.000 2.524 168 c HA -0.015 4.563 4.570 0.014 0.000 0.284 168 c C 2.369 176.486 174.090 0.044 0.000 1.346 168 c CA -0.124 56.233 56.329 0.048 0.000 1.739 168 c CB -0.284 42.261 42.510 0.057 0.000 2.119 168 c HN 0.265 nan 8.230 nan 0.000 0.501 169 D N 1.382 121.810 120.400 0.047 0.000 2.149 169 D HA -0.186 4.462 4.640 0.014 0.000 0.198 169 D C 2.185 178.537 176.300 0.087 0.000 0.990 169 D CA 1.197 55.228 54.000 0.052 0.000 0.839 169 D CB -0.253 40.578 40.800 0.053 0.000 0.948 169 D HN 0.544 nan 8.370 nan 0.000 0.460 170 K N -0.231 120.214 120.400 0.075 0.000 2.515 170 K HA 0.022 4.350 4.320 0.014 0.000 0.196 170 K C 0.515 177.168 176.600 0.087 0.000 1.038 170 K CA 0.876 57.212 56.287 0.080 0.000 0.967 170 K CB 0.043 32.573 32.500 0.050 0.000 0.780 170 K HN 0.058 nan 8.250 nan 0.000 0.483 171 A N 1.467 124.335 122.820 0.081 0.000 3.003 171 A HA 0.082 4.410 4.320 0.014 0.000 0.301 171 A C -0.545 177.104 177.584 0.108 0.000 1.280 171 A CA -0.542 51.539 52.037 0.074 0.000 0.973 171 A CB -0.700 18.323 19.000 0.037 0.000 1.110 171 A HN 0.479 nan 8.150 nan 0.000 0.590 172 H N 0.398 119.480 119.070 0.020 0.000 1.593 172 H HA -0.191 4.373 4.556 0.013 0.000 0.338 172 H C 1.085 176.434 175.328 0.035 0.000 0.774 172 H CA 1.481 57.544 56.048 0.024 0.000 1.138 172 H CB -0.131 29.640 29.762 0.016 0.000 1.480 172 H HN 0.808 nan 8.280 nan 0.000 0.311 173 E N 0.292 120.498 120.200 0.011 0.000 2.175 173 E HA 0.075 4.433 4.350 0.014 0.000 0.195 173 E C 0.300 176.910 176.600 0.017 0.000 0.934 173 E CA 0.687 57.121 56.400 0.057 0.000 0.870 173 E CB 0.521 30.277 29.700 0.093 0.000 0.838 173 E HN 0.473 nan 8.360 nan 0.000 0.474 174 M N -1.275 118.311 119.600 -0.023 0.000 2.843 174 M HA 0.390 4.878 4.480 0.014 0.000 0.273 174 M C -1.000 175.263 176.300 -0.060 0.000 1.286 174 M CA -0.939 54.349 55.300 -0.020 0.000 0.807 174 M CB 1.388 34.038 32.600 0.083 0.000 1.684 174 M HN -0.389 nan 8.290 nan 0.000 0.458 175 K N 1.022 121.413 120.400 -0.015 0.000 2.297 175 K HA 0.583 4.912 4.320 0.014 0.000 0.286 175 K C -1.633 174.986 176.600 0.031 0.000 1.053 175 K CA -0.399 55.875 56.287 -0.021 0.000 0.940 175 K CB 0.927 33.418 32.500 -0.016 0.000 1.019 175 K HN 0.554 nan 8.250 nan 0.000 0.475 176 V N 4.465 124.392 119.914 0.021 0.000 2.370 176 V HA 0.268 4.396 4.120 0.014 0.000 0.283 176 V C 0.198 176.322 176.094 0.049 0.000 1.023 176 V CA -0.554 61.775 62.300 0.047 0.000 0.857 176 V CB 1.291 33.140 31.823 0.044 0.000 0.985 176 V HN 1.024 nan 8.190 nan 0.000 0.443 177 T N -0.205 114.388 114.554 0.065 0.000 2.926 177 T HA 0.363 4.722 4.350 0.014 0.000 0.289 177 T C 0.726 175.464 174.700 0.064 0.000 1.054 177 T CA -0.306 61.830 62.100 0.059 0.000 1.015 177 T CB 1.685 70.592 68.868 0.065 0.000 1.167 177 T HN 0.585 nan 8.240 nan 0.000 0.526 178 D N 0.779 121.209 120.400 0.050 0.000 2.311 178 D HA -0.015 4.633 4.640 0.014 0.000 0.212 178 D C 1.562 177.898 176.300 0.060 0.000 0.972 178 D CA 1.140 55.167 54.000 0.044 0.000 0.887 178 D CB -0.624 40.190 40.800 0.023 0.000 0.915 178 D HN 0.726 nan 8.370 nan 0.000 0.497 179 A N -0.668 122.204 122.820 0.088 0.000 2.411 179 A HA 0.398 4.726 4.320 0.014 0.000 0.251 179 A C 0.471 178.173 177.584 0.196 0.000 1.317 179 A CA -0.231 51.897 52.037 0.152 0.000 0.904 179 A CB -0.490 18.631 19.000 0.201 0.000 0.993 179 A HN 0.180 nan 8.150 nan 0.000 0.504 180 M N -0.868 118.816 119.600 0.140 0.000 2.631 180 M HA 0.559 5.047 4.480 0.014 0.000 0.288 180 M C -0.983 175.392 176.300 0.125 0.000 1.260 180 M CA -0.338 55.045 55.300 0.138 0.000 0.842 180 M CB 2.196 34.871 32.600 0.125 0.000 1.743 180 M HN 0.058 nan 8.290 nan 0.000 0.461 181 L N 0.170 121.482 121.223 0.149 0.000 2.286 181 L HA 0.736 5.085 4.340 0.014 0.000 0.265 181 L C -1.287 175.694 176.870 0.184 0.000 1.012 181 L CA -0.858 54.065 54.840 0.137 0.000 0.818 181 L CB 2.346 44.475 42.059 0.116 0.000 1.337 181 L HN 0.762 nan 8.230 nan 0.000 0.438 182 c N 1.754 120.444 118.600 0.150 0.000 2.397 182 c HA 0.876 5.454 4.570 0.014 0.000 0.325 182 c C -0.239 173.941 174.090 0.150 0.000 1.201 182 c CA -0.336 56.096 56.329 0.171 0.000 1.377 182 c CB 0.344 42.920 42.510 0.109 0.000 2.038 182 c HN 0.826 nan 8.230 nan 0.000 0.457 183 A N 3.999 126.958 122.820 0.232 0.000 2.386 183 A HA 0.979 5.307 4.320 0.014 0.000 0.311 183 A C -0.279 177.411 177.584 0.177 0.000 1.068 183 A CA -0.059 52.059 52.037 0.135 0.000 0.743 183 A CB 1.505 20.477 19.000 -0.047 0.000 1.258 183 A HN 1.617 nan 8.150 nan 0.000 0.429 184 G N 0.328 109.194 108.800 0.110 0.000 2.682 184 G HA2 0.528 4.497 3.960 0.014 0.000 0.300 184 G HA3 0.528 4.497 3.960 0.014 0.000 0.300 184 G C -0.475 174.490 174.900 0.108 0.000 1.391 184 G CA -0.319 44.847 45.100 0.111 0.000 0.990 184 G HN 0.858 nan 8.290 nan 0.000 0.501 185 E N 0.370 120.651 120.200 0.135 0.000 3.638 185 E HA 0.601 4.959 4.350 0.014 0.000 0.289 185 E C 1.004 177.725 176.600 0.202 0.000 1.464 185 E CA 0.782 57.276 56.400 0.157 0.000 1.396 185 E CB 0.843 30.665 29.700 0.203 0.000 1.303 185 E HN 1.321 nan 8.360 nan 0.000 0.785 186 G N -1.567 107.137 108.800 -0.160 0.000 2.341 186 G HA2 -0.093 3.876 3.960 0.014 0.000 0.196 186 G HA3 -0.093 3.876 3.960 0.014 0.000 0.196 186 G C 0.349 175.106 174.900 -0.239 0.000 1.231 186 G CA 0.100 45.061 45.100 -0.232 0.000 1.155 186 G HN 0.733 nan 8.290 nan 0.000 0.529 187 G N -0.574 108.071 108.800 -0.258 0.000 2.798 187 G HA2 0.546 4.514 3.960 0.014 0.000 0.200 187 G HA3 0.546 4.514 3.960 0.014 0.000 0.200 187 G C 0.874 175.672 174.900 -0.170 0.000 1.092 187 G CA 1.832 46.849 45.100 -0.139 0.000 0.800 187 G HN 1.933 nan 8.290 nan 0.000 0.566 188 S N -0.763 114.770 115.700 -0.279 0.000 2.532 188 S HA 0.773 5.251 4.470 0.014 0.000 0.301 188 S C -1.321 173.038 174.600 -0.401 0.000 1.083 188 S CA -0.742 57.352 58.200 -0.177 0.000 1.025 188 S CB 1.507 64.667 63.200 -0.067 0.000 1.056 188 S HN 0.142 nan 8.310 nan 0.000 0.494 189 Y N 0.762 121.067 120.300 0.009 0.000 2.587 189 Y HA 0.597 5.149 4.550 0.004 0.000 0.337 189 Y C 1.046 176.953 175.900 0.012 0.000 1.065 189 Y CA -0.709 57.399 58.100 0.012 0.000 1.126 189 Y CB 1.677 40.145 38.460 0.014 0.000 1.279 189 Y HN 0.849 nan 8.280 nan 0.000 0.489 190 T N -2.479 112.171 114.554 0.160 0.000 2.944 190 T HA 0.410 4.768 4.350 0.014 0.000 0.284 190 T C -0.793 173.962 174.700 0.092 0.000 1.010 190 T CA -0.830 61.327 62.100 0.095 0.000 1.025 190 T CB 1.369 70.275 68.868 0.064 0.000 1.079 190 T HN 0.789 nan 8.240 nan 0.000 0.516 191 c N 2.914 121.551 118.600 0.062 0.000 2.317 191 c HA 0.610 5.188 4.570 0.014 0.000 0.306 191 c C -0.784 173.335 174.090 0.048 0.000 1.087 191 c CA -0.348 56.009 56.329 0.047 0.000 1.529 191 c CB -1.713 40.815 42.510 0.030 0.000 1.880 191 c HN 0.842 nan 8.230 nan 0.000 0.417 192 E N 3.134 123.373 120.200 0.065 0.000 2.340 192 E HA 0.437 4.795 4.350 0.014 0.000 0.273 192 E C -1.106 175.566 176.600 0.120 0.000 0.891 192 E CA -0.463 55.982 56.400 0.074 0.000 0.757 192 E CB 2.021 31.761 29.700 0.067 0.000 1.231 192 E HN 0.784 nan 8.360 nan 0.000 0.439 193 H N 1.542 120.609 119.070 -0.005 0.000 3.289 193 H HA 0.129 4.689 4.556 0.007 0.000 0.330 193 H C -1.747 173.587 175.328 0.010 0.000 1.187 193 H CA -0.331 55.697 56.048 -0.034 0.000 1.601 193 H CB 0.959 30.644 29.762 -0.129 0.000 1.997 193 H HN 0.471 nan 8.280 nan 0.000 0.489 194 D N 3.201 123.451 120.400 -0.249 0.000 2.485 194 D HA 0.177 4.825 4.640 0.014 0.000 0.229 194 D C -0.421 175.783 176.300 -0.160 0.000 1.101 194 D CA -0.126 53.827 54.000 -0.078 0.000 0.906 194 D CB 0.812 41.661 40.800 0.082 0.000 1.019 194 D HN 0.222 nan 8.370 nan 0.000 0.516 195 S N 2.222 117.874 115.700 -0.081 0.000 2.546 195 S HA 0.403 4.882 4.470 0.014 0.000 0.290 195 S C 1.530 176.113 174.600 -0.029 0.000 1.262 195 S CA 0.507 58.718 58.200 0.018 0.000 1.083 195 S CB 0.755 64.153 63.200 0.329 0.000 0.859 195 S HN 0.790 nan 8.310 nan 0.000 0.495 196 G N 2.768 111.543 108.800 -0.042 0.000 2.175 196 G HA2 -0.181 3.787 3.960 0.014 0.000 0.244 196 G HA3 -0.181 3.787 3.960 0.014 0.000 0.244 196 G C 0.396 175.278 174.900 -0.030 0.000 0.982 196 G CA -0.255 44.808 45.100 -0.061 0.000 0.641 196 G HN 1.103 nan 8.290 nan 0.000 0.527 197 G N 0.439 109.245 108.800 0.010 0.000 2.527 197 G HA2 0.556 4.525 3.960 0.014 0.000 0.248 197 G HA3 0.556 4.525 3.960 0.014 0.000 0.248 197 G C -2.080 172.905 174.900 0.142 0.000 1.231 197 G CA -0.505 44.647 45.100 0.086 0.000 0.838 197 G HN 0.260 nan 8.290 nan 0.000 0.570 198 P HA 0.265 nan 4.420 nan 0.000 0.274 198 P C -0.660 176.720 177.300 0.134 0.000 1.231 198 P CA -0.531 62.659 63.100 0.151 0.000 0.790 198 P CB 1.212 33.034 31.700 0.203 0.000 0.951 199 L N 3.889 125.129 121.223 0.027 0.000 2.342 199 L HA 0.506 4.854 4.340 0.014 0.000 0.276 199 L C -1.238 175.577 176.870 -0.091 0.000 0.997 199 L CA -0.211 54.564 54.840 -0.110 0.000 0.838 199 L CB 0.444 42.292 42.059 -0.351 0.000 1.224 199 L HN 0.206 nan 8.230 nan 0.000 0.416 200 I N 5.151 125.690 120.570 -0.051 0.000 2.330 200 I HA 0.325 4.503 4.170 0.014 0.000 0.286 200 I C -0.664 175.420 176.117 -0.056 0.000 1.025 200 I CA -0.069 61.191 61.300 -0.067 0.000 1.197 200 I CB 0.949 38.922 38.000 -0.044 0.000 1.358 200 I HN 0.582 nan 8.210 nan 0.000 0.467 201 c N 5.451 124.007 118.600 -0.073 0.000 2.295 201 c HA 0.432 5.011 4.570 0.014 0.000 0.331 201 c C 0.204 174.269 174.090 -0.042 0.000 1.280 201 c CA -0.643 55.653 56.329 -0.055 0.000 1.746 201 c CB -0.187 42.285 42.510 -0.063 0.000 2.328 201 c HN 0.783 nan 8.230 nan 0.000 0.521 208 I N -0.437 120.076 120.570 -0.096 0.000 2.562 208 I HA 0.794 4.972 4.170 0.014 0.000 0.301 208 I C -0.272 175.753 176.117 -0.153 0.000 1.003 208 I CA -1.380 59.842 61.300 -0.131 0.000 1.127 208 I CB 2.046 39.994 38.000 -0.087 0.000 1.304 208 I HN -0.094 nan 8.210 nan 0.000 0.446 209 L N 5.069 126.173 121.223 -0.199 0.000 2.477 209 L HA 0.144 4.493 4.340 0.014 0.000 0.272 209 L C 0.725 177.532 176.870 -0.104 0.000 1.157 209 L CA 0.951 55.680 54.840 -0.184 0.000 0.889 209 L CB 0.206 42.138 42.059 -0.211 0.000 1.158 209 L HN 0.693 nan 8.230 nan 0.000 0.473 210 Q N 3.782 123.532 119.800 -0.083 0.000 2.245 210 Q HA 0.415 4.764 4.340 0.014 0.000 0.250 210 Q C 0.350 176.338 176.000 -0.019 0.000 0.830 210 Q CA 0.579 56.353 55.803 -0.049 0.000 0.950 210 Q CB 1.584 30.288 28.738 -0.057 0.000 1.124 210 Q HN 0.830 nan 8.270 nan 0.000 0.502 211 G N 0.029 108.816 108.800 -0.021 0.000 2.645 211 G HA2 0.664 4.632 3.960 0.014 0.000 0.292 211 G HA3 0.664 4.632 3.960 0.014 0.000 0.292 211 G C -1.685 173.265 174.900 0.083 0.000 1.415 211 G CA -0.464 44.662 45.100 0.044 0.000 0.785 211 G HN 0.008 nan 8.290 nan 0.000 0.483 212 I N 0.931 121.591 120.570 0.149 0.000 2.548 212 I HA 0.240 4.418 4.170 0.014 0.000 0.287 212 I C 0.011 176.239 176.117 0.186 0.000 1.103 212 I CA -0.555 60.826 61.300 0.135 0.000 1.049 212 I CB 2.366 40.384 38.000 0.030 0.000 1.232 212 I HN 0.456 nan 8.210 nan 0.000 0.429 213 T N 4.384 119.058 114.554 0.199 0.000 2.778 213 T HA -0.005 4.353 4.350 0.014 0.000 0.282 213 T C 0.414 175.093 174.700 -0.036 0.000 0.983 213 T CA 0.563 62.616 62.100 -0.078 0.000 1.193 213 T CB 0.499 69.254 68.868 -0.188 0.000 0.938 213 T HN 0.619 nan 8.240 nan 0.000 0.523 214 S N 2.089 117.755 115.700 -0.058 0.000 2.566 214 S HA 0.423 4.901 4.470 0.014 0.000 0.277 214 S C -0.037 174.611 174.600 0.080 0.000 1.150 214 S CA -0.980 57.282 58.200 0.103 0.000 1.032 214 S CB 0.205 63.438 63.200 0.056 0.000 1.157 214 S HN 0.727 nan 8.310 nan 0.000 0.507 215 W N 0.364 121.423 121.300 -0.402 0.000 2.226 215 W HA 0.439 5.115 4.660 0.026 0.000 0.352 215 W C 0.419 176.721 176.519 -0.362 0.000 1.277 215 W CA 1.602 58.570 57.345 -0.630 0.000 1.305 215 W CB -0.175 28.442 29.460 -1.404 0.000 1.193 215 W HN 0.774 nan 8.180 nan 0.000 0.596 216 G N 3.319 111.298 108.800 -1.368 0.000 2.429 216 G HA2 0.305 4.273 3.960 0.014 0.000 0.300 216 G HA3 0.305 4.273 3.960 0.014 0.000 0.300 216 G C -3.142 170.655 174.900 -1.838 0.000 1.598 216 G CA -1.372 42.895 45.100 -1.389 0.000 0.863 216 G HN 0.200 nan 8.290 nan 0.000 0.614 217 P HA 0.254 nan 4.420 nan 0.000 0.267 217 P C -0.294 176.595 177.300 -0.685 0.000 1.205 217 P CA 0.434 63.029 63.100 -0.841 0.000 0.765 217 P CB 0.778 32.215 31.700 -0.438 0.000 0.828 218 E N 3.470 123.361 120.200 -0.515 0.000 2.244 218 E HA 0.221 4.580 4.350 0.014 0.000 0.266 218 E C -1.009 175.470 176.600 -0.202 0.000 0.914 218 E CA -1.611 54.588 56.400 -0.335 0.000 0.794 218 E CB 0.780 30.281 29.700 -0.331 0.000 1.210 218 E HN 0.422 nan 8.360 nan 0.000 0.414 219 P HA -0.100 nan 4.420 nan 0.000 0.215 219 P C 0.394 177.651 177.300 -0.072 0.000 1.153 219 P CA 0.881 63.935 63.100 -0.076 0.000 0.853 219 P CB 0.096 31.775 31.700 -0.035 0.000 0.788 220 c N -3.891 114.647 118.600 -0.103 0.000 3.171 220 c HA 0.837 5.416 4.570 0.014 0.000 0.308 220 c C 1.445 175.441 174.090 -0.157 0.000 1.334 220 c CA -0.313 55.957 56.329 -0.099 0.000 1.473 220 c CB 1.351 43.845 42.510 -0.027 0.000 1.866 220 c HN 0.263 nan 8.230 nan 0.000 0.465 221 G N 0.726 109.430 108.800 -0.160 0.000 2.535 221 G HA2 0.334 4.302 3.960 0.014 0.000 0.210 221 G HA3 0.334 4.302 3.960 0.014 0.000 0.210 221 G C -1.092 173.749 174.900 -0.099 0.000 1.593 221 G CA 0.577 45.582 45.100 -0.159 0.000 0.948 221 G HN 0.669 nan 8.290 nan 0.000 0.476 222 P HA 0.207 nan 4.420 nan 0.000 0.227 222 P C 0.744 177.759 177.300 -0.475 0.000 1.161 222 P CA 1.268 64.221 63.100 -0.245 0.000 0.788 222 P CB 0.636 32.230 31.700 -0.178 0.000 0.822 223 T N -3.371 110.996 114.554 -0.312 0.000 3.191 223 T HA 0.032 4.390 4.350 0.014 0.000 0.285 223 T C 0.201 174.818 174.700 -0.137 0.000 0.887 223 T CA -0.432 61.479 62.100 -0.315 0.000 0.881 223 T CB 0.285 68.994 68.868 -0.264 0.000 1.217 223 T HN 0.064 nan 8.240 nan 0.000 0.591 224 E N 3.382 123.520 120.200 -0.103 0.000 2.299 224 E HA 0.227 4.586 4.350 0.014 0.000 0.272 224 E C -2.528 174.057 176.600 -0.026 0.000 1.043 224 E CA -1.616 54.754 56.400 -0.050 0.000 0.895 224 E CB 0.630 30.301 29.700 -0.048 0.000 1.011 224 E HN 0.085 nan 8.360 nan 0.000 0.432 225 P HA 0.079 nan 4.420 nan 0.000 0.272 225 P C -1.147 176.179 177.300 0.044 0.000 1.240 225 P CA -0.355 62.775 63.100 0.050 0.000 0.791 225 P CB 0.975 32.715 31.700 0.067 0.000 0.978 226 S N -0.388 115.369 115.700 0.094 0.000 2.638 226 S HA 0.501 4.979 4.470 0.014 0.000 0.298 226 S C -0.519 174.090 174.600 0.015 0.000 1.111 226 S CA -0.690 57.516 58.200 0.008 0.000 1.027 226 S CB 1.220 64.403 63.200 -0.027 0.000 1.064 226 S HN 0.124 nan 8.310 nan 0.000 0.525 227 V N 2.791 122.629 119.914 -0.126 0.000 2.417 227 V HA 0.449 4.577 4.120 0.014 0.000 0.291 227 V C -1.426 174.548 176.094 -0.200 0.000 1.024 227 V CA -0.473 61.806 62.300 -0.035 0.000 0.861 227 V CB 0.620 32.453 31.823 0.017 0.000 0.985 227 V HN 0.781 nan 8.190 nan 0.000 0.436 228 Y N 1.384 121.720 120.300 0.060 0.000 2.487 228 Y HA 0.477 5.033 4.550 0.009 0.000 0.337 228 Y C 0.878 176.805 175.900 0.045 0.000 1.076 228 Y CA -0.979 57.150 58.100 0.048 0.000 1.115 228 Y CB 1.512 39.993 38.460 0.035 0.000 1.235 228 Y HN 0.454 nan 8.280 nan 0.000 0.468 229 T N 2.882 117.528 114.554 0.154 0.000 2.727 229 T HA 0.110 4.468 4.350 0.014 0.000 0.295 229 T C -0.043 174.713 174.700 0.093 0.000 0.915 229 T CA -0.689 61.450 62.100 0.065 0.000 1.066 229 T CB -0.144 68.675 68.868 -0.081 0.000 0.891 229 T HN 0.371 nan 8.240 nan 0.000 0.516 230 K N 4.207 124.696 120.400 0.147 0.000 2.436 230 K HA 0.121 4.449 4.320 0.014 0.000 0.282 230 K C 0.968 177.697 176.600 0.214 0.000 1.044 230 K CA -0.178 56.204 56.287 0.159 0.000 1.028 230 K CB 0.202 32.797 32.500 0.158 0.000 0.919 230 K HN 0.587 nan 8.250 nan 0.000 0.474 231 L N 4.980 126.288 121.223 0.142 0.000 2.095 231 L HA -0.140 4.208 4.340 0.014 0.000 0.204 231 L C 2.057 179.033 176.870 0.176 0.000 1.080 231 L CA 0.772 55.709 54.840 0.162 0.000 0.759 231 L CB -0.238 41.865 42.059 0.073 0.000 0.914 231 L HN 0.781 nan 8.230 nan 0.000 0.439 232 I N 0.327 120.957 120.570 0.099 0.000 2.145 232 I HA -0.368 3.810 4.170 0.014 0.000 0.244 232 I C 2.507 178.652 176.117 0.047 0.000 1.075 232 I CA 1.393 62.728 61.300 0.059 0.000 1.332 232 I CB -0.376 37.638 38.000 0.024 0.000 1.033 232 I HN 0.199 nan 8.210 nan 0.000 0.410 233 K N 0.773 121.188 120.400 0.026 0.000 2.366 233 K HA -0.166 4.162 4.320 0.014 0.000 0.202 233 K C 0.966 177.311 176.600 -0.425 0.000 1.045 233 K CA 1.668 57.848 56.287 -0.179 0.000 0.934 233 K CB -0.169 32.207 32.500 -0.207 0.000 0.746 233 K HN 0.306 nan 8.250 nan 0.000 0.470 234 F N -1.612 118.347 119.950 0.014 0.000 2.724 234 F HA 0.292 4.828 4.527 0.015 0.000 0.310 234 F C 1.735 177.620 175.800 0.142 0.000 1.107 234 F CA -0.297 57.739 58.000 0.061 0.000 1.218 234 F CB 0.068 39.057 39.000 -0.019 0.000 1.042 234 F HN -0.113 nan 8.300 nan 0.000 0.540 235 S N 0.466 116.280 115.700 0.190 0.000 2.370 235 S HA -0.207 4.271 4.470 0.014 0.000 0.226 235 S C 2.404 177.059 174.600 0.092 0.000 1.033 235 S CA 2.217 60.488 58.200 0.117 0.000 1.011 235 S CB -0.296 62.936 63.200 0.054 0.000 0.852 235 S HN 0.471 nan 8.310 nan 0.000 0.457 236 S N -0.776 114.981 115.700 0.095 0.000 2.423 236 S HA -0.111 4.367 4.470 0.014 0.000 0.231 236 S C 1.500 176.164 174.600 0.107 0.000 1.014 236 S CA 0.925 59.166 58.200 0.069 0.000 0.965 236 S CB -0.814 62.420 63.200 0.057 0.000 0.785 236 S HN 0.810 nan 8.310 nan 0.000 0.495 237 W N 2.436 123.762 121.300 0.044 0.000 2.409 237 W HA 0.183 4.851 4.660 0.013 0.000 0.299 237 W C 1.657 178.183 176.519 0.012 0.000 1.203 237 W CA 0.742 58.134 57.345 0.079 0.000 1.298 237 W CB -0.328 29.273 29.460 0.236 0.000 1.127 237 W HN 0.224 nan 8.180 nan 0.000 0.528 238 I N 0.642 121.158 120.570 -0.089 0.000 2.202 238 I HA -0.280 3.898 4.170 0.014 0.000 0.242 238 I C 2.508 178.349 176.117 -0.461 0.000 1.091 238 I CA 1.522 62.574 61.300 -0.414 0.000 1.368 238 I CB -0.783 37.143 38.000 -0.125 0.000 1.058 238 I HN -0.113 nan 8.210 nan 0.000 0.410 239 R N 0.494 120.839 120.500 -0.259 0.000 2.159 239 R HA -0.213 4.135 4.340 0.014 0.000 0.237 239 R C 2.220 178.359 176.300 -0.267 0.000 1.131 239 R CA 1.523 57.481 56.100 -0.236 0.000 0.982 239 R CB -0.253 29.971 30.300 -0.126 0.000 0.868 239 R HN 0.510 nan 8.270 nan 0.000 0.453 240 E N -0.109 119.920 120.200 -0.286 0.000 2.051 240 E HA -0.097 4.261 4.350 0.014 0.000 0.189 240 E C 1.197 177.587 176.600 -0.350 0.000 0.979 240 E CA 1.344 57.592 56.400 -0.253 0.000 0.803 240 E CB 0.176 29.770 29.700 -0.176 0.000 0.761 240 E HN 0.125 nan 8.360 nan 0.000 0.451 241 T N 1.002 115.198 114.554 -0.596 0.000 2.962 241 T HA -0.055 4.303 4.350 0.014 0.000 0.270 241 T C 1.718 176.046 174.700 -0.621 0.000 1.088 241 T CA 1.061 62.791 62.100 -0.618 0.000 1.127 241 T CB -0.050 68.229 68.868 -0.981 0.000 0.883 241 T HN 0.219 nan 8.240 nan 0.000 0.493 242 M N 0.484 119.639 119.600 -0.741 0.000 2.388 242 M HA 0.183 4.672 4.480 0.014 0.000 0.265 242 M C 2.305 178.460 176.300 -0.241 0.000 1.088 242 M CA 0.668 55.469 55.300 -0.832 0.000 1.134 242 M CB -0.045 32.010 32.600 -0.907 0.000 1.384 242 M HN 0.236 nan 8.290 nan 0.000 0.447 243 A N -0.294 122.414 122.820 -0.186 0.000 2.348 243 A HA 0.136 4.464 4.320 0.014 0.000 0.224 243 A C 0.972 178.541 177.584 -0.025 0.000 1.227 243 A CA 0.231 52.230 52.037 -0.064 0.000 0.885 243 A CB -0.109 18.847 19.000 -0.074 0.000 0.933 243 A HN 0.383 nan 8.150 nan 0.000 0.506 244 N N -0.439 118.241 118.700 -0.035 0.000 2.159 244 N HA 0.076 4.824 4.740 0.014 0.000 0.217 244 N C 0.100 175.639 175.510 0.048 0.000 1.223 244 N CA 0.015 53.063 53.050 -0.004 0.000 0.896 244 N CB 0.428 38.894 38.487 -0.035 0.000 1.064 244 N HN 0.259 nan 8.380 nan 0.000 0.518 245 N N 0.635 119.409 118.700 0.123 0.000 2.241 245 N HA 0.241 4.989 4.740 0.014 0.000 0.238 245 N C -2.405 173.228 175.510 0.204 0.000 1.244 245 N CA -0.732 52.432 53.050 0.191 0.000 0.880 245 N CB 1.324 39.991 38.487 0.300 0.000 1.179 245 N HN 0.146 nan 8.380 nan 0.000 0.513 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.162 63.100 0.104 0.000 0.800 246 P CB 0.000 31.769 31.700 0.116 0.000 0.726