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 2gya_1_D DATA FIRST_RESID 2 DATA SEQUENCE KLHDYYKDEV VKKLMTEFNY NSVMQVPRVE KITLNMGVGE AIADKKLLDN DATA SEQUENCE AAADLAAISG QKPLITKARK SVAGFKIRQG YPIGCKVTLR GERMWEFFER DATA SEQUENCE LITIAVPRIR DFRGLSAKSF DGRGNYSMGV REQIIFPEID YDKVDRVRGL DATA SEQUENCE DITITTTAKS DEEGRALLAA FDFPFRK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.742 176.600 0.236 0.000 0.988 2 K CA 0.000 56.387 56.287 0.167 0.000 0.838 2 K CB 0.000 32.542 32.500 0.070 0.000 1.064 3 L N 4.066 125.398 121.223 0.182 0.000 2.416 3 L HA 0.208 4.548 4.340 -0.000 0.000 0.243 3 L C 0.382 177.428 176.870 0.294 0.000 1.373 3 L CA 0.497 55.421 54.840 0.141 0.000 1.227 3 L CB -0.890 41.227 42.059 0.096 0.000 1.428 3 L HN 0.690 nan 8.230 nan 0.000 0.425 4 H N -2.228 116.911 119.070 0.117 0.000 3.577 4 H HA 0.000 4.556 4.556 -0.000 0.000 0.241 4 H C 0.927 176.314 175.328 0.099 0.000 1.070 4 H CA 0.185 56.255 56.048 0.037 0.000 1.114 4 H CB -0.025 29.567 29.762 -0.283 0.000 1.241 4 H HN 0.336 nan 8.280 nan 0.000 0.783 5 D N 1.542 121.617 120.400 -0.541 0.000 2.162 5 D HA -0.110 4.530 4.640 -0.000 0.000 0.205 5 D C 2.170 178.469 176.300 -0.002 0.000 0.964 5 D CA 1.423 55.193 54.000 -0.383 0.000 0.847 5 D CB -0.268 40.254 40.800 -0.464 0.000 0.988 5 D HN 0.343 nan 8.370 nan 0.000 0.480 6 Y N -0.351 119.901 120.300 -0.080 0.000 2.298 6 Y HA -0.125 4.425 4.550 0.000 0.000 0.287 6 Y C 0.249 176.188 175.900 0.065 0.000 1.164 6 Y CA 0.321 58.419 58.100 -0.004 0.000 1.229 6 Y CB -1.762 36.705 38.460 0.013 0.000 0.977 6 Y HN 0.006 nan 8.280 nan 0.000 0.538 7 Y N 3.906 123.790 120.300 -0.693 0.000 2.436 7 Y HA 0.345 4.895 4.550 -0.000 0.000 0.343 7 Y C 0.535 176.307 175.900 -0.214 0.000 1.008 7 Y CA -1.205 56.545 58.100 -0.582 0.000 1.241 7 Y CB 0.130 38.214 38.460 -0.626 0.000 1.153 7 Y HN 0.253 nan 8.280 nan 0.000 0.521 8 K N 5.288 125.335 120.400 -0.588 0.000 3.269 8 K HA -0.147 4.173 4.320 -0.000 0.000 0.283 8 K C -1.045 175.434 176.600 -0.202 0.000 1.207 8 K CA 1.074 57.088 56.287 -0.455 0.000 0.821 8 K CB -1.530 30.716 32.500 -0.422 0.000 1.366 8 K HN 1.067 nan 8.250 nan 0.000 0.476 9 D N -2.025 118.277 120.400 -0.164 0.000 4.220 9 D HA -0.080 4.560 4.640 -0.000 0.000 0.292 9 D C 0.795 177.066 176.300 -0.048 0.000 0.392 9 D CA 0.485 54.436 54.000 -0.081 0.000 0.705 9 D CB -0.587 40.187 40.800 -0.045 0.000 1.582 9 D HN 0.240 nan 8.370 nan 0.000 0.126 10 E N 0.129 120.303 120.200 -0.043 0.000 2.538 10 E HA 0.330 4.680 4.350 -0.000 0.000 0.188 10 E C 0.407 177.012 176.600 0.009 0.000 1.014 10 E CA 0.606 57.015 56.400 0.015 0.000 1.140 10 E CB 0.848 30.605 29.700 0.096 0.000 1.262 10 E HN 0.079 nan 8.360 nan 0.000 0.488 11 V N 2.574 122.483 119.914 -0.008 0.000 2.135 11 V HA 0.167 4.287 4.120 -0.000 0.000 0.287 11 V C 0.056 176.123 176.094 -0.045 0.000 1.607 11 V CA 0.368 62.684 62.300 0.026 0.000 1.585 11 V CB -0.221 31.655 31.823 0.088 0.000 1.470 11 V HN 0.299 nan 8.190 nan 0.000 0.513 12 V N 0.453 120.316 119.914 -0.086 0.000 3.188 12 V HA 0.388 4.508 4.120 -0.000 0.000 0.258 12 V C 1.580 177.633 176.094 -0.068 0.000 1.702 12 V CA 0.188 62.407 62.300 -0.135 0.000 1.020 12 V CB -0.080 31.579 31.823 -0.274 0.000 0.884 12 V HN 0.467 nan 8.190 nan 0.000 0.399 13 K N 1.563 121.939 120.400 -0.040 0.000 2.202 13 K HA 0.328 4.648 4.320 -0.000 0.000 0.201 13 K C 1.902 178.512 176.600 0.017 0.000 1.051 13 K CA 0.957 57.236 56.287 -0.014 0.000 0.977 13 K CB -0.179 32.314 32.500 -0.012 0.000 0.792 13 K HN 0.416 nan 8.250 nan 0.000 0.469 14 K N 0.456 120.873 120.400 0.028 0.000 2.097 14 K HA -0.022 4.298 4.320 -0.000 0.000 0.206 14 K C 0.535 177.172 176.600 0.061 0.000 1.049 14 K CA 0.670 56.988 56.287 0.051 0.000 0.933 14 K CB -0.015 32.523 32.500 0.064 0.000 0.717 14 K HN 0.035 nan 8.250 nan 0.000 0.442 15 L N 1.614 122.870 121.223 0.055 0.000 2.598 15 L HA 0.226 4.566 4.340 -0.000 0.000 0.241 15 L C -0.170 176.735 176.870 0.058 0.000 1.244 15 L CA 0.639 55.519 54.840 0.067 0.000 1.198 15 L CB -0.122 41.979 42.059 0.069 0.000 1.448 15 L HN 0.339 nan 8.230 nan 0.000 0.406 16 M N 0.169 119.810 119.600 0.068 0.000 5.797 16 M HA -0.067 4.413 4.480 -0.000 0.000 0.689 16 M C -0.724 175.618 176.300 0.069 0.000 2.434 16 M CA 0.265 55.599 55.300 0.058 0.000 0.249 16 M CB -0.218 32.392 32.600 0.017 0.000 1.474 16 M HN 0.197 nan 8.290 nan 0.000 0.732 17 T N -0.569 114.039 114.554 0.090 0.000 3.125 17 T HA 0.109 4.459 4.350 -0.000 0.000 0.252 17 T C 1.381 176.150 174.700 0.116 0.000 0.981 17 T CA 0.739 62.896 62.100 0.096 0.000 1.069 17 T CB 0.121 69.034 68.868 0.075 0.000 1.091 17 T HN 0.500 nan 8.240 nan 0.000 0.460 18 E N 0.587 120.867 120.200 0.133 0.000 2.216 18 E HA 0.013 4.363 4.350 -0.000 0.000 0.192 18 E C -0.006 176.767 176.600 0.289 0.000 0.988 18 E CA 0.879 57.379 56.400 0.167 0.000 0.834 18 E CB 0.000 29.786 29.700 0.143 0.000 0.772 18 E HN 0.451 nan 8.360 nan 0.000 0.479 19 F N 0.812 120.791 119.950 0.049 0.000 2.627 19 F HA 0.367 4.894 4.527 -0.000 0.000 0.344 19 F C 0.185 176.022 175.800 0.061 0.000 1.505 19 F CA -0.612 57.418 58.000 0.050 0.000 1.111 19 F CB 0.305 39.330 39.000 0.041 0.000 1.585 19 F HN -0.189 nan 8.300 nan 0.000 0.582 20 N N -0.294 118.421 118.700 0.026 0.000 2.626 20 N HA -0.023 4.717 4.740 -0.000 0.000 0.339 20 N C -0.950 174.612 175.510 0.088 0.000 0.610 20 N CA 0.291 53.355 53.050 0.024 0.000 1.434 20 N CB 0.558 39.079 38.487 0.056 0.000 1.551 20 N HN 0.064 nan 8.380 nan 0.000 1.653 21 Y N 2.773 123.046 120.300 -0.044 0.000 2.978 21 Y HA -0.244 4.306 4.550 0.000 0.000 0.142 21 Y C -0.378 175.498 175.900 -0.040 0.000 1.837 21 Y CA 0.699 58.774 58.100 -0.041 0.000 0.947 21 Y CB -1.552 36.873 38.460 -0.058 0.000 1.519 21 Y HN 0.406 nan 8.280 nan 0.000 0.359 22 N N -0.118 118.453 118.700 -0.215 0.000 3.662 22 N HA 0.416 5.156 4.740 -0.000 0.000 0.343 22 N C -0.356 175.048 175.510 -0.177 0.000 1.583 22 N CA 0.155 53.054 53.050 -0.251 0.000 0.710 22 N CB 1.422 39.826 38.487 -0.139 0.000 2.746 22 N HN 0.313 nan 8.380 nan 0.000 0.577 23 S N -0.817 114.807 115.700 -0.127 0.000 2.546 23 S HA 0.319 4.789 4.470 -0.000 0.000 0.265 23 S C 0.817 175.375 174.600 -0.070 0.000 1.190 23 S CA 0.168 58.311 58.200 -0.094 0.000 1.014 23 S CB 0.330 63.480 63.200 -0.082 0.000 1.087 23 S HN 0.291 nan 8.310 nan 0.000 0.525 24 V N 1.374 121.251 119.914 -0.062 0.000 3.431 24 V HA 0.246 4.366 4.120 -0.000 0.000 0.253 24 V C 0.803 176.856 176.094 -0.067 0.000 1.184 24 V CA 0.739 63.004 62.300 -0.058 0.000 1.104 24 V CB 0.174 31.965 31.823 -0.053 0.000 0.799 24 V HN 0.786 nan 8.190 nan 0.000 0.462 25 M N -0.890 118.670 119.600 -0.066 0.000 2.440 25 M HA 0.469 4.949 4.480 -0.000 0.000 0.229 25 M C 0.839 177.099 176.300 -0.065 0.000 0.957 25 M CA 0.103 55.361 55.300 -0.071 0.000 1.431 25 M CB 0.003 32.563 32.600 -0.066 0.000 1.252 25 M HN 0.172 nan 8.290 nan 0.000 0.748 26 Q N -1.846 117.916 119.800 -0.063 0.000 2.223 26 Q HA -0.145 4.195 4.340 -0.000 0.000 0.150 26 Q C -0.779 175.189 176.000 -0.052 0.000 0.715 26 Q CA 1.545 57.316 55.803 -0.053 0.000 1.376 26 Q CB -1.637 27.073 28.738 -0.046 0.000 1.373 26 Q HN 0.593 nan 8.270 nan 0.000 0.940 27 V N 0.962 120.840 119.914 -0.061 0.000 2.501 27 V HA 0.174 4.294 4.120 -0.000 0.000 0.277 27 V C -1.355 174.684 176.094 -0.091 0.000 1.004 27 V CA -0.599 61.666 62.300 -0.058 0.000 0.862 27 V CB 1.464 33.268 31.823 -0.032 0.000 1.035 27 V HN 0.096 nan 8.190 nan 0.000 0.448 28 P HA 0.209 nan 4.420 nan 0.000 0.196 28 P C 0.171 177.411 177.300 -0.101 0.000 1.130 28 P CA 0.912 63.947 63.100 -0.108 0.000 0.860 28 P CB 0.623 32.234 31.700 -0.147 0.000 0.705 29 R N -2.563 117.836 120.500 -0.168 0.000 3.909 29 R HA 0.042 4.382 4.340 -0.000 0.000 0.221 29 R C -0.470 175.727 176.300 -0.171 0.000 0.757 29 R CA 0.281 56.296 56.100 -0.142 0.000 0.692 29 R CB -1.399 28.837 30.300 -0.106 0.000 1.500 29 R HN 0.084 nan 8.270 nan 0.000 0.428 30 V N -0.384 119.449 119.914 -0.136 0.000 4.960 30 V HA 0.461 4.581 4.120 -0.000 0.000 0.172 30 V C 0.143 176.169 176.094 -0.113 0.000 1.014 30 V CA 0.789 63.003 62.300 -0.143 0.000 1.452 30 V CB -0.697 31.064 31.823 -0.104 0.000 2.245 30 V HN 0.829 nan 8.190 nan 0.000 0.371 31 E N 1.223 121.376 120.200 -0.080 0.000 7.586 31 E HA -0.155 4.195 4.350 -0.000 0.000 0.459 31 E C -0.688 175.876 176.600 -0.061 0.000 0.356 31 E CA 0.193 56.556 56.400 -0.061 0.000 0.644 31 E CB -0.044 29.621 29.700 -0.058 0.000 0.967 31 E HN 0.798 nan 8.360 nan 0.000 0.271 32 K N 2.663 123.037 120.400 -0.043 0.000 2.455 32 K HA 0.302 4.622 4.320 -0.000 0.000 0.269 32 K C 0.585 177.162 176.600 -0.039 0.000 0.972 32 K CA 0.425 56.690 56.287 -0.037 0.000 0.938 32 K CB 0.249 32.734 32.500 -0.025 0.000 0.931 32 K HN 0.420 nan 8.250 nan 0.000 0.507 33 I N 1.205 121.755 120.570 -0.034 0.000 2.389 33 I HA 0.117 4.287 4.170 -0.000 0.000 0.288 33 I C -0.169 175.933 176.117 -0.025 0.000 0.999 33 I CA -0.893 60.389 61.300 -0.030 0.000 1.129 33 I CB 1.988 39.972 38.000 -0.026 0.000 1.288 33 I HN 0.742 nan 8.210 nan 0.000 0.444 34 T N 7.502 122.044 114.554 -0.021 0.000 2.779 34 T HA 0.294 4.644 4.350 -0.000 0.000 0.296 34 T C -0.383 174.303 174.700 -0.023 0.000 0.938 34 T CA -0.276 61.812 62.100 -0.020 0.000 1.119 34 T CB 0.031 68.891 68.868 -0.014 0.000 0.891 34 T HN 0.221 nan 8.240 nan 0.000 0.526 35 L N 6.807 128.010 121.223 -0.033 0.000 2.295 35 L HA 0.453 4.793 4.340 -0.000 0.000 0.281 35 L C 0.558 177.407 176.870 -0.035 0.000 1.018 35 L CA -0.526 54.288 54.840 -0.044 0.000 0.841 35 L CB 0.937 42.949 42.059 -0.079 0.000 1.218 35 L HN 0.703 nan 8.230 nan 0.000 0.424 36 N N 3.137 121.824 118.700 -0.023 0.000 2.405 36 N HA 0.523 5.263 4.740 -0.000 0.000 0.269 36 N C -0.125 175.376 175.510 -0.016 0.000 1.249 36 N CA -0.500 52.541 53.050 -0.015 0.000 0.974 36 N CB 1.439 39.923 38.487 -0.005 0.000 1.204 36 N HN 0.387 nan 8.380 nan 0.000 0.565 37 M N -0.036 119.558 119.600 -0.009 0.000 2.602 37 M HA 0.334 4.814 4.480 -0.000 0.000 0.312 37 M C 0.343 176.646 176.300 0.004 0.000 1.181 37 M CA -0.779 54.518 55.300 -0.006 0.000 0.910 37 M CB 1.510 34.105 32.600 -0.009 0.000 1.723 37 M HN 0.477 nan 8.290 nan 0.000 0.459 38 G N 1.531 110.336 108.800 0.009 0.000 2.360 38 G HA2 0.429 4.389 3.960 -0.000 0.000 0.279 38 G HA3 0.429 4.389 3.960 -0.000 0.000 0.279 38 G C 0.268 175.178 174.900 0.017 0.000 1.189 38 G CA -0.530 44.580 45.100 0.016 0.000 0.941 38 G HN 0.777 nan 8.290 nan 0.000 0.445 39 V N 2.014 121.940 119.914 0.019 0.000 2.982 39 V HA -0.043 4.077 4.120 -0.000 0.000 0.290 39 V C 1.354 177.464 176.094 0.026 0.000 1.233 39 V CA 0.630 62.944 62.300 0.024 0.000 1.336 39 V CB -0.460 31.381 31.823 0.030 0.000 0.813 39 V HN 0.766 nan 8.190 nan 0.000 0.460 40 G N 3.877 112.691 108.800 0.024 0.000 2.551 40 G HA2 0.031 3.991 3.960 -0.000 0.000 0.216 40 G HA3 0.031 3.991 3.960 -0.000 0.000 0.216 40 G C 0.536 175.458 174.900 0.036 0.000 1.137 40 G CA 0.323 45.437 45.100 0.023 0.000 0.798 40 G HN 1.076 nan 8.290 nan 0.000 0.536 41 E N -0.309 119.921 120.200 0.051 0.000 2.461 41 E HA 0.353 4.703 4.350 -0.000 0.000 0.263 41 E C 1.151 177.788 176.600 0.062 0.000 1.143 41 E CA 0.063 56.508 56.400 0.075 0.000 0.994 41 E CB 0.517 30.278 29.700 0.102 0.000 0.973 41 E HN 0.590 nan 8.360 nan 0.000 0.457 42 A N 1.587 124.446 122.820 0.065 0.000 1.293 42 A HA -0.365 3.954 4.320 -0.000 0.000 0.322 42 A C 1.583 179.191 177.584 0.040 0.000 1.764 42 A CA 1.498 53.565 52.037 0.050 0.000 1.092 42 A CB -1.889 17.139 19.000 0.046 0.000 1.471 42 A HN 0.745 nan 8.150 nan 0.000 0.722 43 I N -0.844 119.747 120.570 0.035 0.000 3.940 43 I HA -0.266 3.905 4.170 -0.000 0.000 0.148 43 I C 1.640 177.773 176.117 0.027 0.000 0.729 43 I CA 3.410 64.727 61.300 0.029 0.000 0.920 43 I CB -2.331 35.686 38.000 0.027 0.000 0.732 43 I HN 1.830 nan 8.210 nan 0.000 0.270 44 A N -0.109 122.728 122.820 0.029 0.000 2.701 44 A HA 0.535 4.855 4.320 -0.000 0.000 0.290 44 A C -0.113 177.491 177.584 0.033 0.000 1.267 44 A CA 0.036 52.089 52.037 0.027 0.000 0.709 44 A CB 0.791 19.804 19.000 0.021 0.000 1.352 44 A HN 0.464 nan 8.150 nan 0.000 0.519 45 D N -0.143 120.274 120.400 0.029 0.000 2.481 45 D HA 0.170 4.810 4.640 -0.000 0.000 0.283 45 D C -0.623 175.695 176.300 0.031 0.000 1.192 45 D CA -0.457 53.564 54.000 0.034 0.000 1.100 45 D CB -0.058 40.759 40.800 0.028 0.000 1.166 45 D HN 0.151 nan 8.370 nan 0.000 0.584 46 K N 1.049 121.467 120.400 0.030 0.000 2.160 46 K HA 0.052 4.372 4.320 -0.000 0.000 0.263 46 K C 0.312 176.920 176.600 0.014 0.000 1.120 46 K CA 0.673 56.974 56.287 0.022 0.000 1.115 46 K CB -0.720 31.793 32.500 0.023 0.000 0.971 46 K HN 0.439 nan 8.250 nan 0.000 0.400 47 K N 0.832 121.238 120.400 0.011 0.000 4.737 47 K HA -0.084 4.236 4.320 -0.000 0.000 0.625 47 K C -0.325 176.279 176.600 0.007 0.000 0.953 47 K CA -0.603 55.688 56.287 0.007 0.000 0.928 47 K CB -0.252 32.254 32.500 0.009 0.000 1.786 47 K HN 0.072 nan 8.250 nan 0.000 0.822 48 L N -0.480 120.747 121.223 0.007 0.000 5.394 48 L HA -0.310 4.030 4.340 -0.000 0.000 0.428 48 L C 1.454 178.326 176.870 0.003 0.000 0.929 48 L CA 2.022 56.867 54.840 0.008 0.000 1.462 48 L CB -1.553 40.513 42.059 0.012 0.000 1.520 48 L HN 0.632 nan 8.230 nan 0.000 0.636 49 L N -0.721 120.501 121.223 -0.001 0.000 2.395 49 L HA -0.088 4.252 4.340 -0.000 0.000 0.218 49 L C 1.934 178.800 176.870 -0.007 0.000 1.130 49 L CA 1.640 56.474 54.840 -0.009 0.000 0.826 49 L CB 0.104 42.152 42.059 -0.018 0.000 0.941 49 L HN 0.429 nan 8.230 nan 0.000 0.451 50 D N 0.006 120.404 120.400 -0.003 0.000 2.144 50 D HA -0.156 4.484 4.640 -0.000 0.000 0.207 50 D C 1.547 177.847 176.300 0.001 0.000 0.970 50 D CA 1.067 55.066 54.000 -0.002 0.000 0.853 50 D CB 0.048 40.848 40.800 -0.000 0.000 1.007 50 D HN 0.358 nan 8.370 nan 0.000 0.469 51 N N 0.561 119.263 118.700 0.003 0.000 2.567 51 N HA 0.006 4.746 4.740 -0.000 0.000 0.195 51 N C -0.302 175.212 175.510 0.007 0.000 1.242 51 N CA 0.187 53.241 53.050 0.006 0.000 0.884 51 N CB 0.136 38.628 38.487 0.009 0.000 1.007 51 N HN 0.119 nan 8.380 nan 0.000 0.450 52 A N -0.678 122.144 122.820 0.002 0.000 2.374 52 A HA 0.717 5.037 4.320 -0.000 0.000 0.317 52 A C 0.885 178.467 177.584 -0.004 0.000 1.094 52 A CA -0.168 51.869 52.037 -0.000 0.000 0.765 52 A CB 1.462 20.461 19.000 -0.003 0.000 1.268 52 A HN 0.517 nan 8.150 nan 0.000 0.438 53 A N -0.235 122.581 122.820 -0.006 0.000 3.413 53 A HA 0.021 4.341 4.320 -0.000 0.000 0.268 53 A C 1.148 178.730 177.584 -0.004 0.000 1.128 53 A CA 2.027 54.059 52.037 -0.008 0.000 1.062 53 A CB -1.679 17.315 19.000 -0.010 0.000 1.121 53 A HN 2.577 nan 8.150 nan 0.000 0.895 54 A N -2.104 120.716 122.820 -0.000 0.000 2.609 54 A HA 0.548 4.868 4.320 -0.000 0.000 0.286 54 A C 0.786 178.374 177.584 0.007 0.000 1.138 54 A CA 0.898 52.937 52.037 0.003 0.000 0.960 54 A CB 0.448 19.450 19.000 0.003 0.000 1.208 54 A HN 0.412 nan 8.150 nan 0.000 0.541 55 D N -1.331 119.073 120.400 0.007 0.000 2.059 55 D HA 0.075 4.715 4.640 -0.000 0.000 0.398 55 D C 0.493 176.796 176.300 0.006 0.000 1.003 55 D CA 0.041 54.049 54.000 0.013 0.000 0.916 55 D CB 0.414 41.226 40.800 0.020 0.000 1.647 55 D HN 0.192 nan 8.370 nan 0.000 0.529 56 L N 1.345 122.566 121.223 -0.004 0.000 2.688 56 L HA 0.394 4.734 4.340 -0.000 0.000 0.234 56 L C 1.140 178.000 176.870 -0.017 0.000 1.192 56 L CA 0.365 55.193 54.840 -0.020 0.000 0.984 56 L CB -0.306 41.737 42.059 -0.026 0.000 1.232 56 L HN -0.043 nan 8.230 nan 0.000 0.465 57 A N -1.576 121.242 122.820 -0.003 0.000 2.628 57 A HA 0.624 4.944 4.320 -0.000 0.000 0.267 57 A C 1.600 179.191 177.584 0.013 0.000 1.159 57 A CA 0.669 52.708 52.037 0.002 0.000 0.972 57 A CB 0.400 19.401 19.000 0.001 0.000 1.211 57 A HN 0.226 nan 8.150 nan 0.000 0.576 58 A N 0.068 122.899 122.820 0.018 0.000 2.070 58 A HA 0.349 4.669 4.320 -0.000 0.000 0.202 58 A C 1.669 179.283 177.584 0.049 0.000 1.277 58 A CA 0.971 53.024 52.037 0.028 0.000 0.872 58 A CB -0.430 18.584 19.000 0.024 0.000 0.933 58 A HN 0.821 nan 8.150 nan 0.000 0.475 59 I N -0.902 119.706 120.570 0.063 0.000 2.617 59 I HA 0.135 4.305 4.170 -0.000 0.000 0.256 59 I C 0.903 177.163 176.117 0.238 0.000 1.167 59 I CA 0.936 62.337 61.300 0.169 0.000 1.469 59 I CB -0.402 37.676 38.000 0.130 0.000 1.098 59 I HN 0.222 nan 8.210 nan 0.000 0.436 60 S N -0.712 115.041 115.700 0.089 0.000 2.840 60 S HA 0.858 5.328 4.470 -0.000 0.000 0.307 60 S C 0.052 174.675 174.600 0.040 0.000 1.180 60 S CA -0.407 57.836 58.200 0.072 0.000 0.846 60 S CB 0.674 63.868 63.200 -0.009 0.000 1.233 60 S HN 0.398 nan 8.310 nan 0.000 0.548 61 G N -0.693 108.127 108.800 0.032 0.000 2.488 61 G HA2 0.581 4.541 3.960 -0.000 0.000 0.318 61 G HA3 0.581 4.541 3.960 -0.000 0.000 0.318 61 G C -1.025 173.880 174.900 0.009 0.000 1.188 61 G CA -0.380 44.733 45.100 0.022 0.000 0.944 61 G HN 0.809 nan 8.290 nan 0.000 0.495 62 Q N -1.391 118.413 119.800 0.007 0.000 0.421 62 Q HA -0.151 4.189 4.340 -0.000 0.000 0.233 62 Q C -0.432 175.566 176.000 -0.003 0.000 1.100 62 Q CA 0.649 56.453 55.803 0.001 0.000 0.201 62 Q CB -0.554 28.184 28.738 -0.000 0.000 5.634 62 Q HN 0.922 nan 8.270 nan 0.000 0.292 63 K N 0.006 120.403 120.400 -0.006 0.000 2.267 63 K HA 0.789 5.109 4.320 -0.000 0.000 0.246 63 K C -2.684 173.908 176.600 -0.012 0.000 0.954 63 K CA -1.912 54.370 56.287 -0.009 0.000 0.824 63 K CB 0.823 33.319 32.500 -0.007 0.000 1.167 63 K HN 0.226 nan 8.250 nan 0.000 0.431 64 P HA 0.212 nan 4.420 nan 0.000 0.275 64 P C -0.979 176.310 177.300 -0.018 0.000 1.228 64 P CA -0.657 62.432 63.100 -0.018 0.000 0.786 64 P CB 0.439 32.127 31.700 -0.020 0.000 0.927 65 L N 3.650 124.862 121.223 -0.018 0.000 2.307 65 L HA 0.388 4.728 4.340 -0.000 0.000 0.284 65 L C -0.814 176.041 176.870 -0.024 0.000 1.023 65 L CA -0.467 54.362 54.840 -0.019 0.000 0.810 65 L CB 0.601 42.651 42.059 -0.015 0.000 1.231 65 L HN 0.195 nan 8.230 nan 0.000 0.423 66 I N 4.501 125.055 120.570 -0.028 0.000 2.379 66 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 66 I C 0.258 176.354 176.117 -0.035 0.000 1.063 66 I CA 0.068 61.345 61.300 -0.038 0.000 1.351 66 I CB 0.507 38.478 38.000 -0.047 0.000 1.410 66 I HN 0.750 nan 8.210 nan 0.000 0.505 67 T N 4.736 119.269 114.554 -0.036 0.000 2.886 67 T HA 0.563 4.913 4.350 -0.000 0.000 0.292 67 T C -0.073 174.610 174.700 -0.029 0.000 1.012 67 T CA -1.043 61.041 62.100 -0.027 0.000 0.982 67 T CB 2.788 71.646 68.868 -0.016 0.000 1.018 67 T HN 0.504 nan 8.240 nan 0.000 0.451 68 K N 1.977 122.366 120.400 -0.019 0.000 2.488 68 K HA 0.816 5.136 4.320 -0.000 0.000 0.255 68 K C 0.179 176.787 176.600 0.013 0.000 1.036 68 K CA -0.712 55.571 56.287 -0.006 0.000 0.990 68 K CB 0.128 32.632 32.500 0.007 0.000 1.304 68 K HN 0.788 nan 8.250 nan 0.000 0.505 69 A N 0.288 123.129 122.820 0.035 0.000 2.247 69 A HA 0.447 4.767 4.320 -0.000 0.000 0.313 69 A C -0.406 177.199 177.584 0.035 0.000 1.109 69 A CA -0.910 51.150 52.037 0.038 0.000 0.890 69 A CB 0.340 19.375 19.000 0.059 0.000 1.239 69 A HN 0.727 nan 8.150 nan 0.000 0.506 70 R N 0.269 120.788 120.500 0.032 0.000 2.296 70 R HA 0.303 4.643 4.340 -0.000 0.000 0.323 70 R C -1.177 175.143 176.300 0.033 0.000 1.067 70 R CA -0.503 55.613 56.100 0.027 0.000 0.946 70 R CB -0.033 30.280 30.300 0.021 0.000 0.991 70 R HN 0.267 nan 8.270 nan 0.000 0.448 71 K N 2.454 122.873 120.400 0.032 0.000 2.161 71 K HA -0.005 4.315 4.320 -0.000 0.000 0.260 71 K C -0.941 175.677 176.600 0.030 0.000 1.158 71 K CA 0.679 56.986 56.287 0.033 0.000 1.172 71 K CB 0.098 32.615 32.500 0.027 0.000 0.917 71 K HN 0.651 nan 8.250 nan 0.000 0.410 72 S N 0.943 116.664 115.700 0.035 0.000 2.461 72 S HA 0.070 4.540 4.470 -0.000 0.000 0.245 72 S C -1.003 173.621 174.600 0.040 0.000 1.039 72 S CA -0.929 57.290 58.200 0.032 0.000 1.077 72 S CB 1.049 64.265 63.200 0.028 0.000 1.171 72 S HN 0.310 nan 8.310 nan 0.000 0.433 73 V N 3.383 123.319 119.914 0.036 0.000 2.763 73 V HA 0.709 4.829 4.120 -0.000 0.000 0.306 73 V C 0.450 176.572 176.094 0.048 0.000 1.059 73 V CA 0.913 63.238 62.300 0.042 0.000 1.138 73 V CB 0.795 32.633 31.823 0.026 0.000 0.940 73 V HN 1.042 nan 8.190 nan 0.000 0.489 74 A N 4.541 127.403 122.820 0.069 0.000 2.539 74 A HA 0.800 5.120 4.320 -0.000 0.000 0.272 74 A C 0.700 178.340 177.584 0.093 0.000 1.286 74 A CA -0.255 51.826 52.037 0.074 0.000 0.792 74 A CB 0.852 19.900 19.000 0.080 0.000 1.355 74 A HN 1.459 nan 8.150 nan 0.000 0.472 75 G N -0.455 108.404 108.800 0.098 0.000 3.284 75 G HA2 0.454 4.414 3.960 -0.000 0.000 0.251 75 G HA3 0.454 4.414 3.960 -0.000 0.000 0.251 75 G C -0.713 174.316 174.900 0.216 0.000 0.913 75 G CA 0.367 45.533 45.100 0.109 0.000 1.947 75 G HN 0.678 nan 8.290 nan 0.000 0.635 76 F N -0.301 119.647 119.950 -0.003 0.000 2.703 76 F HA 0.392 4.919 4.527 -0.000 0.000 0.308 76 F C -0.737 175.056 175.800 -0.012 0.000 1.126 76 F CA -1.532 56.465 58.000 -0.005 0.000 0.959 76 F CB 1.430 40.430 39.000 -0.000 0.000 1.297 76 F HN -0.212 nan 8.300 nan 0.000 0.441 77 K N 5.526 125.357 120.400 -0.947 0.000 2.079 77 K HA 0.258 4.578 4.320 -0.000 0.000 0.255 77 K C -0.772 175.530 176.600 -0.497 0.000 1.114 77 K CA 0.278 56.170 56.287 -0.659 0.000 1.056 77 K CB -0.301 31.790 32.500 -0.682 0.000 1.176 77 K HN 0.521 nan 8.250 nan 0.000 0.353 78 I N 2.172 122.629 120.570 -0.187 0.000 2.548 78 I HA 0.247 4.417 4.170 -0.000 0.000 0.287 78 I C -0.638 175.455 176.117 -0.040 0.000 1.103 78 I CA -0.609 60.661 61.300 -0.050 0.000 1.049 78 I CB 1.693 39.767 38.000 0.123 0.000 1.232 78 I HN 0.490 nan 8.210 nan 0.000 0.429 79 R N 5.065 125.529 120.500 -0.060 0.000 2.553 79 R HA 0.438 4.778 4.340 -0.000 0.000 0.263 79 R C -0.592 175.725 176.300 0.028 0.000 1.066 79 R CA -0.622 55.459 56.100 -0.033 0.000 1.135 79 R CB 0.965 31.222 30.300 -0.071 0.000 1.148 79 R HN 0.527 nan 8.270 nan 0.000 0.558 80 Q N 0.691 120.509 119.800 0.030 0.000 2.314 80 Q HA 0.245 4.585 4.340 -0.000 0.000 0.257 80 Q C 0.040 176.080 176.000 0.066 0.000 0.975 80 Q CA 0.296 56.127 55.803 0.047 0.000 0.933 80 Q CB 1.448 30.204 28.738 0.030 0.000 1.195 80 Q HN 0.947 nan 8.270 nan 0.000 0.426 81 G N 2.754 111.607 108.800 0.089 0.000 2.392 81 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.215 81 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.215 81 G C -1.146 173.852 174.900 0.163 0.000 1.097 81 G CA -0.579 44.577 45.100 0.094 0.000 0.840 81 G HN 0.491 nan 8.290 nan 0.000 0.492 82 Y N 0.537 120.845 120.300 0.013 0.000 2.361 82 Y HA 0.613 5.163 4.550 0.000 0.000 0.337 82 Y C -2.490 173.421 175.900 0.018 0.000 0.965 82 Y CA -2.825 55.283 58.100 0.015 0.000 1.091 82 Y CB 2.336 40.807 38.460 0.017 0.000 1.182 82 Y HN 0.075 nan 8.280 nan 0.000 0.450 83 P HA 0.170 nan 4.420 nan 0.000 0.269 83 P C -1.092 175.987 177.300 -0.370 0.000 1.263 83 P CA 0.283 63.174 63.100 -0.349 0.000 0.813 83 P CB -0.072 31.437 31.700 -0.318 0.000 0.868 84 I N 0.483 120.970 120.570 -0.139 0.000 2.499 84 I HA 0.791 4.961 4.170 -0.000 0.000 0.288 84 I C 0.602 176.708 176.117 -0.019 0.000 1.048 84 I CA -0.838 60.435 61.300 -0.046 0.000 1.062 84 I CB 1.186 39.232 38.000 0.078 0.000 1.238 84 I HN 0.636 nan 8.210 nan 0.000 0.426 85 G N 4.771 113.561 108.800 -0.016 0.000 2.992 85 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.229 85 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.229 85 G C 0.493 175.381 174.900 -0.020 0.000 1.969 85 G CA 0.509 45.603 45.100 -0.010 0.000 1.603 85 G HN 1.841 nan 8.290 nan 0.000 0.573 86 C N 1.346 120.629 119.300 -0.028 0.000 3.630 86 C HA 0.164 4.624 4.460 -0.000 0.000 0.297 86 C C 0.281 175.258 174.990 -0.022 0.000 1.219 86 C CA 1.539 60.539 59.018 -0.029 0.000 2.284 86 C CB -2.404 25.316 27.740 -0.034 0.000 1.430 86 C HN 1.746 nan 8.230 nan 0.000 0.573 87 K N 2.630 123.019 120.400 -0.019 0.000 2.316 87 K HA 0.901 5.221 4.320 -0.000 0.000 0.251 87 K C -0.952 175.637 176.600 -0.018 0.000 0.934 87 K CA -0.911 55.365 56.287 -0.018 0.000 0.802 87 K CB 1.763 34.254 32.500 -0.014 0.000 1.171 87 K HN 0.406 nan 8.250 nan 0.000 0.426 88 V N 1.679 121.581 119.914 -0.021 0.000 2.610 88 V HA 0.444 4.564 4.120 -0.000 0.000 0.288 88 V C -1.324 174.757 176.094 -0.023 0.000 1.055 88 V CA -0.550 61.738 62.300 -0.020 0.000 0.902 88 V CB 1.797 33.608 31.823 -0.019 0.000 1.030 88 V HN 0.955 nan 8.190 nan 0.000 0.448 89 T N 7.186 121.727 114.554 -0.020 0.000 2.841 89 T HA 0.824 5.174 4.350 -0.000 0.000 0.285 89 T C -1.193 173.496 174.700 -0.017 0.000 0.991 89 T CA -0.422 61.665 62.100 -0.023 0.000 0.966 89 T CB 0.842 69.696 68.868 -0.024 0.000 0.962 89 T HN 0.639 nan 8.240 nan 0.000 0.438 90 L N 2.670 123.884 121.223 -0.015 0.000 2.469 90 L HA 0.864 5.204 4.340 -0.000 0.000 0.256 90 L C -0.667 176.201 176.870 -0.003 0.000 1.006 90 L CA -1.276 53.559 54.840 -0.009 0.000 0.832 90 L CB 1.334 43.390 42.059 -0.004 0.000 1.421 90 L HN 0.957 nan 8.230 nan 0.000 0.410 91 R N -0.549 119.952 120.500 0.001 0.000 3.270 91 R HA 0.976 5.316 4.340 -0.000 0.000 0.252 91 R C 0.194 176.507 176.300 0.021 0.000 1.331 91 R CA -0.044 56.063 56.100 0.011 0.000 1.028 91 R CB 0.832 31.130 30.300 -0.003 0.000 1.450 91 R HN 0.963 nan 8.270 nan 0.000 0.471 92 G N -0.992 107.827 108.800 0.032 0.000 4.373 92 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.195 92 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.195 92 G C -0.004 174.946 174.900 0.083 0.000 1.377 92 G CA 0.362 45.489 45.100 0.044 0.000 0.858 92 G HN 0.699 nan 8.290 nan 0.000 0.307 93 E N -0.290 119.984 120.200 0.124 0.000 2.436 93 E HA 0.169 4.519 4.350 -0.000 0.000 0.167 93 E C 1.352 178.105 176.600 0.254 0.000 0.898 93 E CA -0.294 56.246 56.400 0.232 0.000 1.354 93 E CB -0.294 29.534 29.700 0.213 0.000 1.442 93 E HN 0.308 nan 8.360 nan 0.000 0.671 94 R N 0.407 121.009 120.500 0.169 0.000 2.062 94 R HA 0.244 4.584 4.340 -0.000 0.000 0.226 94 R C 1.113 177.541 176.300 0.214 0.000 1.125 94 R CA 0.591 56.789 56.100 0.164 0.000 0.966 94 R CB -0.198 30.168 30.300 0.110 0.000 0.861 94 R HN 0.143 nan 8.270 nan 0.000 0.433 95 M N 0.549 120.249 119.600 0.166 0.000 3.447 95 M HA -0.142 4.338 4.480 -0.000 0.000 0.217 95 M C 0.322 176.755 176.300 0.221 0.000 1.597 95 M CA 0.553 55.949 55.300 0.160 0.000 1.695 95 M CB -0.514 32.119 32.600 0.054 0.000 1.196 95 M HN 0.307 nan 8.290 nan 0.000 0.538 96 W N 0.424 121.794 121.300 0.116 0.000 4.104 96 W HA 0.008 4.668 4.660 0.000 0.000 0.160 96 W C 1.516 178.106 176.519 0.119 0.000 0.955 96 W CA 0.338 57.745 57.345 0.104 0.000 1.538 96 W CB 0.181 29.707 29.460 0.111 0.000 0.551 96 W HN 0.569 nan 8.180 nan 0.000 0.972 97 E N -0.421 119.968 120.200 0.315 0.000 2.216 97 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 97 E C 1.185 177.886 176.600 0.168 0.000 0.988 97 E CA 0.684 57.155 56.400 0.119 0.000 0.834 97 E CB -0.851 28.852 29.700 0.006 0.000 0.772 97 E HN 0.030 nan 8.360 nan 0.000 0.479 98 F N 0.481 120.531 119.950 0.167 0.000 2.843 98 F HA 0.235 4.762 4.527 0.000 0.000 0.290 98 F C -0.066 175.862 175.800 0.214 0.000 1.221 98 F CA -0.359 57.719 58.000 0.129 0.000 1.413 98 F CB -0.007 39.040 39.000 0.078 0.000 1.019 98 F HN 0.003 nan 8.300 nan 0.000 0.512 99 F N -0.615 119.481 119.950 0.244 0.000 2.901 99 F HA 0.178 4.705 4.527 -0.000 0.000 0.329 99 F C 1.112 177.083 175.800 0.285 0.000 1.185 99 F CA -0.046 58.098 58.000 0.241 0.000 1.114 99 F CB -0.057 39.069 39.000 0.209 0.000 1.199 99 F HN 0.115 nan 8.300 nan 0.000 0.513 100 E N 0.037 120.434 120.200 0.329 0.000 2.756 100 E HA 0.095 4.445 4.350 -0.000 0.000 0.192 100 E C 1.553 178.226 176.600 0.122 0.000 1.022 100 E CA -0.183 56.419 56.400 0.336 0.000 1.224 100 E CB 0.026 29.857 29.700 0.218 0.000 1.252 100 E HN 0.217 nan 8.360 nan 0.000 0.494 101 R N 0.649 121.130 120.500 -0.032 0.000 2.328 101 R HA 0.029 4.369 4.340 -0.000 0.000 0.200 101 R C 1.752 177.961 176.300 -0.152 0.000 0.983 101 R CA 0.149 56.175 56.100 -0.122 0.000 1.062 101 R CB 0.125 30.287 30.300 -0.230 0.000 0.956 101 R HN 0.232 nan 8.270 nan 0.000 0.479 102 L N -0.289 120.874 121.223 -0.099 0.000 2.362 102 L HA 0.267 4.607 4.340 -0.000 0.000 0.204 102 L C 0.101 176.987 176.870 0.026 0.000 1.060 102 L CA 0.926 55.760 54.840 -0.010 0.000 0.827 102 L CB 0.641 42.738 42.059 0.065 0.000 1.027 102 L HN -0.021 nan 8.230 nan 0.000 0.474 103 I N 0.471 121.013 120.570 -0.047 0.000 2.697 103 I HA 0.371 4.541 4.170 -0.000 0.000 0.279 103 I C 0.018 176.036 176.117 -0.165 0.000 1.171 103 I CA 0.164 61.399 61.300 -0.109 0.000 1.135 103 I CB -0.417 37.467 38.000 -0.193 0.000 1.445 103 I HN 0.183 nan 8.210 nan 0.000 0.541 104 T N 2.152 116.634 114.554 -0.119 0.000 3.870 104 T HA 0.193 4.543 4.350 -0.000 0.000 0.278 104 T C 0.334 174.978 174.700 -0.095 0.000 0.880 104 T CA 0.113 62.130 62.100 -0.138 0.000 1.182 104 T CB 0.420 69.235 68.868 -0.089 0.000 1.010 104 T HN 0.227 nan 8.240 nan 0.000 0.424 105 I N 0.447 120.982 120.570 -0.059 0.000 3.076 105 I HA 0.907 5.077 4.170 -0.000 0.000 0.313 105 I C 1.462 177.550 176.117 -0.048 0.000 1.053 105 I CA -0.707 60.561 61.300 -0.053 0.000 1.048 105 I CB 0.218 38.201 38.000 -0.028 0.000 1.264 105 I HN 0.484 nan 8.210 nan 0.000 0.498 106 A N 0.746 123.526 122.820 -0.065 0.000 4.414 106 A HA -0.109 4.211 4.320 -0.000 0.000 0.259 106 A C 0.640 178.107 177.584 -0.194 0.000 0.774 106 A CA 1.806 53.781 52.037 -0.103 0.000 1.184 106 A CB -2.571 16.425 19.000 -0.006 0.000 1.070 106 A HN 2.199 nan 8.150 nan 0.000 0.747 107 V N -3.714 116.088 119.914 -0.186 0.000 2.653 107 V HA 0.691 4.811 4.120 -0.000 0.000 0.298 107 V C -2.946 172.992 176.094 -0.260 0.000 1.097 107 V CA -1.455 60.680 62.300 -0.275 0.000 0.908 107 V CB 1.977 33.684 31.823 -0.194 0.000 1.024 107 V HN 0.525 nan 8.190 nan 0.000 0.435 108 P HA 0.572 nan 4.420 nan 0.000 0.276 108 P C -0.411 176.581 177.300 -0.514 0.000 1.243 108 P CA -0.121 62.530 63.100 -0.749 0.000 0.768 108 P CB 1.382 32.578 31.700 -0.839 0.000 0.856 109 R N 2.616 122.813 120.500 -0.504 0.000 2.398 109 R HA 0.169 4.509 4.340 -0.000 0.000 0.121 109 R C -0.290 175.889 176.300 -0.201 0.000 0.817 109 R CA 0.245 56.190 56.100 -0.258 0.000 0.778 109 R CB -1.651 28.542 30.300 -0.180 0.000 1.120 109 R HN 0.259 nan 8.270 nan 0.000 0.611 110 I N 0.131 120.590 120.570 -0.184 0.000 4.518 110 I HA 0.380 4.550 4.170 -0.000 0.000 0.231 110 I C 1.861 177.975 176.117 -0.004 0.000 1.003 110 I CA 0.534 61.776 61.300 -0.097 0.000 1.610 110 I CB -0.041 37.924 38.000 -0.059 0.000 1.481 110 I HN 0.322 nan 8.210 nan 0.000 0.462 111 R N -0.658 119.897 120.500 0.091 0.000 2.018 111 R HA 0.062 4.402 4.340 -0.000 0.000 0.108 111 R C -0.845 175.519 176.300 0.106 0.000 0.740 111 R CA 0.352 56.501 56.100 0.083 0.000 1.958 111 R CB -0.179 30.140 30.300 0.032 0.000 1.268 111 R HN 0.391 nan 8.270 nan 0.000 0.480 112 D N 1.076 121.569 120.400 0.155 0.000 4.082 112 D HA 0.126 4.766 4.640 -0.000 0.000 0.255 112 D C -0.877 175.462 176.300 0.065 0.000 1.427 112 D CA -0.294 53.741 54.000 0.059 0.000 0.804 112 D CB -0.319 40.487 40.800 0.010 0.000 1.364 112 D HN 0.089 nan 8.370 nan 0.000 0.809 113 F N 0.245 120.172 119.950 -0.037 0.000 2.429 113 F HA 0.546 5.073 4.527 -0.000 0.000 0.348 113 F C 1.334 177.114 175.800 -0.034 0.000 1.109 113 F CA -0.644 57.334 58.000 -0.037 0.000 1.232 113 F CB 0.552 39.528 39.000 -0.040 0.000 1.157 113 F HN -0.213 nan 8.300 nan 0.000 0.564 114 R N 1.643 122.122 120.500 -0.036 0.000 1.967 114 R HA 0.544 4.884 4.340 -0.000 0.000 0.184 114 R C 1.429 177.673 176.300 -0.094 0.000 1.350 114 R CA 0.634 56.665 56.100 -0.116 0.000 1.232 114 R CB -0.916 29.351 30.300 -0.055 0.000 0.813 114 R HN 1.025 nan 8.270 nan 0.000 0.512 115 G N -0.041 108.752 108.800 -0.011 0.000 3.345 115 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.199 115 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.199 115 G C -0.314 174.561 174.900 -0.042 0.000 1.057 115 G CA -0.175 44.936 45.100 0.018 0.000 0.865 115 G HN 0.245 nan 8.290 nan 0.000 0.449 116 L N 0.690 121.870 121.223 -0.073 0.000 2.264 116 L HA 0.904 5.244 4.340 -0.000 0.000 0.289 116 L C -0.148 176.615 176.870 -0.178 0.000 1.044 116 L CA -0.634 54.141 54.840 -0.108 0.000 0.807 116 L CB 1.806 43.833 42.059 -0.052 0.000 1.192 116 L HN 0.122 nan 8.230 nan 0.000 0.425 117 S N 2.691 118.173 115.700 -0.364 0.000 2.537 117 S HA 0.836 5.306 4.470 -0.000 0.000 0.301 117 S C 0.040 174.532 174.600 -0.180 0.000 1.092 117 S CA -0.220 57.769 58.200 -0.351 0.000 1.048 117 S CB 1.593 64.413 63.200 -0.633 0.000 1.053 117 S HN 1.006 nan 8.310 nan 0.000 0.501 118 A N 3.862 126.649 122.820 -0.055 0.000 2.304 118 A HA 0.503 4.823 4.320 -0.000 0.000 0.271 118 A C 0.181 177.812 177.584 0.078 0.000 1.091 118 A CA -0.518 51.530 52.037 0.018 0.000 0.812 118 A CB 0.200 19.201 19.000 0.002 0.000 1.056 118 A HN 0.719 nan 8.150 nan 0.000 0.489 119 K N 1.776 122.224 120.400 0.079 0.000 2.250 119 K HA 0.052 4.372 4.320 -0.000 0.000 0.277 119 K C 1.050 177.625 176.600 -0.041 0.000 1.091 119 K CA 0.398 56.717 56.287 0.053 0.000 1.046 119 K CB -0.299 32.192 32.500 -0.015 0.000 0.982 119 K HN 0.722 nan 8.250 nan 0.000 0.429 120 S N 3.713 119.354 115.700 -0.098 0.000 2.404 120 S HA -0.128 4.342 4.470 -0.000 0.000 0.216 120 S C 0.860 175.401 174.600 -0.098 0.000 1.039 120 S CA 1.082 59.174 58.200 -0.180 0.000 1.062 120 S CB -0.385 62.515 63.200 -0.500 0.000 1.046 120 S HN 0.646 nan 8.310 nan 0.000 0.415 121 F N 2.490 122.202 119.950 -0.398 0.000 2.375 121 F HA 0.495 5.022 4.527 -0.000 0.000 0.313 121 F C 1.008 176.749 175.800 -0.099 0.000 1.176 121 F CA -1.040 56.848 58.000 -0.186 0.000 1.142 121 F CB 0.292 39.215 39.000 -0.129 0.000 1.275 121 F HN 0.287 nan 8.300 nan 0.000 0.544 122 D N -0.912 119.293 120.400 -0.325 0.000 2.760 122 D HA 0.150 4.790 4.640 -0.000 0.000 0.285 122 D C 1.054 177.191 176.300 -0.273 0.000 1.178 122 D CA 0.699 54.465 54.000 -0.389 0.000 1.031 122 D CB -0.050 40.646 40.800 -0.173 0.000 1.544 122 D HN 0.748 nan 8.370 nan 0.000 0.468 123 G N 0.266 109.032 108.800 -0.057 0.000 4.432 123 G HA2 0.489 4.449 3.960 -0.000 0.000 0.294 123 G HA3 0.489 4.449 3.960 -0.000 0.000 0.294 123 G C 0.115 175.088 174.900 0.122 0.000 1.141 123 G CA -0.404 44.709 45.100 0.022 0.000 0.895 123 G HN 0.095 nan 8.290 nan 0.000 0.548 124 R N -1.748 118.917 120.500 0.276 0.000 3.326 124 R HA 0.685 5.025 4.340 -0.000 0.000 0.149 124 R C 1.295 177.783 176.300 0.314 0.000 0.820 124 R CA 0.041 56.289 56.100 0.246 0.000 0.573 124 R CB -0.076 30.325 30.300 0.169 0.000 1.019 124 R HN 0.007 nan 8.270 nan 0.000 0.362 125 G N -0.530 108.347 108.800 0.128 0.000 2.849 125 G HA2 0.003 3.963 3.960 -0.000 0.000 0.202 125 G HA3 0.003 3.963 3.960 -0.000 0.000 0.202 125 G C -0.312 174.504 174.900 -0.140 0.000 1.138 125 G CA -0.225 44.837 45.100 -0.063 0.000 0.692 125 G HN 0.420 nan 8.290 nan 0.000 0.786 126 N N 0.640 119.333 118.700 -0.012 0.000 2.355 126 N HA -0.068 4.672 4.740 -0.000 0.000 0.282 126 N C 0.871 176.407 175.510 0.044 0.000 1.374 126 N CA -0.308 52.755 53.050 0.021 0.000 0.929 126 N CB 0.145 38.658 38.487 0.044 0.000 1.278 126 N HN 0.287 nan 8.380 nan 0.000 0.491 127 Y N 4.013 124.228 120.300 -0.141 0.000 2.229 127 Y HA -0.175 4.375 4.550 0.000 0.000 0.203 127 Y C 1.171 177.118 175.900 0.079 0.000 0.940 127 Y CA 1.469 59.518 58.100 -0.085 0.000 0.928 127 Y CB -0.124 38.290 38.460 -0.078 0.000 0.947 127 Y HN 0.585 nan 8.280 nan 0.000 0.549 128 S N -2.971 112.876 115.700 0.245 0.000 2.621 128 S HA 0.439 4.909 4.470 -0.000 0.000 0.281 128 S C -1.363 173.362 174.600 0.208 0.000 1.116 128 S CA -0.336 57.950 58.200 0.143 0.000 1.121 128 S CB -0.014 63.213 63.200 0.045 0.000 1.249 128 S HN 0.646 nan 8.310 nan 0.000 0.446 129 M N -0.441 119.240 119.600 0.135 0.000 3.680 129 M HA 0.727 5.207 4.480 -0.000 0.000 0.366 129 M C -1.180 175.168 176.300 0.081 0.000 1.528 129 M CA 0.148 55.526 55.300 0.129 0.000 0.916 129 M CB 0.462 33.133 32.600 0.117 0.000 2.272 129 M HN 1.735 nan 8.290 nan 0.000 0.517 130 G N 0.546 109.388 108.800 0.069 0.000 1.930 130 G HA2 0.516 4.476 3.960 -0.000 0.000 0.286 130 G HA3 0.516 4.476 3.960 -0.000 0.000 0.286 130 G C -2.257 172.670 174.900 0.045 0.000 2.113 130 G CA 0.130 45.259 45.100 0.049 0.000 0.875 130 G HN 1.110 nan 8.290 nan 0.000 0.543 131 V N 2.594 122.535 119.914 0.045 0.000 3.074 131 V HA 0.834 4.954 4.120 -0.000 0.000 0.314 131 V C -0.041 176.074 176.094 0.034 0.000 1.117 131 V CA -1.120 61.205 62.300 0.042 0.000 1.014 131 V CB 2.098 33.955 31.823 0.057 0.000 1.057 131 V HN 0.760 nan 8.190 nan 0.000 0.438 132 R N 1.394 121.909 120.500 0.025 0.000 2.691 132 R HA 0.386 4.726 4.340 -0.000 0.000 0.259 132 R C 0.839 177.152 176.300 0.022 0.000 1.048 132 R CA -0.181 55.931 56.100 0.020 0.000 1.086 132 R CB 0.941 31.249 30.300 0.013 0.000 1.166 132 R HN 0.896 nan 8.270 nan 0.000 0.526 133 E N 0.160 120.373 120.200 0.022 0.000 2.204 133 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 133 E C 0.171 176.783 176.600 0.021 0.000 0.990 133 E CA 1.079 57.495 56.400 0.027 0.000 0.821 133 E CB -0.056 29.659 29.700 0.025 0.000 0.750 133 E HN 0.269 nan 8.360 nan 0.000 0.477 134 Q N 0.625 120.428 119.800 0.005 0.000 2.360 134 Q HA 0.494 4.834 4.340 -0.000 0.000 0.254 134 Q C -1.478 174.492 176.000 -0.050 0.000 0.975 134 Q CA -0.328 55.470 55.803 -0.009 0.000 0.912 134 Q CB 0.529 29.264 28.738 -0.005 0.000 1.212 134 Q HN 0.211 nan 8.270 nan 0.000 0.452 135 I N 3.873 124.394 120.570 -0.083 0.000 2.730 135 I HA 0.413 4.583 4.170 -0.000 0.000 0.298 135 I C -0.836 175.115 176.117 -0.277 0.000 1.089 135 I CA -0.677 60.476 61.300 -0.245 0.000 1.041 135 I CB 1.963 39.740 38.000 -0.371 0.000 1.235 135 I HN 0.490 nan 8.210 nan 0.000 0.423 136 I N 5.274 125.615 120.570 -0.382 0.000 2.330 136 I HA 0.362 4.532 4.170 -0.000 0.000 0.286 136 I C -0.871 175.049 176.117 -0.329 0.000 1.025 136 I CA -0.266 60.890 61.300 -0.241 0.000 1.197 136 I CB 0.055 37.966 38.000 -0.148 0.000 1.358 136 I HN 0.275 nan 8.210 nan 0.000 0.467 137 F N 7.540 127.496 119.950 0.011 0.000 2.492 137 F HA 0.491 5.018 4.527 -0.000 0.000 0.327 137 F C -1.279 174.520 175.800 -0.002 0.000 1.079 137 F CA -2.082 55.917 58.000 -0.000 0.000 0.967 137 F CB 1.334 40.344 39.000 0.017 0.000 1.169 137 F HN 0.298 nan 8.300 nan 0.000 0.472 138 P HA -0.044 nan 4.420 nan 0.000 0.245 138 P C -0.496 176.850 177.300 0.076 0.000 1.212 138 P CA 0.722 63.881 63.100 0.097 0.000 0.774 138 P CB 0.029 31.760 31.700 0.052 0.000 0.999 139 E N -0.134 120.126 120.200 0.101 0.000 4.170 139 E HA 0.428 4.778 4.350 -0.000 0.000 0.215 139 E C -0.351 176.297 176.600 0.081 0.000 1.119 139 E CA -0.643 55.785 56.400 0.046 0.000 1.396 139 E CB 0.073 29.750 29.700 -0.040 0.000 1.182 139 E HN -0.039 nan 8.360 nan 0.000 0.438 140 I N 0.858 121.504 120.570 0.125 0.000 2.753 140 I HA 0.260 4.430 4.170 -0.000 0.000 0.291 140 I C -1.568 174.629 176.117 0.134 0.000 1.425 140 I CA -0.444 60.934 61.300 0.130 0.000 1.039 140 I CB 2.243 40.359 38.000 0.194 0.000 1.349 140 I HN 0.254 nan 8.210 nan 0.000 0.430 141 D N 5.410 125.863 120.400 0.089 0.000 2.345 141 D HA 0.062 4.702 4.640 -0.000 0.000 0.247 141 D C 0.575 176.914 176.300 0.066 0.000 1.108 141 D CA 0.084 54.125 54.000 0.068 0.000 0.894 141 D CB 1.076 41.835 40.800 -0.068 0.000 1.203 141 D HN 0.475 nan 8.370 nan 0.000 0.430 142 Y N 1.393 121.708 120.300 0.024 0.000 2.263 142 Y HA 0.104 4.654 4.550 0.000 0.000 0.292 142 Y C 0.752 176.661 175.900 0.016 0.000 1.130 142 Y CA 0.254 58.365 58.100 0.018 0.000 1.179 142 Y CB 0.008 38.474 38.460 0.011 0.000 0.998 142 Y HN 0.158 nan 8.280 nan 0.000 0.532 143 D N 0.058 120.133 120.400 -0.541 0.000 2.363 143 D HA 0.234 4.874 4.640 -0.000 0.000 0.258 143 D C -0.375 175.758 176.300 -0.278 0.000 1.259 143 D CA -0.100 53.712 54.000 -0.314 0.000 0.921 143 D CB 0.848 41.492 40.800 -0.259 0.000 1.201 143 D HN 0.546 nan 8.370 nan 0.000 0.524 144 K N -0.100 120.207 120.400 -0.155 0.000 1.539 144 K HA 0.037 4.357 4.320 -0.000 0.000 0.108 144 K C -1.142 175.424 176.600 -0.058 0.000 2.195 144 K CA -0.078 56.144 56.287 -0.108 0.000 0.971 144 K CB -0.253 32.169 32.500 -0.131 0.000 2.360 144 K HN 0.019 nan 8.250 nan 0.000 0.344 145 V N 2.920 122.809 119.914 -0.042 0.000 2.364 145 V HA 0.397 4.517 4.120 -0.000 0.000 0.272 145 V C -0.669 175.423 176.094 -0.003 0.000 1.036 145 V CA -0.350 61.943 62.300 -0.012 0.000 0.880 145 V CB 1.082 32.910 31.823 0.009 0.000 0.991 145 V HN 0.304 nan 8.190 nan 0.000 0.460 146 D N 4.701 125.100 120.400 -0.001 0.000 2.225 146 D HA 0.447 5.087 4.640 -0.000 0.000 0.249 146 D C -0.011 176.296 176.300 0.011 0.000 1.052 146 D CA -0.227 53.775 54.000 0.003 0.000 0.909 146 D CB 0.536 41.337 40.800 0.001 0.000 1.186 146 D HN 0.398 nan 8.370 nan 0.000 0.431 147 R N 1.539 122.047 120.500 0.013 0.000 1.884 147 R HA -0.093 4.247 4.340 -0.000 0.000 0.377 147 R C -0.772 175.543 176.300 0.025 0.000 1.211 147 R CA 0.371 56.481 56.100 0.018 0.000 1.026 147 R CB -2.281 28.029 30.300 0.016 0.000 3.052 147 R HN 0.427 nan 8.270 nan 0.000 0.489 148 V N 1.189 121.120 119.914 0.028 0.000 2.715 148 V HA 0.536 4.656 4.120 -0.000 0.000 0.299 148 V C 0.976 177.094 176.094 0.042 0.000 1.054 148 V CA -0.490 61.832 62.300 0.037 0.000 1.077 148 V CB 1.690 33.533 31.823 0.033 0.000 0.972 148 V HN 0.575 nan 8.190 nan 0.000 0.484 149 R N 3.327 123.860 120.500 0.056 0.000 2.445 149 R HA 0.656 4.996 4.340 -0.000 0.000 0.308 149 R C -0.246 176.098 176.300 0.074 0.000 0.961 149 R CA 0.043 56.178 56.100 0.058 0.000 0.862 149 R CB 1.593 31.928 30.300 0.057 0.000 1.144 149 R HN 1.112 nan 8.270 nan 0.000 0.447 150 G N 5.589 114.426 108.800 0.062 0.000 2.660 150 G HA2 0.364 4.324 3.960 -0.000 0.000 0.305 150 G HA3 0.364 4.324 3.960 -0.000 0.000 0.305 150 G C -1.274 173.664 174.900 0.063 0.000 1.329 150 G CA -0.439 44.703 45.100 0.069 0.000 1.000 150 G HN 0.413 nan 8.290 nan 0.000 0.514 151 L N 2.265 123.534 121.223 0.077 0.000 2.342 151 L HA 0.549 4.889 4.340 -0.000 0.000 0.271 151 L C -0.409 176.498 176.870 0.063 0.000 1.008 151 L CA -0.560 54.314 54.840 0.056 0.000 0.818 151 L CB 2.026 44.108 42.059 0.039 0.000 1.296 151 L HN 0.426 nan 8.230 nan 0.000 0.427 152 D N 2.988 123.416 120.400 0.047 0.000 2.356 152 D HA 0.347 4.987 4.640 -0.000 0.000 0.258 152 D C 0.023 176.353 176.300 0.049 0.000 1.279 152 D CA 0.119 54.151 54.000 0.052 0.000 1.016 152 D CB 1.084 41.912 40.800 0.046 0.000 1.107 152 D HN 0.400 nan 8.370 nan 0.000 0.544 153 I N -1.765 118.839 120.570 0.056 0.000 2.586 153 I HA 0.288 4.458 4.170 -0.000 0.000 0.288 153 I C -0.428 175.727 176.117 0.063 0.000 1.147 153 I CA -0.724 60.606 61.300 0.050 0.000 1.047 153 I CB 0.932 38.967 38.000 0.058 0.000 1.244 153 I HN 0.291 nan 8.210 nan 0.000 0.429 154 T N 3.058 117.642 114.554 0.050 0.000 2.940 154 T HA 0.887 5.237 4.350 -0.000 0.000 0.288 154 T C -0.659 174.079 174.700 0.064 0.000 1.045 154 T CA -0.737 61.400 62.100 0.061 0.000 1.018 154 T CB 2.642 71.535 68.868 0.042 0.000 1.151 154 T HN 0.652 nan 8.240 nan 0.000 0.529 155 I N 1.462 122.069 120.570 0.061 0.000 2.649 155 I HA 0.438 4.608 4.170 -0.000 0.000 0.289 155 I C -0.456 175.670 176.117 0.016 0.000 1.222 155 I CA -0.188 61.141 61.300 0.049 0.000 1.046 155 I CB 2.247 40.288 38.000 0.068 0.000 1.272 155 I HN 1.077 nan 8.210 nan 0.000 0.425 156 T N 2.788 117.340 114.554 -0.003 0.000 2.767 156 T HA 0.837 5.187 4.350 -0.000 0.000 0.288 156 T C -0.119 174.560 174.700 -0.035 0.000 0.963 156 T CA -0.254 61.836 62.100 -0.017 0.000 1.019 156 T CB 1.047 69.903 68.868 -0.019 0.000 0.923 156 T HN 0.757 nan 8.240 nan 0.000 0.468 157 T N -1.220 113.312 114.554 -0.036 0.000 2.903 157 T HA 0.626 4.976 4.350 -0.000 0.000 0.299 157 T C 0.035 174.718 174.700 -0.029 0.000 1.093 157 T CA -0.837 61.236 62.100 -0.045 0.000 1.002 157 T CB 1.680 70.513 68.868 -0.059 0.000 1.127 157 T HN 0.756 nan 8.240 nan 0.000 0.488 158 T N -0.486 114.050 114.554 -0.029 0.000 3.368 158 T HA 0.697 5.047 4.350 -0.000 0.000 0.321 158 T C 0.381 175.077 174.700 -0.007 0.000 1.830 158 T CA -0.532 61.558 62.100 -0.016 0.000 1.494 158 T CB -0.348 68.505 68.868 -0.024 0.000 1.045 158 T HN 1.039 nan 8.240 nan 0.000 0.729 159 A N 2.450 125.275 122.820 0.009 0.000 2.252 159 A HA 0.752 5.072 4.320 -0.000 0.000 0.305 159 A C 1.300 178.912 177.584 0.047 0.000 1.097 159 A CA -0.859 51.196 52.037 0.029 0.000 0.849 159 A CB 0.962 19.989 19.000 0.046 0.000 1.142 159 A HN 0.542 nan 8.150 nan 0.000 0.499 160 K N -0.504 119.928 120.400 0.053 0.000 2.387 160 K HA 0.126 4.446 4.320 -0.000 0.000 0.197 160 K C 0.354 176.997 176.600 0.073 0.000 1.127 160 K CA 1.125 57.443 56.287 0.052 0.000 0.950 160 K CB -0.324 32.195 32.500 0.031 0.000 1.017 160 K HN 0.695 nan 8.250 nan 0.000 0.519 161 S N 1.696 117.451 115.700 0.091 0.000 2.566 161 S HA 0.252 4.722 4.470 -0.000 0.000 0.298 161 S C 0.643 175.343 174.600 0.166 0.000 1.083 161 S CA -0.398 57.866 58.200 0.107 0.000 0.978 161 S CB 2.030 65.285 63.200 0.092 0.000 1.073 161 S HN 0.215 nan 8.310 nan 0.000 0.491 162 D N 1.471 121.968 120.400 0.162 0.000 2.092 162 D HA -0.212 4.428 4.640 -0.000 0.000 0.193 162 D C 0.674 177.126 176.300 0.253 0.000 0.994 162 D CA 1.799 55.935 54.000 0.228 0.000 0.828 162 D CB -0.890 39.923 40.800 0.021 0.000 0.963 162 D HN 0.785 nan 8.370 nan 0.000 0.450 163 E N 0.376 120.677 120.200 0.167 0.000 2.816 163 E HA 0.024 4.374 4.350 -0.000 0.000 0.260 163 E C 0.787 177.485 176.600 0.164 0.000 1.414 163 E CA -0.273 56.223 56.400 0.160 0.000 1.074 163 E CB 0.011 29.808 29.700 0.163 0.000 1.123 163 E HN 0.132 nan 8.360 nan 0.000 0.664 164 E N -1.299 119.000 120.200 0.166 0.000 3.065 164 E HA -0.206 4.144 4.350 -0.000 0.000 0.277 164 E C -0.610 176.051 176.600 0.102 0.000 1.008 164 E CA 1.316 57.805 56.400 0.147 0.000 0.864 164 E CB -1.456 28.326 29.700 0.137 0.000 1.439 164 E HN 0.722 nan 8.360 nan 0.000 0.445 165 G N -1.412 107.450 108.800 0.103 0.000 2.692 165 G HA2 0.530 4.490 3.960 -0.000 0.000 0.291 165 G HA3 0.530 4.490 3.960 -0.000 0.000 0.291 165 G C -0.246 174.686 174.900 0.054 0.000 1.423 165 G CA 0.059 45.203 45.100 0.072 0.000 0.843 165 G HN 0.024 nan 8.290 nan 0.000 0.486 166 R N -1.867 118.618 120.500 -0.024 0.000 4.010 166 R HA -0.217 4.123 4.340 -0.000 0.000 0.409 166 R C 1.481 177.716 176.300 -0.108 0.000 1.120 166 R CA 1.855 57.894 56.100 -0.100 0.000 1.244 166 R CB -1.950 28.348 30.300 -0.004 0.000 1.799 166 R HN 1.311 nan 8.270 nan 0.000 0.559 167 A N -0.224 122.571 122.820 -0.041 0.000 2.348 167 A HA 0.385 4.705 4.320 -0.000 0.000 0.224 167 A C 1.425 179.002 177.584 -0.012 0.000 1.227 167 A CA 0.505 52.529 52.037 -0.021 0.000 0.885 167 A CB 0.121 19.134 19.000 0.020 0.000 0.933 167 A HN 0.221 nan 8.150 nan 0.000 0.506 168 L N -4.119 117.084 121.223 -0.033 0.000 2.840 168 L HA 0.464 4.804 4.340 -0.000 0.000 0.249 168 L C 1.532 178.334 176.870 -0.113 0.000 1.119 168 L CA 0.623 55.452 54.840 -0.018 0.000 0.930 168 L CB -0.565 41.534 42.059 0.067 0.000 1.295 168 L HN 0.122 nan 8.230 nan 0.000 0.534 169 L N 0.722 121.861 121.223 -0.140 0.000 2.127 169 L HA 0.271 4.611 4.340 -0.000 0.000 0.203 169 L C 2.257 178.969 176.870 -0.263 0.000 1.080 169 L CA 1.121 55.860 54.840 -0.167 0.000 0.768 169 L CB -0.041 41.865 42.059 -0.255 0.000 0.924 169 L HN 0.327 nan 8.230 nan 0.000 0.444 170 A N -0.620 122.011 122.820 -0.315 0.000 2.291 170 A HA 0.331 4.651 4.320 -0.000 0.000 0.220 170 A C 1.673 178.941 177.584 -0.528 0.000 1.262 170 A CA 0.692 52.400 52.037 -0.548 0.000 0.867 170 A CB -0.578 18.291 19.000 -0.219 0.000 0.888 170 A HN 0.488 nan 8.150 nan 0.000 0.487 171 A N -2.617 120.042 122.820 -0.269 0.000 2.308 171 A HA 0.554 4.874 4.320 -0.000 0.000 0.217 171 A C 0.836 178.488 177.584 0.113 0.000 1.216 171 A CA 0.715 52.725 52.037 -0.045 0.000 0.864 171 A CB -0.088 18.902 19.000 -0.017 0.000 0.902 171 A HN 0.673 nan 8.150 nan 0.000 0.499 172 F N -1.361 118.417 119.950 -0.287 0.000 1.982 172 F HA 0.185 4.712 4.527 -0.000 0.000 0.353 172 F C -1.383 174.313 175.800 -0.173 0.000 0.954 172 F CA -0.253 57.691 58.000 -0.095 0.000 1.114 172 F CB 0.314 39.343 39.000 0.048 0.000 1.407 172 F HN 0.005 nan 8.300 nan 0.000 0.526 173 D N 2.091 122.393 120.400 -0.163 0.000 2.453 173 D HA 0.316 4.956 4.640 -0.000 0.000 0.223 173 D C -0.642 175.499 176.300 -0.265 0.000 1.183 173 D CA 0.506 54.372 54.000 -0.223 0.000 0.933 173 D CB -0.026 40.659 40.800 -0.193 0.000 1.038 173 D HN -0.106 nan 8.370 nan 0.000 0.513 174 F N 1.500 121.433 119.950 -0.027 0.000 2.518 174 F HA 0.561 5.088 4.527 0.000 0.000 0.338 174 F C -1.427 174.387 175.800 0.023 0.000 1.065 174 F CA -2.078 55.945 58.000 0.037 0.000 1.012 174 F CB 0.254 39.264 39.000 0.015 0.000 1.297 174 F HN 0.132 nan 8.300 nan 0.000 0.489 175 P HA 0.481 nan 4.420 nan 0.000 0.310 175 P C -1.687 175.893 177.300 0.467 0.000 1.309 175 P CA -0.335 63.017 63.100 0.421 0.000 0.769 175 P CB 0.893 32.716 31.700 0.205 0.000 1.327 176 F N -0.713 119.402 119.950 0.275 0.000 3.704 176 F HA 0.236 4.763 4.527 -0.000 0.000 0.427 176 F C -0.335 175.562 175.800 0.163 0.000 1.015 176 F CA -0.366 57.761 58.000 0.212 0.000 1.517 176 F CB 0.412 39.547 39.000 0.225 0.000 2.598 176 F HN 0.052 nan 8.300 nan 0.000 0.788 177 R N 1.815 122.465 120.500 0.251 0.000 2.546 177 R HA 0.591 4.931 4.340 -0.000 0.000 0.266 177 R C -0.368 176.066 176.300 0.223 0.000 1.086 177 R CA -0.820 55.398 56.100 0.196 0.000 1.160 177 R CB 1.174 31.524 30.300 0.084 0.000 1.138 177 R HN 0.298 nan 8.270 nan 0.000 0.567 178 K N 0.000 120.498 120.400 0.163 0.000 2.780 178 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 178 K CA 0.000 56.374 56.287 0.146 0.000 0.838 178 K CB 0.000 32.577 32.500 0.128 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543