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 1pr4_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATPHINAEMG DFADVVLMPG DPLRAKYIAE TFLEDAREVN NVRGMLGFTG DATA SEQUENCE TYKGRKISVM GHGMGIPSCS IYTKELITDF GVKKIIRVGS CGAVLPHVKL DATA SEQUENCE RDVVIGMGAC TDSKVNRIRF KDHDFAAIAD FDMVRNAVDA AKALGIDARV DATA SEQUENCE GNLFSADLFY SPDGEMFDVM EKYGILGVEM EAAGIYGVAA EFGAKALTIC DATA SEQUENCE TVSDHIXXXX XTTAAERQTT FNDMIKIALE SVLLGDK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.624 177.584 0.066 0.000 1.274 1 A CA 0.000 52.093 52.037 0.094 0.000 0.836 1 A CB 0.000 19.049 19.000 0.082 0.000 0.831 2 T N -1.808 112.839 114.554 0.154 0.000 2.944 2 T HA 0.578 4.928 4.350 0.000 0.000 0.284 2 T C -1.893 172.842 174.700 0.058 0.000 1.010 2 T CA -1.156 61.005 62.100 0.102 0.000 1.025 2 T CB 1.409 70.391 68.868 0.189 0.000 1.079 2 T HN -0.066 nan 8.240 nan 0.000 0.516 3 P HA -0.081 nan 4.420 nan 0.000 0.218 3 P C 0.407 177.458 177.300 -0.416 0.000 1.146 3 P CA 1.338 64.316 63.100 -0.205 0.000 0.813 3 P CB -0.041 31.528 31.700 -0.219 0.000 0.778 4 H N -3.137 115.936 119.070 0.005 0.000 3.058 4 H HA 0.381 4.937 4.556 0.000 0.000 0.266 4 H C 0.240 175.652 175.328 0.139 0.000 1.135 4 H CA -0.151 55.913 56.048 0.027 0.000 1.174 4 H CB 0.323 29.990 29.762 -0.158 0.000 1.581 4 H HN 0.062 nan 8.280 nan 0.000 0.553 5 I N 1.149 121.848 120.570 0.215 0.000 2.503 5 I HA 0.107 4.277 4.170 0.000 0.000 0.282 5 I C -0.500 175.739 176.117 0.204 0.000 1.059 5 I CA -0.807 60.606 61.300 0.189 0.000 1.081 5 I CB 1.557 39.607 38.000 0.083 0.000 1.210 5 I HN 0.025 nan 8.210 nan 0.000 0.450 6 N N 5.967 124.751 118.700 0.140 0.000 2.968 6 N HA 0.559 5.299 4.740 0.000 0.000 0.271 6 N C -0.772 174.827 175.510 0.147 0.000 1.174 6 N CA 0.033 53.161 53.050 0.131 0.000 1.096 6 N CB 0.359 38.887 38.487 0.069 0.000 1.403 6 N HN 0.746 nan 8.380 nan 0.000 0.522 7 A N 1.210 124.195 122.820 0.275 0.000 2.583 7 A HA 0.770 5.090 4.320 0.000 0.000 0.289 7 A C -1.100 176.810 177.584 0.542 0.000 1.151 7 A CA -0.725 51.495 52.037 0.304 0.000 0.695 7 A CB 1.267 20.394 19.000 0.210 0.000 1.290 7 A HN 0.357 nan 8.150 nan 0.000 0.419 8 E N -0.189 120.284 120.200 0.454 0.000 2.299 8 E HA 0.456 4.806 4.350 0.000 0.000 0.265 8 E C -0.696 176.138 176.600 0.391 0.000 0.911 8 E CA -1.208 55.393 56.400 0.335 0.000 0.789 8 E CB 1.527 31.319 29.700 0.154 0.000 1.246 8 E HN 0.687 nan 8.360 nan 0.000 0.427 9 M N 1.077 120.778 119.600 0.169 0.000 2.286 9 M HA 0.156 4.636 4.480 0.000 0.000 0.365 9 M C 0.911 177.326 176.300 0.192 0.000 1.443 9 M CA 1.728 57.128 55.300 0.168 0.000 0.951 9 M CB -0.610 32.003 32.600 0.022 0.000 1.961 9 M HN 0.762 nan 8.290 nan 0.000 0.468 10 G N 3.197 112.138 108.800 0.233 0.000 2.307 10 G HA2 -0.232 3.728 3.960 0.000 0.000 0.210 10 G HA3 -0.232 3.728 3.960 0.000 0.000 0.210 10 G C 0.692 175.672 174.900 0.133 0.000 1.005 10 G CA 0.210 45.402 45.100 0.153 0.000 0.634 10 G HN 0.653 nan 8.290 nan 0.000 0.496 11 D N 0.253 120.747 120.400 0.157 0.000 2.178 11 D HA 0.111 4.751 4.640 0.000 0.000 0.201 11 D C 0.775 176.957 176.300 -0.198 0.000 0.980 11 D CA 0.776 54.758 54.000 -0.030 0.000 0.842 11 D CB -0.056 40.705 40.800 -0.066 0.000 0.948 11 D HN 0.397 nan 8.370 nan 0.000 0.472 12 F N 0.204 120.176 119.950 0.037 0.000 2.425 12 F HA 0.521 5.048 4.527 0.000 0.000 0.331 12 F C 0.869 176.700 175.800 0.051 0.000 1.085 12 F CA -1.217 56.785 58.000 0.004 0.000 1.028 12 F CB 1.110 40.077 39.000 -0.056 0.000 1.177 12 F HN -0.231 nan 8.300 nan 0.000 0.487 13 A N 1.167 124.111 122.820 0.207 0.000 2.310 13 A HA 0.198 4.518 4.320 0.000 0.000 0.260 13 A C 0.859 178.543 177.584 0.167 0.000 1.112 13 A CA -0.075 52.051 52.037 0.149 0.000 0.804 13 A CB 0.015 19.082 19.000 0.112 0.000 1.081 13 A HN 0.799 nan 8.150 nan 0.000 0.499 14 D N -0.995 119.478 120.400 0.121 0.000 2.349 14 D HA 0.069 4.709 4.640 0.000 0.000 0.224 14 D C -0.074 176.281 176.300 0.092 0.000 1.029 14 D CA 0.375 54.439 54.000 0.106 0.000 0.879 14 D CB -0.333 40.517 40.800 0.083 0.000 0.906 14 D HN 0.080 nan 8.370 nan 0.000 0.528 15 V N 0.699 120.669 119.914 0.094 0.000 2.531 15 V HA 0.399 4.519 4.120 0.000 0.000 0.301 15 V C -0.541 175.606 176.094 0.090 0.000 1.034 15 V CA -0.960 61.385 62.300 0.075 0.000 0.865 15 V CB 2.384 34.239 31.823 0.054 0.000 0.995 15 V HN -0.080 nan 8.190 nan 0.000 0.424 16 V N 5.916 125.878 119.914 0.080 0.000 2.483 16 V HA 0.473 4.593 4.120 0.000 0.000 0.297 16 V C -0.517 175.614 176.094 0.063 0.000 1.027 16 V CA -0.636 61.721 62.300 0.094 0.000 0.855 16 V CB 1.768 33.650 31.823 0.098 0.000 0.995 16 V HN 0.614 nan 8.190 nan 0.000 0.424 17 L N 5.812 127.066 121.223 0.052 0.000 2.326 17 L HA 0.562 4.902 4.340 0.000 0.000 0.278 17 L C 0.036 176.940 176.870 0.055 0.000 1.092 17 L CA 0.560 55.416 54.840 0.025 0.000 0.810 17 L CB 1.033 43.078 42.059 -0.023 0.000 1.153 17 L HN 0.571 nan 8.230 nan 0.000 0.439 18 M N 6.496 126.139 119.600 0.072 0.000 2.106 18 M HA 0.410 4.890 4.480 0.000 0.000 0.288 18 M C -2.589 173.745 176.300 0.057 0.000 0.941 18 M CA -1.486 53.873 55.300 0.098 0.000 0.934 18 M CB 2.264 34.999 32.600 0.224 0.000 1.551 18 M HN 0.275 nan 8.290 nan 0.000 0.437 19 P HA 0.297 nan 4.420 nan 0.000 0.283 19 P C 0.195 177.184 177.300 -0.519 0.000 1.271 19 P CA -0.253 62.777 63.100 -0.116 0.000 0.841 19 P CB 1.671 33.394 31.700 0.038 0.000 1.122 20 G N 0.463 109.011 108.800 -0.419 0.000 2.394 20 G HA2 -0.115 3.845 3.960 0.000 0.000 0.214 20 G HA3 -0.115 3.845 3.960 0.000 0.000 0.214 20 G C 0.396 175.137 174.900 -0.265 0.000 1.176 20 G CA 0.489 45.300 45.100 -0.482 0.000 0.786 20 G HN 0.542 nan 8.290 nan 0.000 0.533 21 D N 1.130 121.441 120.400 -0.148 0.000 2.371 21 D HA 0.132 4.772 4.640 0.000 0.000 0.256 21 D C -0.711 175.530 176.300 -0.098 0.000 1.193 21 D CA -2.187 51.750 54.000 -0.105 0.000 0.881 21 D CB 1.792 42.533 40.800 -0.097 0.000 1.143 21 D HN 0.079 nan 8.370 nan 0.000 0.473 22 P HA -0.135 nan 4.420 nan 0.000 0.218 22 P C 1.741 179.040 177.300 -0.001 0.000 1.149 22 P CA 0.736 63.802 63.100 -0.057 0.000 0.817 22 P CB 0.306 31.974 31.700 -0.052 0.000 0.785 23 L N -0.906 120.311 121.223 -0.010 0.000 2.265 23 L HA -0.060 4.280 4.340 0.000 0.000 0.215 23 L C 2.869 179.757 176.870 0.030 0.000 1.117 23 L CA 1.109 55.955 54.840 0.011 0.000 0.782 23 L CB -0.726 41.317 42.059 -0.027 0.000 0.914 23 L HN -0.101 nan 8.230 nan 0.000 0.441 24 R N -0.196 120.307 120.500 0.006 0.000 2.189 24 R HA -0.019 4.322 4.340 0.000 0.000 0.218 24 R C 2.412 178.830 176.300 0.197 0.000 1.074 24 R CA 0.886 57.018 56.100 0.053 0.000 0.991 24 R CB -0.180 30.116 30.300 -0.008 0.000 0.883 24 R HN 0.334 nan 8.270 nan 0.000 0.457 25 A N 0.990 123.910 122.820 0.167 0.000 1.902 25 A HA -0.211 4.109 4.320 0.000 0.000 0.217 25 A C 1.970 179.682 177.584 0.213 0.000 1.181 25 A CA 1.470 53.645 52.037 0.230 0.000 0.623 25 A CB -0.310 18.841 19.000 0.253 0.000 0.818 25 A HN 0.237 nan 8.150 nan 0.000 0.443 26 K N -1.809 118.691 120.400 0.168 0.000 2.103 26 K HA -0.164 4.156 4.320 0.000 0.000 0.204 26 K C 1.919 178.450 176.600 -0.115 0.000 1.052 26 K CA 1.420 57.611 56.287 -0.159 0.000 0.945 26 K CB -0.361 32.138 32.500 -0.002 0.000 0.722 26 K HN 0.538 nan 8.250 nan 0.000 0.443 27 Y N 1.459 121.733 120.300 -0.043 0.000 2.128 27 Y HA -0.212 4.338 4.550 0.000 0.000 0.284 27 Y C 1.737 177.692 175.900 0.091 0.000 1.154 27 Y CA 1.844 59.947 58.100 0.005 0.000 1.149 27 Y CB -0.114 38.358 38.460 0.020 0.000 0.976 27 Y HN -0.003 nan 8.280 nan 0.000 0.505 28 I N 0.303 120.988 120.570 0.192 0.000 2.226 28 I HA -0.314 3.856 4.170 0.000 0.000 0.245 28 I C 2.697 178.856 176.117 0.069 0.000 1.100 28 I CA 1.174 62.603 61.300 0.215 0.000 1.374 28 I CB -0.765 37.375 38.000 0.234 0.000 1.057 28 I HN 0.372 nan 8.210 nan 0.000 0.413 29 A N 0.644 123.421 122.820 -0.072 0.000 1.902 29 A HA -0.210 4.110 4.320 0.000 0.000 0.217 29 A C 2.199 179.666 177.584 -0.195 0.000 1.181 29 A CA 1.717 53.651 52.037 -0.172 0.000 0.623 29 A CB -0.508 18.183 19.000 -0.514 0.000 0.818 29 A HN 0.473 nan 8.150 nan 0.000 0.443 30 E N -1.171 118.871 120.200 -0.264 0.000 2.158 30 E HA -0.057 4.293 4.350 0.000 0.000 0.191 30 E C 1.856 178.305 176.600 -0.252 0.000 0.982 30 E CA 1.329 57.584 56.400 -0.240 0.000 0.823 30 E CB -0.130 29.427 29.700 -0.239 0.000 0.766 30 E HN 0.566 nan 8.360 nan 0.000 0.468 31 T N -0.086 114.259 114.554 -0.349 0.000 2.976 31 T HA 0.029 4.379 4.350 0.000 0.000 0.257 31 T C 1.044 175.426 174.700 -0.529 0.000 1.051 31 T CA 0.755 62.544 62.100 -0.520 0.000 1.141 31 T CB 0.012 68.352 68.868 -0.881 0.000 0.881 31 T HN 0.073 nan 8.240 nan 0.000 0.461 32 F N 0.134 120.011 119.950 -0.122 0.000 2.724 32 F HA 0.471 4.998 4.527 0.000 0.000 0.306 32 F C 0.469 176.325 175.800 0.092 0.000 1.100 32 F CA -0.351 57.651 58.000 0.005 0.000 1.255 32 F CB 0.390 39.373 39.000 -0.030 0.000 1.072 32 F HN -0.057 nan 8.300 nan 0.000 0.589 33 L N 0.599 121.925 121.223 0.171 0.000 2.334 33 L HA 0.439 4.779 4.340 0.000 0.000 0.272 33 L C -0.063 176.839 176.870 0.053 0.000 1.020 33 L CA -0.911 54.013 54.840 0.140 0.000 0.812 33 L CB 1.276 43.393 42.059 0.097 0.000 1.264 33 L HN -0.146 nan 8.230 nan 0.000 0.439 34 E N 1.020 121.251 120.200 0.052 0.000 2.214 34 E HA 0.138 4.488 4.350 0.000 0.000 0.274 34 E C -0.697 175.908 176.600 0.009 0.000 0.977 34 E CA -0.440 55.966 56.400 0.010 0.000 0.827 34 E CB 1.276 30.975 29.700 -0.001 0.000 1.130 34 E HN 0.514 nan 8.360 nan 0.000 0.394 35 D N 0.091 120.488 120.400 -0.005 0.000 2.737 35 D HA -0.199 4.441 4.640 0.000 0.000 0.233 35 D C -0.141 176.165 176.300 0.009 0.000 1.155 35 D CA 1.034 55.034 54.000 -0.001 0.000 0.667 35 D CB -1.331 39.470 40.800 0.002 0.000 1.060 35 D HN 0.520 nan 8.370 nan 0.000 0.427 36 A N 0.926 123.749 122.820 0.004 0.000 2.462 36 A HA 0.403 4.723 4.320 0.000 0.000 0.243 36 A C 0.998 178.620 177.584 0.063 0.000 1.076 36 A CA 0.119 52.172 52.037 0.028 0.000 0.773 36 A CB 0.545 19.527 19.000 -0.029 0.000 1.010 36 A HN 0.390 nan 8.150 nan 0.000 0.493 37 R N 1.739 122.307 120.500 0.114 0.000 2.744 37 R HA 0.579 4.919 4.340 0.000 0.000 0.279 37 R C -0.695 175.705 176.300 0.166 0.000 0.977 37 R CA -0.750 55.417 56.100 0.112 0.000 0.906 37 R CB 1.390 31.707 30.300 0.029 0.000 1.197 37 R HN 0.727 nan 8.270 nan 0.000 0.463 38 E N 1.672 121.942 120.200 0.118 0.000 2.316 38 E HA 0.139 4.489 4.350 0.000 0.000 0.275 38 E C 0.232 176.697 176.600 -0.226 0.000 1.029 38 E CA -0.562 55.759 56.400 -0.132 0.000 0.871 38 E CB 1.315 30.958 29.700 -0.096 0.000 1.022 38 E HN 0.590 nan 8.360 nan 0.000 0.418 39 V N 1.169 120.852 119.914 -0.385 0.000 3.432 39 V HA 0.386 4.506 4.120 0.000 0.000 0.298 39 V C 0.121 176.057 176.094 -0.263 0.000 1.464 39 V CA -0.394 61.692 62.300 -0.356 0.000 1.046 39 V CB -0.049 31.404 31.823 -0.617 0.000 0.887 39 V HN 0.661 nan 8.190 nan 0.000 0.441 40 N N 1.292 119.834 118.700 -0.263 0.000 2.555 40 N HA 0.244 4.984 4.740 0.000 0.000 0.265 40 N C -0.975 174.442 175.510 -0.155 0.000 1.135 40 N CA 0.491 53.467 53.050 -0.125 0.000 0.925 40 N CB 2.197 40.686 38.487 0.002 0.000 1.662 40 N HN 0.299 nan 8.380 nan 0.000 0.489 41 N N 0.792 119.449 118.700 -0.071 0.000 2.036 41 N HA 0.037 4.777 4.740 0.000 0.000 0.228 41 N C -0.693 174.814 175.510 -0.004 0.000 1.368 41 N CA 0.065 53.081 53.050 -0.056 0.000 0.846 41 N CB 0.195 38.652 38.487 -0.050 0.000 1.145 41 N HN 0.135 nan 8.380 nan 0.000 0.502 42 V N 2.527 122.457 119.914 0.027 0.000 2.644 42 V HA 0.006 4.126 4.120 0.000 0.000 0.305 42 V C 1.076 177.221 176.094 0.085 0.000 1.053 42 V CA 0.410 62.745 62.300 0.058 0.000 1.186 42 V CB -0.435 31.439 31.823 0.085 0.000 0.895 42 V HN 0.474 nan 8.190 nan 0.000 0.490 43 R N 2.711 123.254 120.500 0.072 0.000 3.946 43 R HA -0.240 4.100 4.340 0.000 0.000 0.329 43 R C 1.277 177.614 176.300 0.061 0.000 1.209 43 R CA 0.794 56.944 56.100 0.084 0.000 0.909 43 R CB -1.783 28.607 30.300 0.149 0.000 1.355 43 R HN 1.574 nan 8.270 nan 0.000 0.539 44 G N -0.491 108.330 108.800 0.035 0.000 2.162 44 G HA2 -0.353 3.607 3.960 0.000 0.000 0.260 44 G HA3 -0.353 3.607 3.960 0.000 0.000 0.260 44 G C 0.061 174.957 174.900 -0.007 0.000 0.976 44 G CA 0.360 45.468 45.100 0.014 0.000 0.655 44 G HN 0.222 nan 8.290 nan 0.000 0.533 45 M N 1.853 121.443 119.600 -0.016 0.000 2.974 45 M HA 0.547 5.027 4.480 0.000 0.000 0.301 45 M C 0.594 176.826 176.300 -0.114 0.000 1.409 45 M CA -0.703 54.541 55.300 -0.094 0.000 1.515 45 M CB -0.254 32.239 32.600 -0.179 0.000 1.163 45 M HN 0.164 nan 8.290 nan 0.000 0.520 46 L N 2.882 124.041 121.223 -0.106 0.000 2.455 46 L HA 0.407 4.747 4.340 0.000 0.000 0.272 46 L C 0.896 177.577 176.870 -0.315 0.000 1.174 46 L CA -0.291 54.415 54.840 -0.223 0.000 0.869 46 L CB 0.098 42.086 42.059 -0.120 0.000 1.130 46 L HN 0.714 nan 8.230 nan 0.000 0.474 47 G N 2.908 111.401 108.800 -0.511 0.000 2.452 47 G HA2 0.720 4.680 3.960 0.000 0.000 0.324 47 G HA3 0.720 4.680 3.960 0.000 0.000 0.324 47 G C -1.356 173.076 174.900 -0.781 0.000 1.214 47 G CA -0.316 44.558 45.100 -0.376 0.000 0.947 47 G HN 0.307 nan 8.290 nan 0.000 0.478 48 F N -0.274 119.619 119.950 -0.095 0.000 2.588 48 F HA 0.631 5.158 4.527 0.000 0.000 0.310 48 F C 0.240 175.950 175.800 -0.151 0.000 1.082 48 F CA -0.719 57.207 58.000 -0.123 0.000 0.929 48 F CB 3.078 42.048 39.000 -0.050 0.000 1.254 48 F HN 0.313 nan 8.300 nan 0.000 0.455 49 T N 1.194 115.761 114.554 0.022 0.000 2.841 49 T HA 0.740 5.090 4.350 0.000 0.000 0.285 49 T C -0.083 174.637 174.700 0.033 0.000 0.991 49 T CA -0.726 61.358 62.100 -0.027 0.000 0.966 49 T CB 1.651 70.429 68.868 -0.150 0.000 0.962 49 T HN 0.949 nan 8.240 nan 0.000 0.438 50 G N 1.012 109.843 108.800 0.051 0.000 2.976 50 G HA2 0.722 4.682 3.960 0.000 0.000 0.276 50 G HA3 0.722 4.682 3.960 0.000 0.000 0.276 50 G C -1.261 173.679 174.900 0.066 0.000 1.207 50 G CA -0.435 44.697 45.100 0.053 0.000 0.803 50 G HN 0.698 nan 8.290 nan 0.000 0.572 51 T N -0.738 113.862 114.554 0.077 0.000 2.912 51 T HA 0.561 4.911 4.350 0.000 0.000 0.299 51 T C -2.188 172.599 174.700 0.145 0.000 1.052 51 T CA -0.307 61.848 62.100 0.092 0.000 0.996 51 T CB 1.416 70.312 68.868 0.048 0.000 1.070 51 T HN 0.512 nan 8.240 nan 0.000 0.465 52 Y N 3.643 123.959 120.300 0.026 0.000 2.363 52 Y HA 0.420 4.970 4.550 0.000 0.000 0.325 52 Y C 0.484 176.398 175.900 0.024 0.000 0.984 52 Y CA -0.629 57.491 58.100 0.033 0.000 1.248 52 Y CB 0.546 39.029 38.460 0.038 0.000 1.116 52 Y HN 0.834 nan 8.280 nan 0.000 0.470 53 K N 4.750 124.905 120.400 -0.407 0.000 3.077 53 K HA -0.265 4.055 4.320 0.000 0.000 0.264 53 K C 0.967 177.498 176.600 -0.114 0.000 1.008 53 K CA 0.981 57.083 56.287 -0.310 0.000 0.740 53 K CB -1.585 30.661 32.500 -0.423 0.000 1.273 53 K HN 1.282 nan 8.250 nan 0.000 0.477 54 G N -0.298 108.466 108.800 -0.059 0.000 2.253 54 G HA2 -0.347 3.613 3.960 0.000 0.000 0.251 54 G HA3 -0.347 3.613 3.960 0.000 0.000 0.251 54 G C 0.115 175.029 174.900 0.023 0.000 0.998 54 G CA 0.341 45.433 45.100 -0.013 0.000 0.621 54 G HN 0.265 nan 8.290 nan 0.000 0.524 55 R N 1.411 121.942 120.500 0.051 0.000 2.340 55 R HA 0.356 4.696 4.340 0.000 0.000 0.300 55 R C 0.420 176.776 176.300 0.093 0.000 1.069 55 R CA -0.378 55.770 56.100 0.080 0.000 0.984 55 R CB 0.657 31.026 30.300 0.115 0.000 1.003 55 R HN 0.406 nan 8.270 nan 0.000 0.459 56 K N 4.910 125.354 120.400 0.073 0.000 2.383 56 K HA 0.135 4.455 4.320 0.000 0.000 0.286 56 K C -0.424 176.226 176.600 0.083 0.000 1.051 56 K CA -0.006 56.324 56.287 0.072 0.000 0.974 56 K CB 0.404 32.941 32.500 0.060 0.000 0.968 56 K HN 0.362 nan 8.250 nan 0.000 0.475 57 I N 2.102 122.723 120.570 0.086 0.000 2.730 57 I HA 0.240 4.410 4.170 0.000 0.000 0.298 57 I C -0.303 175.863 176.117 0.083 0.000 1.089 57 I CA -0.674 60.675 61.300 0.083 0.000 1.041 57 I CB 2.017 40.063 38.000 0.077 0.000 1.235 57 I HN 0.541 nan 8.210 nan 0.000 0.423 58 S N 2.902 118.663 115.700 0.101 0.000 2.600 58 S HA 0.788 5.258 4.470 0.000 0.000 0.300 58 S C -0.972 173.713 174.600 0.143 0.000 1.087 58 S CA -0.620 57.655 58.200 0.125 0.000 0.965 58 S CB 2.970 66.305 63.200 0.225 0.000 1.089 58 S HN 0.442 nan 8.310 nan 0.000 0.496 59 V N 3.682 123.698 119.914 0.170 0.000 2.777 59 V HA 0.815 4.935 4.120 0.000 0.000 0.306 59 V C -1.472 174.733 176.094 0.187 0.000 1.112 59 V CA -0.426 61.973 62.300 0.165 0.000 0.917 59 V CB 1.768 33.685 31.823 0.157 0.000 1.018 59 V HN 0.963 nan 8.190 nan 0.000 0.426 60 M N 5.054 124.725 119.600 0.118 0.000 2.426 60 M HA 0.651 5.131 4.480 0.000 0.000 0.289 60 M C -0.145 176.116 176.300 -0.064 0.000 1.168 60 M CA -0.075 55.246 55.300 0.035 0.000 0.933 60 M CB 1.973 34.597 32.600 0.040 0.000 1.750 60 M HN 0.908 nan 8.290 nan 0.000 0.494 61 G N 0.909 109.626 108.800 -0.138 0.000 2.606 61 G HA2 0.333 4.293 3.960 0.000 0.000 0.252 61 G HA3 0.333 4.293 3.960 0.000 0.000 0.252 61 G C -0.177 174.519 174.900 -0.339 0.000 1.206 61 G CA 0.139 45.096 45.100 -0.239 0.000 0.861 61 G HN 1.026 nan 8.290 nan 0.000 0.561 62 H N -1.676 117.291 119.070 -0.172 0.000 3.170 62 H HA 0.459 5.015 4.556 0.000 0.000 0.264 62 H C 1.007 176.343 175.328 0.014 0.000 1.113 62 H CA -0.097 55.868 56.048 -0.138 0.000 1.194 62 H CB -0.126 29.634 29.762 -0.003 0.000 1.553 62 H HN 1.324 nan 8.280 nan 0.000 0.538 63 G N 0.809 109.635 108.800 0.044 0.000 2.795 63 G HA2 -0.213 3.747 3.960 0.000 0.000 0.664 63 G HA3 -0.213 3.747 3.960 0.000 0.000 0.664 63 G C -0.477 174.561 174.900 0.230 0.000 1.381 63 G CA -0.341 44.837 45.100 0.128 0.000 0.853 63 G HN 0.364 nan 8.290 nan 0.000 0.545 64 M N 1.118 120.797 119.600 0.133 0.000 2.233 64 M HA 0.554 5.034 4.480 0.000 0.000 0.355 64 M C 0.806 177.168 176.300 0.103 0.000 1.191 64 M CA 0.873 56.247 55.300 0.124 0.000 1.101 64 M CB 1.136 33.774 32.600 0.063 0.000 1.592 64 M HN 2.483 nan 8.290 nan 0.000 0.461 65 G N 2.087 110.938 108.800 0.085 0.000 2.697 65 G HA2 -0.120 3.840 3.960 0.000 0.000 0.686 65 G HA3 -0.120 3.840 3.960 0.000 0.000 0.686 65 G C 0.089 174.987 174.900 -0.003 0.000 1.179 65 G CA -0.965 44.159 45.100 0.040 0.000 0.765 65 G HN 0.798 nan 8.290 nan 0.000 0.649 66 I N 1.286 121.837 120.570 -0.032 0.000 2.208 66 I HA -0.124 4.046 4.170 0.000 0.000 0.245 66 I C 0.155 176.243 176.117 -0.049 0.000 1.097 66 I CA 1.916 63.178 61.300 -0.063 0.000 1.363 66 I CB -0.792 37.169 38.000 -0.066 0.000 1.051 66 I HN 0.417 nan 8.210 nan 0.000 0.413 67 P HA -0.155 nan 4.420 nan 0.000 0.216 67 P C 1.907 179.174 177.300 -0.055 0.000 1.150 67 P CA 1.441 64.518 63.100 -0.038 0.000 0.837 67 P CB 0.070 31.756 31.700 -0.023 0.000 0.786 68 S N -0.693 115.000 115.700 -0.012 0.000 2.338 68 S HA -0.167 4.303 4.470 0.000 0.000 0.218 68 S C 2.148 176.784 174.600 0.061 0.000 1.032 68 S CA 1.642 59.856 58.200 0.024 0.000 0.999 68 S CB -1.314 61.963 63.200 0.127 0.000 0.905 68 S HN 0.355 nan 8.310 nan 0.000 0.439 69 C N 1.118 120.457 119.300 0.066 0.000 2.419 69 C HA 0.106 4.566 4.460 0.000 0.000 0.281 69 C C 2.724 177.704 174.990 -0.016 0.000 1.336 69 C CA 0.814 59.852 59.018 0.033 0.000 1.770 69 C CB -1.807 25.765 27.740 -0.279 0.000 1.929 69 C HN 0.481 nan 8.230 nan 0.000 0.509 70 S N 1.425 117.090 115.700 -0.058 0.000 2.399 70 S HA -0.013 4.457 4.470 0.000 0.000 0.231 70 S C 1.678 176.219 174.600 -0.098 0.000 1.022 70 S CA 1.676 59.844 58.200 -0.055 0.000 0.983 70 S CB -0.408 62.765 63.200 -0.045 0.000 0.803 70 S HN 0.719 nan 8.310 nan 0.000 0.480 71 I N -0.005 120.445 120.570 -0.201 0.000 2.163 71 I HA -0.189 3.981 4.170 0.000 0.000 0.240 71 I C 2.014 177.913 176.117 -0.364 0.000 1.081 71 I CA 1.371 62.443 61.300 -0.381 0.000 1.353 71 I CB -0.354 37.209 38.000 -0.728 0.000 1.054 71 I HN 0.246 nan 8.210 nan 0.000 0.407 72 Y N 1.091 121.313 120.300 -0.130 0.000 2.145 72 Y HA -0.269 4.281 4.550 0.000 0.000 0.286 72 Y C 3.090 178.927 175.900 -0.105 0.000 1.145 72 Y CA 1.885 59.924 58.100 -0.102 0.000 1.148 72 Y CB -1.446 36.980 38.460 -0.057 0.000 0.981 72 Y HN 0.302 nan 8.280 nan 0.000 0.507 73 T N -1.406 113.187 114.554 0.065 0.000 2.720 73 T HA -0.224 4.126 4.350 0.000 0.000 0.268 73 T C 1.993 176.666 174.700 -0.046 0.000 1.037 73 T CA 1.500 63.609 62.100 0.015 0.000 1.144 73 T CB -0.239 68.643 68.868 0.023 0.000 0.864 73 T HN 0.089 nan 8.240 nan 0.000 0.444 74 K N 1.602 121.940 120.400 -0.103 0.000 2.002 74 K HA -0.143 4.177 4.320 0.000 0.000 0.209 74 K C 2.246 178.671 176.600 -0.291 0.000 1.048 74 K CA 1.914 58.031 56.287 -0.285 0.000 0.930 74 K CB -0.471 31.850 32.500 -0.299 0.000 0.714 74 K HN 0.616 nan 8.250 nan 0.000 0.438 75 E N 0.698 120.801 120.200 -0.161 0.000 2.077 75 E HA -0.166 4.184 4.350 0.000 0.000 0.193 75 E C 2.267 178.908 176.600 0.068 0.000 0.989 75 E CA 1.165 57.533 56.400 -0.053 0.000 0.800 75 E CB -0.151 29.575 29.700 0.044 0.000 0.746 75 E HN 0.251 nan 8.360 nan 0.000 0.452 76 L N 0.685 121.925 121.223 0.029 0.000 2.042 76 L HA -0.220 4.120 4.340 0.000 0.000 0.210 76 L C 2.466 179.367 176.870 0.052 0.000 1.076 76 L CA 1.091 55.945 54.840 0.025 0.000 0.749 76 L CB -0.373 41.594 42.059 -0.152 0.000 0.893 76 L HN 0.175 nan 8.230 nan 0.000 0.432 77 I N -0.525 120.027 120.570 -0.030 0.000 2.233 77 I HA -0.232 3.938 4.170 0.000 0.000 0.243 77 I C 2.649 178.726 176.117 -0.066 0.000 1.093 77 I CA 1.866 63.147 61.300 -0.031 0.000 1.380 77 I CB -0.485 37.495 38.000 -0.033 0.000 1.067 77 I HN 0.401 nan 8.210 nan 0.000 0.413 78 T N -3.327 111.125 114.554 -0.171 0.000 3.043 78 T HA 0.004 4.354 4.350 0.000 0.000 0.263 78 T C 0.992 175.594 174.700 -0.163 0.000 1.094 78 T CA 1.043 63.040 62.100 -0.171 0.000 1.127 78 T CB -0.147 68.552 68.868 -0.282 0.000 0.905 78 T HN 0.233 nan 8.240 nan 0.000 0.490 79 D N -0.716 119.560 120.400 -0.207 0.000 2.479 79 D HA 0.293 4.933 4.640 0.000 0.000 0.221 79 D C 0.258 176.163 176.300 -0.657 0.000 1.104 79 D CA -0.035 53.707 54.000 -0.430 0.000 0.849 79 D CB 0.334 40.789 40.800 -0.574 0.000 1.072 79 D HN 0.446 nan 8.370 nan 0.000 0.502 80 F N -0.212 119.714 119.950 -0.041 0.000 2.735 80 F HA 0.333 4.860 4.527 -0.000 0.000 0.308 80 F C 1.507 177.324 175.800 0.028 0.000 1.112 80 F CA -0.439 57.568 58.000 0.011 0.000 1.235 80 F CB 1.003 39.995 39.000 -0.013 0.000 1.027 80 F HN -0.048 nan 8.300 nan 0.000 0.528 81 G N 1.362 110.221 108.800 0.098 0.000 2.258 81 G HA2 -0.289 3.671 3.960 0.000 0.000 0.274 81 G HA3 -0.289 3.671 3.960 0.000 0.000 0.274 81 G C 0.135 175.095 174.900 0.100 0.000 1.021 81 G CA 0.211 45.361 45.100 0.083 0.000 0.798 81 G HN 0.184 nan 8.290 nan 0.000 0.507 82 V N 0.407 120.382 119.914 0.102 0.000 2.572 82 V HA 0.197 4.317 4.120 0.000 0.000 0.291 82 V C 1.453 177.589 176.094 0.069 0.000 1.039 82 V CA 0.358 62.710 62.300 0.087 0.000 1.055 82 V CB 1.407 33.265 31.823 0.057 0.000 0.969 82 V HN 0.302 nan 8.190 nan 0.000 0.482 83 K N 3.187 123.628 120.400 0.069 0.000 2.276 83 K HA 0.244 4.564 4.320 0.000 0.000 0.198 83 K C 0.317 176.952 176.600 0.058 0.000 1.052 83 K CA 0.698 57.022 56.287 0.061 0.000 0.984 83 K CB 0.343 32.876 32.500 0.056 0.000 0.836 83 K HN 0.528 nan 8.250 nan 0.000 0.490 84 K N 0.915 121.349 120.400 0.056 0.000 2.422 84 K HA 0.448 4.768 4.320 0.000 0.000 0.251 84 K C -0.827 175.806 176.600 0.055 0.000 0.933 84 K CA -0.626 55.692 56.287 0.052 0.000 0.798 84 K CB 2.367 34.890 32.500 0.039 0.000 1.238 84 K HN -0.194 nan 8.250 nan 0.000 0.428 85 I N 4.013 124.620 120.570 0.062 0.000 2.418 85 I HA 0.384 4.554 4.170 0.000 0.000 0.287 85 I C -0.434 175.723 176.117 0.067 0.000 1.008 85 I CA -0.566 60.773 61.300 0.065 0.000 1.104 85 I CB 1.440 39.484 38.000 0.073 0.000 1.264 85 I HN 0.560 nan 8.210 nan 0.000 0.438 86 I N 6.037 126.638 120.570 0.050 0.000 2.390 86 I HA 0.352 4.522 4.170 0.000 0.000 0.283 86 I C 0.451 176.595 176.117 0.046 0.000 1.016 86 I CA -0.652 60.670 61.300 0.037 0.000 1.151 86 I CB 1.288 39.285 38.000 -0.006 0.000 1.293 86 I HN 0.500 nan 8.210 nan 0.000 0.458 87 R N 6.757 127.295 120.500 0.062 0.000 2.298 87 R HA 0.480 4.820 4.340 0.000 0.000 0.310 87 R C -0.951 175.381 176.300 0.054 0.000 1.068 87 R CA -0.357 55.797 56.100 0.090 0.000 0.957 87 R CB 1.035 31.373 30.300 0.063 0.000 1.003 87 R HN 0.505 nan 8.270 nan 0.000 0.454 88 V N 2.374 122.318 119.914 0.051 0.000 2.325 88 V HA 0.791 4.911 4.120 0.000 0.000 0.280 88 V C 0.135 176.262 176.094 0.055 0.000 1.016 88 V CA -0.312 61.984 62.300 -0.005 0.000 0.818 88 V CB 0.905 32.666 31.823 -0.103 0.000 1.019 88 V HN 0.913 nan 8.190 nan 0.000 0.434 89 G N 3.405 112.243 108.800 0.063 0.000 3.085 89 G HA2 0.840 4.800 3.960 0.000 0.000 0.264 89 G HA3 0.840 4.800 3.960 0.000 0.000 0.264 89 G C -0.564 174.388 174.900 0.087 0.000 1.206 89 G CA -0.080 45.081 45.100 0.101 0.000 0.809 89 G HN 1.196 nan 8.290 nan 0.000 0.592 90 S N -2.134 113.615 115.700 0.083 0.000 2.671 90 S HA 0.800 5.270 4.470 0.000 0.000 0.299 90 S C -0.270 174.359 174.600 0.050 0.000 1.116 90 S CA -0.178 58.061 58.200 0.065 0.000 0.912 90 S CB 1.172 64.414 63.200 0.070 0.000 1.130 90 S HN 2.013 nan 8.310 nan 0.000 0.501 91 C N -1.095 118.219 119.300 0.024 0.000 3.320 91 C HA 0.974 5.434 4.460 0.000 0.000 0.335 91 C C 0.178 175.144 174.990 -0.040 0.000 1.430 91 C CA -0.348 58.673 59.018 0.005 0.000 1.271 91 C CB 0.775 28.513 27.740 -0.003 0.000 1.609 91 C HN 1.329 nan 8.230 nan 0.000 0.457 92 G N 0.149 108.901 108.800 -0.080 0.000 2.388 92 G HA2 0.809 4.769 3.960 0.000 0.000 0.330 92 G HA3 0.809 4.769 3.960 0.000 0.000 0.330 92 G C -0.422 174.344 174.900 -0.224 0.000 1.142 92 G CA 0.055 45.060 45.100 -0.158 0.000 0.908 92 G HN 1.699 nan 8.290 nan 0.000 0.473 93 A N 0.910 123.526 122.820 -0.341 0.000 2.312 93 A HA 0.622 4.942 4.320 0.000 0.000 0.328 93 A C 1.029 178.339 177.584 -0.458 0.000 1.158 93 A CA -0.148 51.617 52.037 -0.453 0.000 0.821 93 A CB 1.619 20.215 19.000 -0.674 0.000 1.170 93 A HN 1.592 nan 8.150 nan 0.000 0.490 94 V N 0.250 119.986 119.914 -0.296 0.000 3.645 94 V HA 0.359 4.479 4.120 0.000 0.000 0.275 94 V C 0.349 176.417 176.094 -0.043 0.000 1.356 94 V CA 0.214 62.416 62.300 -0.165 0.000 1.051 94 V CB -1.139 30.605 31.823 -0.132 0.000 0.828 94 V HN 0.543 nan 8.190 nan 0.000 0.441 95 L N 1.311 122.460 121.223 -0.123 0.000 2.312 95 L HA 0.399 4.739 4.340 0.000 0.000 0.281 95 L C -1.446 175.452 176.870 0.046 0.000 1.070 95 L CA -1.577 53.191 54.840 -0.120 0.000 0.805 95 L CB 1.615 43.401 42.059 -0.454 0.000 1.174 95 L HN -0.025 nan 8.230 nan 0.000 0.434 96 P HA -0.143 nan 4.420 nan 0.000 0.217 96 P C 0.985 178.401 177.300 0.193 0.000 1.150 96 P CA 1.372 64.565 63.100 0.154 0.000 0.832 96 P CB 0.036 31.806 31.700 0.116 0.000 0.787 97 H N -2.936 116.184 119.070 0.083 0.000 2.524 97 H HA 0.145 4.701 4.556 -0.000 0.000 0.282 97 H C 0.211 175.579 175.328 0.066 0.000 1.016 97 H CA -0.203 55.880 56.048 0.059 0.000 1.270 97 H CB -0.901 28.879 29.762 0.030 0.000 1.394 97 H HN -0.132 nan 8.280 nan 0.000 0.568 98 V N 3.103 122.941 119.914 -0.126 0.000 2.408 98 V HA 0.119 4.239 4.120 0.000 0.000 0.267 98 V C 0.093 176.180 176.094 -0.012 0.000 1.047 98 V CA -0.612 61.614 62.300 -0.122 0.000 0.937 98 V CB 0.914 32.577 31.823 -0.266 0.000 0.999 98 V HN 0.297 nan 8.190 nan 0.000 0.472 99 K N 3.432 123.849 120.400 0.028 0.000 2.168 99 K HA 0.503 4.823 4.320 0.000 0.000 0.239 99 K C -0.383 176.241 176.600 0.040 0.000 0.999 99 K CA -1.080 55.262 56.287 0.091 0.000 0.900 99 K CB 1.451 33.996 32.500 0.075 0.000 1.111 99 K HN 0.312 nan 8.250 nan 0.000 0.452 100 L N 2.500 123.769 121.223 0.077 0.000 2.490 100 L HA -0.017 4.323 4.340 0.000 0.000 0.274 100 L C 0.931 177.816 176.870 0.025 0.000 1.201 100 L CA 1.339 56.204 54.840 0.041 0.000 0.869 100 L CB -0.393 41.699 42.059 0.055 0.000 1.123 100 L HN 0.682 nan 8.230 nan 0.000 0.484 101 R N 0.674 121.183 120.500 0.015 0.000 3.728 101 R HA -0.154 4.186 4.340 0.000 0.000 0.478 101 R C -0.234 176.073 176.300 0.010 0.000 0.932 101 R CA 0.756 56.867 56.100 0.019 0.000 1.317 101 R CB -1.194 29.122 30.300 0.027 0.000 1.987 101 R HN 0.641 nan 8.270 nan 0.000 0.509 102 D N 0.574 120.973 120.400 -0.001 0.000 2.382 102 D HA 0.192 4.832 4.640 0.000 0.000 0.240 102 D C 0.045 176.338 176.300 -0.012 0.000 1.146 102 D CA 0.214 54.211 54.000 -0.006 0.000 0.897 102 D CB 0.895 41.685 40.800 -0.017 0.000 1.197 102 D HN -0.125 nan 8.370 nan 0.000 0.432 103 V N 2.588 122.495 119.914 -0.011 0.000 2.350 103 V HA 0.241 4.361 4.120 0.000 0.000 0.276 103 V C 0.249 176.333 176.094 -0.016 0.000 1.028 103 V CA -0.625 61.664 62.300 -0.018 0.000 0.860 103 V CB 1.541 33.350 31.823 -0.024 0.000 0.990 103 V HN 0.202 nan 8.190 nan 0.000 0.453 104 V N 6.786 126.690 119.914 -0.017 0.000 2.513 104 V HA 0.531 4.651 4.120 0.000 0.000 0.299 104 V C -0.158 175.936 176.094 -0.001 0.000 1.035 104 V CA -0.478 61.816 62.300 -0.010 0.000 0.889 104 V CB 2.011 33.825 31.823 -0.015 0.000 0.988 104 V HN 0.675 nan 8.190 nan 0.000 0.440 105 I N 3.462 124.036 120.570 0.008 0.000 2.389 105 I HA 0.449 4.619 4.170 0.000 0.000 0.288 105 I C 0.794 176.938 176.117 0.045 0.000 0.999 105 I CA -0.413 60.898 61.300 0.018 0.000 1.129 105 I CB 1.798 39.797 38.000 -0.001 0.000 1.288 105 I HN 0.729 nan 8.210 nan 0.000 0.444 106 G N 5.836 114.686 108.800 0.083 0.000 2.639 106 G HA2 0.219 4.179 3.960 0.000 0.000 0.312 106 G HA3 0.219 4.179 3.960 0.000 0.000 0.312 106 G C 0.681 175.675 174.900 0.157 0.000 0.911 106 G CA -0.415 44.764 45.100 0.131 0.000 1.410 106 G HN 0.794 nan 8.290 nan 0.000 0.469 107 M N 2.763 122.411 119.600 0.081 0.000 2.296 107 M HA 0.153 4.633 4.480 0.000 0.000 0.265 107 M C 1.017 177.324 176.300 0.012 0.000 1.064 107 M CA 1.352 56.668 55.300 0.027 0.000 1.109 107 M CB 0.219 32.842 32.600 0.038 0.000 1.396 107 M HN 0.433 nan 8.290 nan 0.000 0.430 108 G N -0.416 108.441 108.800 0.095 0.000 2.642 108 G HA2 0.716 4.676 3.960 0.000 0.000 0.293 108 G HA3 0.716 4.676 3.960 0.000 0.000 0.293 108 G C -2.057 172.957 174.900 0.190 0.000 1.341 108 G CA -0.380 44.786 45.100 0.109 0.000 0.916 108 G HN 0.314 nan 8.290 nan 0.000 0.474 109 A N -0.168 122.755 122.820 0.171 0.000 2.446 109 A HA 0.599 4.919 4.320 0.000 0.000 0.282 109 A C -0.061 177.510 177.584 -0.022 0.000 1.102 109 A CA -0.541 51.536 52.037 0.066 0.000 0.737 109 A CB 0.271 19.261 19.000 -0.017 0.000 1.212 109 A HN 1.000 nan 8.150 nan 0.000 0.434 110 C N 0.549 119.819 119.300 -0.049 0.000 2.470 110 C HA 0.961 5.421 4.460 0.000 0.000 0.350 110 C C 1.029 175.747 174.990 -0.453 0.000 1.341 110 C CA -0.005 58.946 59.018 -0.113 0.000 2.440 110 C CB 1.209 29.009 27.740 0.100 0.000 2.295 110 C HN 1.012 nan 8.230 nan 0.000 0.645 111 T N -0.693 113.539 114.554 -0.538 0.000 2.831 111 T HA 0.301 4.651 4.350 0.000 0.000 0.333 111 T C -1.096 173.376 174.700 -0.379 0.000 1.684 111 T CA -0.340 61.314 62.100 -0.743 0.000 1.049 111 T CB 1.021 69.662 68.868 -0.377 0.000 1.518 111 T HN 0.785 nan 8.240 nan 0.000 0.491 112 D N 0.906 121.145 120.400 -0.267 0.000 2.402 112 D HA 0.281 4.921 4.640 0.000 0.000 0.216 112 D C 0.777 177.064 176.300 -0.021 0.000 1.128 112 D CA -0.205 53.797 54.000 0.004 0.000 0.833 112 D CB 0.351 41.256 40.800 0.175 0.000 0.971 112 D HN 0.322 nan 8.370 nan 0.000 0.503 113 S N -0.007 115.649 115.700 -0.073 0.000 2.632 113 S HA 0.262 4.732 4.470 0.000 0.000 0.267 113 S C 0.760 175.345 174.600 -0.024 0.000 1.276 113 S CA -0.554 57.620 58.200 -0.044 0.000 0.998 113 S CB 1.514 64.676 63.200 -0.064 0.000 0.953 113 S HN 0.081 nan 8.310 nan 0.000 0.547 114 K N 1.409 121.801 120.400 -0.014 0.000 2.358 114 K HA 0.143 4.463 4.320 0.000 0.000 0.200 114 K C 1.611 178.206 176.600 -0.009 0.000 1.030 114 K CA 0.462 56.746 56.287 -0.005 0.000 1.097 114 K CB -0.051 32.448 32.500 -0.002 0.000 0.862 114 K HN 0.617 nan 8.250 nan 0.000 0.534 115 V N -1.411 118.492 119.914 -0.019 0.000 2.287 115 V HA -0.306 3.814 4.120 0.000 0.000 0.248 115 V C 1.356 177.430 176.094 -0.033 0.000 1.053 115 V CA 1.984 64.268 62.300 -0.027 0.000 1.027 115 V CB -0.805 30.998 31.823 -0.034 0.000 0.646 115 V HN 0.315 nan 8.190 nan 0.000 0.447 116 N N 0.065 118.753 118.700 -0.020 0.000 2.331 116 N HA -0.034 4.706 4.740 0.000 0.000 0.180 116 N C 2.040 177.575 175.510 0.041 0.000 1.019 116 N CA 0.942 53.976 53.050 -0.026 0.000 0.881 116 N CB -0.170 38.350 38.487 0.056 0.000 0.972 116 N HN 0.517 nan 8.380 nan 0.000 0.435 117 R N 0.671 121.203 120.500 0.054 0.000 2.090 117 R HA 0.048 4.388 4.340 0.000 0.000 0.228 117 R C 1.972 178.286 176.300 0.023 0.000 1.110 117 R CA 0.740 56.882 56.100 0.070 0.000 0.973 117 R CB -0.201 30.126 30.300 0.044 0.000 0.869 117 R HN 0.269 nan 8.270 nan 0.000 0.440 118 I N 0.520 121.088 120.570 -0.003 0.000 2.361 118 I HA -0.266 3.904 4.170 0.000 0.000 0.251 118 I C 2.318 178.415 176.117 -0.033 0.000 1.133 118 I CA 1.385 62.669 61.300 -0.025 0.000 1.413 118 I CB -0.128 37.856 38.000 -0.027 0.000 1.073 118 I HN 0.145 nan 8.210 nan 0.000 0.424 119 R N -0.349 120.132 120.500 -0.031 0.000 2.075 119 R HA -0.051 4.289 4.340 0.000 0.000 0.226 119 R C 1.069 177.398 176.300 0.047 0.000 1.114 119 R CA 0.946 57.016 56.100 -0.051 0.000 0.972 119 R CB -0.063 30.145 30.300 -0.153 0.000 0.869 119 R HN 0.125 nan 8.270 nan 0.000 0.437 120 F N 2.105 121.977 119.950 -0.129 0.000 2.916 120 F HA 0.233 4.760 4.527 0.000 0.000 0.294 120 F C -0.149 175.598 175.800 -0.088 0.000 1.189 120 F CA -0.648 57.314 58.000 -0.063 0.000 1.369 120 F CB -0.333 38.691 39.000 0.040 0.000 0.961 120 F HN -0.121 nan 8.300 nan 0.000 0.508 121 K N 1.049 121.352 120.400 -0.162 0.000 3.071 121 K HA -0.319 4.001 4.320 0.000 0.000 0.262 121 K C 0.243 176.560 176.600 -0.471 0.000 0.977 121 K CA 1.055 57.152 56.287 -0.317 0.000 0.721 121 K CB -1.265 30.991 32.500 -0.406 0.000 1.293 121 K HN 0.503 nan 8.250 nan 0.000 0.475 122 D N -1.228 119.044 120.400 -0.214 0.000 3.076 122 D HA -0.171 4.469 4.640 0.000 0.000 0.218 122 D C -0.203 176.059 176.300 -0.064 0.000 1.156 122 D CA 1.905 55.821 54.000 -0.140 0.000 0.921 122 D CB -0.840 39.867 40.800 -0.155 0.000 1.113 122 D HN 0.777 nan 8.370 nan 0.000 0.418 123 H N -0.799 118.344 119.070 0.121 0.000 2.760 123 H HA 0.510 5.066 4.556 -0.000 0.000 0.301 123 H C -0.250 175.257 175.328 0.297 0.000 1.498 123 H CA -0.970 55.181 56.048 0.172 0.000 1.525 123 H CB 0.595 30.426 29.762 0.115 0.000 1.771 123 H HN -0.153 nan 8.280 nan 0.000 0.827 124 D N 0.973 121.632 120.400 0.432 0.000 2.380 124 D HA 0.100 4.740 4.640 0.000 0.000 0.230 124 D C -1.128 175.319 176.300 0.244 0.000 1.154 124 D CA -0.092 54.071 54.000 0.271 0.000 0.859 124 D CB 0.046 40.927 40.800 0.134 0.000 1.045 124 D HN 0.172 nan 8.370 nan 0.000 0.495 125 F N 2.304 122.213 119.950 -0.069 0.000 2.405 125 F HA 0.504 5.031 4.527 -0.000 0.000 0.355 125 F C -0.030 175.626 175.800 -0.241 0.000 1.121 125 F CA -1.374 56.341 58.000 -0.476 0.000 1.112 125 F CB 0.907 39.504 39.000 -0.671 0.000 1.126 125 F HN 0.324 nan 8.300 nan 0.000 0.481 126 A N 6.117 128.398 122.820 -0.898 0.000 2.457 126 A HA 0.573 4.893 4.320 0.000 0.000 0.298 126 A C 0.211 177.262 177.584 -0.889 0.000 1.288 126 A CA -0.084 51.571 52.037 -0.637 0.000 0.956 126 A CB -0.980 17.761 19.000 -0.433 0.000 1.135 126 A HN 1.120 nan 8.150 nan 0.000 0.535 127 A N 3.990 126.565 122.820 -0.408 0.000 2.444 127 A HA 0.505 4.825 4.320 0.000 0.000 0.287 127 A C 0.313 177.894 177.584 -0.004 0.000 1.195 127 A CA -0.033 51.978 52.037 -0.045 0.000 0.858 127 A CB -0.804 18.335 19.000 0.232 0.000 1.117 127 A HN 1.266 nan 8.150 nan 0.000 0.521 128 I N -0.717 119.732 120.570 -0.202 0.000 2.892 128 I HA 0.879 5.049 4.170 0.000 0.000 0.306 128 I C 0.243 175.872 176.117 -0.813 0.000 1.078 128 I CA -1.216 59.853 61.300 -0.385 0.000 1.032 128 I CB 2.094 39.934 38.000 -0.267 0.000 1.229 128 I HN 0.506 nan 8.210 nan 0.000 0.435 129 A N 2.153 124.444 122.820 -0.883 0.000 2.249 129 A HA 0.360 4.680 4.320 0.000 0.000 0.281 129 A C -0.602 176.802 177.584 -0.301 0.000 1.127 129 A CA -0.216 51.359 52.037 -0.771 0.000 0.833 129 A CB 0.311 19.025 19.000 -0.477 0.000 1.140 129 A HN 0.884 nan 8.150 nan 0.000 0.502 130 D N -1.205 119.090 120.400 -0.174 0.000 2.308 130 D HA 0.232 4.872 4.640 0.000 0.000 0.251 130 D C 0.597 176.886 176.300 -0.019 0.000 1.127 130 D CA -0.254 53.712 54.000 -0.056 0.000 0.876 130 D CB 0.243 41.024 40.800 -0.032 0.000 1.176 130 D HN 0.345 nan 8.370 nan 0.000 0.446 131 F N 3.353 123.257 119.950 -0.077 0.000 2.126 131 F HA -0.157 4.370 4.527 0.000 0.000 0.299 131 F C 1.527 177.304 175.800 -0.038 0.000 1.096 131 F CA 1.568 59.533 58.000 -0.058 0.000 1.255 131 F CB -0.030 38.941 39.000 -0.048 0.000 0.997 131 F HN 0.426 nan 8.300 nan 0.000 0.479 132 D N 0.160 120.470 120.400 -0.150 0.000 2.117 132 D HA -0.204 4.436 4.640 0.000 0.000 0.197 132 D C 2.394 178.553 176.300 -0.236 0.000 0.987 132 D CA 1.668 55.535 54.000 -0.221 0.000 0.829 132 D CB -0.375 40.405 40.800 -0.034 0.000 0.961 132 D HN 0.346 nan 8.370 nan 0.000 0.460 133 M N -0.085 119.423 119.600 -0.153 0.000 2.117 133 M HA -0.139 4.341 4.480 0.000 0.000 0.262 133 M C 2.247 178.451 176.300 -0.159 0.000 1.065 133 M CA 0.827 56.056 55.300 -0.119 0.000 1.114 133 M CB -0.095 32.465 32.600 -0.067 0.000 1.361 133 M HN -0.085 nan 8.290 nan 0.000 0.408 134 V N 0.060 119.844 119.914 -0.216 0.000 2.295 134 V HA -0.284 3.836 4.120 0.000 0.000 0.246 134 V C 2.391 178.325 176.094 -0.266 0.000 1.049 134 V CA 1.901 64.075 62.300 -0.209 0.000 1.024 134 V CB -0.810 30.890 31.823 -0.204 0.000 0.648 134 V HN 0.467 nan 8.190 nan 0.000 0.447 135 R N 0.116 120.337 120.500 -0.464 0.000 2.096 135 R HA -0.171 4.169 4.340 0.000 0.000 0.235 135 R C 2.228 178.400 176.300 -0.213 0.000 1.127 135 R CA 1.725 57.586 56.100 -0.399 0.000 0.968 135 R CB -0.243 29.697 30.300 -0.599 0.000 0.861 135 R HN 0.563 nan 8.270 nan 0.000 0.440 136 N N 0.595 119.183 118.700 -0.185 0.000 2.084 136 N HA -0.146 4.594 4.740 0.000 0.000 0.190 136 N C 1.633 177.089 175.510 -0.089 0.000 1.030 136 N CA 1.520 54.504 53.050 -0.110 0.000 0.849 136 N CB -0.423 38.011 38.487 -0.088 0.000 1.012 136 N HN 0.259 nan 8.380 nan 0.000 0.423 137 A N 0.972 123.734 122.820 -0.097 0.000 1.902 137 A HA -0.080 4.240 4.320 0.000 0.000 0.217 137 A C 2.551 180.095 177.584 -0.068 0.000 1.181 137 A CA 1.352 53.341 52.037 -0.079 0.000 0.623 137 A CB -0.821 18.134 19.000 -0.075 0.000 0.818 137 A HN 0.100 nan 8.150 nan 0.000 0.443 138 V N 0.726 120.595 119.914 -0.076 0.000 2.255 138 V HA -0.267 3.853 4.120 0.000 0.000 0.247 138 V C 2.210 178.278 176.094 -0.043 0.000 1.051 138 V CA 2.398 64.665 62.300 -0.056 0.000 1.018 138 V CB -0.873 30.913 31.823 -0.061 0.000 0.641 138 V HN 0.500 nan 8.190 nan 0.000 0.445 139 D N 0.340 120.710 120.400 -0.050 0.000 2.144 139 D HA -0.104 4.536 4.640 0.000 0.000 0.199 139 D C 2.187 178.472 176.300 -0.024 0.000 0.984 139 D CA 1.615 55.595 54.000 -0.033 0.000 0.834 139 D CB -0.374 40.405 40.800 -0.035 0.000 0.955 139 D HN 0.445 nan 8.370 nan 0.000 0.465 140 A N 0.853 123.654 122.820 -0.032 0.000 1.930 140 A HA 0.013 4.333 4.320 0.000 0.000 0.217 140 A C 2.279 179.850 177.584 -0.022 0.000 1.175 140 A CA 1.946 53.969 52.037 -0.024 0.000 0.627 140 A CB -0.563 18.415 19.000 -0.037 0.000 0.815 140 A HN 0.229 nan 8.150 nan 0.000 0.443 141 A N -0.109 122.693 122.820 -0.029 0.000 1.873 141 A HA -0.146 4.174 4.320 0.000 0.000 0.215 141 A C 2.144 179.721 177.584 -0.011 0.000 1.186 141 A CA 1.880 53.903 52.037 -0.024 0.000 0.616 141 A CB -0.483 18.500 19.000 -0.028 0.000 0.823 141 A HN 0.507 nan 8.150 nan 0.000 0.442 142 K N -0.257 120.137 120.400 -0.010 0.000 2.063 142 K HA -0.129 4.191 4.320 0.000 0.000 0.208 142 K C 2.091 178.693 176.600 0.002 0.000 1.048 142 K CA 1.259 57.544 56.287 -0.003 0.000 0.928 142 K CB -0.324 32.174 32.500 -0.003 0.000 0.713 142 K HN 0.374 nan 8.250 nan 0.000 0.442 143 A N 0.616 123.437 122.820 0.002 0.000 2.019 143 A HA -0.108 4.212 4.320 0.000 0.000 0.219 143 A C 1.599 179.191 177.584 0.013 0.000 1.164 143 A CA 1.083 53.125 52.037 0.008 0.000 0.644 143 A CB -0.187 18.819 19.000 0.010 0.000 0.805 143 A HN 0.267 nan 8.150 nan 0.000 0.449 144 L N -0.540 120.690 121.223 0.011 0.000 2.629 144 L HA 0.278 4.618 4.340 0.000 0.000 0.230 144 L C 1.522 178.401 176.870 0.014 0.000 1.151 144 L CA 0.623 55.473 54.840 0.017 0.000 0.924 144 L CB -0.863 41.204 42.059 0.014 0.000 1.137 144 L HN 0.553 nan 8.230 nan 0.000 0.457 145 G N 0.634 109.440 108.800 0.011 0.000 2.305 145 G HA2 -0.296 3.664 3.960 0.000 0.000 0.287 145 G HA3 -0.296 3.664 3.960 0.000 0.000 0.287 145 G C 0.268 175.174 174.900 0.010 0.000 1.036 145 G CA 0.377 45.484 45.100 0.011 0.000 0.887 145 G HN 0.346 nan 8.290 nan 0.000 0.505 146 I N 0.828 121.402 120.570 0.006 0.000 2.436 146 I HA 0.280 4.450 4.170 0.000 0.000 0.289 146 I C -0.761 175.357 176.117 0.001 0.000 1.010 146 I CA -1.156 60.146 61.300 0.004 0.000 1.098 146 I CB 1.747 39.745 38.000 -0.002 0.000 1.266 146 I HN 0.164 nan 8.210 nan 0.000 0.434 147 D N 6.412 126.815 120.400 0.005 0.000 2.347 147 D HA 0.472 5.112 4.640 0.000 0.000 0.235 147 D C -0.339 175.963 176.300 0.004 0.000 1.149 147 D CA -0.370 53.634 54.000 0.006 0.000 0.850 147 D CB 1.528 42.335 40.800 0.012 0.000 1.061 147 D HN 0.451 nan 8.370 nan 0.000 0.487 148 A N 3.539 126.359 122.820 -0.000 0.000 2.304 148 A HA 0.596 4.916 4.320 0.000 0.000 0.323 148 A C 0.115 177.701 177.584 0.004 0.000 1.195 148 A CA -1.023 51.012 52.037 -0.003 0.000 0.826 148 A CB 0.812 19.803 19.000 -0.015 0.000 1.184 148 A HN 0.481 nan 8.150 nan 0.000 0.496 149 R N 1.051 121.555 120.500 0.007 0.000 2.357 149 R HA 0.512 4.852 4.340 0.000 0.000 0.296 149 R C -0.989 175.320 176.300 0.016 0.000 1.052 149 R CA -0.417 55.693 56.100 0.017 0.000 0.988 149 R CB 1.357 31.667 30.300 0.018 0.000 1.025 149 R HN 0.398 nan 8.270 nan 0.000 0.469 150 V N 2.433 122.362 119.914 0.024 0.000 2.417 150 V HA 0.777 4.897 4.120 0.000 0.000 0.291 150 V C 0.577 176.696 176.094 0.041 0.000 1.024 150 V CA -0.126 62.191 62.300 0.028 0.000 0.861 150 V CB 1.401 33.239 31.823 0.025 0.000 0.985 150 V HN 1.071 nan 8.190 nan 0.000 0.436 151 G N 4.151 112.979 108.800 0.046 0.000 2.474 151 G HA2 0.208 4.168 3.960 0.000 0.000 0.234 151 G HA3 0.208 4.168 3.960 0.000 0.000 0.234 151 G C -1.310 173.630 174.900 0.066 0.000 1.204 151 G CA -0.756 44.377 45.100 0.056 0.000 0.939 151 G HN 0.535 nan 8.290 nan 0.000 0.491 152 N N -0.209 118.535 118.700 0.074 0.000 2.456 152 N HA 0.642 5.382 4.740 0.000 0.000 0.288 152 N C -0.383 175.183 175.510 0.094 0.000 1.059 152 N CA -0.433 52.671 53.050 0.090 0.000 0.946 152 N CB 1.448 39.996 38.487 0.102 0.000 1.150 152 N HN 0.292 nan 8.380 nan 0.000 0.479 153 L N 1.700 122.981 121.223 0.097 0.000 2.331 153 L HA 0.564 4.904 4.340 0.000 0.000 0.268 153 L C -0.985 175.968 176.870 0.138 0.000 1.015 153 L CA -0.913 53.983 54.840 0.093 0.000 0.807 153 L CB 1.192 43.277 42.059 0.043 0.000 1.293 153 L HN 0.487 nan 8.230 nan 0.000 0.451 154 F N 0.067 120.023 119.950 0.009 0.000 2.507 154 F HA 0.393 4.920 4.527 -0.000 0.000 0.328 154 F C -0.426 175.373 175.800 -0.001 0.000 1.136 154 F CA -0.377 57.631 58.000 0.013 0.000 0.930 154 F CB 1.649 40.670 39.000 0.036 0.000 1.166 154 F HN 0.218 nan 8.300 nan 0.000 0.436 155 S N 5.579 120.958 115.700 -0.535 0.000 2.404 155 S HA 0.691 5.161 4.470 0.000 0.000 0.309 155 S C -0.009 174.346 174.600 -0.408 0.000 1.076 155 S CA -0.563 57.439 58.200 -0.331 0.000 1.095 155 S CB 0.703 63.732 63.200 -0.285 0.000 0.972 155 S HN 0.802 nan 8.310 nan 0.000 0.484 156 A N 2.348 125.149 122.820 -0.032 0.000 2.327 156 A HA 0.459 4.779 4.320 0.000 0.000 0.283 156 A C 0.621 178.242 177.584 0.062 0.000 1.127 156 A CA -0.535 51.583 52.037 0.135 0.000 0.810 156 A CB 0.355 19.542 19.000 0.311 0.000 1.066 156 A HN 0.633 nan 8.150 nan 0.000 0.492 157 D N 0.529 120.967 120.400 0.062 0.000 2.240 157 D HA 0.106 4.746 4.640 0.000 0.000 0.206 157 D C 0.059 176.414 176.300 0.090 0.000 0.963 157 D CA 1.152 55.183 54.000 0.052 0.000 0.863 157 D CB 0.097 40.917 40.800 0.034 0.000 0.973 157 D HN 0.473 nan 8.370 nan 0.000 0.501 158 L N 1.194 122.481 121.223 0.107 0.000 2.294 158 L HA 0.234 4.574 4.340 0.000 0.000 0.283 158 L C 0.648 177.598 176.870 0.133 0.000 1.015 158 L CA -0.681 54.237 54.840 0.131 0.000 0.831 158 L CB 1.700 43.825 42.059 0.110 0.000 1.217 158 L HN -0.113 nan 8.230 nan 0.000 0.420 159 F N 3.593 123.524 119.950 -0.031 0.000 2.171 159 F HA -0.150 4.377 4.527 0.000 0.000 0.300 159 F C 0.490 176.122 175.800 -0.279 0.000 1.090 159 F CA 1.195 59.087 58.000 -0.180 0.000 1.293 159 F CB 0.142 38.942 39.000 -0.333 0.000 1.013 159 F HN 0.272 nan 8.300 nan 0.000 0.486 160 Y N 0.839 121.331 120.300 0.321 0.000 2.841 160 Y HA 0.320 4.870 4.550 -0.000 0.000 0.329 160 Y C 0.366 176.317 175.900 0.085 0.000 1.062 160 Y CA -0.857 57.363 58.100 0.200 0.000 1.281 160 Y CB 0.351 38.945 38.460 0.224 0.000 1.147 160 Y HN -0.211 nan 8.280 nan 0.000 0.521 161 S N 4.082 119.839 115.700 0.095 0.000 2.565 161 S HA 0.269 4.739 4.470 0.000 0.000 0.274 161 S C -0.909 173.694 174.600 0.005 0.000 1.309 161 S CA -1.254 56.949 58.200 0.004 0.000 1.043 161 S CB 0.756 63.862 63.200 -0.156 0.000 0.939 161 S HN 0.543 nan 8.310 nan 0.000 0.504 162 P HA 0.068 nan 4.420 nan 0.000 0.227 162 P C -0.201 177.079 177.300 -0.033 0.000 1.161 162 P CA 0.334 63.437 63.100 0.004 0.000 0.788 162 P CB -0.049 31.660 31.700 0.013 0.000 0.822 163 D N 0.836 121.190 120.400 -0.078 0.000 2.453 163 D HA 0.175 4.815 4.640 0.000 0.000 0.223 163 D C 1.458 177.649 176.300 -0.182 0.000 1.183 163 D CA -0.290 53.645 54.000 -0.108 0.000 0.933 163 D CB 0.268 41.000 40.800 -0.113 0.000 1.038 163 D HN -0.004 nan 8.370 nan 0.000 0.513 164 G N 3.249 111.982 108.800 -0.112 0.000 2.422 164 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 164 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 164 G C 1.110 175.949 174.900 -0.101 0.000 1.140 164 G CA 0.730 45.770 45.100 -0.100 0.000 0.775 164 G HN 0.635 nan 8.290 nan 0.000 0.545 165 E N -0.402 119.750 120.200 -0.081 0.000 2.418 165 E HA -0.031 4.319 4.350 0.000 0.000 0.197 165 E C 2.136 178.685 176.600 -0.086 0.000 1.026 165 E CA 0.531 56.902 56.400 -0.048 0.000 0.862 165 E CB -0.213 29.472 29.700 -0.025 0.000 0.799 165 E HN 0.328 nan 8.360 nan 0.000 0.518 166 M N 0.440 119.914 119.600 -0.210 0.000 2.279 166 M HA -0.007 4.473 4.480 0.000 0.000 0.264 166 M C 1.290 177.455 176.300 -0.224 0.000 1.062 166 M CA 1.473 56.614 55.300 -0.265 0.000 1.099 166 M CB -0.370 31.985 32.600 -0.408 0.000 1.394 166 M HN 0.243 nan 8.290 nan 0.000 0.426 167 F N -0.231 119.629 119.950 -0.150 0.000 2.216 167 F HA -0.226 4.301 4.527 0.000 0.000 0.300 167 F C 1.832 177.579 175.800 -0.087 0.000 1.085 167 F CA 0.476 58.388 58.000 -0.147 0.000 1.326 167 F CB -0.340 38.593 39.000 -0.113 0.000 1.027 167 F HN 0.163 nan 8.300 nan 0.000 0.497 168 D N -0.081 120.394 120.400 0.125 0.000 2.149 168 D HA -0.115 4.525 4.640 0.000 0.000 0.201 168 D C 2.384 178.728 176.300 0.074 0.000 0.972 168 D CA 0.908 54.956 54.000 0.080 0.000 0.835 168 D CB -0.396 40.438 40.800 0.057 0.000 0.966 168 D HN 0.060 nan 8.370 nan 0.000 0.476 169 V N 0.803 120.757 119.914 0.066 0.000 2.358 169 V HA -0.223 3.897 4.120 0.000 0.000 0.246 169 V C 2.491 178.687 176.094 0.169 0.000 1.047 169 V CA 1.261 63.637 62.300 0.126 0.000 1.035 169 V CB -0.405 31.457 31.823 0.065 0.000 0.658 169 V HN 0.193 nan 8.190 nan 0.000 0.452 170 M N -0.333 119.302 119.600 0.059 0.000 2.108 170 M HA -0.238 4.242 4.480 0.000 0.000 0.261 170 M C 2.288 178.645 176.300 0.096 0.000 1.066 170 M CA 2.109 57.443 55.300 0.056 0.000 1.107 170 M CB -0.459 32.117 32.600 -0.040 0.000 1.356 170 M HN 0.421 nan 8.290 nan 0.000 0.406 171 E N 0.729 120.972 120.200 0.071 0.000 2.072 171 E HA -0.238 4.112 4.350 0.000 0.000 0.191 171 E C 1.993 178.615 176.600 0.037 0.000 0.985 171 E CA 1.221 57.649 56.400 0.046 0.000 0.801 171 E CB 0.042 29.765 29.700 0.038 0.000 0.750 171 E HN 0.370 nan 8.360 nan 0.000 0.452 172 K N -0.459 119.957 120.400 0.027 0.000 2.097 172 K HA -0.168 4.152 4.320 0.000 0.000 0.206 172 K C 0.915 177.356 176.600 -0.265 0.000 1.049 172 K CA 1.298 57.522 56.287 -0.105 0.000 0.933 172 K CB -0.083 32.350 32.500 -0.111 0.000 0.717 172 K HN 0.210 nan 8.250 nan 0.000 0.442 173 Y N -0.008 120.313 120.300 0.034 0.000 2.532 173 Y HA 0.215 4.765 4.550 -0.000 0.000 0.283 173 Y C 1.042 176.971 175.900 0.048 0.000 1.181 173 Y CA 0.329 58.453 58.100 0.041 0.000 1.256 173 Y CB 0.757 39.243 38.460 0.044 0.000 1.112 173 Y HN 0.341 nan 8.280 nan 0.000 0.521 174 G N 0.429 109.288 108.800 0.099 0.000 2.160 174 G HA2 -0.282 3.678 3.960 0.000 0.000 0.251 174 G HA3 -0.282 3.678 3.960 0.000 0.000 0.251 174 G C 0.041 174.992 174.900 0.085 0.000 1.008 174 G CA -0.161 44.993 45.100 0.090 0.000 0.724 174 G HN 0.162 nan 8.290 nan 0.000 0.514 175 I N 0.266 120.893 120.570 0.096 0.000 2.752 175 I HA 0.031 4.201 4.170 0.000 0.000 0.289 175 I C 1.799 177.927 176.117 0.019 0.000 1.197 175 I CA -0.312 61.041 61.300 0.087 0.000 1.432 175 I CB 0.623 38.690 38.000 0.112 0.000 1.359 175 I HN -0.039 nan 8.210 nan 0.000 0.571 176 L N 5.684 126.916 121.223 0.015 0.000 2.162 176 L HA 0.236 4.576 4.340 0.000 0.000 0.205 176 L C 1.102 177.933 176.870 -0.065 0.000 1.086 176 L CA 0.868 55.685 54.840 -0.038 0.000 0.778 176 L CB -0.598 41.454 42.059 -0.011 0.000 0.928 176 L HN 0.804 nan 8.230 nan 0.000 0.446 177 G N -1.992 106.798 108.800 -0.017 0.000 2.698 177 G HA2 0.543 4.503 3.960 0.000 0.000 0.293 177 G HA3 0.543 4.503 3.960 0.000 0.000 0.293 177 G C -1.984 172.938 174.900 0.036 0.000 1.437 177 G CA -0.405 44.676 45.100 -0.032 0.000 0.852 177 G HN -0.274 nan 8.290 nan 0.000 0.499 178 V N 1.365 121.291 119.914 0.020 0.000 2.384 178 V HA 0.682 4.802 4.120 0.000 0.000 0.287 178 V C -0.033 176.107 176.094 0.076 0.000 1.020 178 V CA -0.434 61.931 62.300 0.107 0.000 0.850 178 V CB 0.728 32.603 31.823 0.087 0.000 0.987 178 V HN 1.082 nan 8.190 nan 0.000 0.436 179 E N 4.306 124.568 120.200 0.103 0.000 2.359 179 E HA 0.651 5.001 4.350 0.000 0.000 0.223 179 E C -0.460 176.183 176.600 0.071 0.000 0.877 179 E CA -0.842 55.604 56.400 0.077 0.000 0.887 179 E CB 1.342 31.070 29.700 0.046 0.000 1.890 179 E HN 0.291 nan 8.360 nan 0.000 0.419 180 M N -0.597 119.029 119.600 0.045 0.000 2.540 180 M HA 0.355 4.835 4.480 0.000 0.000 0.404 180 M C -0.344 175.927 176.300 -0.048 0.000 1.133 180 M CA 0.198 55.509 55.300 0.019 0.000 0.900 180 M CB 0.830 33.477 32.600 0.079 0.000 1.540 180 M HN 0.467 nan 8.290 nan 0.000 0.539 181 E N 0.130 120.267 120.200 -0.105 0.000 2.489 181 E HA 0.332 4.682 4.350 0.000 0.000 0.208 181 E C 1.826 178.252 176.600 -0.291 0.000 0.814 181 E CA 0.700 56.981 56.400 -0.198 0.000 1.348 181 E CB 0.009 29.535 29.700 -0.290 0.000 1.334 181 E HN 0.286 nan 8.360 nan 0.000 0.672 182 A N 1.774 124.391 122.820 -0.338 0.000 1.894 182 A HA -0.311 4.009 4.320 0.000 0.000 0.220 182 A C 2.379 179.522 177.584 -0.736 0.000 1.237 182 A CA 2.820 54.477 52.037 -0.633 0.000 0.660 182 A CB -1.227 17.461 19.000 -0.521 0.000 0.835 182 A HN 0.302 nan 8.150 nan 0.000 0.461 183 A N -1.231 121.356 122.820 -0.388 0.000 2.024 183 A HA 0.132 4.452 4.320 0.000 0.000 0.220 183 A C 2.345 179.866 177.584 -0.105 0.000 1.164 183 A CA 2.039 53.964 52.037 -0.187 0.000 0.643 183 A CB -1.209 17.702 19.000 -0.147 0.000 0.806 183 A HN 0.887 nan 8.150 nan 0.000 0.451 184 G N -0.212 108.495 108.800 -0.156 0.000 2.396 184 G HA2 -0.056 3.904 3.960 0.000 0.000 0.214 184 G HA3 -0.056 3.904 3.960 0.000 0.000 0.214 184 G C 1.485 176.348 174.900 -0.061 0.000 1.166 184 G CA 0.911 45.955 45.100 -0.093 0.000 0.793 184 G HN 0.470 nan 8.290 nan 0.000 0.533 185 I N -0.564 119.929 120.570 -0.128 0.000 2.315 185 I HA -0.124 4.046 4.170 0.000 0.000 0.248 185 I C 2.392 178.605 176.117 0.159 0.000 1.117 185 I CA 0.868 62.146 61.300 -0.036 0.000 1.404 185 I CB -0.292 37.639 38.000 -0.115 0.000 1.071 185 I HN 0.216 nan 8.210 nan 0.000 0.419 186 Y N 0.754 121.069 120.300 0.024 0.000 2.242 186 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 186 Y C 2.700 178.668 175.900 0.113 0.000 1.137 186 Y CA 0.380 58.521 58.100 0.068 0.000 1.181 186 Y CB -0.480 38.018 38.460 0.064 0.000 0.989 186 Y HN 0.207 nan 8.280 nan 0.000 0.527 187 G N -0.291 108.647 108.800 0.229 0.000 2.402 187 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 187 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 187 G C 1.676 176.570 174.900 -0.011 0.000 1.162 187 G CA 0.975 46.099 45.100 0.040 0.000 0.777 187 G HN 0.212 nan 8.290 nan 0.000 0.539 188 V N 1.639 121.601 119.914 0.079 0.000 2.295 188 V HA -0.134 3.986 4.120 0.000 0.000 0.246 188 V C 3.344 179.571 176.094 0.220 0.000 1.049 188 V CA 2.010 64.418 62.300 0.181 0.000 1.024 188 V CB -0.874 31.063 31.823 0.191 0.000 0.648 188 V HN 0.466 nan 8.190 nan 0.000 0.447 189 A N 0.046 122.973 122.820 0.179 0.000 1.883 189 A HA -0.189 4.131 4.320 0.000 0.000 0.217 189 A C 2.430 180.081 177.584 0.111 0.000 1.186 189 A CA 2.383 54.517 52.037 0.162 0.000 0.624 189 A CB -0.854 18.237 19.000 0.152 0.000 0.822 189 A HN 0.586 nan 8.150 nan 0.000 0.444 190 A N -0.419 122.448 122.820 0.078 0.000 1.877 190 A HA -0.188 4.132 4.320 0.000 0.000 0.216 190 A C 2.046 179.570 177.584 -0.101 0.000 1.186 190 A CA 1.873 53.926 52.037 0.027 0.000 0.620 190 A CB -0.625 18.422 19.000 0.078 0.000 0.822 190 A HN 0.686 nan 8.150 nan 0.000 0.443 191 E N -1.354 118.703 120.200 -0.237 0.000 2.118 191 E HA -0.166 4.184 4.350 0.000 0.000 0.195 191 E C 0.645 176.846 176.600 -0.666 0.000 0.992 191 E CA 1.245 57.332 56.400 -0.522 0.000 0.804 191 E CB -0.150 29.091 29.700 -0.765 0.000 0.741 191 E HN 0.660 nan 8.360 nan 0.000 0.458 192 F N -0.667 119.276 119.950 -0.012 0.000 2.668 192 F HA 0.366 4.894 4.527 0.000 0.000 0.301 192 F C 0.919 176.725 175.800 0.010 0.000 1.106 192 F CA 0.061 58.060 58.000 -0.002 0.000 1.289 192 F CB 1.353 40.351 39.000 -0.003 0.000 1.006 192 F HN 0.074 nan 8.300 nan 0.000 0.535 193 G N 1.524 110.388 108.800 0.106 0.000 2.338 193 G HA2 -0.027 3.933 3.960 0.000 0.000 0.296 193 G HA3 -0.027 3.933 3.960 0.000 0.000 0.296 193 G C 0.037 174.995 174.900 0.096 0.000 1.040 193 G CA 0.178 45.330 45.100 0.086 0.000 1.004 193 G HN 0.719 nan 8.290 nan 0.000 0.509 194 A N -0.608 122.276 122.820 0.107 0.000 2.414 194 A HA 0.970 5.290 4.320 0.000 0.000 0.278 194 A C 0.052 177.681 177.584 0.075 0.000 1.228 194 A CA -0.702 51.390 52.037 0.091 0.000 0.857 194 A CB 1.250 20.312 19.000 0.103 0.000 1.389 194 A HN 0.422 nan 8.150 nan 0.000 0.452 195 K N -0.537 119.901 120.400 0.064 0.000 2.270 195 K HA 0.713 5.033 4.320 0.000 0.000 0.255 195 K C -0.735 175.901 176.600 0.060 0.000 0.936 195 K CA -0.294 56.020 56.287 0.046 0.000 0.809 195 K CB 2.260 34.778 32.500 0.030 0.000 1.131 195 K HN 0.900 nan 8.250 nan 0.000 0.427 196 A N 2.214 125.068 122.820 0.057 0.000 2.515 196 A HA 0.849 5.169 4.320 0.000 0.000 0.296 196 A C -1.955 175.707 177.584 0.130 0.000 1.094 196 A CA -0.672 51.445 52.037 0.133 0.000 0.718 196 A CB 1.439 20.602 19.000 0.272 0.000 1.307 196 A HN 0.543 nan 8.150 nan 0.000 0.408 197 L N 0.079 121.433 121.223 0.219 0.000 2.505 197 L HA 0.755 5.095 4.340 0.000 0.000 0.259 197 L C -0.992 176.007 176.870 0.216 0.000 0.952 197 L CA 0.267 55.233 54.840 0.210 0.000 0.840 197 L CB 2.436 44.531 42.059 0.060 0.000 1.358 197 L HN 0.646 nan 8.230 nan 0.000 0.409 198 T N 5.749 120.446 114.554 0.239 0.000 2.786 198 T HA 0.696 5.046 4.350 0.000 0.000 0.283 198 T C -0.456 174.281 174.700 0.062 0.000 0.992 198 T CA -0.110 62.046 62.100 0.093 0.000 0.954 198 T CB 0.743 69.603 68.868 -0.012 0.000 0.934 198 T HN 0.439 nan 8.240 nan 0.000 0.440 199 I N 2.355 122.938 120.570 0.022 0.000 2.474 199 I HA 0.591 4.761 4.170 0.000 0.000 0.294 199 I C -0.405 175.708 176.117 -0.006 0.000 1.005 199 I CA -0.713 60.584 61.300 -0.004 0.000 1.113 199 I CB 1.669 39.644 38.000 -0.041 0.000 1.289 199 I HN 0.560 nan 8.210 nan 0.000 0.436 200 C N 2.543 121.840 119.300 -0.005 0.000 2.898 200 C HA 0.708 5.168 4.460 0.000 0.000 0.304 200 C C 0.133 175.120 174.990 -0.005 0.000 1.237 200 C CA -0.541 58.480 59.018 0.003 0.000 1.529 200 C CB 2.224 29.971 27.740 0.011 0.000 2.021 200 C HN 0.822 nan 8.230 nan 0.000 0.474 201 T N -0.883 113.677 114.554 0.009 0.000 2.823 201 T HA 0.625 4.975 4.350 0.000 0.000 0.279 201 T C -0.640 174.063 174.700 0.005 0.000 0.998 201 T CA -0.511 61.594 62.100 0.008 0.000 0.994 201 T CB 1.036 69.923 68.868 0.031 0.000 0.960 201 T HN 0.446 nan 8.240 nan 0.000 0.448 202 V N 3.988 123.893 119.914 -0.015 0.000 2.421 202 V HA 0.218 4.338 4.120 0.000 0.000 0.271 202 V C 1.342 177.429 176.094 -0.012 0.000 1.031 202 V CA 0.191 62.469 62.300 -0.038 0.000 1.032 202 V CB 0.165 31.942 31.823 -0.077 0.000 1.009 202 V HN 1.156 nan 8.190 nan 0.000 0.477 203 S N 1.587 117.285 115.700 -0.004 0.000 2.554 203 S HA 0.277 4.747 4.470 0.000 0.000 0.226 203 S C 0.006 174.614 174.600 0.012 0.000 0.980 203 S CA -0.231 57.978 58.200 0.015 0.000 0.939 203 S CB 0.057 63.275 63.200 0.030 0.000 0.832 203 S HN 0.799 nan 8.310 nan 0.000 0.486 204 D N 0.033 120.427 120.400 -0.010 0.000 2.747 204 D HA 0.209 4.849 4.640 0.000 0.000 0.218 204 D C -2.038 174.240 176.300 -0.035 0.000 1.230 204 D CA -0.233 53.764 54.000 -0.004 0.000 0.774 204 D CB 0.923 41.718 40.800 -0.007 0.000 1.667 204 D HN 0.096 nan 8.370 nan 0.000 0.499 205 H N 4.040 123.065 119.070 -0.075 0.000 2.511 205 H HA 0.497 5.053 4.556 -0.000 0.000 0.328 205 H C 0.000 175.247 175.328 -0.136 0.000 1.044 205 H CA -0.280 55.706 56.048 -0.103 0.000 1.212 205 H CB 0.769 30.485 29.762 -0.075 0.000 1.428 205 H HN 0.421 nan 8.280 nan 0.000 0.483 213 T N -0.362 114.198 114.554 0.011 0.000 2.902 213 T HA 0.714 5.064 4.350 0.000 0.000 0.280 213 T C 1.820 176.522 174.700 0.004 0.000 0.992 213 T CA -0.261 61.843 62.100 0.007 0.000 1.015 213 T CB 1.075 69.948 68.868 0.008 0.000 1.044 213 T HN 1.330 nan 8.240 nan 0.000 0.520 214 A N 0.944 123.762 122.820 -0.004 0.000 1.969 214 A HA 0.255 4.575 4.320 0.000 0.000 0.218 214 A C 2.575 180.156 177.584 -0.006 0.000 1.169 214 A CA 1.523 53.552 52.037 -0.014 0.000 0.635 214 A CB -1.444 17.543 19.000 -0.023 0.000 0.810 214 A HN 1.214 nan 8.150 nan 0.000 0.445 215 A N -0.214 122.609 122.820 0.005 0.000 1.930 215 A HA -0.133 4.187 4.320 0.000 0.000 0.217 215 A C 1.900 179.501 177.584 0.028 0.000 1.175 215 A CA 1.557 53.604 52.037 0.016 0.000 0.627 215 A CB -0.425 18.585 19.000 0.017 0.000 0.815 215 A HN 0.624 nan 8.150 nan 0.000 0.443 216 E N -0.675 119.540 120.200 0.025 0.000 2.106 216 E HA -0.151 4.199 4.350 0.000 0.000 0.192 216 E C 2.281 178.907 176.600 0.043 0.000 0.984 216 E CA 0.688 57.108 56.400 0.033 0.000 0.806 216 E CB -0.074 29.642 29.700 0.026 0.000 0.750 216 E HN 0.305 nan 8.360 nan 0.000 0.458 217 R N 0.675 121.194 120.500 0.032 0.000 2.081 217 R HA -0.156 4.184 4.340 0.000 0.000 0.235 217 R C 2.232 178.575 176.300 0.071 0.000 1.131 217 R CA 1.297 57.420 56.100 0.039 0.000 0.960 217 R CB -0.739 29.561 30.300 0.001 0.000 0.856 217 R HN 0.339 nan 8.270 nan 0.000 0.436 218 Q N 0.142 119.971 119.800 0.048 0.000 2.119 218 Q HA -0.099 4.241 4.340 0.000 0.000 0.201 218 Q C 1.417 177.524 176.000 0.177 0.000 0.972 218 Q CA 1.794 57.647 55.803 0.085 0.000 0.847 218 Q CB 0.042 28.802 28.738 0.036 0.000 0.903 218 Q HN 0.215 nan 8.270 nan 0.000 0.433 219 T N 0.163 114.792 114.554 0.125 0.000 2.674 219 T HA -0.132 4.218 4.350 0.000 0.000 0.265 219 T C 1.787 176.564 174.700 0.130 0.000 1.039 219 T CA 1.838 64.012 62.100 0.124 0.000 1.150 219 T CB -0.547 68.370 68.868 0.081 0.000 0.864 219 T HN 0.393 nan 8.240 nan 0.000 0.427 220 T N 1.596 116.216 114.554 0.110 0.000 2.788 220 T HA -0.045 4.305 4.350 0.000 0.000 0.268 220 T C 1.543 176.302 174.700 0.098 0.000 1.044 220 T CA 0.959 63.111 62.100 0.086 0.000 1.139 220 T CB -0.475 68.436 68.868 0.071 0.000 0.867 220 T HN 0.380 nan 8.240 nan 0.000 0.454 221 F N 2.645 122.614 119.950 0.030 0.000 2.146 221 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 221 F C 2.113 177.963 175.800 0.084 0.000 1.096 221 F CA 1.056 59.074 58.000 0.030 0.000 1.275 221 F CB -0.252 38.746 39.000 -0.004 0.000 1.008 221 F HN 0.049 nan 8.300 nan 0.000 0.480 222 N N 0.677 119.522 118.700 0.242 0.000 2.223 222 N HA -0.170 4.570 4.740 0.000 0.000 0.185 222 N C 1.342 176.890 175.510 0.064 0.000 1.016 222 N CA 1.463 54.694 53.050 0.303 0.000 0.863 222 N CB -0.583 38.195 38.487 0.485 0.000 0.983 222 N HN 0.368 nan 8.380 nan 0.000 0.429 223 D N 0.901 121.315 120.400 0.024 0.000 2.117 223 D HA -0.127 4.513 4.640 0.000 0.000 0.197 223 D C 1.937 178.159 176.300 -0.131 0.000 0.987 223 D CA 0.571 54.558 54.000 -0.022 0.000 0.829 223 D CB -0.214 40.587 40.800 0.002 0.000 0.961 223 D HN 0.269 nan 8.370 nan 0.000 0.460 224 M N 0.139 119.615 119.600 -0.206 0.000 2.159 224 M HA -0.158 4.322 4.480 0.000 0.000 0.263 224 M C 1.492 177.565 176.300 -0.378 0.000 1.063 224 M CA 1.267 56.407 55.300 -0.267 0.000 1.110 224 M CB 0.148 32.570 32.600 -0.296 0.000 1.374 224 M HN -0.101 nan 8.290 nan 0.000 0.411 225 I N 0.793 121.025 120.570 -0.564 0.000 2.202 225 I HA -0.238 3.932 4.170 0.000 0.000 0.242 225 I C 2.131 177.838 176.117 -0.683 0.000 1.091 225 I CA 1.546 62.407 61.300 -0.732 0.000 1.368 225 I CB -1.526 35.795 38.000 -1.133 0.000 1.058 225 I HN 0.358 nan 8.210 nan 0.000 0.410 226 K N 0.862 120.940 120.400 -0.538 0.000 2.032 226 K HA -0.149 4.171 4.320 0.000 0.000 0.209 226 K C 2.174 178.637 176.600 -0.229 0.000 1.048 226 K CA 1.372 57.484 56.287 -0.291 0.000 0.927 226 K CB -0.253 32.235 32.500 -0.019 0.000 0.712 226 K HN 0.240 nan 8.250 nan 0.000 0.441 227 I N 1.138 121.594 120.570 -0.190 0.000 2.127 227 I HA -0.337 3.833 4.170 0.000 0.000 0.241 227 I C 2.582 178.600 176.117 -0.165 0.000 1.075 227 I CA 1.362 62.578 61.300 -0.140 0.000 1.334 227 I CB -0.450 37.478 38.000 -0.119 0.000 1.040 227 I HN 0.206 nan 8.210 nan 0.000 0.405 228 A N 0.786 123.473 122.820 -0.220 0.000 1.877 228 A HA -0.177 4.143 4.320 0.000 0.000 0.216 228 A C 2.296 179.745 177.584 -0.225 0.000 1.186 228 A CA 1.498 53.413 52.037 -0.203 0.000 0.620 228 A CB -0.906 17.959 19.000 -0.225 0.000 0.822 228 A HN 0.391 nan 8.150 nan 0.000 0.443 229 L N -0.700 120.308 121.223 -0.357 0.000 2.046 229 L HA -0.155 4.185 4.340 0.000 0.000 0.208 229 L C 2.572 179.295 176.870 -0.245 0.000 1.077 229 L CA 1.224 55.781 54.840 -0.471 0.000 0.747 229 L CB -0.490 40.933 42.059 -1.060 0.000 0.896 229 L HN 0.356 nan 8.230 nan 0.000 0.432 230 E N -0.200 119.915 120.200 -0.142 0.000 2.208 230 E HA -0.135 4.215 4.350 0.000 0.000 0.193 230 E C 2.370 178.966 176.600 -0.008 0.000 0.988 230 E CA 1.349 57.759 56.400 0.016 0.000 0.828 230 E CB -0.067 29.652 29.700 0.032 0.000 0.763 230 E HN 0.519 nan 8.360 nan 0.000 0.478 231 S N 0.330 115.997 115.700 -0.055 0.000 2.402 231 S HA -0.084 4.386 4.470 0.000 0.000 0.229 231 S C 2.228 176.808 174.600 -0.034 0.000 1.021 231 S CA 0.962 59.133 58.200 -0.050 0.000 0.974 231 S CB -0.463 62.694 63.200 -0.071 0.000 0.800 231 S HN 0.034 nan 8.310 nan 0.000 0.484 232 V N 1.624 121.518 119.914 -0.034 0.000 2.343 232 V HA -0.101 4.019 4.120 0.000 0.000 0.247 232 V C 2.563 178.670 176.094 0.022 0.000 1.051 232 V CA 1.497 63.792 62.300 -0.008 0.000 1.036 232 V CB -0.863 30.954 31.823 -0.010 0.000 0.654 232 V HN 0.370 nan 8.190 nan 0.000 0.451 233 L N -0.728 120.524 121.223 0.047 0.000 2.083 233 L HA -0.119 4.221 4.340 0.000 0.000 0.209 233 L C 2.219 179.109 176.870 0.034 0.000 1.083 233 L CA 1.714 56.591 54.840 0.062 0.000 0.752 233 L CB -0.895 41.224 42.059 0.101 0.000 0.899 233 L HN 0.242 nan 8.230 nan 0.000 0.433 234 L N -1.299 119.935 121.223 0.019 0.000 2.141 234 L HA -0.117 4.223 4.340 0.000 0.000 0.209 234 L C 2.411 179.280 176.870 -0.001 0.000 1.094 234 L CA 1.196 56.039 54.840 0.005 0.000 0.763 234 L CB -1.110 40.943 42.059 -0.011 0.000 0.908 234 L HN 0.407 nan 8.230 nan 0.000 0.437 235 G N -0.708 108.090 108.800 -0.004 0.000 2.443 235 G HA2 -0.207 3.753 3.960 0.000 0.000 0.219 235 G HA3 -0.207 3.753 3.960 0.000 0.000 0.219 235 G C 1.065 175.971 174.900 0.010 0.000 1.131 235 G CA 0.438 45.535 45.100 -0.004 0.000 0.775 235 G HN 0.286 nan 8.290 nan 0.000 0.547 236 D N 0.598 121.009 120.400 0.018 0.000 2.317 236 D HA 0.178 4.818 4.640 0.000 0.000 0.211 236 D C 1.836 178.148 176.300 0.020 0.000 0.966 236 D CA 1.019 55.033 54.000 0.023 0.000 0.876 236 D CB 0.129 40.947 40.800 0.031 0.000 0.927 236 D HN 0.484 nan 8.370 nan 0.000 0.519 237 K N 0.000 120.410 120.400 0.017 0.000 2.780 237 K HA 0.000 4.320 4.320 0.000 0.000 0.191 237 K CA 0.000 56.296 56.287 0.016 0.000 0.838 237 K CB 0.000 32.508 32.500 0.014 0.000 1.064 237 K HN 0.000 nan 8.250 nan 0.000 0.543