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 2wvm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLEIPNHTE RFGVVRLHEV QRILELDSGR VRDESPAVGL RRLDDADLRD DATA SEQUENCE VLEQTAIVVP TRNERLKLLE GVLSGIPHEA LILVASNSSP DRFQMERDLL DATA SEQUENCE EEFAHLTERP ALIFHQKDPA LAEALRAGGY PHPIGEDGLV RSGKAEGMIL DATA SEQUENCE ALVFAALSGR RYVGFIDADN YFPGAVWEYV RAYAAGFLMA KTPFAMVRIL DATA SEQUENCE WRXXXXXXXX XXVVFRRYGR VSERNNRALN QLIGGVSGFE TDVVKTANAG DATA SEQUENCE EHAMSLGLAL RLPLASGYAV EPQELVSLLE LYGGVFPLED EEVLQHGVEI DATA SEQUENCE FQIETRNPAL HENKGDEHIR DMLLACLATV YHSKLATEEV RQSVLEELQA DATA SEQUENCE AXXXXXXEEP PPPVLYPPLS SLDLQAVRKA LRGHFSRFRV P 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 R N 3.319 123.833 120.500 0.023 0.000 2.346 2 R HA 0.846 5.188 4.340 0.003 0.000 0.311 2 R C -1.753 174.559 176.300 0.020 0.000 0.983 2 R CA -0.373 55.739 56.100 0.019 0.000 0.880 2 R CB 1.175 31.489 30.300 0.024 0.000 1.100 2 R HN 0.643 nan 8.270 nan 0.000 0.453 3 L N 2.000 123.233 121.223 0.016 0.000 2.370 3 L HA 0.371 4.713 4.340 0.003 0.000 0.266 3 L C -0.125 176.762 176.870 0.028 0.000 1.002 3 L CA -0.742 54.113 54.840 0.025 0.000 0.818 3 L CB 1.938 44.011 42.059 0.024 0.000 1.325 3 L HN 0.567 nan 8.230 nan 0.000 0.418 4 E N 1.237 121.458 120.200 0.035 0.000 2.508 4 E HA 0.031 4.383 4.350 0.003 0.000 0.266 4 E C -0.600 176.021 176.600 0.034 0.000 1.010 4 E CA 0.466 56.886 56.400 0.034 0.000 0.955 4 E CB 0.707 30.431 29.700 0.040 0.000 0.946 4 E HN 0.316 nan 8.360 nan 0.000 0.454 5 I N 4.070 124.655 120.570 0.024 0.000 2.499 5 I HA 0.183 4.355 4.170 0.003 0.000 0.296 5 I C -1.996 174.132 176.117 0.019 0.000 0.992 5 I CA -2.299 59.013 61.300 0.019 0.000 1.297 5 I CB 1.198 39.204 38.000 0.010 0.000 1.410 5 I HN 0.355 nan 8.210 nan 0.000 0.507 6 P HA 0.132 nan 4.420 nan 0.000 0.281 6 P C -0.436 176.877 177.300 0.022 0.000 1.252 6 P CA -0.179 62.946 63.100 0.042 0.000 0.778 6 P CB 0.932 32.671 31.700 0.065 0.000 0.895 7 N N 2.544 121.256 118.700 0.019 0.000 2.058 7 N HA -0.145 4.597 4.740 0.003 0.000 0.191 7 N C 0.010 175.362 175.510 -0.263 0.000 1.037 7 N CA 1.651 54.638 53.050 -0.105 0.000 0.848 7 N CB -0.389 38.070 38.487 -0.046 0.000 1.021 7 N HN 0.554 nan 8.380 nan 0.000 0.422 8 H N -2.277 116.810 119.070 0.028 0.000 2.731 8 H HA 0.574 5.131 4.556 0.001 0.000 0.368 8 H C -0.743 174.603 175.328 0.031 0.000 1.168 8 H CA -0.634 55.426 56.048 0.020 0.000 1.181 8 H CB 2.018 31.782 29.762 0.003 0.000 1.743 8 H HN -0.162 nan 8.280 nan 0.000 0.547 9 T N 0.969 115.608 114.554 0.143 0.000 2.952 9 T HA 0.208 4.560 4.350 0.003 0.000 0.305 9 T C -0.815 173.887 174.700 0.004 0.000 1.064 9 T CA -0.856 61.265 62.100 0.036 0.000 1.008 9 T CB 1.988 70.856 68.868 -0.001 0.000 1.078 9 T HN 0.535 nan 8.240 nan 0.000 0.459 10 E N 2.165 122.340 120.200 -0.042 0.000 2.089 10 E HA 0.379 4.731 4.350 0.003 0.000 0.284 10 E C -0.506 176.104 176.600 0.017 0.000 1.023 10 E CA -0.474 55.921 56.400 -0.007 0.000 0.819 10 E CB 0.399 30.079 29.700 -0.033 0.000 1.076 10 E HN 0.263 nan 8.360 nan 0.000 0.396 11 R N 3.324 123.861 120.500 0.061 0.000 2.357 11 R HA 0.471 4.813 4.340 0.003 0.000 0.296 11 R C -1.055 175.371 176.300 0.210 0.000 1.052 11 R CA -0.199 55.954 56.100 0.088 0.000 0.988 11 R CB 0.616 30.946 30.300 0.050 0.000 1.025 11 R HN 0.508 nan 8.270 nan 0.000 0.469 12 F N 2.826 122.771 119.950 -0.009 0.000 3.287 12 F HA 0.359 4.889 4.527 0.004 0.000 0.379 12 F C 0.536 176.340 175.800 0.007 0.000 1.268 12 F CA 0.404 58.402 58.000 -0.003 0.000 1.220 12 F CB 0.752 39.746 39.000 -0.010 0.000 1.687 12 F HN 0.732 nan 8.300 nan 0.000 0.648 13 G N 2.934 111.595 108.800 -0.231 0.000 2.611 13 G HA2 -0.317 3.646 3.960 0.003 0.000 0.301 13 G HA3 -0.317 3.646 3.960 0.003 0.000 0.301 13 G C 0.677 175.572 174.900 -0.009 0.000 1.233 13 G CA 0.688 45.708 45.100 -0.133 0.000 0.993 13 G HN 1.610 nan 8.290 nan 0.000 0.553 14 V N -1.100 118.834 119.914 0.034 0.000 3.633 14 V HA 0.551 4.673 4.120 0.003 0.000 0.283 14 V C 1.065 177.206 176.094 0.079 0.000 1.305 14 V CA 0.630 62.957 62.300 0.045 0.000 1.153 14 V CB -0.095 31.741 31.823 0.022 0.000 0.950 14 V HN 0.919 nan 8.190 nan 0.000 0.432 15 V N 1.965 121.957 119.914 0.130 0.000 2.498 15 V HA 0.430 4.552 4.120 0.003 0.000 0.279 15 V C 0.437 176.578 176.094 0.078 0.000 1.048 15 V CA -0.362 62.026 62.300 0.146 0.000 0.967 15 V CB 0.928 32.892 31.823 0.234 0.000 0.988 15 V HN 0.529 nan 8.190 nan 0.000 0.473 16 R N 4.387 124.880 120.500 -0.012 0.000 2.320 16 R HA 0.448 4.790 4.340 0.003 0.000 0.319 16 R C -1.304 174.790 176.300 -0.343 0.000 0.969 16 R CA -0.842 55.156 56.100 -0.170 0.000 0.857 16 R CB 1.470 31.638 30.300 -0.219 0.000 1.160 16 R HN 0.401 nan 8.270 nan 0.000 0.491 17 L N 5.047 126.103 121.223 -0.278 0.000 2.264 17 L HA 0.307 4.649 4.340 0.003 0.000 0.287 17 L C -0.533 176.160 176.870 -0.296 0.000 1.039 17 L CA -0.825 53.864 54.840 -0.251 0.000 0.829 17 L CB 0.133 42.116 42.059 -0.125 0.000 1.211 17 L HN 0.614 nan 8.230 nan 0.000 0.427 18 H N 2.515 121.494 119.070 -0.151 0.000 2.582 18 H HA 0.258 4.816 4.556 0.003 0.000 0.345 18 H C 0.195 175.493 175.328 -0.050 0.000 1.104 18 H CA -0.327 55.641 56.048 -0.132 0.000 1.390 18 H CB 0.874 30.474 29.762 -0.271 0.000 1.461 18 H HN 0.592 nan 8.280 nan 0.000 0.551 19 E N 1.455 121.728 120.200 0.121 0.000 2.416 19 E HA 0.144 4.496 4.350 0.003 0.000 0.254 19 E C -0.459 176.201 176.600 0.101 0.000 1.241 19 E CA -0.727 55.727 56.400 0.091 0.000 0.969 19 E CB 0.570 30.323 29.700 0.089 0.000 0.999 19 E HN 0.179 nan 8.360 nan 0.000 0.481 20 V N 1.452 121.414 119.914 0.080 0.000 2.599 20 V HA -0.057 4.065 4.120 0.003 0.000 0.300 20 V C 0.132 176.279 176.094 0.089 0.000 1.034 20 V CA 0.498 62.849 62.300 0.085 0.000 1.115 20 V CB 0.369 32.229 31.823 0.062 0.000 0.934 20 V HN 0.567 nan 8.190 nan 0.000 0.485 21 Q N 4.668 124.531 119.800 0.104 0.000 2.322 21 Q HA 0.487 4.829 4.340 0.003 0.000 0.265 21 Q C -0.505 175.545 176.000 0.083 0.000 0.985 21 Q CA -0.657 55.200 55.803 0.091 0.000 0.849 21 Q CB 2.235 31.039 28.738 0.109 0.000 1.274 21 Q HN 0.618 nan 8.270 nan 0.000 0.449 22 R N 1.789 122.330 120.500 0.067 0.000 2.441 22 R HA 0.326 4.668 4.340 0.003 0.000 0.284 22 R C -0.177 176.162 176.300 0.064 0.000 1.070 22 R CA -0.352 55.789 56.100 0.068 0.000 1.047 22 R CB 0.706 31.040 30.300 0.055 0.000 1.016 22 R HN 0.510 nan 8.270 nan 0.000 0.477 23 I N 4.016 124.628 120.570 0.071 0.000 2.471 23 I HA -0.086 4.086 4.170 0.003 0.000 0.286 23 I C 1.234 177.385 176.117 0.057 0.000 1.079 23 I CA 0.253 61.588 61.300 0.059 0.000 1.398 23 I CB 0.702 38.739 38.000 0.063 0.000 1.403 23 I HN 0.545 nan 8.210 nan 0.000 0.530 24 L N 4.945 126.196 121.223 0.046 0.000 2.354 24 L HA 0.269 4.611 4.340 0.003 0.000 0.212 24 L C 0.757 177.653 176.870 0.044 0.000 1.091 24 L CA 0.520 55.386 54.840 0.043 0.000 0.828 24 L CB -0.009 42.071 42.059 0.034 0.000 0.973 24 L HN 0.602 nan 8.230 nan 0.000 0.461 25 E N -0.159 120.069 120.200 0.046 0.000 2.291 25 E HA 0.201 4.553 4.350 0.003 0.000 0.276 25 E C 0.108 176.747 176.600 0.066 0.000 0.896 25 E CA -0.267 56.162 56.400 0.049 0.000 0.774 25 E CB 2.249 31.973 29.700 0.040 0.000 1.227 25 E HN 0.009 nan 8.360 nan 0.000 0.413 26 L N 2.402 123.676 121.223 0.085 0.000 2.056 26 L HA 0.013 4.355 4.340 0.003 0.000 0.207 26 L C 0.522 177.501 176.870 0.180 0.000 1.078 26 L CA 1.181 56.104 54.840 0.139 0.000 0.749 26 L CB 0.293 42.448 42.059 0.159 0.000 0.901 26 L HN 0.497 nan 8.230 nan 0.000 0.433 27 D N -1.469 119.014 120.400 0.139 0.000 2.389 27 D HA 0.111 4.753 4.640 0.003 0.000 0.256 27 D C 0.258 176.608 176.300 0.082 0.000 1.239 27 D CA -0.179 53.909 54.000 0.146 0.000 0.925 27 D CB 1.117 41.999 40.800 0.137 0.000 1.145 27 D HN -0.030 nan 8.370 nan 0.000 0.542 28 S N 1.510 117.251 115.700 0.069 0.000 2.614 28 S HA 0.534 5.006 4.470 0.003 0.000 0.230 28 S C 1.248 175.871 174.600 0.039 0.000 0.952 28 S CA 0.013 58.240 58.200 0.045 0.000 0.949 28 S CB -0.085 63.136 63.200 0.035 0.000 0.786 28 S HN 0.809 nan 8.310 nan 0.000 0.478 29 G N 1.896 110.724 108.800 0.047 0.000 2.553 29 G HA2 -0.230 3.732 3.960 0.003 0.000 0.242 29 G HA3 -0.230 3.732 3.960 0.003 0.000 0.242 29 G C -0.754 174.167 174.900 0.034 0.000 1.277 29 G CA -0.791 44.331 45.100 0.038 0.000 0.910 29 G HN 0.591 nan 8.290 nan 0.000 0.576 30 R N 0.330 120.846 120.500 0.026 0.000 2.343 30 R HA 0.502 4.844 4.340 0.003 0.000 0.320 30 R C 1.758 178.069 176.300 0.018 0.000 0.956 30 R CA -0.221 55.893 56.100 0.023 0.000 0.836 30 R CB 1.761 32.073 30.300 0.020 0.000 1.151 30 R HN 1.060 nan 8.270 nan 0.000 0.450 31 V N 1.707 121.631 119.914 0.017 0.000 2.215 31 V HA -0.348 3.774 4.120 0.003 0.000 0.249 31 V C 1.118 177.219 176.094 0.012 0.000 1.054 31 V CA 1.542 63.851 62.300 0.014 0.000 1.012 31 V CB -0.538 31.294 31.823 0.013 0.000 0.639 31 V HN 0.968 nan 8.190 nan 0.000 0.448 32 R N 1.297 121.804 120.500 0.012 0.000 3.992 32 R HA -0.243 4.099 4.340 0.003 0.000 0.330 32 R C 0.250 176.555 176.300 0.009 0.000 0.242 32 R CA 2.151 58.257 56.100 0.010 0.000 1.095 32 R CB -2.364 27.942 30.300 0.009 0.000 1.002 32 R HN 1.006 nan 8.270 nan 0.000 0.559 33 D N 2.094 122.499 120.400 0.009 0.000 2.344 33 D HA 0.112 4.754 4.640 0.003 0.000 0.253 33 D C 0.850 177.155 176.300 0.009 0.000 1.255 33 D CA -0.188 53.817 54.000 0.008 0.000 0.894 33 D CB 1.014 41.819 40.800 0.007 0.000 1.067 33 D HN 0.420 nan 8.370 nan 0.000 0.492 34 E N 2.925 123.130 120.200 0.009 0.000 2.049 34 E HA -0.272 4.080 4.350 0.003 0.000 0.198 34 E C 0.067 176.673 176.600 0.010 0.000 1.007 34 E CA 1.220 57.627 56.400 0.010 0.000 0.809 34 E CB -0.213 29.493 29.700 0.011 0.000 0.749 34 E HN 0.544 nan 8.360 nan 0.000 0.450 35 S N 1.113 116.818 115.700 0.009 0.000 3.314 35 S HA -0.124 4.348 4.470 0.003 0.000 0.833 35 S C -2.662 171.944 174.600 0.009 0.000 1.013 35 S CA 0.268 58.474 58.200 0.009 0.000 1.246 35 S CB -0.115 63.090 63.200 0.008 0.000 1.104 35 S HN 0.184 nan 8.310 nan 0.000 0.378 36 P HA 0.614 nan 4.420 nan 0.000 0.297 36 P C -1.090 176.215 177.300 0.009 0.000 1.342 36 P CA -0.436 62.670 63.100 0.009 0.000 0.801 36 P CB 1.280 32.985 31.700 0.009 0.000 0.920 37 A N 3.030 125.856 122.820 0.009 0.000 2.318 37 A HA 0.449 4.771 4.320 0.003 0.000 0.324 37 A C 1.091 178.680 177.584 0.008 0.000 1.170 37 A CA -0.582 51.460 52.037 0.008 0.000 0.810 37 A CB 1.039 20.044 19.000 0.009 0.000 1.198 37 A HN 0.422 nan 8.150 nan 0.000 0.484 38 V N 1.721 121.639 119.914 0.006 0.000 2.719 38 V HA 0.082 4.204 4.120 0.003 0.000 0.252 38 V C 1.615 177.711 176.094 0.004 0.000 1.065 38 V CA 2.333 64.636 62.300 0.005 0.000 1.086 38 V CB -0.762 31.062 31.823 0.002 0.000 0.700 38 V HN 0.887 nan 8.190 nan 0.000 0.467 39 G N 1.003 109.806 108.800 0.005 0.000 2.464 39 G HA2 0.277 4.239 3.960 0.003 0.000 0.217 39 G HA3 0.277 4.239 3.960 0.003 0.000 0.217 39 G C 0.416 175.321 174.900 0.010 0.000 1.138 39 G CA 1.047 46.150 45.100 0.005 0.000 0.793 39 G HN 0.747 nan 8.290 nan 0.000 0.539 40 L N -4.179 117.051 121.223 0.012 0.000 2.491 40 L HA 0.760 5.102 4.340 0.003 0.000 0.254 40 L C -0.772 176.106 176.870 0.014 0.000 1.048 40 L CA -1.510 53.339 54.840 0.015 0.000 0.855 40 L CB 1.773 43.842 42.059 0.017 0.000 1.466 40 L HN -0.290 nan 8.230 nan 0.000 0.409 41 R N 0.590 121.099 120.500 0.014 0.000 2.480 41 R HA 0.523 4.865 4.340 0.003 0.000 0.306 41 R C -1.038 175.266 176.300 0.007 0.000 0.958 41 R CA -0.792 55.314 56.100 0.010 0.000 0.861 41 R CB 2.081 32.387 30.300 0.010 0.000 1.171 41 R HN 0.695 nan 8.270 nan 0.000 0.445 42 R N 4.964 125.468 120.500 0.008 0.000 2.229 42 R HA 0.284 4.626 4.340 0.003 0.000 0.328 42 R C -1.032 175.270 176.300 0.003 0.000 1.009 42 R CA -0.438 55.667 56.100 0.008 0.000 0.864 42 R CB 0.508 30.815 30.300 0.012 0.000 1.085 42 R HN 0.453 nan 8.270 nan 0.000 0.453 43 L N 3.819 125.040 121.223 -0.002 0.000 2.275 43 L HA 0.274 4.616 4.340 0.003 0.000 0.288 43 L C 0.048 176.919 176.870 0.001 0.000 1.046 43 L CA -0.684 54.150 54.840 -0.010 0.000 0.805 43 L CB 1.480 43.519 42.059 -0.033 0.000 1.193 43 L HN 0.605 nan 8.230 nan 0.000 0.426 44 D N 1.119 121.521 120.400 0.004 0.000 2.414 44 D HA -0.057 4.585 4.640 0.003 0.000 0.242 44 D C 0.822 177.132 176.300 0.017 0.000 1.129 44 D CA 0.143 54.151 54.000 0.013 0.000 0.885 44 D CB 1.145 41.953 40.800 0.014 0.000 1.198 44 D HN 0.649 nan 8.370 nan 0.000 0.437 45 D N 2.835 123.253 120.400 0.030 0.000 2.087 45 D HA -0.215 4.427 4.640 0.003 0.000 0.192 45 D C 1.826 178.147 176.300 0.036 0.000 0.993 45 D CA 2.060 56.086 54.000 0.043 0.000 0.828 45 D CB -0.084 40.752 40.800 0.060 0.000 0.968 45 D HN 0.428 nan 8.370 nan 0.000 0.448 46 A N 0.557 123.396 122.820 0.032 0.000 1.884 46 A HA -0.283 4.039 4.320 0.003 0.000 0.219 46 A C 2.025 179.624 177.584 0.024 0.000 1.197 46 A CA 2.368 54.423 52.037 0.030 0.000 0.637 46 A CB -1.049 17.966 19.000 0.025 0.000 0.827 46 A HN 0.338 nan 8.150 nan 0.000 0.450 47 D N -0.148 120.262 120.400 0.017 0.000 2.116 47 D HA -0.160 4.482 4.640 0.003 0.000 0.193 47 D C 1.938 178.240 176.300 0.003 0.000 0.998 47 D CA 1.441 55.448 54.000 0.011 0.000 0.836 47 D CB -0.426 40.377 40.800 0.005 0.000 0.951 47 D HN 0.492 nan 8.370 nan 0.000 0.449 48 L N 0.519 121.738 121.223 -0.006 0.000 2.017 48 L HA -0.140 4.202 4.340 0.003 0.000 0.208 48 L C 2.656 179.521 176.870 -0.009 0.000 1.073 48 L CA 1.199 56.023 54.840 -0.028 0.000 0.745 48 L CB -0.289 41.740 42.059 -0.051 0.000 0.894 48 L HN -0.045 nan 8.230 nan 0.000 0.432 49 R N 0.112 120.622 120.500 0.017 0.000 2.094 49 R HA -0.199 4.143 4.340 0.003 0.000 0.239 49 R C 1.903 178.227 176.300 0.041 0.000 1.137 49 R CA 1.821 57.944 56.100 0.039 0.000 0.943 49 R CB -0.894 29.442 30.300 0.059 0.000 0.850 49 R HN 0.372 nan 8.270 nan 0.000 0.433 50 D N 0.461 120.884 120.400 0.037 0.000 2.190 50 D HA -0.123 4.519 4.640 0.003 0.000 0.200 50 D C 1.989 178.320 176.300 0.052 0.000 0.992 50 D CA 1.006 55.032 54.000 0.043 0.000 0.854 50 D CB -0.209 40.613 40.800 0.037 0.000 0.936 50 D HN 0.065 nan 8.370 nan 0.000 0.462 51 V N 0.804 120.740 119.914 0.036 0.000 2.379 51 V HA -0.168 3.954 4.120 0.003 0.000 0.245 51 V C 2.543 178.673 176.094 0.060 0.000 1.044 51 V CA 0.997 63.317 62.300 0.034 0.000 1.036 51 V CB -0.342 31.448 31.823 -0.055 0.000 0.664 51 V HN 0.201 nan 8.190 nan 0.000 0.453 52 L N -0.436 120.811 121.223 0.040 0.000 2.275 52 L HA -0.121 4.221 4.340 0.003 0.000 0.215 52 L C 2.370 179.281 176.870 0.068 0.000 1.119 52 L CA 1.169 56.042 54.840 0.054 0.000 0.790 52 L CB -0.548 41.528 42.059 0.029 0.000 0.919 52 L HN 0.383 nan 8.230 nan 0.000 0.443 53 E N 0.037 120.276 120.200 0.065 0.000 2.338 53 E HA -0.201 4.151 4.350 0.003 0.000 0.197 53 E C 1.377 178.013 176.600 0.060 0.000 1.007 53 E CA 0.696 57.130 56.400 0.057 0.000 0.849 53 E CB 0.133 29.866 29.700 0.054 0.000 0.774 53 E HN 0.559 nan 8.360 nan 0.000 0.506 54 Q N -0.358 119.498 119.800 0.093 0.000 2.198 54 Q HA 0.115 4.457 4.340 0.003 0.000 0.209 54 Q C -0.557 175.531 176.000 0.146 0.000 0.848 54 Q CA 0.059 55.921 55.803 0.098 0.000 0.974 54 Q CB 1.433 30.244 28.738 0.122 0.000 1.115 54 Q HN -0.059 nan 8.270 nan 0.000 0.494 55 T N 0.768 115.406 114.554 0.140 0.000 2.823 55 T HA 0.617 4.969 4.350 0.003 0.000 0.279 55 T C -0.561 174.183 174.700 0.074 0.000 0.998 55 T CA -0.550 61.637 62.100 0.145 0.000 0.994 55 T CB 1.564 70.527 68.868 0.158 0.000 0.960 55 T HN 0.163 nan 8.240 nan 0.000 0.448 56 A N 3.586 126.430 122.820 0.040 0.000 2.301 56 A HA 0.735 5.057 4.320 0.003 0.000 0.312 56 A C -0.434 177.138 177.584 -0.020 0.000 1.182 56 A CA -0.636 51.406 52.037 0.008 0.000 0.826 56 A CB 0.283 19.275 19.000 -0.013 0.000 1.134 56 A HN 0.708 nan 8.150 nan 0.000 0.501 57 I N 3.338 123.904 120.570 -0.007 0.000 2.382 57 I HA 0.243 4.415 4.170 0.003 0.000 0.286 57 I C -0.400 175.686 176.117 -0.051 0.000 1.002 57 I CA -0.448 60.842 61.300 -0.017 0.000 1.135 57 I CB 1.364 39.403 38.000 0.065 0.000 1.288 57 I HN 0.286 nan 8.210 nan 0.000 0.448 58 V N 7.456 127.278 119.914 -0.154 0.000 2.406 58 V HA 0.264 4.386 4.120 0.003 0.000 0.272 58 V C 0.257 176.367 176.094 0.026 0.000 1.043 58 V CA -0.557 61.681 62.300 -0.103 0.000 0.915 58 V CB 1.738 33.406 31.823 -0.259 0.000 0.988 58 V HN 0.404 nan 8.190 nan 0.000 0.466 59 V N 8.580 128.505 119.914 0.019 0.000 2.277 59 V HA 0.312 4.435 4.120 0.003 0.000 0.269 59 V C -2.149 173.951 176.094 0.010 0.000 1.036 59 V CA -1.755 60.566 62.300 0.036 0.000 0.821 59 V CB 1.359 33.181 31.823 -0.001 0.000 1.052 59 V HN 0.727 nan 8.190 nan 0.000 0.462 60 P HA 0.286 nan 4.420 nan 0.000 0.276 60 P C -0.307 176.982 177.300 -0.018 0.000 1.230 60 P CA 0.135 63.244 63.100 0.015 0.000 0.776 60 P CB 1.291 33.030 31.700 0.065 0.000 0.888 61 T N 2.696 117.214 114.554 -0.061 0.000 2.952 61 T HA 0.471 4.823 4.350 0.003 0.000 0.305 61 T C -1.288 173.377 174.700 -0.059 0.000 1.064 61 T CA -0.772 61.299 62.100 -0.048 0.000 1.008 61 T CB 0.891 69.735 68.868 -0.039 0.000 1.078 61 T HN 0.423 nan 8.240 nan 0.000 0.459 62 R N 4.299 124.779 120.500 -0.035 0.000 2.539 62 R HA 0.277 4.619 4.340 0.003 0.000 0.295 62 R C -0.428 175.873 176.300 0.003 0.000 1.138 62 R CA -0.343 55.742 56.100 -0.025 0.000 0.936 62 R CB 0.214 30.492 30.300 -0.037 0.000 1.182 62 R HN 0.891 nan 8.270 nan 0.000 0.459 63 N N 1.801 120.516 118.700 0.024 0.000 2.716 63 N HA -0.207 4.535 4.740 0.003 0.000 0.250 63 N C -0.805 174.715 175.510 0.017 0.000 1.033 63 N CA 1.149 54.218 53.050 0.030 0.000 0.727 63 N CB -0.517 37.991 38.487 0.035 0.000 0.950 63 N HN 0.657 nan 8.380 nan 0.000 0.541 64 E N 0.631 120.834 120.200 0.005 0.000 2.343 64 E HA 0.284 4.636 4.350 0.003 0.000 0.269 64 E C 0.369 176.960 176.600 -0.014 0.000 1.047 64 E CA -0.444 55.950 56.400 -0.009 0.000 0.874 64 E CB 0.728 30.416 29.700 -0.020 0.000 1.033 64 E HN 0.128 nan 8.360 nan 0.000 0.409 65 R N 2.835 123.321 120.500 -0.023 0.000 2.623 65 R HA 0.045 4.387 4.340 0.003 0.000 0.271 65 R C 1.147 177.427 176.300 -0.033 0.000 1.043 65 R CA -0.047 56.040 56.100 -0.021 0.000 1.083 65 R CB 0.300 30.587 30.300 -0.021 0.000 0.974 65 R HN 0.553 nan 8.270 nan 0.000 0.436 66 L N 2.745 123.951 121.223 -0.027 0.000 2.093 66 L HA -0.205 4.137 4.340 0.003 0.000 0.208 66 L C 2.110 178.950 176.870 -0.049 0.000 1.085 66 L CA 1.620 56.437 54.840 -0.038 0.000 0.755 66 L CB -0.330 41.711 42.059 -0.030 0.000 0.904 66 L HN 0.598 nan 8.230 nan 0.000 0.435 67 K N 0.086 120.462 120.400 -0.039 0.000 2.044 67 K HA -0.202 4.120 4.320 0.003 0.000 0.210 67 K C 2.093 178.654 176.600 -0.065 0.000 1.049 67 K CA 1.409 57.669 56.287 -0.044 0.000 0.927 67 K CB -0.289 32.195 32.500 -0.027 0.000 0.713 67 K HN 0.214 nan 8.250 nan 0.000 0.443 68 L N 0.409 121.588 121.223 -0.073 0.000 1.994 68 L HA -0.206 4.136 4.340 0.003 0.000 0.208 68 L C 2.469 179.279 176.870 -0.100 0.000 1.071 68 L CA 0.857 55.637 54.840 -0.101 0.000 0.745 68 L CB -0.473 41.505 42.059 -0.135 0.000 0.892 68 L HN 0.231 nan 8.230 nan 0.000 0.431 69 L N 0.116 121.284 121.223 -0.092 0.000 2.042 69 L HA -0.247 4.095 4.340 0.003 0.000 0.210 69 L C 2.569 179.345 176.870 -0.157 0.000 1.076 69 L CA 1.858 56.636 54.840 -0.103 0.000 0.749 69 L CB -0.697 41.310 42.059 -0.087 0.000 0.893 69 L HN 0.265 nan 8.230 nan 0.000 0.432 70 E N -0.451 119.654 120.200 -0.159 0.000 2.110 70 E HA -0.177 4.175 4.350 0.003 0.000 0.193 70 E C 2.044 178.516 176.600 -0.213 0.000 0.988 70 E CA 1.116 57.380 56.400 -0.228 0.000 0.804 70 E CB -0.385 29.225 29.700 -0.149 0.000 0.745 70 E HN 0.634 nan 8.360 nan 0.000 0.458 71 G N 1.157 109.877 108.800 -0.134 0.000 2.491 71 G HA2 -0.271 3.692 3.960 0.003 0.000 0.218 71 G HA3 -0.271 3.692 3.960 0.003 0.000 0.218 71 G C 1.764 176.602 174.900 -0.103 0.000 1.180 71 G CA 1.238 46.276 45.100 -0.105 0.000 0.774 71 G HN 0.254 nan 8.290 nan 0.000 0.562 72 V N 0.893 120.744 119.914 -0.105 0.000 2.332 72 V HA -0.153 3.969 4.120 0.003 0.000 0.248 72 V C 2.951 178.988 176.094 -0.094 0.000 1.055 72 V CA 1.626 63.887 62.300 -0.066 0.000 1.038 72 V CB -0.403 31.395 31.823 -0.041 0.000 0.651 72 V HN 0.361 nan 8.190 nan 0.000 0.450 73 L N 0.658 121.732 121.223 -0.250 0.000 1.994 73 L HA -0.166 4.176 4.340 0.003 0.000 0.208 73 L C 2.742 179.486 176.870 -0.211 0.000 1.071 73 L CA 1.955 56.542 54.840 -0.422 0.000 0.745 73 L CB -0.878 40.500 42.059 -1.135 0.000 0.892 73 L HN 0.556 nan 8.230 nan 0.000 0.431 74 S N -0.070 115.519 115.700 -0.185 0.000 2.462 74 S HA -0.141 4.331 4.470 0.003 0.000 0.243 74 S C 1.857 176.559 174.600 0.169 0.000 1.003 74 S CA 1.137 59.442 58.200 0.176 0.000 0.970 74 S CB -0.744 62.529 63.200 0.121 0.000 0.762 74 S HN 0.477 nan 8.310 nan 0.000 0.510 75 G N 0.731 109.597 108.800 0.109 0.000 2.683 75 G HA2 0.292 4.254 3.960 0.003 0.000 0.213 75 G HA3 0.292 4.254 3.960 0.003 0.000 0.213 75 G C 0.504 175.551 174.900 0.246 0.000 1.142 75 G CA -0.314 44.883 45.100 0.163 0.000 0.793 75 G HN 0.575 nan 8.290 nan 0.000 0.534 76 I N 2.342 123.031 120.570 0.199 0.000 2.533 76 I HA 0.154 4.326 4.170 0.003 0.000 0.284 76 I C -2.004 174.256 176.117 0.238 0.000 1.109 76 I CA -1.812 59.597 61.300 0.182 0.000 1.412 76 I CB 1.076 39.161 38.000 0.141 0.000 1.396 76 I HN -0.097 nan 8.210 nan 0.000 0.543 77 P HA -0.078 nan 4.420 nan 0.000 0.264 77 P C 0.492 177.915 177.300 0.205 0.000 1.183 77 P CA 0.288 63.535 63.100 0.246 0.000 0.763 77 P CB 0.414 32.160 31.700 0.076 0.000 0.807 78 H N 2.864 122.021 119.070 0.144 0.000 2.362 78 H HA -0.248 4.309 4.556 0.003 0.000 0.294 78 H C 1.290 176.661 175.328 0.073 0.000 1.113 78 H CA 2.254 58.358 56.048 0.092 0.000 1.253 78 H CB 0.081 29.881 29.762 0.064 0.000 1.363 78 H HN 0.448 nan 8.280 nan 0.000 0.494 79 E N 0.266 120.535 120.200 0.116 0.000 2.267 79 E HA 0.001 4.353 4.350 0.003 0.000 0.197 79 E C 0.572 177.173 176.600 0.002 0.000 0.998 79 E CA 0.832 57.266 56.400 0.056 0.000 0.830 79 E CB -0.114 29.637 29.700 0.085 0.000 0.751 79 E HN 0.554 nan 8.360 nan 0.000 0.491 80 A N 0.465 123.290 122.820 0.009 0.000 2.316 80 A HA 0.411 4.733 4.320 0.003 0.000 0.284 80 A C -0.381 177.209 177.584 0.009 0.000 1.115 80 A CA -0.604 51.448 52.037 0.025 0.000 0.812 80 A CB 0.393 19.423 19.000 0.050 0.000 1.064 80 A HN 0.188 nan 8.150 nan 0.000 0.489 81 L N 2.484 123.722 121.223 0.024 0.000 2.319 81 L HA 0.467 4.809 4.340 0.003 0.000 0.280 81 L C -0.474 176.419 176.870 0.039 0.000 1.099 81 L CA 0.141 54.998 54.840 0.028 0.000 0.828 81 L CB 0.270 42.352 42.059 0.039 0.000 1.150 81 L HN 0.531 nan 8.230 nan 0.000 0.442 82 I N 6.450 127.050 120.570 0.051 0.000 2.325 82 I HA 0.249 4.421 4.170 0.003 0.000 0.291 82 I C -0.573 175.567 176.117 0.038 0.000 1.019 82 I CA -0.194 61.138 61.300 0.052 0.000 1.302 82 I CB 0.633 38.684 38.000 0.085 0.000 1.401 82 I HN 0.435 nan 8.210 nan 0.000 0.485 83 L N 7.123 128.358 121.223 0.020 0.000 2.287 83 L HA 0.513 4.855 4.340 0.003 0.000 0.287 83 L C -0.514 176.320 176.870 -0.060 0.000 1.022 83 L CA -0.929 53.919 54.840 0.012 0.000 0.814 83 L CB 1.402 43.516 42.059 0.091 0.000 1.217 83 L HN 0.235 nan 8.230 nan 0.000 0.420 84 V N 3.074 122.899 119.914 -0.149 0.000 2.334 84 V HA 0.383 4.505 4.120 0.003 0.000 0.267 84 V C 0.704 176.463 176.094 -0.559 0.000 1.040 84 V CA -0.346 61.819 62.300 -0.224 0.000 0.866 84 V CB 1.247 32.984 31.823 -0.143 0.000 1.019 84 V HN 0.864 nan 8.190 nan 0.000 0.468 85 A N 4.307 126.807 122.820 -0.534 0.000 2.316 85 A HA 0.629 4.951 4.320 0.003 0.000 0.311 85 A C 0.356 177.650 177.584 -0.484 0.000 1.339 85 A CA -0.053 51.480 52.037 -0.840 0.000 0.960 85 A CB 0.518 19.370 19.000 -0.247 0.000 1.152 85 A HN 0.727 nan 8.150 nan 0.000 0.547 86 S N 1.871 117.246 115.700 -0.542 0.000 2.549 86 S HA 0.497 4.969 4.470 0.003 0.000 0.297 86 S C 0.116 174.360 174.600 -0.594 0.000 1.115 86 S CA -0.672 57.329 58.200 -0.332 0.000 1.059 86 S CB 0.759 63.954 63.200 -0.009 0.000 1.046 86 S HN 0.774 nan 8.310 nan 0.000 0.506 87 N N 2.370 120.796 118.700 -0.457 0.000 2.547 87 N HA 0.182 4.924 4.740 0.003 0.000 0.285 87 N C -0.735 174.682 175.510 -0.155 0.000 1.600 87 N CA -0.212 52.510 53.050 -0.547 0.000 0.872 87 N CB 0.476 38.798 38.487 -0.275 0.000 1.412 87 N HN 0.508 nan 8.380 nan 0.000 0.489 88 S N 0.003 115.721 115.700 0.029 0.000 2.686 88 S HA 0.281 4.753 4.470 0.003 0.000 0.270 88 S C 0.541 175.293 174.600 0.254 0.000 1.194 88 S CA -0.688 57.607 58.200 0.157 0.000 0.990 88 S CB 1.309 64.611 63.200 0.170 0.000 1.029 88 S HN 0.395 nan 8.310 nan 0.000 0.560 89 S N 0.996 116.788 115.700 0.153 0.000 2.568 89 S HA 0.142 4.614 4.470 0.003 0.000 0.282 89 S C -2.082 172.593 174.600 0.126 0.000 1.338 89 S CA -0.805 57.462 58.200 0.112 0.000 1.045 89 S CB -0.049 63.195 63.200 0.074 0.000 0.873 89 S HN 0.365 nan 8.310 nan 0.000 0.516 90 P HA -0.128 nan 4.420 nan 0.000 0.215 90 P C 0.803 178.178 177.300 0.125 0.000 1.157 90 P CA 1.515 64.647 63.100 0.054 0.000 0.874 90 P CB -0.118 31.580 31.700 -0.004 0.000 0.790 91 D N -1.116 119.331 120.400 0.078 0.000 2.127 91 D HA -0.188 4.454 4.640 0.003 0.000 0.190 91 D C 2.168 178.513 176.300 0.074 0.000 1.000 91 D CA 1.198 55.235 54.000 0.061 0.000 0.839 91 D CB -0.465 40.360 40.800 0.042 0.000 0.955 91 D HN 0.017 nan 8.370 nan 0.000 0.446 92 R N -0.625 119.932 120.500 0.094 0.000 2.083 92 R HA -0.162 4.180 4.340 0.003 0.000 0.237 92 R C 2.355 178.728 176.300 0.122 0.000 1.137 92 R CA 0.969 57.124 56.100 0.091 0.000 0.951 92 R CB -0.711 29.648 30.300 0.098 0.000 0.851 92 R HN 0.283 nan 8.270 nan 0.000 0.434 93 F N 2.214 122.189 119.950 0.043 0.000 2.095 93 F HA -0.281 4.248 4.527 0.003 0.000 0.298 93 F C 2.591 178.409 175.800 0.030 0.000 1.104 93 F CA 2.052 60.091 58.000 0.065 0.000 1.232 93 F CB -0.527 38.554 39.000 0.135 0.000 0.987 93 F HN -0.044 nan 8.300 nan 0.000 0.475 94 Q N 0.429 120.153 119.800 -0.126 0.000 2.181 94 Q HA -0.211 4.131 4.340 0.003 0.000 0.205 94 Q C 2.105 177.978 176.000 -0.212 0.000 0.980 94 Q CA 2.187 57.847 55.803 -0.238 0.000 0.862 94 Q CB -0.441 28.262 28.738 -0.058 0.000 0.905 94 Q HN 0.590 nan 8.270 nan 0.000 0.429 95 M N -0.395 119.133 119.600 -0.121 0.000 2.159 95 M HA -0.173 4.309 4.480 0.003 0.000 0.263 95 M C 1.854 178.077 176.300 -0.129 0.000 1.063 95 M CA 1.832 57.076 55.300 -0.093 0.000 1.110 95 M CB -0.242 32.333 32.600 -0.042 0.000 1.374 95 M HN 0.272 nan 8.290 nan 0.000 0.411 96 E N -0.039 120.057 120.200 -0.172 0.000 2.051 96 E HA -0.162 4.190 4.350 0.003 0.000 0.192 96 E C 2.114 178.573 176.600 -0.234 0.000 0.991 96 E CA 0.933 57.229 56.400 -0.173 0.000 0.799 96 E CB -0.125 29.502 29.700 -0.121 0.000 0.748 96 E HN 0.452 nan 8.360 nan 0.000 0.449 97 R N 0.989 121.240 120.500 -0.415 0.000 2.094 97 R HA -0.177 4.165 4.340 0.003 0.000 0.239 97 R C 1.967 178.168 176.300 -0.166 0.000 1.137 97 R CA 1.686 57.588 56.100 -0.330 0.000 0.943 97 R CB -0.438 29.601 30.300 -0.435 0.000 0.850 97 R HN 0.182 nan 8.270 nan 0.000 0.433 98 D N 0.854 121.163 120.400 -0.152 0.000 2.133 98 D HA -0.182 4.461 4.640 0.003 0.000 0.195 98 D C 1.873 178.147 176.300 -0.042 0.000 0.997 98 D CA 0.927 54.877 54.000 -0.083 0.000 0.840 98 D CB -0.217 40.538 40.800 -0.075 0.000 0.947 98 D HN 0.151 nan 8.370 nan 0.000 0.452 99 L N -0.196 120.998 121.223 -0.050 0.000 2.044 99 L HA -0.105 4.237 4.340 0.003 0.000 0.205 99 L C 2.170 179.057 176.870 0.030 0.000 1.075 99 L CA 0.912 55.742 54.840 -0.016 0.000 0.747 99 L CB -0.140 41.890 42.059 -0.048 0.000 0.903 99 L HN 0.005 nan 8.230 nan 0.000 0.435 100 L N 0.183 121.408 121.223 0.004 0.000 2.056 100 L HA -0.224 4.118 4.340 0.003 0.000 0.207 100 L C 2.499 179.439 176.870 0.116 0.000 1.078 100 L CA 2.064 56.945 54.840 0.068 0.000 0.749 100 L CB -0.744 41.323 42.059 0.013 0.000 0.901 100 L HN 0.456 nan 8.230 nan 0.000 0.433 101 E N -0.497 119.732 120.200 0.049 0.000 2.070 101 E HA -0.342 4.010 4.350 0.003 0.000 0.197 101 E C 2.078 178.731 176.600 0.088 0.000 1.004 101 E CA 1.898 58.328 56.400 0.049 0.000 0.805 101 E CB -0.154 29.543 29.700 -0.005 0.000 0.744 101 E HN 0.715 nan 8.360 nan 0.000 0.451 102 E N -0.653 119.603 120.200 0.093 0.000 2.072 102 E HA -0.175 4.177 4.350 0.003 0.000 0.190 102 E C 1.962 178.675 176.600 0.189 0.000 0.982 102 E CA 0.902 57.377 56.400 0.124 0.000 0.803 102 E CB -0.320 29.436 29.700 0.092 0.000 0.755 102 E HN 0.321 nan 8.360 nan 0.000 0.453 103 F N 1.200 121.177 119.950 0.045 0.000 2.095 103 F HA -0.185 4.344 4.527 0.003 0.000 0.298 103 F C 1.992 177.826 175.800 0.057 0.000 1.104 103 F CA 1.882 59.908 58.000 0.042 0.000 1.232 103 F CB -0.484 38.529 39.000 0.022 0.000 0.987 103 F HN 0.102 nan 8.300 nan 0.000 0.475 104 A N -1.384 121.485 122.820 0.082 0.000 2.016 104 A HA -0.150 4.172 4.320 0.003 0.000 0.217 104 A C 1.958 179.536 177.584 -0.010 0.000 1.162 104 A CA 1.466 53.490 52.037 -0.022 0.000 0.662 104 A CB -1.193 17.865 19.000 0.097 0.000 0.812 104 A HN 0.665 nan 8.150 nan 0.000 0.450 105 H N 0.030 119.074 119.070 -0.043 0.000 2.299 105 H HA 0.039 4.597 4.556 0.003 0.000 0.302 105 H C 1.720 177.011 175.328 -0.063 0.000 1.078 105 H CA 1.924 57.951 56.048 -0.035 0.000 1.323 105 H CB -0.317 29.439 29.762 -0.012 0.000 1.381 105 H HN 0.304 nan 8.280 nan 0.000 0.498 106 L N -0.013 121.141 121.223 -0.115 0.000 2.083 106 L HA -0.122 4.220 4.340 0.003 0.000 0.209 106 L C 1.819 178.551 176.870 -0.229 0.000 1.083 106 L CA 1.859 56.583 54.840 -0.194 0.000 0.752 106 L CB -0.409 41.608 42.059 -0.070 0.000 0.899 106 L HN 0.565 nan 8.230 nan 0.000 0.433 107 T N -4.452 109.931 114.554 -0.283 0.000 3.186 107 T HA 0.141 4.493 4.350 0.003 0.000 0.257 107 T C 0.435 175.068 174.700 -0.113 0.000 1.029 107 T CA -0.397 61.554 62.100 -0.247 0.000 0.916 107 T CB -0.012 68.576 68.868 -0.467 0.000 1.041 107 T HN 0.217 nan 8.240 nan 0.000 0.562 108 E N 1.699 121.820 120.200 -0.130 0.000 2.160 108 E HA -0.238 4.114 4.350 0.003 0.000 0.180 108 E C 0.094 176.693 176.600 -0.000 0.000 1.452 108 E CA 0.333 56.698 56.400 -0.058 0.000 0.683 108 E CB -0.940 28.738 29.700 -0.037 0.000 1.072 108 E HN 0.853 nan 8.360 nan 0.000 0.332 109 R N -0.554 119.912 120.500 -0.057 0.000 2.668 109 R HA 0.585 4.927 4.340 0.003 0.000 0.272 109 R C -3.139 173.139 176.300 -0.036 0.000 1.019 109 R CA -2.189 53.856 56.100 -0.091 0.000 0.894 109 R CB 1.700 31.855 30.300 -0.242 0.000 1.228 109 R HN -0.190 nan 8.270 nan 0.000 0.460 110 P HA 0.250 nan 4.420 nan 0.000 0.281 110 P C -1.113 176.217 177.300 0.050 0.000 1.252 110 P CA -0.125 62.994 63.100 0.032 0.000 0.778 110 P CB 1.656 33.377 31.700 0.036 0.000 0.895 111 A N 3.875 126.741 122.820 0.077 0.000 2.532 111 A HA 0.836 5.158 4.320 0.003 0.000 0.290 111 A C -1.362 176.274 177.584 0.088 0.000 1.143 111 A CA -0.827 51.261 52.037 0.084 0.000 0.728 111 A CB 1.390 20.453 19.000 0.105 0.000 1.317 111 A HN 0.489 nan 8.150 nan 0.000 0.414 112 L N 0.976 122.237 121.223 0.063 0.000 2.410 112 L HA 0.657 4.999 4.340 0.003 0.000 0.270 112 L C -1.101 175.772 176.870 0.005 0.000 0.983 112 L CA -0.365 54.502 54.840 0.044 0.000 0.822 112 L CB 1.953 44.006 42.059 -0.009 0.000 1.285 112 L HN 0.742 nan 8.230 nan 0.000 0.409 113 I N 3.399 123.998 120.570 0.049 0.000 2.647 113 I HA 0.643 4.815 4.170 0.003 0.000 0.295 113 I C -1.588 174.657 176.117 0.213 0.000 1.078 113 I CA -0.508 60.800 61.300 0.012 0.000 1.048 113 I CB 2.036 40.048 38.000 0.019 0.000 1.239 113 I HN 0.566 nan 8.210 nan 0.000 0.421 114 F N 5.061 125.064 119.950 0.087 0.000 2.654 114 F HA 0.498 5.027 4.527 0.003 0.000 0.308 114 F C -1.456 174.385 175.800 0.069 0.000 1.108 114 F CA -0.861 57.223 58.000 0.141 0.000 0.957 114 F CB 1.062 39.861 39.000 -0.335 0.000 1.309 114 F HN 0.382 nan 8.300 nan 0.000 0.446 115 H N 2.777 121.856 119.070 0.015 0.000 2.504 115 H HA 0.232 4.790 4.556 0.004 0.000 0.322 115 H C 0.789 176.097 175.328 -0.034 0.000 1.055 115 H CA 0.056 55.883 56.048 -0.368 0.000 1.231 115 H CB 2.027 31.157 29.762 -1.054 0.000 1.417 115 H HN 1.073 nan 8.280 nan 0.000 0.472 116 Q N 3.281 122.949 119.800 -0.220 0.000 2.250 116 Q HA -0.199 4.143 4.340 0.003 0.000 0.215 116 Q C 0.655 176.713 176.000 0.098 0.000 1.002 116 Q CA 1.797 57.587 55.803 -0.021 0.000 0.910 116 Q CB 0.309 28.949 28.738 -0.163 0.000 0.939 116 Q HN 0.412 nan 8.270 nan 0.000 0.416 117 K N 0.948 121.509 120.400 0.268 0.000 2.410 117 K HA 0.071 4.393 4.320 0.003 0.000 0.200 117 K C -0.498 176.166 176.600 0.106 0.000 1.023 117 K CA -0.036 56.365 56.287 0.189 0.000 1.149 117 K CB 0.223 32.843 32.500 0.200 0.000 0.859 117 K HN 0.224 nan 8.250 nan 0.000 0.514 118 D N 2.566 123.043 120.400 0.128 0.000 2.450 118 D HA -0.010 4.632 4.640 0.003 0.000 0.247 118 D C -1.358 174.969 176.300 0.046 0.000 1.162 118 D CA -1.496 52.556 54.000 0.087 0.000 0.879 118 D CB 1.478 42.392 40.800 0.191 0.000 1.163 118 D HN -0.024 nan 8.370 nan 0.000 0.472 119 P HA -0.136 nan 4.420 nan 0.000 0.216 119 P C 1.054 178.339 177.300 -0.025 0.000 1.153 119 P CA 0.984 64.080 63.100 -0.006 0.000 0.848 119 P CB 0.111 31.802 31.700 -0.015 0.000 0.787 120 A N 0.129 122.914 122.820 -0.059 0.000 1.986 120 A HA -0.174 4.148 4.320 0.003 0.000 0.220 120 A C 2.406 179.966 177.584 -0.040 0.000 1.171 120 A CA 1.546 53.507 52.037 -0.126 0.000 0.640 120 A CB -1.603 17.204 19.000 -0.321 0.000 0.811 120 A HN 0.157 nan 8.150 nan 0.000 0.451 121 L N -1.363 119.867 121.223 0.013 0.000 2.095 121 L HA -0.095 4.247 4.340 0.003 0.000 0.204 121 L C 3.115 179.954 176.870 -0.052 0.000 1.080 121 L CA 0.825 55.644 54.840 -0.037 0.000 0.759 121 L CB -0.602 41.444 42.059 -0.022 0.000 0.914 121 L HN 0.426 nan 8.230 nan 0.000 0.439 122 A N -0.238 122.569 122.820 -0.022 0.000 1.883 122 A HA -0.244 4.078 4.320 0.003 0.000 0.217 122 A C 2.265 179.835 177.584 -0.022 0.000 1.186 122 A CA 1.699 53.725 52.037 -0.018 0.000 0.624 122 A CB -0.502 18.495 19.000 -0.005 0.000 0.822 122 A HN 0.314 nan 8.150 nan 0.000 0.444 123 E N 0.099 120.286 120.200 -0.023 0.000 2.085 123 E HA -0.180 4.172 4.350 0.003 0.000 0.194 123 E C 2.287 178.876 176.600 -0.017 0.000 0.994 123 E CA 1.417 57.807 56.400 -0.017 0.000 0.801 123 E CB -0.503 29.187 29.700 -0.018 0.000 0.743 123 E HN 0.503 nan 8.360 nan 0.000 0.453 124 A N 0.925 123.726 122.820 -0.032 0.000 1.858 124 A HA -0.137 4.185 4.320 0.003 0.000 0.216 124 A C 2.511 180.068 177.584 -0.046 0.000 1.190 124 A CA 1.307 53.320 52.037 -0.040 0.000 0.617 124 A CB -0.834 18.118 19.000 -0.080 0.000 0.827 124 A HN 0.285 nan 8.150 nan 0.000 0.443 125 L N -1.157 120.034 121.223 -0.054 0.000 2.081 125 L HA -0.239 4.103 4.340 0.003 0.000 0.212 125 L C 2.909 179.788 176.870 0.015 0.000 1.080 125 L CA 1.660 56.491 54.840 -0.016 0.000 0.754 125 L CB -0.489 41.573 42.059 0.005 0.000 0.893 125 L HN 0.408 nan 8.230 nan 0.000 0.433 126 R N -0.315 120.180 120.500 -0.008 0.000 2.073 126 R HA -0.154 4.188 4.340 0.003 0.000 0.234 126 R C 2.376 178.671 176.300 -0.008 0.000 1.134 126 R CA 1.424 57.513 56.100 -0.018 0.000 0.952 126 R CB -0.362 29.924 30.300 -0.023 0.000 0.850 126 R HN 0.366 nan 8.270 nan 0.000 0.433 127 A N -0.010 122.808 122.820 -0.003 0.000 2.024 127 A HA -0.090 4.232 4.320 0.003 0.000 0.220 127 A C 2.020 179.609 177.584 0.008 0.000 1.164 127 A CA 1.752 53.791 52.037 0.003 0.000 0.643 127 A CB -0.575 18.429 19.000 0.008 0.000 0.806 127 A HN 0.506 nan 8.150 nan 0.000 0.451 128 G N -2.108 106.698 108.800 0.011 0.000 3.042 128 G HA2 0.376 4.338 3.960 0.003 0.000 0.212 128 G HA3 0.376 4.338 3.960 0.003 0.000 0.212 128 G C 1.083 176.019 174.900 0.059 0.000 1.166 128 G CA 0.463 45.577 45.100 0.023 0.000 0.767 128 G HN 1.587 nan 8.290 nan 0.000 0.546 129 G N -0.833 107.993 108.800 0.044 0.000 2.176 129 G HA2 -0.321 3.641 3.960 0.003 0.000 0.252 129 G HA3 -0.321 3.641 3.960 0.003 0.000 0.252 129 G C -0.016 174.928 174.900 0.072 0.000 1.024 129 G CA 0.468 45.588 45.100 0.033 0.000 0.755 129 G HN 0.664 nan 8.290 nan 0.000 0.507 130 Y N 0.631 120.900 120.300 -0.052 0.000 2.747 130 Y HA 0.536 5.088 4.550 0.003 0.000 0.362 130 Y C -2.029 173.781 175.900 -0.151 0.000 1.026 130 Y CA -2.291 55.797 58.100 -0.020 0.000 1.135 130 Y CB 1.806 40.298 38.460 0.054 0.000 1.175 130 Y HN 0.086 nan 8.280 nan 0.000 0.643 131 P HA 0.168 nan 4.420 nan 0.000 0.263 131 P C 0.176 177.291 177.300 -0.307 0.000 1.448 131 P CA 0.454 63.385 63.100 -0.283 0.000 0.983 131 P CB 0.084 31.630 31.700 -0.256 0.000 1.481 132 H N 0.927 119.917 119.070 -0.135 0.000 2.428 132 H HA 0.020 4.578 4.556 0.004 0.000 0.296 132 H C -0.761 174.681 175.328 0.191 0.000 1.062 132 H CA 1.098 57.133 56.048 -0.021 0.000 1.350 132 H CB -1.702 27.997 29.762 -0.105 0.000 1.403 132 H HN 0.303 nan 8.280 nan 0.000 0.533 133 P HA 0.130 nan 4.420 nan 0.000 0.254 133 P C -0.428 176.919 177.300 0.079 0.000 1.494 133 P CA 0.341 63.491 63.100 0.083 0.000 0.961 133 P CB -0.081 31.433 31.700 -0.310 0.000 1.493 134 I N 0.125 120.735 120.570 0.066 0.000 2.315 134 I HA 0.336 4.508 4.170 0.003 0.000 0.291 134 I C 1.354 177.497 176.117 0.044 0.000 1.006 134 I CA -0.638 60.683 61.300 0.036 0.000 1.265 134 I CB 1.351 39.355 38.000 0.007 0.000 1.387 134 I HN -0.088 nan 8.210 nan 0.000 0.475 135 G N 4.019 112.844 108.800 0.043 0.000 2.553 135 G HA2 0.174 4.136 3.960 0.003 0.000 0.278 135 G HA3 0.174 4.136 3.960 0.003 0.000 0.278 135 G C 0.442 175.356 174.900 0.023 0.000 1.349 135 G CA -0.204 44.919 45.100 0.039 0.000 1.037 135 G HN 0.682 nan 8.290 nan 0.000 0.508 136 E N 0.155 120.367 120.200 0.020 0.000 2.299 136 E HA -0.007 4.345 4.350 0.003 0.000 0.193 136 E C 1.884 178.491 176.600 0.011 0.000 0.998 136 E CA 0.946 57.354 56.400 0.012 0.000 0.851 136 E CB 0.006 29.713 29.700 0.011 0.000 0.795 136 E HN 0.584 nan 8.360 nan 0.000 0.492 137 D N 0.258 120.666 120.400 0.014 0.000 2.354 137 D HA -0.107 4.535 4.640 0.003 0.000 0.216 137 D C 1.375 177.681 176.300 0.009 0.000 0.970 137 D CA 1.072 55.079 54.000 0.012 0.000 0.905 137 D CB -0.420 40.389 40.800 0.015 0.000 0.903 137 D HN 0.303 nan 8.370 nan 0.000 0.508 138 G N -0.264 108.542 108.800 0.009 0.000 2.176 138 G HA2 -0.229 3.734 3.960 0.003 0.000 0.253 138 G HA3 -0.229 3.734 3.960 0.003 0.000 0.253 138 G C 0.044 174.948 174.900 0.007 0.000 0.979 138 G CA 0.400 45.503 45.100 0.005 0.000 0.641 138 G HN 0.449 nan 8.290 nan 0.000 0.530 139 L N -0.249 120.982 121.223 0.014 0.000 2.350 139 L HA 0.682 5.024 4.340 0.003 0.000 0.260 139 L C 0.803 177.687 176.870 0.024 0.000 1.015 139 L CA -1.719 53.132 54.840 0.018 0.000 0.821 139 L CB 1.946 44.018 42.059 0.022 0.000 1.370 139 L HN -0.114 nan 8.230 nan 0.000 0.416 140 V N 1.554 121.482 119.914 0.024 0.000 2.539 140 V HA -0.042 4.080 4.120 0.003 0.000 0.300 140 V C 0.933 177.046 176.094 0.031 0.000 1.019 140 V CA 0.125 62.438 62.300 0.022 0.000 1.160 140 V CB -0.442 31.389 31.823 0.012 0.000 0.901 140 V HN 0.646 nan 8.190 nan 0.000 0.481 141 R N 3.091 123.617 120.500 0.043 0.000 2.802 141 R HA 0.060 4.402 4.340 0.003 0.000 0.264 141 R C 0.521 176.843 176.300 0.036 0.000 0.996 141 R CA 0.114 56.247 56.100 0.054 0.000 1.123 141 R CB 0.199 30.558 30.300 0.098 0.000 0.996 141 R HN 0.823 nan 8.270 nan 0.000 0.444 142 S N 0.226 115.943 115.700 0.029 0.000 2.565 142 S HA 0.637 5.110 4.470 0.003 0.000 0.274 142 S C 0.111 174.715 174.600 0.006 0.000 1.309 142 S CA -0.175 58.031 58.200 0.009 0.000 1.043 142 S CB 1.788 64.991 63.200 0.005 0.000 0.939 142 S HN 0.802 nan 8.310 nan 0.000 0.504 143 G N 0.951 109.741 108.800 -0.017 0.000 2.358 143 G HA2 0.164 4.126 3.960 0.003 0.000 0.303 143 G HA3 0.164 4.126 3.960 0.003 0.000 0.303 143 G C -0.059 174.815 174.900 -0.044 0.000 1.537 143 G CA -0.733 44.349 45.100 -0.030 0.000 0.928 143 G HN 0.533 nan 8.290 nan 0.000 0.656 144 K N 0.179 120.533 120.400 -0.078 0.000 2.031 144 K HA 0.081 4.403 4.320 0.003 0.000 0.205 144 K C 2.726 179.303 176.600 -0.037 0.000 1.049 144 K CA 1.832 58.078 56.287 -0.069 0.000 0.939 144 K CB -0.270 32.161 32.500 -0.115 0.000 0.717 144 K HN 0.705 nan 8.250 nan 0.000 0.438 145 A N 1.534 124.334 122.820 -0.034 0.000 1.903 145 A HA -0.254 4.068 4.320 0.003 0.000 0.219 145 A C 1.883 179.469 177.584 0.003 0.000 1.191 145 A CA 2.194 54.232 52.037 0.001 0.000 0.638 145 A CB -0.632 18.411 19.000 0.072 0.000 0.823 145 A HN 0.448 nan 8.150 nan 0.000 0.451 146 E N -0.568 119.631 120.200 -0.000 0.000 2.051 146 E HA -0.032 4.320 4.350 0.003 0.000 0.192 146 E C 2.171 178.770 176.600 -0.002 0.000 0.991 146 E CA 1.187 57.557 56.400 -0.049 0.000 0.799 146 E CB -0.693 28.991 29.700 -0.027 0.000 0.748 146 E HN 0.562 nan 8.360 nan 0.000 0.449 147 G N 0.383 109.205 108.800 0.037 0.000 2.442 147 G HA2 -0.286 3.676 3.960 0.003 0.000 0.219 147 G HA3 -0.286 3.676 3.960 0.003 0.000 0.219 147 G C 1.513 176.529 174.900 0.194 0.000 1.141 147 G CA 1.087 46.259 45.100 0.120 0.000 0.763 147 G HN 0.140 nan 8.290 nan 0.000 0.554 148 M N -0.102 119.585 119.600 0.145 0.000 2.132 148 M HA 0.071 4.553 4.480 0.003 0.000 0.263 148 M C 2.598 179.007 176.300 0.183 0.000 1.065 148 M CA 1.055 56.502 55.300 0.245 0.000 1.122 148 M CB -0.449 32.194 32.600 0.073 0.000 1.365 148 M HN 0.174 nan 8.290 nan 0.000 0.411 149 I N 0.682 121.281 120.570 0.049 0.000 2.151 149 I HA -0.345 3.827 4.170 0.003 0.000 0.243 149 I C 2.360 178.432 176.117 -0.076 0.000 1.080 149 I CA 1.532 62.801 61.300 -0.052 0.000 1.339 149 I CB -0.464 37.444 38.000 -0.154 0.000 1.039 149 I HN 0.290 nan 8.210 nan 0.000 0.409 150 L N 0.224 121.429 121.223 -0.030 0.000 2.056 150 L HA -0.184 4.158 4.340 0.003 0.000 0.207 150 L C 2.826 179.667 176.870 -0.047 0.000 1.078 150 L CA 1.296 56.067 54.840 -0.114 0.000 0.749 150 L CB -0.659 41.361 42.059 -0.064 0.000 0.901 150 L HN 0.247 nan 8.230 nan 0.000 0.433 151 A N -0.060 122.896 122.820 0.226 0.000 1.933 151 A HA -0.161 4.162 4.320 0.003 0.000 0.218 151 A C 2.254 179.925 177.584 0.145 0.000 1.175 151 A CA 1.278 53.510 52.037 0.324 0.000 0.628 151 A CB -0.637 18.598 19.000 0.392 0.000 0.814 151 A HN 0.351 nan 8.150 nan 0.000 0.444 152 L N -0.510 120.769 121.223 0.093 0.000 2.046 152 L HA -0.187 4.155 4.340 0.003 0.000 0.208 152 L C 2.560 179.396 176.870 -0.056 0.000 1.077 152 L CA 1.254 56.114 54.840 0.033 0.000 0.747 152 L CB -0.618 41.467 42.059 0.043 0.000 0.896 152 L HN 0.271 nan 8.230 nan 0.000 0.432 153 V N -0.458 119.360 119.914 -0.159 0.000 2.287 153 V HA -0.315 3.807 4.120 0.003 0.000 0.248 153 V C 2.272 178.190 176.094 -0.294 0.000 1.053 153 V CA 2.005 64.133 62.300 -0.287 0.000 1.027 153 V CB -0.682 30.867 31.823 -0.457 0.000 0.646 153 V HN 0.192 nan 8.190 nan 0.000 0.447 154 F N 0.806 120.610 119.950 -0.243 0.000 2.095 154 F HA -0.178 4.351 4.527 0.003 0.000 0.298 154 F C 2.482 178.248 175.800 -0.057 0.000 1.104 154 F CA 1.598 59.486 58.000 -0.187 0.000 1.232 154 F CB -1.128 37.696 39.000 -0.293 0.000 0.987 154 F HN 0.082 nan 8.300 nan 0.000 0.475 155 A N 0.143 123.037 122.820 0.123 0.000 1.873 155 A HA -0.215 4.107 4.320 0.003 0.000 0.218 155 A C 2.449 180.044 177.584 0.017 0.000 1.193 155 A CA 2.370 54.441 52.037 0.056 0.000 0.629 155 A CB -1.486 17.517 19.000 0.005 0.000 0.826 155 A HN 0.350 nan 8.150 nan 0.000 0.447 156 A N -0.399 122.408 122.820 -0.020 0.000 1.865 156 A HA -0.114 4.208 4.320 0.003 0.000 0.217 156 A C 2.172 179.744 177.584 -0.020 0.000 1.191 156 A CA 1.658 53.671 52.037 -0.040 0.000 0.623 156 A CB -0.758 18.203 19.000 -0.066 0.000 0.826 156 A HN 0.506 nan 8.150 nan 0.000 0.444 157 L N 0.523 121.743 121.223 -0.004 0.000 2.187 157 L HA -0.174 4.168 4.340 0.003 0.000 0.213 157 L C 2.599 179.511 176.870 0.070 0.000 1.100 157 L CA 1.525 56.392 54.840 0.046 0.000 0.765 157 L CB -0.347 41.796 42.059 0.141 0.000 0.904 157 L HN 0.629 nan 8.230 nan 0.000 0.437 158 S N -1.158 114.600 115.700 0.098 0.000 2.575 158 S HA 0.168 4.640 4.470 0.003 0.000 0.215 158 S C 1.513 176.128 174.600 0.025 0.000 0.966 158 S CA 0.273 58.527 58.200 0.089 0.000 0.911 158 S CB 0.443 63.726 63.200 0.138 0.000 0.780 158 S HN 0.505 nan 8.310 nan 0.000 0.514 159 G N 1.744 110.541 108.800 -0.005 0.000 2.153 159 G HA2 -0.244 3.718 3.960 0.003 0.000 0.252 159 G HA3 -0.244 3.718 3.960 0.003 0.000 0.252 159 G C 0.057 174.927 174.900 -0.050 0.000 0.994 159 G CA -0.081 44.998 45.100 -0.035 0.000 0.698 159 G HN 0.479 nan 8.290 nan 0.000 0.521 160 R N -0.322 120.154 120.500 -0.040 0.000 2.490 160 R HA 0.462 4.804 4.340 0.003 0.000 0.278 160 R C 1.382 177.596 176.300 -0.143 0.000 1.069 160 R CA -0.683 55.381 56.100 -0.060 0.000 1.080 160 R CB 0.569 30.858 30.300 -0.018 0.000 1.030 160 R HN 0.398 nan 8.270 nan 0.000 0.491 161 R N 0.878 121.229 120.500 -0.248 0.000 2.237 161 R HA 0.097 4.439 4.340 0.003 0.000 0.195 161 R C -0.374 175.428 176.300 -0.829 0.000 0.956 161 R CA 0.700 56.475 56.100 -0.541 0.000 1.029 161 R CB 0.525 30.407 30.300 -0.697 0.000 0.972 161 R HN 0.437 nan 8.270 nan 0.000 0.493 162 Y N -0.679 119.471 120.300 -0.250 0.000 2.462 162 Y HA 0.425 4.977 4.550 0.004 0.000 0.346 162 Y C -0.576 175.217 175.900 -0.178 0.000 0.976 162 Y CA -1.075 56.813 58.100 -0.354 0.000 1.044 162 Y CB 2.276 40.409 38.460 -0.546 0.000 1.230 162 Y HN -0.361 nan 8.280 nan 0.000 0.455 163 V N 2.086 122.012 119.914 0.019 0.000 2.540 163 V HA 0.895 5.017 4.120 0.003 0.000 0.302 163 V C 0.093 176.094 176.094 -0.156 0.000 1.035 163 V CA -0.730 61.513 62.300 -0.095 0.000 0.873 163 V CB 1.568 33.293 31.823 -0.163 0.000 0.992 163 V HN 0.943 nan 8.190 nan 0.000 0.428 164 G N 2.508 111.153 108.800 -0.259 0.000 2.519 164 G HA2 0.785 4.747 3.960 0.003 0.000 0.307 164 G HA3 0.785 4.747 3.960 0.003 0.000 0.307 164 G C -1.548 173.103 174.900 -0.415 0.000 1.266 164 G CA -0.526 44.370 45.100 -0.340 0.000 0.970 164 G HN 0.387 nan 8.290 nan 0.000 0.481 165 F N 0.345 120.228 119.950 -0.112 0.000 2.492 165 F HA 0.668 5.197 4.527 0.003 0.000 0.327 165 F C 0.077 175.968 175.800 0.151 0.000 1.079 165 F CA -0.978 57.027 58.000 0.008 0.000 0.967 165 F CB 2.426 41.374 39.000 -0.087 0.000 1.169 165 F HN -0.004 nan 8.300 nan 0.000 0.472 166 I N 1.951 122.708 120.570 0.312 0.000 2.586 166 I HA 0.184 4.356 4.170 0.003 0.000 0.288 166 I C -1.101 175.146 176.117 0.216 0.000 1.147 166 I CA -0.683 60.777 61.300 0.267 0.000 1.047 166 I CB 1.532 39.681 38.000 0.248 0.000 1.244 166 I HN 0.473 nan 8.210 nan 0.000 0.429 167 D N 3.816 124.346 120.400 0.217 0.000 2.372 167 D HA 0.331 4.973 4.640 0.003 0.000 0.243 167 D C 0.970 177.367 176.300 0.161 0.000 1.121 167 D CA 0.072 54.180 54.000 0.180 0.000 0.898 167 D CB 1.594 42.509 40.800 0.191 0.000 1.202 167 D HN 0.655 nan 8.370 nan 0.000 0.428 168 A N 1.646 124.524 122.820 0.095 0.000 2.218 168 A HA -0.042 4.280 4.320 0.003 0.000 0.209 168 A C 0.928 178.521 177.584 0.015 0.000 1.168 168 A CA 0.157 52.219 52.037 0.040 0.000 0.804 168 A CB -0.120 18.883 19.000 0.004 0.000 0.834 168 A HN 0.535 nan 8.150 nan 0.000 0.482 169 D N -0.223 120.218 120.400 0.068 0.000 2.323 169 D HA -0.017 4.625 4.640 0.003 0.000 0.239 169 D C 0.034 176.274 176.300 -0.100 0.000 1.129 169 D CA -0.271 53.736 54.000 0.011 0.000 0.865 169 D CB -0.643 40.197 40.800 0.065 0.000 0.913 169 D HN 0.128 nan 8.370 nan 0.000 0.517 170 N N 0.171 118.803 118.700 -0.113 0.000 2.520 170 N HA -0.000 4.742 4.740 0.003 0.000 0.273 170 N C -0.183 175.230 175.510 -0.162 0.000 1.155 170 N CA -0.197 52.719 53.050 -0.223 0.000 0.967 170 N CB 0.626 39.074 38.487 -0.065 0.000 1.092 170 N HN 0.077 nan 8.380 nan 0.000 0.457 171 Y N 1.279 121.569 120.300 -0.016 0.000 2.517 171 Y HA 0.204 4.756 4.550 0.003 0.000 0.281 171 Y C 0.061 175.824 175.900 -0.228 0.000 1.125 171 Y CA 0.407 58.485 58.100 -0.037 0.000 1.283 171 Y CB 0.299 38.826 38.460 0.111 0.000 1.042 171 Y HN 0.398 nan 8.280 nan 0.000 0.547 172 F N 0.582 120.535 119.950 0.004 0.000 2.434 172 F HA 0.335 4.867 4.527 0.007 0.000 0.367 172 F C -1.817 173.941 175.800 -0.069 0.000 1.093 172 F CA -2.527 55.447 58.000 -0.044 0.000 1.085 172 F CB 1.393 40.342 39.000 -0.086 0.000 1.322 172 F HN -0.142 nan 8.300 nan 0.000 0.452 173 P HA -0.147 nan 4.420 nan 0.000 0.217 173 P C 1.739 179.072 177.300 0.055 0.000 1.148 173 P CA 1.239 64.348 63.100 0.015 0.000 0.828 173 P CB 0.270 31.959 31.700 -0.017 0.000 0.783 174 G N -0.350 108.491 108.800 0.069 0.000 2.448 174 G HA2 -0.113 3.849 3.960 0.003 0.000 0.218 174 G HA3 -0.113 3.849 3.960 0.003 0.000 0.218 174 G C 1.577 176.497 174.900 0.034 0.000 1.135 174 G CA 0.693 45.837 45.100 0.073 0.000 0.784 174 G HN 0.323 nan 8.290 nan 0.000 0.543 175 A N 0.293 123.072 122.820 -0.069 0.000 1.929 175 A HA 0.159 4.481 4.320 0.003 0.000 0.216 175 A C 2.554 179.679 177.584 -0.766 0.000 1.176 175 A CA 1.462 53.261 52.037 -0.396 0.000 0.628 175 A CB -0.511 18.269 19.000 -0.367 0.000 0.816 175 A HN 0.194 nan 8.150 nan 0.000 0.444 176 V N -1.865 117.835 119.914 -0.356 0.000 2.287 176 V HA -0.302 3.820 4.120 0.003 0.000 0.248 176 V C 2.196 178.236 176.094 -0.090 0.000 1.053 176 V CA 2.128 64.340 62.300 -0.147 0.000 1.027 176 V CB -0.997 30.855 31.823 0.048 0.000 0.646 176 V HN 0.859 nan 8.190 nan 0.000 0.447 177 W N 0.878 122.084 121.300 -0.156 0.000 2.338 177 W HA -0.232 4.429 4.660 0.001 0.000 0.304 177 W C 2.571 179.007 176.519 -0.139 0.000 1.212 177 W CA 2.280 59.563 57.345 -0.103 0.000 1.264 177 W CB -0.100 29.320 29.460 -0.066 0.000 1.142 177 W HN 0.332 nan 8.180 nan 0.000 0.512 178 E N -1.120 119.079 120.200 -0.002 0.000 2.051 178 E HA -0.283 4.069 4.350 0.003 0.000 0.192 178 E C 2.127 178.567 176.600 -0.266 0.000 0.991 178 E CA 1.791 58.102 56.400 -0.149 0.000 0.799 178 E CB -0.654 29.011 29.700 -0.059 0.000 0.748 178 E HN 0.316 nan 8.360 nan 0.000 0.449 179 Y N 0.185 120.342 120.300 -0.237 0.000 2.165 179 Y HA -0.211 4.340 4.550 0.002 0.000 0.286 179 Y C 2.417 177.800 175.900 -0.862 0.000 1.155 179 Y CA 0.780 58.596 58.100 -0.473 0.000 1.164 179 Y CB -1.063 37.172 38.460 -0.373 0.000 0.978 179 Y HN -0.022 nan 8.280 nan 0.000 0.513 180 V N 0.157 119.790 119.914 -0.468 0.000 2.379 180 V HA -0.210 3.912 4.120 0.003 0.000 0.245 180 V C 2.463 178.302 176.094 -0.424 0.000 1.044 180 V CA 1.575 63.605 62.300 -0.451 0.000 1.036 180 V CB -0.394 31.300 31.823 -0.214 0.000 0.664 180 V HN 0.304 nan 8.190 nan 0.000 0.453 181 R N 0.413 120.567 120.500 -0.577 0.000 2.075 181 R HA -0.029 4.313 4.340 0.003 0.000 0.232 181 R C 2.424 178.524 176.300 -0.333 0.000 1.126 181 R CA 1.472 57.252 56.100 -0.532 0.000 0.963 181 R CB -1.076 28.712 30.300 -0.852 0.000 0.858 181 R HN 0.518 nan 8.270 nan 0.000 0.435 182 A N 0.911 123.547 122.820 -0.307 0.000 1.908 182 A HA -0.205 4.117 4.320 0.003 0.000 0.218 182 A C 1.885 179.371 177.584 -0.162 0.000 1.181 182 A CA 1.312 53.233 52.037 -0.194 0.000 0.627 182 A CB -0.707 18.223 19.000 -0.115 0.000 0.818 182 A HN 0.235 nan 8.150 nan 0.000 0.445 183 Y N -0.112 120.058 120.300 -0.217 0.000 2.097 183 Y HA -0.170 4.382 4.550 0.003 0.000 0.282 183 Y C 3.014 178.608 175.900 -0.510 0.000 1.152 183 Y CA 0.380 58.255 58.100 -0.375 0.000 1.136 183 Y CB -1.467 36.886 38.460 -0.178 0.000 0.975 183 Y HN 0.336 nan 8.280 nan 0.000 0.498 184 A N 0.287 123.049 122.820 -0.098 0.000 1.883 184 A HA -0.165 4.157 4.320 0.003 0.000 0.217 184 A C 2.587 180.058 177.584 -0.189 0.000 1.186 184 A CA 2.394 54.372 52.037 -0.098 0.000 0.624 184 A CB -1.363 17.582 19.000 -0.091 0.000 0.822 184 A HN 0.420 nan 8.150 nan 0.000 0.444 185 A N -0.548 122.144 122.820 -0.214 0.000 1.896 185 A HA -0.061 4.261 4.320 0.003 0.000 0.220 185 A C 2.496 179.861 177.584 -0.365 0.000 1.206 185 A CA 2.501 54.403 52.037 -0.226 0.000 0.647 185 A CB -1.612 17.273 19.000 -0.191 0.000 0.828 185 A HN 0.896 nan 8.150 nan 0.000 0.455 186 G N -1.601 106.872 108.800 -0.545 0.000 2.418 186 G HA2 -0.122 3.840 3.960 0.003 0.000 0.217 186 G HA3 -0.122 3.840 3.960 0.003 0.000 0.217 186 G C 1.290 175.656 174.900 -0.890 0.000 1.158 186 G CA 1.106 45.604 45.100 -1.004 0.000 0.771 186 G HN 0.423 nan 8.290 nan 0.000 0.545 187 F N 0.737 120.430 119.950 -0.428 0.000 2.234 187 F HA 0.138 4.668 4.527 0.005 0.000 0.299 187 F C 2.541 178.194 175.800 -0.245 0.000 1.087 187 F CA 0.238 58.029 58.000 -0.348 0.000 1.340 187 F CB -0.596 38.033 39.000 -0.620 0.000 1.031 187 F HN 0.038 nan 8.300 nan 0.000 0.500 188 L N -0.878 120.292 121.223 -0.088 0.000 1.994 188 L HA -0.242 4.100 4.340 0.003 0.000 0.208 188 L C 2.500 179.343 176.870 -0.044 0.000 1.071 188 L CA 1.429 56.239 54.840 -0.050 0.000 0.745 188 L CB -0.652 41.370 42.059 -0.063 0.000 0.892 188 L HN 0.097 nan 8.230 nan 0.000 0.431 189 M N -0.230 119.287 119.600 -0.138 0.000 2.202 189 M HA -0.094 4.388 4.480 0.003 0.000 0.262 189 M C 1.164 177.548 176.300 0.140 0.000 1.063 189 M CA 0.765 56.041 55.300 -0.039 0.000 1.097 189 M CB -0.446 32.094 32.600 -0.101 0.000 1.382 189 M HN 0.257 nan 8.290 nan 0.000 0.413 190 A N 1.201 124.085 122.820 0.107 0.000 2.531 190 A HA 0.024 4.346 4.320 0.003 0.000 0.236 190 A C 0.518 178.250 177.584 0.247 0.000 1.062 190 A CA 0.393 52.655 52.037 0.376 0.000 0.760 190 A CB 0.087 19.325 19.000 0.396 0.000 0.995 190 A HN 0.424 nan 8.150 nan 0.000 0.501 191 K N 0.756 121.309 120.400 0.254 0.000 2.758 191 K HA 0.215 4.537 4.320 0.003 0.000 0.208 191 K C -0.247 176.456 176.600 0.171 0.000 1.091 191 K CA 0.176 56.568 56.287 0.176 0.000 1.059 191 K CB 0.694 33.285 32.500 0.151 0.000 0.801 191 K HN 0.744 nan 8.250 nan 0.000 0.470 192 T N -0.707 113.951 114.554 0.173 0.000 2.956 192 T HA 0.261 4.613 4.350 0.003 0.000 0.312 192 T C -2.330 172.346 174.700 -0.040 0.000 1.151 192 T CA -1.755 60.409 62.100 0.107 0.000 1.024 192 T CB 1.500 70.487 68.868 0.200 0.000 1.140 192 T HN -0.157 nan 8.240 nan 0.000 0.473 193 P HA 0.092 nan 4.420 nan 0.000 0.228 193 P C -0.211 176.745 177.300 -0.575 0.000 1.151 193 P CA 0.555 63.286 63.100 -0.615 0.000 0.770 193 P CB -0.162 30.873 31.700 -1.108 0.000 0.786 194 F N 1.086 121.067 119.950 0.052 0.000 2.311 194 F HA 0.618 5.147 4.527 0.003 0.000 0.371 194 F C 0.575 176.499 175.800 0.207 0.000 1.083 194 F CA -1.477 56.581 58.000 0.096 0.000 1.113 194 F CB 0.709 39.728 39.000 0.032 0.000 1.349 194 F HN -0.119 nan 8.300 nan 0.000 0.470 195 A N 4.428 127.518 122.820 0.450 0.000 2.574 195 A HA 0.866 5.188 4.320 0.003 0.000 0.297 195 A C -1.395 176.527 177.584 0.562 0.000 1.062 195 A CA -0.697 51.651 52.037 0.519 0.000 0.686 195 A CB 2.141 21.506 19.000 0.610 0.000 1.285 195 A HN 0.718 nan 8.150 nan 0.000 0.403 196 M N 2.463 122.346 119.600 0.472 0.000 2.326 196 M HA 0.678 5.160 4.480 0.003 0.000 0.292 196 M C -2.159 174.310 176.300 0.281 0.000 1.081 196 M CA -0.538 54.981 55.300 0.364 0.000 0.919 196 M CB 1.987 34.770 32.600 0.305 0.000 1.634 196 M HN 0.432 nan 8.290 nan 0.000 0.451 197 V N 5.063 125.032 119.914 0.093 0.000 2.409 197 V HA 0.591 4.713 4.120 0.003 0.000 0.291 197 V C -0.674 175.504 176.094 0.140 0.000 1.020 197 V CA -0.573 61.755 62.300 0.047 0.000 0.848 197 V CB 1.756 33.414 31.823 -0.275 0.000 0.990 197 V HN 0.874 nan 8.190 nan 0.000 0.430 198 R N 5.085 125.706 120.500 0.202 0.000 2.437 198 R HA 0.632 4.974 4.340 0.003 0.000 0.310 198 R C -0.978 175.444 176.300 0.204 0.000 0.955 198 R CA -0.731 55.496 56.100 0.211 0.000 0.851 198 R CB 1.878 32.268 30.300 0.150 0.000 1.161 198 R HN 0.476 nan 8.270 nan 0.000 0.446 199 I N 5.089 125.789 120.570 0.216 0.000 2.472 199 I HA 0.318 4.490 4.170 0.003 0.000 0.290 199 I C 0.218 176.432 176.117 0.161 0.000 1.016 199 I CA -0.539 60.869 61.300 0.180 0.000 1.348 199 I CB 0.761 38.828 38.000 0.112 0.000 1.417 199 I HN 0.585 nan 8.210 nan 0.000 0.521 200 L N 3.064 124.397 121.223 0.183 0.000 2.354 200 L HA 0.759 5.101 4.340 0.003 0.000 0.264 200 L C -1.450 175.600 176.870 0.300 0.000 1.008 200 L CA -0.733 54.230 54.840 0.205 0.000 0.819 200 L CB 2.484 44.627 42.059 0.140 0.000 1.339 200 L HN 0.604 nan 8.230 nan 0.000 0.420 201 W N 2.206 123.590 121.300 0.140 0.000 2.666 201 W HA 0.708 5.372 4.660 0.006 0.000 0.334 201 W C -0.620 175.974 176.519 0.125 0.000 1.051 201 W CA -0.558 56.869 57.345 0.138 0.000 1.224 201 W CB 1.784 31.340 29.460 0.160 0.000 1.405 201 W HN 0.588 nan 8.180 nan 0.000 0.513 214 V N -0.216 119.799 119.914 0.168 0.000 2.391 214 V HA 0.080 4.202 4.120 0.003 0.000 0.237 214 V C 1.942 178.127 176.094 0.152 0.000 1.046 214 V CA 2.306 64.692 62.300 0.144 0.000 1.053 214 V CB -0.297 31.618 31.823 0.152 0.000 0.704 214 V HN 0.463 nan 8.190 nan 0.000 0.475 215 F N 0.844 120.844 119.950 0.084 0.000 2.134 215 F HA -0.174 4.355 4.527 0.004 0.000 0.299 215 F C 2.626 178.517 175.800 0.152 0.000 1.097 215 F CA 2.003 60.073 58.000 0.116 0.000 1.264 215 F CB -0.397 38.667 39.000 0.106 0.000 1.001 215 F HN 0.024 nan 8.300 nan 0.000 0.479 216 R N 0.936 121.616 120.500 0.300 0.000 2.204 216 R HA -0.233 4.109 4.340 0.003 0.000 0.253 216 R C 2.117 178.497 176.300 0.132 0.000 1.172 216 R CA 1.729 57.939 56.100 0.183 0.000 0.994 216 R CB -0.356 30.024 30.300 0.133 0.000 0.874 216 R HN 0.251 nan 8.270 nan 0.000 0.462 217 R N -0.968 119.605 120.500 0.121 0.000 2.161 217 R HA -0.097 4.245 4.340 0.003 0.000 0.213 217 R C 1.996 178.341 176.300 0.075 0.000 1.055 217 R CA 0.996 57.138 56.100 0.071 0.000 0.996 217 R CB -0.260 30.064 30.300 0.040 0.000 0.901 217 R HN 0.315 nan 8.270 nan 0.000 0.456 218 Y N 0.344 120.638 120.300 -0.009 0.000 2.207 218 Y HA -0.165 4.386 4.550 0.002 0.000 0.287 218 Y C 1.987 177.888 175.900 0.002 0.000 1.156 218 Y CA 1.739 59.824 58.100 -0.024 0.000 1.182 218 Y CB -0.484 37.954 38.460 -0.037 0.000 0.979 218 Y HN 0.050 nan 8.280 nan 0.000 0.521 219 G N 0.839 109.691 108.800 0.088 0.000 2.421 219 G HA2 -0.306 3.656 3.960 0.003 0.000 0.216 219 G HA3 -0.306 3.656 3.960 0.003 0.000 0.216 219 G C 1.654 176.503 174.900 -0.085 0.000 1.171 219 G CA 1.026 46.125 45.100 -0.001 0.000 0.775 219 G HN 0.559 nan 8.290 nan 0.000 0.543 220 R N 0.058 120.525 120.500 -0.054 0.000 2.127 220 R HA 0.014 4.357 4.340 0.003 0.000 0.238 220 R C 2.226 178.459 176.300 -0.111 0.000 1.134 220 R CA 1.403 57.462 56.100 -0.068 0.000 0.975 220 R CB -0.890 29.385 30.300 -0.040 0.000 0.865 220 R HN 0.240 nan 8.270 nan 0.000 0.447 221 V N 1.975 121.793 119.914 -0.161 0.000 2.358 221 V HA -0.241 3.881 4.120 0.003 0.000 0.246 221 V C 2.697 178.644 176.094 -0.245 0.000 1.047 221 V CA 2.157 64.336 62.300 -0.202 0.000 1.035 221 V CB -0.236 31.447 31.823 -0.234 0.000 0.658 221 V HN 0.631 nan 8.190 nan 0.000 0.452 222 S N -0.439 115.050 115.700 -0.351 0.000 2.406 222 S HA -0.177 4.295 4.470 0.003 0.000 0.228 222 S C 1.782 176.280 174.600 -0.171 0.000 1.020 222 S CA 1.316 59.332 58.200 -0.307 0.000 0.965 222 S CB -0.420 62.538 63.200 -0.404 0.000 0.798 222 S HN 0.684 nan 8.310 nan 0.000 0.488 223 E N 0.702 120.816 120.200 -0.142 0.000 2.150 223 E HA -0.062 4.290 4.350 0.003 0.000 0.193 223 E C 2.260 178.809 176.600 -0.085 0.000 0.985 223 E CA 0.709 57.053 56.400 -0.094 0.000 0.814 223 E CB -0.040 29.616 29.700 -0.074 0.000 0.752 223 E HN 0.301 nan 8.360 nan 0.000 0.466 224 R N 1.004 121.447 120.500 -0.096 0.000 2.100 224 R HA -0.007 4.335 4.340 0.003 0.000 0.220 224 R C 1.650 177.900 176.300 -0.082 0.000 1.091 224 R CA 1.027 57.078 56.100 -0.082 0.000 0.986 224 R CB -0.307 29.943 30.300 -0.082 0.000 0.888 224 R HN 0.050 nan 8.270 nan 0.000 0.444 225 N N 0.667 119.308 118.700 -0.100 0.000 2.039 225 N HA -0.128 4.614 4.740 0.003 0.000 0.193 225 N C 1.269 176.735 175.510 -0.073 0.000 1.044 225 N CA 1.936 54.933 53.050 -0.088 0.000 0.847 225 N CB -0.622 37.802 38.487 -0.105 0.000 1.030 225 N HN 0.359 nan 8.380 nan 0.000 0.422 226 N N 0.314 118.968 118.700 -0.076 0.000 2.049 226 N HA -0.228 4.514 4.740 0.003 0.000 0.198 226 N C 1.844 177.318 175.510 -0.061 0.000 1.030 226 N CA 1.234 54.245 53.050 -0.064 0.000 0.870 226 N CB -0.115 38.336 38.487 -0.060 0.000 1.045 226 N HN 0.203 nan 8.380 nan 0.000 0.434 227 R N 0.897 121.361 120.500 -0.060 0.000 2.097 227 R HA -0.165 4.177 4.340 0.003 0.000 0.236 227 R C 2.292 178.561 176.300 -0.052 0.000 1.135 227 R CA 1.684 57.751 56.100 -0.054 0.000 0.934 227 R CB -0.491 29.779 30.300 -0.050 0.000 0.846 227 R HN 0.249 nan 8.270 nan 0.000 0.431 228 A N 0.439 123.228 122.820 -0.051 0.000 1.940 228 A HA -0.244 4.078 4.320 0.003 0.000 0.221 228 A C 2.172 179.728 177.584 -0.047 0.000 1.190 228 A CA 1.948 53.958 52.037 -0.044 0.000 0.647 228 A CB -0.751 18.224 19.000 -0.042 0.000 0.821 228 A HN 0.379 nan 8.150 nan 0.000 0.457 229 L N -0.398 120.790 121.223 -0.058 0.000 2.109 229 L HA -0.130 4.212 4.340 0.003 0.000 0.207 229 L C 2.237 179.051 176.870 -0.094 0.000 1.086 229 L CA 1.176 55.972 54.840 -0.074 0.000 0.760 229 L CB -0.400 41.614 42.059 -0.075 0.000 0.910 229 L HN 0.372 nan 8.230 nan 0.000 0.437 230 N N -0.510 118.141 118.700 -0.082 0.000 2.270 230 N HA -0.157 4.585 4.740 0.003 0.000 0.181 230 N C 1.773 177.239 175.510 -0.073 0.000 1.016 230 N CA 0.939 53.938 53.050 -0.086 0.000 0.870 230 N CB -0.118 38.329 38.487 -0.067 0.000 0.979 230 N HN 0.498 nan 8.380 nan 0.000 0.431 231 Q N 0.417 120.183 119.800 -0.057 0.000 2.084 231 Q HA -0.106 4.236 4.340 0.003 0.000 0.202 231 Q C 2.034 178.006 176.000 -0.047 0.000 0.978 231 Q CA 0.783 56.560 55.803 -0.043 0.000 0.844 231 Q CB -0.201 28.517 28.738 -0.034 0.000 0.898 231 Q HN 0.194 nan 8.270 nan 0.000 0.426 232 L N 1.042 122.230 121.223 -0.059 0.000 1.970 232 L HA -0.197 4.145 4.340 0.003 0.000 0.212 232 L C 2.080 178.901 176.870 -0.082 0.000 1.071 232 L CA 1.667 56.471 54.840 -0.061 0.000 0.751 232 L CB -0.564 41.455 42.059 -0.068 0.000 0.889 232 L HN 0.158 nan 8.230 nan 0.000 0.432 233 I N -0.404 120.066 120.570 -0.167 0.000 2.127 233 I HA -0.279 3.893 4.170 0.003 0.000 0.241 233 I C 2.502 178.578 176.117 -0.067 0.000 1.075 233 I CA 1.672 62.801 61.300 -0.285 0.000 1.334 233 I CB -1.124 36.636 38.000 -0.400 0.000 1.040 233 I HN 0.439 nan 8.210 nan 0.000 0.405 234 G N 0.167 108.941 108.800 -0.043 0.000 2.440 234 G HA2 -0.225 3.737 3.960 0.003 0.000 0.218 234 G HA3 -0.225 3.737 3.960 0.003 0.000 0.218 234 G C 1.760 176.663 174.900 0.005 0.000 1.154 234 G CA 0.842 45.946 45.100 0.007 0.000 0.767 234 G HN 0.527 nan 8.290 nan 0.000 0.552 235 G N 0.131 108.927 108.800 -0.006 0.000 2.475 235 G HA2 -0.156 3.806 3.960 0.003 0.000 0.220 235 G HA3 -0.156 3.806 3.960 0.003 0.000 0.220 235 G C 1.691 176.595 174.900 0.006 0.000 1.125 235 G CA 1.370 46.464 45.100 -0.010 0.000 0.755 235 G HN 0.374 nan 8.290 nan 0.000 0.565 236 V N 0.991 120.947 119.914 0.070 0.000 2.374 236 V HA -0.102 4.020 4.120 0.003 0.000 0.241 236 V C 3.144 179.280 176.094 0.070 0.000 1.034 236 V CA 2.063 64.418 62.300 0.092 0.000 1.037 236 V CB -0.165 31.803 31.823 0.242 0.000 0.682 236 V HN 0.589 nan 8.190 nan 0.000 0.463 237 S N 0.465 116.269 115.700 0.174 0.000 2.370 237 S HA -0.038 4.434 4.470 0.003 0.000 0.226 237 S C 1.839 176.389 174.600 -0.084 0.000 1.033 237 S CA 2.277 60.564 58.200 0.145 0.000 1.011 237 S CB -0.107 63.260 63.200 0.278 0.000 0.852 237 S HN 1.346 nan 8.310 nan 0.000 0.457 238 G N -0.341 108.354 108.800 -0.176 0.000 2.232 238 G HA2 -0.169 3.793 3.960 0.003 0.000 0.226 238 G HA3 -0.169 3.793 3.960 0.003 0.000 0.226 238 G C -0.072 174.493 174.900 -0.558 0.000 0.996 238 G CA 0.133 44.977 45.100 -0.428 0.000 0.626 238 G HN 0.531 nan 8.290 nan 0.000 0.509 239 F N 2.175 122.134 119.950 0.015 0.000 2.443 239 F HA 0.598 5.127 4.527 0.004 0.000 0.335 239 F C 0.514 176.311 175.800 -0.005 0.000 1.104 239 F CA -0.998 57.004 58.000 0.004 0.000 1.013 239 F CB 1.438 40.443 39.000 0.007 0.000 1.136 239 F HN 0.338 nan 8.300 nan 0.000 0.470 240 E N 0.224 120.516 120.200 0.153 0.000 2.266 240 E HA 0.532 4.884 4.350 0.003 0.000 0.277 240 E C -0.801 175.827 176.600 0.046 0.000 1.018 240 E CA -0.667 55.773 56.400 0.067 0.000 0.840 240 E CB 1.852 31.569 29.700 0.028 0.000 1.082 240 E HN 0.535 nan 8.360 nan 0.000 0.395 241 T N 0.765 115.324 114.554 0.008 0.000 2.916 241 T HA 0.201 4.553 4.350 0.003 0.000 0.292 241 T C -0.817 173.857 174.700 -0.044 0.000 1.055 241 T CA -0.726 61.361 62.100 -0.023 0.000 1.009 241 T CB 1.624 70.475 68.868 -0.029 0.000 1.118 241 T HN 0.554 nan 8.240 nan 0.000 0.497 242 D N 2.460 122.826 120.400 -0.058 0.000 2.501 242 D HA 0.158 4.800 4.640 0.003 0.000 0.224 242 D C 1.688 177.956 176.300 -0.054 0.000 1.202 242 D CA -0.005 53.962 54.000 -0.055 0.000 0.829 242 D CB 0.318 41.087 40.800 -0.052 0.000 1.023 242 D HN 0.282 nan 8.370 nan 0.000 0.499 243 V N -0.220 119.659 119.914 -0.058 0.000 2.282 243 V HA -0.128 3.994 4.120 0.003 0.000 0.249 243 V C 0.819 176.891 176.094 -0.038 0.000 1.057 243 V CA 1.229 63.501 62.300 -0.047 0.000 1.032 243 V CB 0.144 31.934 31.823 -0.053 0.000 0.645 243 V HN -0.020 nan 8.190 nan 0.000 0.447 244 V N 2.170 122.052 119.914 -0.053 0.000 2.508 244 V HA 0.207 4.329 4.120 0.003 0.000 0.281 244 V C 0.834 176.909 176.094 -0.032 0.000 1.041 244 V CA 0.224 62.498 62.300 -0.044 0.000 1.016 244 V CB 1.097 32.882 31.823 -0.063 0.000 0.984 244 V HN 0.435 nan 8.190 nan 0.000 0.478 245 K N 2.374 122.767 120.400 -0.013 0.000 2.520 245 K HA 0.158 4.480 4.320 0.003 0.000 0.206 245 K C 0.708 177.312 176.600 0.007 0.000 1.122 245 K CA 0.272 56.555 56.287 -0.007 0.000 1.045 245 K CB 1.254 33.758 32.500 0.005 0.000 0.932 245 K HN 0.824 nan 8.250 nan 0.000 0.571 246 T N -2.719 111.839 114.554 0.007 0.000 3.584 246 T HA 0.396 4.748 4.350 0.003 0.000 0.259 246 T C 1.252 175.948 174.700 -0.007 0.000 1.009 246 T CA 0.038 62.150 62.100 0.020 0.000 1.103 246 T CB 0.775 69.671 68.868 0.046 0.000 1.099 246 T HN -0.022 nan 8.240 nan 0.000 0.539 247 A N 2.461 125.266 122.820 -0.025 0.000 1.865 247 A HA -0.019 4.303 4.320 0.003 0.000 0.217 247 A C 1.219 178.779 177.584 -0.039 0.000 1.191 247 A CA 0.920 52.933 52.037 -0.040 0.000 0.623 247 A CB -0.403 18.568 19.000 -0.049 0.000 0.826 247 A HN 0.657 nan 8.150 nan 0.000 0.444 248 N N -0.261 118.427 118.700 -0.020 0.000 2.479 248 N HA 0.516 5.258 4.740 0.003 0.000 0.285 248 N C -0.738 174.783 175.510 0.019 0.000 1.075 248 N CA 0.731 53.784 53.050 0.004 0.000 0.967 248 N CB 1.506 40.021 38.487 0.048 0.000 1.137 248 N HN 0.409 nan 8.380 nan 0.000 0.472 249 A N 0.698 123.509 122.820 -0.015 0.000 2.893 249 A HA 0.441 4.763 4.320 0.003 0.000 0.298 249 A C 1.047 178.656 177.584 0.041 0.000 1.227 249 A CA -0.502 51.548 52.037 0.022 0.000 0.845 249 A CB -0.204 18.808 19.000 0.020 0.000 1.430 249 A HN 0.662 nan 8.150 nan 0.000 0.493 250 G N 0.448 109.292 108.800 0.075 0.000 2.476 250 G HA2 -0.099 3.864 3.960 0.003 0.000 0.218 250 G HA3 -0.099 3.864 3.960 0.003 0.000 0.218 250 G C 0.426 175.468 174.900 0.238 0.000 1.164 250 G CA 1.014 46.182 45.100 0.114 0.000 0.768 250 G HN 0.596 nan 8.290 nan 0.000 0.560 251 E N 1.404 121.694 120.200 0.150 0.000 1.963 251 E HA 0.352 4.704 4.350 0.003 0.000 0.274 251 E C -0.046 176.762 176.600 0.346 0.000 1.061 251 E CA -0.267 56.234 56.400 0.169 0.000 0.847 251 E CB 0.248 29.771 29.700 -0.295 0.000 1.083 251 E HN 0.721 nan 8.360 nan 0.000 0.402 252 H N 0.234 119.405 119.070 0.168 0.000 3.008 252 H HA 0.857 5.415 4.556 0.003 0.000 0.354 252 H C -1.421 173.791 175.328 -0.193 0.000 1.252 252 H CA -1.414 54.651 56.048 0.029 0.000 1.117 252 H CB 1.063 30.853 29.762 0.047 0.000 1.857 252 H HN 0.280 nan 8.280 nan 0.000 0.547 253 A N 2.438 124.987 122.820 -0.451 0.000 2.515 253 A HA 0.729 5.051 4.320 0.003 0.000 0.296 253 A C -0.594 177.052 177.584 0.104 0.000 1.094 253 A CA -0.704 51.086 52.037 -0.412 0.000 0.718 253 A CB 2.031 20.505 19.000 -0.877 0.000 1.307 253 A HN 0.941 nan 8.150 nan 0.000 0.408 254 M N -0.028 119.763 119.600 0.318 0.000 2.578 254 M HA 0.625 5.107 4.480 0.003 0.000 0.276 254 M C -0.369 176.129 176.300 0.329 0.000 1.245 254 M CA -0.475 55.095 55.300 0.449 0.000 0.871 254 M CB 1.873 34.676 32.600 0.339 0.000 1.722 254 M HN 0.933 nan 8.290 nan 0.000 0.473 255 S N 1.054 116.918 115.700 0.273 0.000 2.572 255 S HA 0.216 4.688 4.470 0.003 0.000 0.279 255 S C 0.680 175.288 174.600 0.012 0.000 1.341 255 S CA -0.689 57.507 58.200 -0.006 0.000 1.043 255 S CB 1.269 64.472 63.200 0.005 0.000 0.887 255 S HN 0.811 nan 8.310 nan 0.000 0.516 256 L N 3.742 124.892 121.223 -0.122 0.000 2.046 256 L HA 0.121 4.463 4.340 0.003 0.000 0.208 256 L C 2.503 179.386 176.870 0.023 0.000 1.077 256 L CA 2.340 57.150 54.840 -0.051 0.000 0.747 256 L CB -1.344 40.645 42.059 -0.116 0.000 0.896 256 L HN 1.000 nan 8.230 nan 0.000 0.432 257 G N -0.304 108.511 108.800 0.025 0.000 2.503 257 G HA2 -0.337 3.626 3.960 0.003 0.000 0.221 257 G HA3 -0.337 3.626 3.960 0.003 0.000 0.221 257 G C 1.542 176.597 174.900 0.258 0.000 1.131 257 G CA 1.218 46.421 45.100 0.173 0.000 0.756 257 G HN 0.400 nan 8.290 nan 0.000 0.572 258 L N 0.938 122.337 121.223 0.293 0.000 2.179 258 L HA 0.380 4.723 4.340 0.003 0.000 0.208 258 L C 2.927 179.902 176.870 0.176 0.000 1.096 258 L CA 1.818 56.806 54.840 0.247 0.000 0.779 258 L CB -0.666 41.585 42.059 0.320 0.000 0.922 258 L HN 0.209 nan 8.230 nan 0.000 0.443 259 A N -0.607 122.308 122.820 0.159 0.000 1.929 259 A HA -0.064 4.258 4.320 0.003 0.000 0.216 259 A C 2.141 179.783 177.584 0.097 0.000 1.176 259 A CA 1.375 53.497 52.037 0.141 0.000 0.628 259 A CB -0.777 18.316 19.000 0.155 0.000 0.816 259 A HN 0.455 nan 8.150 nan 0.000 0.444 260 L N -1.109 120.158 121.223 0.073 0.000 2.450 260 L HA -0.104 4.238 4.340 0.003 0.000 0.224 260 L C 2.567 179.473 176.870 0.060 0.000 1.149 260 L CA 0.846 55.713 54.840 0.044 0.000 0.816 260 L CB -0.318 41.757 42.059 0.027 0.000 0.932 260 L HN 0.338 nan 8.230 nan 0.000 0.449 261 R N -1.106 119.442 120.500 0.080 0.000 2.237 261 R HA 0.134 4.476 4.340 0.003 0.000 0.195 261 R C -0.143 176.205 176.300 0.081 0.000 0.956 261 R CA -0.151 55.998 56.100 0.082 0.000 1.029 261 R CB 0.410 30.759 30.300 0.082 0.000 0.972 261 R HN 0.063 nan 8.270 nan 0.000 0.493 262 L N 2.723 123.998 121.223 0.086 0.000 2.292 262 L HA 0.316 4.658 4.340 0.003 0.000 0.284 262 L C -2.114 174.797 176.870 0.069 0.000 1.065 262 L CA -2.604 52.276 54.840 0.067 0.000 0.806 262 L CB 1.091 43.205 42.059 0.092 0.000 1.175 262 L HN -0.100 nan 8.230 nan 0.000 0.431 263 P HA 0.244 nan 4.420 nan 0.000 0.272 263 P C -1.288 176.062 177.300 0.084 0.000 1.223 263 P CA -0.308 62.834 63.100 0.071 0.000 0.784 263 P CB 0.856 32.571 31.700 0.025 0.000 0.923 264 L N 1.160 122.465 121.223 0.137 0.000 2.385 264 L HA 0.662 5.004 4.340 0.003 0.000 0.273 264 L C 0.623 177.583 176.870 0.151 0.000 0.990 264 L CA -0.857 54.062 54.840 0.131 0.000 0.821 264 L CB 1.652 43.795 42.059 0.140 0.000 1.279 264 L HN 0.354 nan 8.230 nan 0.000 0.412 265 A N 1.446 124.307 122.820 0.068 0.000 2.250 265 A HA 0.560 4.883 4.320 0.003 0.000 0.283 265 A C 1.057 178.675 177.584 0.057 0.000 1.206 265 A CA 0.238 52.288 52.037 0.021 0.000 0.840 265 A CB 0.996 19.996 19.000 -0.000 0.000 1.220 265 A HN 0.689 nan 8.150 nan 0.000 0.505 266 S N -2.201 113.508 115.700 0.015 0.000 2.499 266 S HA 0.302 4.774 4.470 0.003 0.000 0.225 266 S C 1.120 175.721 174.600 0.003 0.000 1.050 266 S CA 0.975 59.206 58.200 0.052 0.000 0.928 266 S CB -0.247 62.963 63.200 0.017 0.000 0.803 266 S HN 1.100 nan 8.310 nan 0.000 0.506 267 G N -0.409 108.379 108.800 -0.021 0.000 3.434 267 G HA2 0.296 4.258 3.960 0.003 0.000 0.197 267 G HA3 0.296 4.258 3.960 0.003 0.000 0.197 267 G C -0.263 174.547 174.900 -0.151 0.000 1.559 267 G CA -0.187 44.867 45.100 -0.077 0.000 0.852 267 G HN 0.360 nan 8.290 nan 0.000 0.682 268 Y N 1.483 121.771 120.300 -0.020 0.000 2.465 268 Y HA 0.404 4.956 4.550 0.003 0.000 0.311 268 Y C 2.279 178.164 175.900 -0.023 0.000 1.204 268 Y CA 0.245 58.331 58.100 -0.024 0.000 1.272 268 Y CB 0.242 38.693 38.460 -0.016 0.000 1.083 268 Y HN 0.320 nan 8.280 nan 0.000 0.508 269 A N -1.100 121.772 122.820 0.086 0.000 2.147 269 A HA 0.022 4.344 4.320 0.003 0.000 0.211 269 A C 2.207 179.798 177.584 0.012 0.000 1.160 269 A CA 0.701 52.768 52.037 0.049 0.000 0.781 269 A CB -0.639 18.386 19.000 0.042 0.000 0.842 269 A HN 0.303 nan 8.150 nan 0.000 0.475 270 V N 0.561 120.469 119.914 -0.009 0.000 2.219 270 V HA -0.349 3.773 4.120 0.003 0.000 0.248 270 V C 2.224 178.275 176.094 -0.072 0.000 1.053 270 V CA 3.132 65.411 62.300 -0.035 0.000 1.009 270 V CB -0.568 31.221 31.823 -0.057 0.000 0.636 270 V HN 0.703 nan 8.190 nan 0.000 0.445 271 E N 0.422 120.556 120.200 -0.110 0.000 2.058 271 E HA -0.133 4.219 4.350 0.003 0.000 0.194 271 E C -0.126 176.403 176.600 -0.117 0.000 0.997 271 E CA 2.166 58.450 56.400 -0.194 0.000 0.801 271 E CB -1.104 28.468 29.700 -0.213 0.000 0.746 271 E HN 0.645 nan 8.360 nan 0.000 0.450 272 P HA -0.159 nan 4.420 nan 0.000 0.219 272 P C 1.247 178.531 177.300 -0.027 0.000 1.150 272 P CA 1.298 64.375 63.100 -0.039 0.000 0.814 272 P CB 0.163 31.851 31.700 -0.020 0.000 0.787 273 Q N 1.059 120.849 119.800 -0.017 0.000 2.167 273 Q HA -0.170 4.172 4.340 0.003 0.000 0.202 273 Q C 2.089 178.086 176.000 -0.004 0.000 0.970 273 Q CA 1.609 57.410 55.803 -0.004 0.000 0.855 273 Q CB -0.711 28.029 28.738 0.004 0.000 0.911 273 Q HN 0.276 nan 8.270 nan 0.000 0.438 274 E N -0.047 120.146 120.200 -0.011 0.000 2.070 274 E HA -0.224 4.128 4.350 0.003 0.000 0.197 274 E C 1.990 178.599 176.600 0.014 0.000 1.004 274 E CA 1.580 57.986 56.400 0.010 0.000 0.805 274 E CB -0.292 29.411 29.700 0.005 0.000 0.744 274 E HN 0.386 nan 8.360 nan 0.000 0.451 275 L N 0.521 121.741 121.223 -0.006 0.000 2.017 275 L HA -0.193 4.149 4.340 0.003 0.000 0.208 275 L C 2.530 179.389 176.870 -0.017 0.000 1.073 275 L CA 0.842 55.675 54.840 -0.012 0.000 0.745 275 L CB -0.447 41.590 42.059 -0.038 0.000 0.894 275 L HN 0.063 nan 8.230 nan 0.000 0.432 276 V N -1.057 118.846 119.914 -0.018 0.000 2.407 276 V HA -0.252 3.870 4.120 0.003 0.000 0.248 276 V C 2.545 178.639 176.094 0.000 0.000 1.055 276 V CA 1.916 64.209 62.300 -0.011 0.000 1.049 276 V CB -0.325 31.497 31.823 -0.000 0.000 0.662 276 V HN 0.367 nan 8.190 nan 0.000 0.455 277 S N -0.038 115.659 115.700 -0.005 0.000 2.368 277 S HA -0.070 4.402 4.470 0.003 0.000 0.224 277 S C 1.917 176.476 174.600 -0.069 0.000 1.029 277 S CA 1.304 59.487 58.200 -0.028 0.000 0.988 277 S CB -0.313 62.874 63.200 -0.022 0.000 0.838 277 S HN 0.455 nan 8.310 nan 0.000 0.462 278 L N 1.265 122.478 121.223 -0.016 0.000 2.042 278 L HA -0.125 4.217 4.340 0.003 0.000 0.210 278 L C 2.225 179.127 176.870 0.054 0.000 1.076 278 L CA 1.065 55.921 54.840 0.026 0.000 0.749 278 L CB -0.574 41.558 42.059 0.122 0.000 0.893 278 L HN 0.310 nan 8.230 nan 0.000 0.432 279 L N -0.795 120.478 121.223 0.084 0.000 2.005 279 L HA -0.206 4.136 4.340 0.003 0.000 0.207 279 L C 2.464 179.412 176.870 0.129 0.000 1.072 279 L CA 1.485 56.461 54.840 0.226 0.000 0.744 279 L CB -0.714 41.440 42.059 0.158 0.000 0.895 279 L HN 0.298 nan 8.230 nan 0.000 0.433 280 E N 0.177 120.403 120.200 0.043 0.000 2.153 280 E HA -0.196 4.156 4.350 0.003 0.000 0.194 280 E C 2.352 178.977 176.600 0.043 0.000 0.988 280 E CA 1.016 57.445 56.400 0.048 0.000 0.811 280 E CB 0.012 29.792 29.700 0.132 0.000 0.746 280 E HN 0.452 nan 8.360 nan 0.000 0.466 281 L N -0.917 120.221 121.223 -0.142 0.000 2.168 281 L HA -0.071 4.271 4.340 0.003 0.000 0.203 281 L C 1.127 177.826 176.870 -0.285 0.000 1.078 281 L CA 0.731 55.340 54.840 -0.385 0.000 0.780 281 L CB 0.202 41.669 42.059 -0.987 0.000 0.939 281 L HN 0.194 nan 8.230 nan 0.000 0.451 282 Y N -1.765 118.567 120.300 0.054 0.000 2.626 282 Y HA 0.312 4.864 4.550 0.003 0.000 0.248 282 Y C 1.836 177.734 175.900 -0.003 0.000 1.147 282 Y CA -0.628 57.487 58.100 0.026 0.000 1.219 282 Y CB -0.383 38.097 38.460 0.033 0.000 1.279 282 Y HN -0.080 nan 8.280 nan 0.000 0.541 283 G N -0.069 108.765 108.800 0.057 0.000 2.956 283 G HA2 0.247 4.209 3.960 0.003 0.000 0.207 283 G HA3 0.247 4.209 3.960 0.003 0.000 0.207 283 G C 1.553 176.221 174.900 -0.386 0.000 1.162 283 G CA 0.345 45.297 45.100 -0.245 0.000 0.796 283 G HN 0.545 nan 8.290 nan 0.000 0.527 284 G N -0.800 107.898 108.800 -0.170 0.000 2.258 284 G HA2 -0.312 3.650 3.960 0.003 0.000 0.274 284 G HA3 -0.312 3.650 3.960 0.003 0.000 0.274 284 G C 0.991 175.769 174.900 -0.203 0.000 1.021 284 G CA 0.630 45.645 45.100 -0.142 0.000 0.798 284 G HN 0.488 nan 8.290 nan 0.000 0.507 285 V N -0.898 118.829 119.914 -0.311 0.000 2.436 285 V HA 0.324 4.446 4.120 0.003 0.000 0.240 285 V C 1.413 177.388 176.094 -0.199 0.000 1.040 285 V CA 1.142 63.221 62.300 -0.368 0.000 1.052 285 V CB -0.405 31.021 31.823 -0.662 0.000 0.707 285 V HN 0.240 nan 8.190 nan 0.000 0.469 286 F N 1.627 121.551 119.950 -0.043 0.000 2.371 286 F HA 0.499 5.029 4.527 0.004 0.000 0.329 286 F C -1.954 173.835 175.800 -0.019 0.000 1.107 286 F CA -3.841 54.141 58.000 -0.031 0.000 1.137 286 F CB -0.674 38.306 39.000 -0.033 0.000 1.214 286 F HN 0.003 nan 8.300 nan 0.000 0.536 287 P HA 0.168 nan 4.420 nan 0.000 0.271 287 P C -0.834 176.530 177.300 0.107 0.000 1.220 287 P CA -0.149 63.013 63.100 0.105 0.000 0.768 287 P CB 0.904 32.647 31.700 0.071 0.000 0.848 288 L N 3.927 125.208 121.223 0.098 0.000 2.290 288 L HA 0.131 4.473 4.340 0.003 0.000 0.284 288 L C 1.698 178.625 176.870 0.095 0.000 1.078 288 L CA 0.325 55.240 54.840 0.126 0.000 0.815 288 L CB 0.641 42.781 42.059 0.134 0.000 1.162 288 L HN 0.325 nan 8.230 nan 0.000 0.435 289 E N 0.763 121.025 120.200 0.103 0.000 2.057 289 E HA -0.033 4.320 4.350 0.003 0.000 0.190 289 E C 0.091 176.728 176.600 0.061 0.000 0.969 289 E CA 0.432 56.873 56.400 0.070 0.000 0.812 289 E CB 0.005 29.741 29.700 0.060 0.000 0.777 289 E HN 0.548 nan 8.360 nan 0.000 0.455 290 D N 1.768 122.211 120.400 0.072 0.000 2.426 290 D HA -0.069 4.573 4.640 0.003 0.000 0.261 290 D C 0.623 176.934 176.300 0.019 0.000 1.245 290 D CA 0.358 54.377 54.000 0.032 0.000 0.917 290 D CB 0.688 41.480 40.800 -0.012 0.000 1.123 290 D HN 0.044 nan 8.370 nan 0.000 0.508 291 E N 2.181 122.404 120.200 0.039 0.000 2.150 291 E HA -0.134 4.218 4.350 0.003 0.000 0.193 291 E C 1.514 178.163 176.600 0.083 0.000 0.985 291 E CA 0.705 57.134 56.400 0.047 0.000 0.814 291 E CB 0.330 30.058 29.700 0.047 0.000 0.752 291 E HN 0.466 nan 8.360 nan 0.000 0.466 292 E N -0.135 120.140 120.200 0.126 0.000 2.106 292 E HA -0.126 4.226 4.350 0.003 0.000 0.192 292 E C 2.110 178.945 176.600 0.392 0.000 0.984 292 E CA 0.800 57.382 56.400 0.303 0.000 0.806 292 E CB 0.080 29.996 29.700 0.360 0.000 0.750 292 E HN 0.161 nan 8.360 nan 0.000 0.458 293 V N 1.670 121.588 119.914 0.007 0.000 2.427 293 V HA -0.202 3.920 4.120 0.003 0.000 0.248 293 V C 2.528 178.570 176.094 -0.087 0.000 1.051 293 V CA 0.990 63.139 62.300 -0.252 0.000 1.048 293 V CB -0.417 30.878 31.823 -0.880 0.000 0.666 293 V HN 0.223 nan 8.190 nan 0.000 0.456 294 L N 0.429 121.626 121.223 -0.044 0.000 2.079 294 L HA -0.256 4.086 4.340 0.003 0.000 0.210 294 L C 2.665 179.544 176.870 0.015 0.000 1.081 294 L CA 2.154 56.989 54.840 -0.008 0.000 0.752 294 L CB -0.150 41.915 42.059 0.009 0.000 0.896 294 L HN 0.572 nan 8.230 nan 0.000 0.433 295 Q N -3.184 116.637 119.800 0.034 0.000 2.352 295 Q HA -0.036 4.306 4.340 0.003 0.000 0.212 295 Q C 1.433 177.360 176.000 -0.123 0.000 0.888 295 Q CA 0.205 55.978 55.803 -0.051 0.000 0.934 295 Q CB 0.084 28.761 28.738 -0.103 0.000 1.093 295 Q HN 0.570 nan 8.270 nan 0.000 0.523 296 H N 0.775 119.912 119.070 0.110 0.000 2.582 296 H HA 0.225 4.783 4.556 0.003 0.000 0.269 296 H C 0.980 176.386 175.328 0.130 0.000 0.962 296 H CA 0.915 57.034 56.048 0.118 0.000 1.230 296 H CB 0.834 30.672 29.762 0.126 0.000 1.445 296 H HN 0.393 nan 8.280 nan 0.000 0.528 297 G N 0.930 109.864 108.800 0.223 0.000 2.877 297 G HA2 -0.249 3.713 3.960 0.003 0.000 0.279 297 G HA3 -0.249 3.713 3.960 0.003 0.000 0.279 297 G C -0.566 174.458 174.900 0.207 0.000 1.431 297 G CA -0.090 45.096 45.100 0.143 0.000 0.883 297 G HN 0.219 nan 8.290 nan 0.000 0.547 298 V N 0.419 120.418 119.914 0.140 0.000 2.540 298 V HA 0.610 4.732 4.120 0.003 0.000 0.302 298 V C 0.174 176.363 176.094 0.158 0.000 1.035 298 V CA -0.590 61.825 62.300 0.192 0.000 0.873 298 V CB 1.792 33.714 31.823 0.166 0.000 0.992 298 V HN 0.771 nan 8.190 nan 0.000 0.428 299 E N 3.900 124.228 120.200 0.213 0.000 2.151 299 E HA 0.590 4.942 4.350 0.003 0.000 0.275 299 E C -1.175 175.533 176.600 0.179 0.000 0.936 299 E CA -0.471 56.014 56.400 0.143 0.000 0.777 299 E CB 2.159 32.032 29.700 0.288 0.000 1.108 299 E HN 0.555 nan 8.360 nan 0.000 0.401 300 I N 3.693 124.273 120.570 0.017 0.000 2.354 300 I HA 0.306 4.478 4.170 0.003 0.000 0.292 300 I C -0.709 175.438 176.117 0.051 0.000 0.989 300 I CA -0.547 60.818 61.300 0.109 0.000 1.188 300 I CB 0.749 38.791 38.000 0.069 0.000 1.342 300 I HN 0.370 nan 8.210 nan 0.000 0.457 301 F N 4.112 124.173 119.950 0.184 0.000 2.443 301 F HA 0.441 4.969 4.527 0.002 0.000 0.335 301 F C 0.142 176.007 175.800 0.108 0.000 1.104 301 F CA -0.457 57.639 58.000 0.160 0.000 1.013 301 F CB 1.520 40.557 39.000 0.062 0.000 1.136 301 F HN 0.345 nan 8.300 nan 0.000 0.470 302 Q N 4.425 124.386 119.800 0.269 0.000 2.381 302 Q HA 0.497 4.839 4.340 0.003 0.000 0.263 302 Q C -1.172 174.938 176.000 0.183 0.000 1.030 302 Q CA -0.430 55.487 55.803 0.189 0.000 0.772 302 Q CB 2.203 31.015 28.738 0.124 0.000 1.232 302 Q HN 0.549 nan 8.270 nan 0.000 0.476 303 I N 1.858 122.534 120.570 0.177 0.000 2.354 303 I HA 0.166 4.338 4.170 0.003 0.000 0.292 303 I C 0.059 176.264 176.117 0.148 0.000 0.989 303 I CA -0.346 61.042 61.300 0.147 0.000 1.188 303 I CB 1.478 39.548 38.000 0.117 0.000 1.342 303 I HN 0.508 nan 8.210 nan 0.000 0.457 304 E N 4.894 125.174 120.200 0.132 0.000 2.174 304 E HA 0.301 4.653 4.350 0.003 0.000 0.282 304 E C -0.795 175.908 176.600 0.172 0.000 0.992 304 E CA -0.446 56.043 56.400 0.148 0.000 0.803 304 E CB 1.062 30.823 29.700 0.102 0.000 1.090 304 E HN 0.497 nan 8.360 nan 0.000 0.396 305 T N 3.725 118.430 114.554 0.251 0.000 2.913 305 T HA 0.203 4.555 4.350 0.003 0.000 0.287 305 T C 1.134 175.992 174.700 0.262 0.000 1.008 305 T CA -0.594 61.660 62.100 0.257 0.000 1.067 305 T CB 0.974 70.046 68.868 0.339 0.000 0.996 305 T HN 0.429 nan 8.240 nan 0.000 0.513 306 R N 1.704 122.305 120.500 0.169 0.000 2.119 306 R HA 0.110 4.452 4.340 0.003 0.000 0.222 306 R C 0.316 176.681 176.300 0.108 0.000 1.088 306 R CA 0.571 56.757 56.100 0.143 0.000 0.984 306 R CB -0.085 30.269 30.300 0.090 0.000 0.884 306 R HN 0.528 nan 8.270 nan 0.000 0.447 307 N N 1.976 120.691 118.700 0.025 0.000 2.472 307 N HA 0.198 4.940 4.740 0.003 0.000 0.277 307 N C -2.466 172.834 175.510 -0.348 0.000 1.081 307 N CA -1.414 51.552 53.050 -0.140 0.000 0.973 307 N CB 1.134 39.508 38.487 -0.188 0.000 1.105 307 N HN -0.092 nan 8.380 nan 0.000 0.470 308 P HA -0.005 nan 4.420 nan 0.000 0.266 308 P C -0.854 175.826 177.300 -1.034 0.000 1.193 308 P CA -0.031 62.258 63.100 -1.352 0.000 0.770 308 P CB 0.509 31.649 31.700 -0.933 0.000 0.836 309 A N 3.093 125.250 122.820 -1.105 0.000 2.289 309 A HA 0.522 4.844 4.320 0.003 0.000 0.298 309 A C -0.895 176.572 177.584 -0.195 0.000 1.208 309 A CA -0.127 51.738 52.037 -0.287 0.000 0.845 309 A CB -0.430 18.658 19.000 0.146 0.000 1.125 309 A HN 0.431 nan 8.150 nan 0.000 0.517 310 L N 4.228 125.378 121.223 -0.122 0.000 2.372 310 L HA 0.436 4.778 4.340 0.003 0.000 0.274 310 L C -0.184 176.756 176.870 0.118 0.000 0.988 310 L CA 0.122 55.020 54.840 0.096 0.000 0.833 310 L CB 1.393 43.514 42.059 0.103 0.000 1.236 310 L HN 0.799 nan 8.230 nan 0.000 0.410 311 H N 1.435 120.693 119.070 0.312 0.000 2.737 311 H HA 0.388 4.946 4.556 0.003 0.000 0.358 311 H C -0.966 174.484 175.328 0.203 0.000 1.187 311 H CA -0.814 55.332 56.048 0.162 0.000 1.221 311 H CB 2.492 32.313 29.762 0.098 0.000 1.799 311 H HN 0.460 nan 8.280 nan 0.000 0.568 312 E N 1.716 121.922 120.200 0.010 0.000 2.167 312 E HA 0.120 4.473 4.350 0.003 0.000 0.284 312 E C -0.873 175.808 176.600 0.134 0.000 1.016 312 E CA -0.703 55.732 56.400 0.060 0.000 0.817 312 E CB 0.468 30.052 29.700 -0.194 0.000 1.080 312 E HN 0.447 nan 8.360 nan 0.000 0.397 313 N N 2.965 121.773 118.700 0.181 0.000 2.335 313 N HA 0.401 5.143 4.740 0.003 0.000 0.304 313 N C -0.287 175.287 175.510 0.107 0.000 1.135 313 N CA -0.412 52.709 53.050 0.118 0.000 0.817 313 N CB 1.815 40.342 38.487 0.066 0.000 1.294 313 N HN 0.434 nan 8.380 nan 0.000 0.497 314 K N -0.927 119.525 120.400 0.086 0.000 2.972 314 K HA 0.495 4.817 4.320 0.003 0.000 0.187 314 K C 0.150 176.781 176.600 0.051 0.000 1.122 314 K CA -0.113 56.217 56.287 0.072 0.000 1.080 314 K CB 0.224 32.768 32.500 0.072 0.000 0.720 314 K HN 0.924 nan 8.250 nan 0.000 0.429 315 G N 1.151 109.965 108.800 0.023 0.000 2.667 315 G HA2 0.261 4.223 3.960 0.003 0.000 0.244 315 G HA3 0.261 4.223 3.960 0.003 0.000 0.244 315 G C -1.018 173.766 174.900 -0.194 0.000 3.242 315 G CA -0.352 44.712 45.100 -0.059 0.000 0.634 315 G HN 0.067 nan 8.290 nan 0.000 0.410 316 D N 1.154 121.447 120.400 -0.178 0.000 2.491 316 D HA 0.037 4.679 4.640 0.003 0.000 0.228 316 D C 1.451 177.624 176.300 -0.211 0.000 1.183 316 D CA -0.355 53.542 54.000 -0.171 0.000 0.827 316 D CB 0.959 41.691 40.800 -0.114 0.000 0.989 316 D HN 0.492 nan 8.370 nan 0.000 0.494 317 E N 0.395 120.389 120.200 -0.343 0.000 2.333 317 E HA -0.161 4.191 4.350 0.003 0.000 0.198 317 E C 0.804 177.292 176.600 -0.186 0.000 1.007 317 E CA 0.708 56.957 56.400 -0.252 0.000 0.845 317 E CB 0.030 29.582 29.700 -0.246 0.000 0.766 317 E HN 0.602 nan 8.360 nan 0.000 0.507 318 H N -1.129 117.917 119.070 -0.040 0.000 2.563 318 H HA -0.021 4.537 4.556 0.003 0.000 0.272 318 H C 1.676 176.861 175.328 -0.238 0.000 1.005 318 H CA -0.051 55.937 56.048 -0.100 0.000 1.171 318 H CB 0.307 30.064 29.762 -0.009 0.000 1.351 318 H HN 0.089 nan 8.280 nan 0.000 0.602 319 I N 1.048 121.576 120.570 -0.069 0.000 2.193 319 I HA -0.233 3.939 4.170 0.003 0.000 0.240 319 I C 2.677 178.726 176.117 -0.114 0.000 1.084 319 I CA 1.219 62.467 61.300 -0.086 0.000 1.365 319 I CB -0.308 37.672 38.000 -0.034 0.000 1.064 319 I HN 0.249 nan 8.210 nan 0.000 0.410 320 R N 0.487 120.937 120.500 -0.083 0.000 2.105 320 R HA -0.201 4.141 4.340 0.003 0.000 0.239 320 R C 1.646 177.897 176.300 -0.082 0.000 1.135 320 R CA 2.045 58.102 56.100 -0.073 0.000 0.967 320 R CB -0.882 29.388 30.300 -0.049 0.000 0.861 320 R HN 0.325 nan 8.270 nan 0.000 0.442 321 D N 1.380 121.728 120.400 -0.086 0.000 2.144 321 D HA -0.164 4.478 4.640 0.003 0.000 0.199 321 D C 2.127 178.347 176.300 -0.133 0.000 0.984 321 D CA 2.046 56.008 54.000 -0.063 0.000 0.834 321 D CB -0.122 40.690 40.800 0.019 0.000 0.955 321 D HN 0.574 nan 8.370 nan 0.000 0.465 322 M N -0.397 119.011 119.600 -0.319 0.000 2.388 322 M HA 0.064 4.546 4.480 0.003 0.000 0.265 322 M C 2.181 178.390 176.300 -0.151 0.000 1.088 322 M CA 0.626 55.734 55.300 -0.320 0.000 1.134 322 M CB -0.207 32.024 32.600 -0.616 0.000 1.384 322 M HN -0.090 nan 8.290 nan 0.000 0.447 323 L N 1.830 122.967 121.223 -0.145 0.000 1.989 323 L HA -0.159 4.183 4.340 0.003 0.000 0.211 323 L C 2.394 179.222 176.870 -0.071 0.000 1.071 323 L CA 1.815 56.591 54.840 -0.106 0.000 0.749 323 L CB -0.765 41.233 42.059 -0.102 0.000 0.890 323 L HN 0.504 nan 8.230 nan 0.000 0.431 324 L N 0.172 121.360 121.223 -0.059 0.000 2.012 324 L HA -0.153 4.189 4.340 0.003 0.000 0.210 324 L C 2.517 179.384 176.870 -0.005 0.000 1.073 324 L CA 2.331 57.151 54.840 -0.034 0.000 0.748 324 L CB -1.166 40.882 42.059 -0.020 0.000 0.891 324 L HN 0.311 nan 8.230 nan 0.000 0.431 325 A N -1.087 121.744 122.820 0.017 0.000 1.883 325 A HA -0.291 4.031 4.320 0.003 0.000 0.217 325 A C 2.555 180.165 177.584 0.044 0.000 1.186 325 A CA 1.892 53.964 52.037 0.057 0.000 0.624 325 A CB -1.673 17.398 19.000 0.118 0.000 0.822 325 A HN 0.751 nan 8.150 nan 0.000 0.444 326 C N -1.027 118.284 119.300 0.018 0.000 2.466 326 C HA 0.044 4.506 4.460 0.003 0.000 0.278 326 C C 2.509 177.499 174.990 0.001 0.000 1.288 326 C CA 1.118 60.139 59.018 0.006 0.000 1.722 326 C CB -1.537 26.191 27.740 -0.019 0.000 2.017 326 C HN 0.474 nan 8.230 nan 0.000 0.488 327 L N 1.886 123.100 121.223 -0.015 0.000 2.131 327 L HA 0.015 4.357 4.340 0.003 0.000 0.210 327 L C 2.885 179.761 176.870 0.011 0.000 1.092 327 L CA 2.039 56.867 54.840 -0.019 0.000 0.759 327 L CB -1.002 41.024 42.059 -0.056 0.000 0.903 327 L HN 0.441 nan 8.230 nan 0.000 0.435 328 A N -1.171 121.668 122.820 0.031 0.000 1.902 328 A HA -0.213 4.109 4.320 0.003 0.000 0.217 328 A C 2.374 180.067 177.584 0.182 0.000 1.181 328 A CA 2.275 54.376 52.037 0.107 0.000 0.623 328 A CB -1.015 18.068 19.000 0.137 0.000 0.818 328 A HN 0.429 nan 8.150 nan 0.000 0.443 329 T N -0.293 114.335 114.554 0.122 0.000 2.652 329 T HA -0.153 4.199 4.350 0.003 0.000 0.267 329 T C 1.879 176.632 174.700 0.089 0.000 1.039 329 T CA 1.783 63.946 62.100 0.105 0.000 1.153 329 T CB -0.543 68.356 68.868 0.052 0.000 0.863 329 T HN 0.155 nan 8.240 nan 0.000 0.428 330 V N 0.275 120.225 119.914 0.059 0.000 2.270 330 V HA -0.137 3.985 4.120 0.003 0.000 0.245 330 V C 2.057 178.173 176.094 0.037 0.000 1.043 330 V CA 1.524 63.844 62.300 0.034 0.000 1.014 330 V CB -0.784 31.048 31.823 0.016 0.000 0.645 330 V HN 0.455 nan 8.190 nan 0.000 0.447 331 Y N 0.905 121.136 120.300 -0.115 0.000 2.139 331 Y HA -0.299 4.253 4.550 0.003 0.000 0.282 331 Y C 2.520 178.277 175.900 -0.237 0.000 1.179 331 Y CA 2.202 60.174 58.100 -0.214 0.000 1.161 331 Y CB -0.308 37.952 38.460 -0.333 0.000 0.970 331 Y HN 0.402 nan 8.280 nan 0.000 0.511 332 H N -1.075 117.974 119.070 -0.036 0.000 2.539 332 H HA 0.183 4.741 4.556 0.004 0.000 0.269 332 H C 0.987 176.272 175.328 -0.071 0.000 0.980 332 H CA 0.631 56.615 56.048 -0.106 0.000 1.152 332 H CB -0.169 29.586 29.762 -0.013 0.000 1.407 332 H HN 0.141 nan 8.280 nan 0.000 0.564 333 S N 1.057 116.784 115.700 0.044 0.000 2.560 333 S HA -0.005 4.467 4.470 0.003 0.000 0.284 333 S C 1.141 175.769 174.600 0.046 0.000 1.327 333 S CA -0.447 57.781 58.200 0.047 0.000 1.055 333 S CB 0.785 64.004 63.200 0.032 0.000 0.868 333 S HN 0.316 nan 8.310 nan 0.000 0.506 334 K N 3.624 124.090 120.400 0.109 0.000 2.574 334 K HA 0.084 4.406 4.320 0.003 0.000 0.193 334 K C 0.729 177.440 176.600 0.187 0.000 1.035 334 K CA 0.728 57.125 56.287 0.183 0.000 0.982 334 K CB -0.196 32.499 32.500 0.325 0.000 0.795 334 K HN 0.569 nan 8.250 nan 0.000 0.491 335 L N -0.323 120.946 121.223 0.077 0.000 2.858 335 L HA 0.253 4.595 4.340 0.003 0.000 0.251 335 L C 0.356 177.227 176.870 0.002 0.000 1.149 335 L CA -0.502 54.346 54.840 0.013 0.000 0.955 335 L CB 0.573 42.625 42.059 -0.012 0.000 1.289 335 L HN -0.043 nan 8.230 nan 0.000 0.542 336 A N 1.371 124.185 122.820 -0.010 0.000 2.451 336 A HA 0.402 4.724 4.320 0.003 0.000 0.266 336 A C 0.732 178.296 177.584 -0.033 0.000 1.119 336 A CA -0.003 52.016 52.037 -0.030 0.000 0.786 336 A CB -0.185 18.779 19.000 -0.059 0.000 1.061 336 A HN 0.303 nan 8.150 nan 0.000 0.503 337 T N 0.656 115.196 114.554 -0.023 0.000 2.904 337 T HA 0.256 4.608 4.350 0.003 0.000 0.290 337 T C 0.912 175.600 174.700 -0.020 0.000 1.018 337 T CA -0.335 61.752 62.100 -0.022 0.000 1.075 337 T CB 0.806 69.661 68.868 -0.021 0.000 0.986 337 T HN 0.623 nan 8.240 nan 0.000 0.523 338 E N 1.667 121.857 120.200 -0.017 0.000 2.055 338 E HA -0.249 4.103 4.350 0.003 0.000 0.209 338 E C 1.926 178.529 176.600 0.005 0.000 1.036 338 E CA 2.189 58.585 56.400 -0.007 0.000 0.849 338 E CB -0.465 29.232 29.700 -0.006 0.000 0.767 338 E HN 0.854 nan 8.360 nan 0.000 0.461 339 E N 0.295 120.493 120.200 -0.003 0.000 2.114 339 E HA -0.173 4.179 4.350 0.003 0.000 0.199 339 E C 2.224 178.825 176.600 0.002 0.000 1.008 339 E CA 1.263 57.661 56.400 -0.003 0.000 0.810 339 E CB -0.392 29.301 29.700 -0.012 0.000 0.739 339 E HN 0.089 nan 8.360 nan 0.000 0.456 340 V N 0.693 120.608 119.914 0.000 0.000 2.358 340 V HA -0.234 3.889 4.120 0.003 0.000 0.246 340 V C 2.107 178.225 176.094 0.039 0.000 1.047 340 V CA 1.968 64.272 62.300 0.006 0.000 1.035 340 V CB -0.436 31.384 31.823 -0.005 0.000 0.658 340 V HN 0.206 nan 8.190 nan 0.000 0.452 341 R N -0.031 120.504 120.500 0.058 0.000 2.075 341 R HA -0.211 4.131 4.340 0.003 0.000 0.232 341 R C 2.368 178.775 176.300 0.178 0.000 1.126 341 R CA 1.665 57.872 56.100 0.179 0.000 0.963 341 R CB -0.378 29.975 30.300 0.088 0.000 0.858 341 R HN 0.492 nan 8.270 nan 0.000 0.435 342 Q N 0.844 120.694 119.800 0.083 0.000 2.050 342 Q HA -0.150 4.192 4.340 0.003 0.000 0.202 342 Q C 2.164 178.164 176.000 -0.000 0.000 0.980 342 Q CA 2.163 57.986 55.803 0.035 0.000 0.840 342 Q CB -0.311 28.439 28.738 0.019 0.000 0.898 342 Q HN 0.194 nan 8.270 nan 0.000 0.424 343 S N -1.369 114.330 115.700 -0.001 0.000 2.419 343 S HA -0.102 4.370 4.470 0.003 0.000 0.235 343 S C 1.753 176.333 174.600 -0.033 0.000 1.019 343 S CA 1.264 59.453 58.200 -0.018 0.000 0.982 343 S CB -0.244 62.946 63.200 -0.016 0.000 0.789 343 S HN 0.318 nan 8.310 nan 0.000 0.490 344 V N 1.275 121.172 119.914 -0.027 0.000 2.649 344 V HA 0.031 4.153 4.120 0.003 0.000 0.248 344 V C 2.272 178.283 176.094 -0.138 0.000 1.054 344 V CA 1.207 63.471 62.300 -0.061 0.000 1.073 344 V CB -0.457 31.357 31.823 -0.015 0.000 0.699 344 V HN 0.436 nan 8.190 nan 0.000 0.463 345 L N -0.261 120.867 121.223 -0.158 0.000 1.994 345 L HA -0.203 4.139 4.340 0.003 0.000 0.208 345 L C 2.547 179.340 176.870 -0.127 0.000 1.071 345 L CA 1.880 56.596 54.840 -0.205 0.000 0.745 345 L CB -0.555 41.404 42.059 -0.166 0.000 0.892 345 L HN 0.333 nan 8.230 nan 0.000 0.431 346 E N -0.312 119.839 120.200 -0.083 0.000 2.070 346 E HA -0.299 4.053 4.350 0.003 0.000 0.197 346 E C 2.063 178.626 176.600 -0.063 0.000 1.004 346 E CA 1.564 57.927 56.400 -0.062 0.000 0.805 346 E CB -0.055 29.619 29.700 -0.044 0.000 0.744 346 E HN 0.328 nan 8.360 nan 0.000 0.451 347 E N 0.803 120.964 120.200 -0.066 0.000 2.038 347 E HA -0.190 4.162 4.350 0.003 0.000 0.195 347 E C 1.934 178.492 176.600 -0.069 0.000 1.000 347 E CA 1.055 57.417 56.400 -0.063 0.000 0.803 347 E CB -0.198 29.465 29.700 -0.062 0.000 0.750 347 E HN 0.152 nan 8.360 nan 0.000 0.448 348 L N 0.179 121.350 121.223 -0.087 0.000 1.944 348 L HA -0.302 4.040 4.340 0.003 0.000 0.218 348 L C 2.702 179.527 176.870 -0.075 0.000 1.075 348 L CA 2.014 56.800 54.840 -0.089 0.000 0.767 348 L CB -0.634 41.352 42.059 -0.123 0.000 0.890 348 L HN 0.228 nan 8.230 nan 0.000 0.434 349 Q N -0.369 119.384 119.800 -0.079 0.000 2.308 349 Q HA -0.165 4.177 4.340 0.003 0.000 0.209 349 Q C 1.428 177.398 176.000 -0.049 0.000 0.985 349 Q CA 1.159 56.925 55.803 -0.062 0.000 0.881 349 Q CB -0.283 28.417 28.738 -0.062 0.000 0.917 349 Q HN 0.557 nan 8.270 nan 0.000 0.443 350 A N 0.123 122.913 122.820 -0.050 0.000 2.840 350 A HA 0.526 4.848 4.320 0.003 0.000 0.269 350 A C 0.087 177.646 177.584 -0.042 0.000 1.439 350 A CA 0.411 52.422 52.037 -0.042 0.000 1.083 350 A CB -0.289 18.686 19.000 -0.041 0.000 1.019 350 A HN 0.264 nan 8.150 nan 0.000 0.607 359 E N 1.571 121.746 120.200 -0.041 0.000 2.422 359 E HA 0.294 4.646 4.350 0.003 0.000 0.289 359 E C -2.831 173.743 176.600 -0.042 0.000 0.985 359 E CA -1.461 54.925 56.400 -0.024 0.000 0.812 359 E CB 2.374 32.073 29.700 -0.002 0.000 1.226 359 E HN -0.052 nan 8.360 nan 0.000 0.419 360 P HA 0.378 nan 4.420 nan 0.000 0.244 360 P C -2.887 174.542 177.300 0.214 0.000 1.619 360 P CA -1.610 61.481 63.100 -0.015 0.000 1.275 360 P CB 0.935 32.464 31.700 -0.286 0.000 1.297 361 P HA 0.273 nan 4.420 nan 0.000 0.276 361 P C -2.580 174.831 177.300 0.185 0.000 1.230 361 P CA -1.472 61.717 63.100 0.148 0.000 0.776 361 P CB 0.157 31.897 31.700 0.066 0.000 0.888 362 P HA 0.332 nan 4.420 nan 0.000 0.284 362 P C -2.469 174.757 177.300 -0.124 0.000 1.253 362 P CA -1.677 61.217 63.100 -0.344 0.000 0.800 362 P CB -0.572 30.793 31.700 -0.559 0.000 0.961 363 P HA 0.185 nan 4.420 nan 0.000 0.276 363 P C -0.692 176.544 177.300 -0.107 0.000 1.244 363 P CA -0.366 62.708 63.100 -0.044 0.000 0.801 363 P CB 0.481 32.181 31.700 0.002 0.000 1.006 364 V N 3.006 122.844 119.914 -0.127 0.000 2.364 364 V HA 0.163 4.285 4.120 0.003 0.000 0.272 364 V C -0.005 175.909 176.094 -0.300 0.000 1.036 364 V CA -0.253 61.916 62.300 -0.218 0.000 0.880 364 V CB 0.496 32.182 31.823 -0.229 0.000 0.991 364 V HN 0.337 nan 8.190 nan 0.000 0.460 365 L N 6.491 127.536 121.223 -0.297 0.000 2.305 365 L HA 0.528 4.870 4.340 0.003 0.000 0.284 365 L C -0.505 176.195 176.870 -0.283 0.000 1.013 365 L CA -0.385 54.313 54.840 -0.237 0.000 0.819 365 L CB 1.292 43.277 42.059 -0.122 0.000 1.227 365 L HN 0.453 nan 8.230 nan 0.000 0.417 366 Y N 4.961 125.244 120.300 -0.027 0.000 2.299 366 Y HA 0.409 4.960 4.550 0.003 0.000 0.326 366 Y C -1.743 174.128 175.900 -0.048 0.000 1.164 366 Y CA -2.190 55.887 58.100 -0.039 0.000 1.234 366 Y CB 0.195 38.724 38.460 0.115 0.000 1.219 366 Y HN 0.459 nan 8.280 nan 0.000 0.497 367 P HA 0.140 nan 4.420 nan 0.000 0.274 367 P C -2.661 174.751 177.300 0.187 0.000 1.246 367 P CA -1.622 61.457 63.100 -0.035 0.000 0.795 367 P CB 0.319 31.852 31.700 -0.279 0.000 1.006 368 P HA 0.121 nan 4.420 nan 0.000 0.268 368 P C 1.020 178.434 177.300 0.189 0.000 1.208 368 P CA 0.183 63.364 63.100 0.136 0.000 0.777 368 P CB 0.313 32.062 31.700 0.081 0.000 0.875 369 L N 1.509 122.774 121.223 0.071 0.000 2.395 369 L HA -0.122 4.220 4.340 0.003 0.000 0.218 369 L C 2.269 179.136 176.870 -0.005 0.000 1.130 369 L CA 1.164 55.966 54.840 -0.063 0.000 0.826 369 L CB -0.600 41.356 42.059 -0.171 0.000 0.941 369 L HN 0.471 nan 8.230 nan 0.000 0.451 370 S N -0.530 115.192 115.700 0.037 0.000 2.428 370 S HA -0.279 4.193 4.470 0.003 0.000 0.240 370 S C 2.145 176.782 174.600 0.061 0.000 1.036 370 S CA 1.704 59.929 58.200 0.042 0.000 1.009 370 S CB -0.657 62.574 63.200 0.050 0.000 0.803 370 S HN 0.596 nan 8.310 nan 0.000 0.486 371 S N 1.179 116.944 115.700 0.109 0.000 2.428 371 S HA 0.078 4.550 4.470 0.003 0.000 0.230 371 S C 0.722 175.412 174.600 0.150 0.000 1.014 371 S CA 0.185 58.469 58.200 0.141 0.000 0.957 371 S CB -0.908 62.410 63.200 0.198 0.000 0.784 371 S HN 0.558 nan 8.310 nan 0.000 0.499 372 L N 3.177 124.483 121.223 0.139 0.000 2.499 372 L HA 0.315 4.657 4.340 0.003 0.000 0.273 372 L C -0.238 176.651 176.870 0.031 0.000 1.195 372 L CA 0.211 55.103 54.840 0.085 0.000 0.882 372 L CB 0.374 42.396 42.059 -0.062 0.000 1.133 372 L HN 0.101 nan 8.230 nan 0.000 0.483 373 D N 4.354 124.774 120.400 0.033 0.000 2.402 373 D HA 0.018 4.660 4.640 0.003 0.000 0.235 373 D C 1.078 177.371 176.300 -0.011 0.000 1.226 373 D CA -0.184 53.824 54.000 0.012 0.000 0.918 373 D CB 0.565 41.375 40.800 0.018 0.000 1.043 373 D HN 0.580 nan 8.370 nan 0.000 0.506 374 L N 3.486 124.695 121.223 -0.023 0.000 2.043 374 L HA -0.219 4.123 4.340 0.003 0.000 0.212 374 L C 2.302 179.157 176.870 -0.025 0.000 1.075 374 L CA 1.600 56.417 54.840 -0.038 0.000 0.752 374 L CB -0.426 41.609 42.059 -0.040 0.000 0.891 374 L HN 0.490 nan 8.230 nan 0.000 0.432 375 Q N -1.043 118.749 119.800 -0.014 0.000 2.061 375 Q HA -0.198 4.144 4.340 0.003 0.000 0.204 375 Q C 2.340 178.341 176.000 0.001 0.000 0.984 375 Q CA 1.922 57.721 55.803 -0.007 0.000 0.846 375 Q CB -0.559 28.176 28.738 -0.004 0.000 0.902 375 Q HN 0.602 nan 8.270 nan 0.000 0.421 376 A N 0.207 123.028 122.820 0.002 0.000 1.902 376 A HA -0.130 4.192 4.320 0.003 0.000 0.217 376 A C 2.450 180.039 177.584 0.008 0.000 1.181 376 A CA 1.640 53.681 52.037 0.007 0.000 0.623 376 A CB -0.703 18.301 19.000 0.007 0.000 0.818 376 A HN 0.219 nan 8.150 nan 0.000 0.443 377 V N -0.095 119.813 119.914 -0.010 0.000 2.295 377 V HA -0.276 3.846 4.120 0.003 0.000 0.246 377 V C 2.623 178.729 176.094 0.021 0.000 1.049 377 V CA 2.346 64.630 62.300 -0.026 0.000 1.024 377 V CB -0.843 30.928 31.823 -0.086 0.000 0.648 377 V HN 0.629 nan 8.190 nan 0.000 0.447 378 R N 0.158 120.674 120.500 0.028 0.000 2.083 378 R HA -0.214 4.128 4.340 0.003 0.000 0.237 378 R C 2.510 178.862 176.300 0.085 0.000 1.137 378 R CA 2.009 58.149 56.100 0.067 0.000 0.951 378 R CB -0.305 30.005 30.300 0.018 0.000 0.851 378 R HN 0.437 nan 8.270 nan 0.000 0.434 379 K N -0.183 120.249 120.400 0.054 0.000 2.063 379 K HA -0.157 4.165 4.320 0.003 0.000 0.208 379 K C 1.829 178.482 176.600 0.088 0.000 1.048 379 K CA 1.566 57.887 56.287 0.057 0.000 0.928 379 K CB -0.163 32.358 32.500 0.036 0.000 0.713 379 K HN 0.272 nan 8.250 nan 0.000 0.442 380 A N 0.580 123.453 122.820 0.089 0.000 2.070 380 A HA -0.066 4.256 4.320 0.003 0.000 0.220 380 A C 1.647 179.356 177.584 0.208 0.000 1.159 380 A CA 1.111 53.213 52.037 0.110 0.000 0.656 380 A CB -0.117 18.919 19.000 0.059 0.000 0.800 380 A HN 0.337 nan 8.150 nan 0.000 0.453 381 L N -1.724 119.651 121.223 0.254 0.000 2.959 381 L HA 0.202 4.544 4.340 0.003 0.000 0.259 381 L C 1.883 179.014 176.870 0.434 0.000 1.185 381 L CA -0.326 54.770 54.840 0.427 0.000 0.998 381 L CB 0.029 42.309 42.059 0.367 0.000 1.337 381 L HN 0.243 nan 8.230 nan 0.000 0.555 382 R N 1.000 121.652 120.500 0.253 0.000 2.179 382 R HA -0.221 4.121 4.340 0.003 0.000 0.238 382 R C 2.166 178.512 176.300 0.076 0.000 1.119 382 R CA 2.128 58.313 56.100 0.141 0.000 0.915 382 R CB -0.917 29.419 30.300 0.059 0.000 0.870 382 R HN 0.469 nan 8.270 nan 0.000 0.432 383 G N -0.043 108.681 108.800 -0.127 0.000 2.470 383 G HA2 -0.203 3.759 3.960 0.003 0.000 0.220 383 G HA3 -0.203 3.759 3.960 0.003 0.000 0.220 383 G C 0.968 175.657 174.900 -0.350 0.000 1.121 383 G CA 0.694 45.592 45.100 -0.337 0.000 0.766 383 G HN 0.478 nan 8.290 nan 0.000 0.553 384 H N -1.748 117.381 119.070 0.098 0.000 2.654 384 H HA 0.198 4.756 4.556 0.003 0.000 0.264 384 H C 1.802 177.108 175.328 -0.037 0.000 0.954 384 H CA -0.450 55.575 56.048 -0.037 0.000 1.199 384 H CB 0.021 29.729 29.762 -0.090 0.000 1.446 384 H HN 0.313 nan 8.280 nan 0.000 0.516 385 F N 2.200 122.278 119.950 0.212 0.000 2.236 385 F HA -0.250 4.279 4.527 0.003 0.000 0.302 385 F C 2.759 178.668 175.800 0.182 0.000 1.073 385 F CA 1.079 59.280 58.000 0.335 0.000 1.336 385 F CB -0.007 39.153 39.000 0.267 0.000 1.040 385 F HN 0.044 nan 8.300 nan 0.000 0.507 386 S N 0.290 116.145 115.700 0.257 0.000 2.381 386 S HA -0.311 4.161 4.470 0.003 0.000 0.230 386 S C 2.236 176.878 174.600 0.070 0.000 1.052 386 S CA 2.094 60.373 58.200 0.132 0.000 1.068 386 S CB -0.320 62.913 63.200 0.056 0.000 0.918 386 S HN 0.619 nan 8.310 nan 0.000 0.448 387 R N -1.463 119.005 120.500 -0.053 0.000 2.265 387 R HA 0.155 4.497 4.340 0.003 0.000 0.194 387 R C 1.584 177.837 176.300 -0.078 0.000 0.931 387 R CA 0.634 56.671 56.100 -0.105 0.000 1.032 387 R CB -0.538 29.660 30.300 -0.171 0.000 0.980 387 R HN 0.380 nan 8.270 nan 0.000 0.497 388 F N 1.774 121.774 119.950 0.083 0.000 2.206 388 F HA 0.161 4.690 4.527 0.004 0.000 0.298 388 F C 1.426 177.245 175.800 0.032 0.000 1.090 388 F CA 0.352 58.362 58.000 0.017 0.000 1.323 388 F CB -0.442 38.475 39.000 -0.138 0.000 1.028 388 F HN -0.099 nan 8.300 nan 0.000 0.492 389 R N 0.936 121.601 120.500 0.274 0.000 2.490 389 R HA 0.404 4.746 4.340 0.003 0.000 0.280 389 R C -1.161 175.222 176.300 0.139 0.000 1.077 389 R CA -0.183 56.049 56.100 0.220 0.000 1.065 389 R CB 0.801 31.259 30.300 0.264 0.000 1.003 389 R HN -0.023 nan 8.270 nan 0.000 0.470 390 V N 2.474 122.457 119.914 0.115 0.000 2.588 390 V HA 0.579 4.701 4.120 0.003 0.000 0.304 390 V C -2.468 173.678 176.094 0.087 0.000 1.042 390 V CA -2.347 60.004 62.300 0.085 0.000 0.877 390 V CB 1.413 33.276 31.823 0.067 0.000 0.996 390 V HN 0.736 nan 8.190 nan 0.000 0.425 391 P HA 0.000 nan 4.420 nan 0.000 0.216 391 P CA 0.000 63.151 63.100 0.085 0.000 0.800 391 P CB 0.000 31.748 31.700 0.080 0.000 0.726