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 3noy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIQKRKTRQI RVGNVKIGGD APIVVQSMTS TKTHDVEATL NQIKRLYEAG DATA SEQUENCE CEIVRVAVPH KEDVEALEEI VKKSPMPVIA DIHFAPSYAF LSMEKGVHGI DATA SEQUENCE RINPGNIGKE EIVREIVEEA KRRGVAVRIG VNSGSLEKDL LEKYGYPSAE DATA SEQUENCE ALAESALRWS EKFEKWGFTN YKVSIKGSDV LQNVRANLIF AERTDVPLHI DATA SEQUENCE GITEAGMGTK GIIKSSVGIG ILLYMGIGDT VRVSLTDDPV VEVETAYEIL DATA SEQUENCE KSLGLRRRGV EIVACPTCGR IEVDLPKVVK EVQEKLSGVK TPLKVAVMGC DATA SEQUENCE VVNAIGEARE ADIGLACGRG FAWLFKHGKP IKKVDESEMV DELLKEIQNM DATA SEQUENCE E 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 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 I N 3.767 124.305 120.570 -0.055 0.000 2.352 2 I HA 0.055 4.225 4.170 0.000 0.000 0.290 2 I C 0.716 176.772 176.117 -0.102 0.000 1.036 2 I CA -0.067 61.171 61.300 -0.103 0.000 1.336 2 I CB 1.142 39.102 38.000 -0.065 0.000 1.407 2 I HN 0.216 nan 8.210 nan 0.000 0.497 3 Q N 7.449 127.163 119.800 -0.144 0.000 2.664 3 Q HA 0.164 4.504 4.340 0.000 0.000 0.223 3 Q C -0.387 175.557 176.000 -0.094 0.000 1.298 3 Q CA -0.346 55.390 55.803 -0.112 0.000 0.965 3 Q CB 0.223 28.883 28.738 -0.130 0.000 1.510 3 Q HN 0.470 nan 8.270 nan 0.000 0.567 4 K N 2.570 122.929 120.400 -0.070 0.000 2.412 4 K HA 0.069 4.390 4.320 0.000 0.000 0.281 4 K C -0.009 176.561 176.600 -0.049 0.000 1.027 4 K CA -0.417 55.837 56.287 -0.056 0.000 0.989 4 K CB 0.710 33.185 32.500 -0.042 0.000 0.935 4 K HN 0.421 nan 8.250 nan 0.000 0.475 5 R N 3.939 124.412 120.500 -0.045 0.000 2.489 5 R HA -0.019 4.321 4.340 0.000 0.000 0.287 5 R C -0.248 176.030 176.300 -0.037 0.000 1.053 5 R CA 0.247 56.324 56.100 -0.039 0.000 1.036 5 R CB 0.573 30.855 30.300 -0.029 0.000 0.966 5 R HN 0.588 nan 8.270 nan 0.000 0.432 6 K N 2.813 123.188 120.400 -0.041 0.000 2.412 6 K HA 0.041 4.362 4.320 0.000 0.000 0.284 6 K C -0.892 175.681 176.600 -0.044 0.000 1.046 6 K CA 0.535 56.797 56.287 -0.041 0.000 0.999 6 K CB 0.538 33.012 32.500 -0.043 0.000 0.941 6 K HN 0.476 nan 8.250 nan 0.000 0.474 7 T N 3.975 118.504 114.554 -0.042 0.000 2.906 7 T HA 0.297 4.647 4.350 0.000 0.000 0.295 7 T C -0.799 173.869 174.700 -0.052 0.000 1.061 7 T CA -0.941 61.132 62.100 -0.046 0.000 1.000 7 T CB 1.294 70.142 68.868 -0.033 0.000 1.103 7 T HN 0.659 nan 8.240 nan 0.000 0.486 8 R N 2.014 122.473 120.500 -0.068 0.000 2.531 8 R HA 0.388 4.728 4.340 0.000 0.000 0.273 8 R C -0.457 175.801 176.300 -0.071 0.000 1.070 8 R CA -0.561 55.495 56.100 -0.073 0.000 1.112 8 R CB 0.769 31.012 30.300 -0.095 0.000 1.049 8 R HN 0.682 nan 8.270 nan 0.000 0.508 9 Q N 2.435 122.199 119.800 -0.060 0.000 2.261 9 Q HA 0.406 4.746 4.340 0.000 0.000 0.252 9 Q C -0.357 175.605 176.000 -0.062 0.000 0.915 9 Q CA -0.597 55.176 55.803 -0.050 0.000 0.915 9 Q CB 0.896 29.613 28.738 -0.034 0.000 1.204 9 Q HN 0.656 nan 8.270 nan 0.000 0.421 10 I N -0.472 120.066 120.570 -0.054 0.000 2.957 10 I HA 0.667 4.837 4.170 0.000 0.000 0.310 10 I C -0.964 175.143 176.117 -0.017 0.000 1.063 10 I CA -1.256 60.013 61.300 -0.052 0.000 1.033 10 I CB 2.258 40.217 38.000 -0.068 0.000 1.230 10 I HN 0.427 nan 8.210 nan 0.000 0.447 11 R N 2.415 122.915 120.500 -0.000 0.000 2.534 11 R HA 0.678 5.018 4.340 0.000 0.000 0.301 11 R C -1.589 174.739 176.300 0.047 0.000 0.961 11 R CA -0.910 55.203 56.100 0.021 0.000 0.871 11 R CB 2.592 32.907 30.300 0.025 0.000 1.170 11 R HN 0.544 nan 8.270 nan 0.000 0.446 12 V N 3.576 123.516 119.914 0.044 0.000 2.304 12 V HA 0.375 4.496 4.120 0.000 0.000 0.278 12 V C 0.964 177.075 176.094 0.030 0.000 1.018 12 V CA 0.213 62.550 62.300 0.062 0.000 0.814 12 V CB 0.613 32.466 31.823 0.051 0.000 1.021 12 V HN 1.148 nan 8.190 nan 0.000 0.440 13 G N 6.001 114.853 108.800 0.087 0.000 2.574 13 G HA2 -0.375 3.585 3.960 0.000 0.000 0.301 13 G HA3 -0.375 3.585 3.960 0.000 0.000 0.301 13 G C 0.540 175.457 174.900 0.030 0.000 1.166 13 G CA 0.967 46.102 45.100 0.059 0.000 0.971 13 G HN 1.066 nan 8.290 nan 0.000 0.542 14 N N -0.490 118.197 118.700 -0.022 0.000 2.205 14 N HA 0.419 5.160 4.740 0.000 0.000 0.201 14 N C 0.171 175.682 175.510 0.000 0.000 1.128 14 N CA 0.511 53.561 53.050 0.001 0.000 0.867 14 N CB 1.007 39.495 38.487 0.001 0.000 0.996 14 N HN 0.592 nan 8.380 nan 0.000 0.503 15 V N 1.467 121.376 119.914 -0.008 0.000 2.432 15 V HA 0.161 4.281 4.120 0.000 0.000 0.271 15 V C 0.109 176.209 176.094 0.010 0.000 1.046 15 V CA -0.671 61.631 62.300 0.004 0.000 0.945 15 V CB 1.003 32.828 31.823 0.002 0.000 0.992 15 V HN 0.213 nan 8.190 nan 0.000 0.471 16 K N 5.893 126.300 120.400 0.011 0.000 2.258 16 K HA 0.611 4.931 4.320 0.000 0.000 0.284 16 K C -0.794 175.809 176.600 0.005 0.000 1.051 16 K CA -0.111 56.180 56.287 0.006 0.000 0.923 16 K CB 1.177 33.680 32.500 0.004 0.000 1.046 16 K HN 0.525 nan 8.250 nan 0.000 0.474 17 I N 1.927 122.499 120.570 0.002 0.000 2.509 17 I HA 0.432 4.602 4.170 0.000 0.000 0.293 17 I C 0.408 176.519 176.117 -0.011 0.000 1.020 17 I CA -0.335 60.965 61.300 0.002 0.000 1.088 17 I CB 1.916 39.924 38.000 0.012 0.000 1.267 17 I HN 0.844 nan 8.210 nan 0.000 0.430 18 G N 3.373 112.166 108.800 -0.012 0.000 2.756 18 G HA2 0.257 4.218 3.960 0.000 0.000 0.678 18 G HA3 0.257 4.218 3.960 0.000 0.000 0.678 18 G C 0.341 175.227 174.900 -0.024 0.000 1.349 18 G CA -0.266 44.822 45.100 -0.020 0.000 0.847 18 G HN 1.484 nan 8.290 nan 0.000 0.548 19 G N 0.110 108.892 108.800 -0.029 0.000 2.677 19 G HA2 -0.300 3.661 3.960 0.000 0.000 0.321 19 G HA3 -0.300 3.661 3.960 0.000 0.000 0.321 19 G C 1.136 176.022 174.900 -0.023 0.000 1.181 19 G CA 1.716 46.799 45.100 -0.029 0.000 0.965 19 G HN 2.061 nan 8.290 nan 0.000 0.548 20 D N 1.701 122.089 120.400 -0.020 0.000 2.289 20 D HA 0.469 5.109 4.640 0.000 0.000 0.207 20 D C 1.666 177.959 176.300 -0.012 0.000 0.966 20 D CA 1.433 55.422 54.000 -0.017 0.000 0.868 20 D CB -0.394 40.397 40.800 -0.015 0.000 0.943 20 D HN 0.873 nan 8.370 nan 0.000 0.514 21 A N 0.616 123.429 122.820 -0.011 0.000 2.386 21 A HA 0.459 4.779 4.320 0.000 0.000 0.248 21 A C -2.167 175.414 177.584 -0.006 0.000 1.082 21 A CA -0.970 51.064 52.037 -0.006 0.000 0.789 21 A CB -0.050 18.948 19.000 -0.004 0.000 1.025 21 A HN 0.112 nan 8.150 nan 0.000 0.490 22 P HA 0.220 nan 4.420 nan 0.000 0.272 22 P C -0.540 176.754 177.300 -0.011 0.000 1.230 22 P CA -0.128 62.971 63.100 -0.002 0.000 0.788 22 P CB 0.273 31.980 31.700 0.011 0.000 0.949 23 I N 1.040 121.596 120.570 -0.023 0.000 2.587 23 I HA 0.001 4.171 4.170 0.000 0.000 0.284 23 I C 0.237 176.320 176.117 -0.057 0.000 1.134 23 I CA -0.066 61.210 61.300 -0.040 0.000 1.410 23 I CB 0.146 38.113 38.000 -0.055 0.000 1.392 23 I HN -0.008 nan 8.210 nan 0.000 0.545 24 V N 7.939 127.829 119.914 -0.040 0.000 2.498 24 V HA 0.116 4.236 4.120 0.000 0.000 0.279 24 V C 0.338 176.391 176.094 -0.068 0.000 1.048 24 V CA -0.554 61.727 62.300 -0.032 0.000 0.967 24 V CB 1.450 33.278 31.823 0.008 0.000 0.988 24 V HN 0.376 nan 8.190 nan 0.000 0.473 25 V N 5.956 125.803 119.914 -0.111 0.000 2.432 25 V HA 0.317 4.437 4.120 0.000 0.000 0.271 25 V C 0.146 176.227 176.094 -0.021 0.000 1.046 25 V CA -0.080 62.129 62.300 -0.153 0.000 0.945 25 V CB 1.082 32.679 31.823 -0.376 0.000 0.992 25 V HN 0.943 nan 8.190 nan 0.000 0.471 26 Q N 2.842 122.650 119.800 0.013 0.000 2.387 26 Q HA 0.731 5.072 4.340 0.000 0.000 0.273 26 Q C -0.963 175.078 176.000 0.068 0.000 1.089 26 Q CA -0.363 55.479 55.803 0.066 0.000 0.824 26 Q CB 2.328 31.142 28.738 0.128 0.000 1.367 26 Q HN 0.754 nan 8.270 nan 0.000 0.443 27 S N 1.971 117.711 115.700 0.066 0.000 2.570 27 S HA 0.597 5.068 4.470 0.000 0.000 0.270 27 S C -1.538 173.089 174.600 0.045 0.000 1.149 27 S CA -0.733 57.501 58.200 0.057 0.000 0.837 27 S CB 1.582 64.815 63.200 0.055 0.000 1.124 27 S HN 0.710 nan 8.310 nan 0.000 0.465 28 M N 2.757 122.378 119.600 0.035 0.000 2.404 28 M HA 0.459 4.939 4.480 0.000 0.000 0.338 28 M C -0.024 176.288 176.300 0.020 0.000 1.150 28 M CA -0.259 55.054 55.300 0.022 0.000 1.016 28 M CB 1.803 34.410 32.600 0.012 0.000 1.672 28 M HN 0.697 nan 8.290 nan 0.000 0.448 29 T N 1.117 115.680 114.554 0.016 0.000 2.913 29 T HA 0.207 4.557 4.350 0.000 0.000 0.297 29 T C 1.013 175.715 174.700 0.002 0.000 1.029 29 T CA 0.214 62.321 62.100 0.011 0.000 1.104 29 T CB 0.606 69.480 68.868 0.009 0.000 0.964 29 T HN 0.863 nan 8.240 nan 0.000 0.532 30 S N 1.977 117.678 115.700 0.001 0.000 2.497 30 S HA 0.128 4.599 4.470 0.000 0.000 0.218 30 S C 1.035 175.627 174.600 -0.013 0.000 1.023 30 S CA 0.175 58.373 58.200 -0.004 0.000 0.913 30 S CB -0.419 62.783 63.200 0.002 0.000 0.800 30 S HN 0.905 nan 8.310 nan 0.000 0.505 31 T N 0.957 115.499 114.554 -0.020 0.000 2.868 31 T HA 0.481 4.831 4.350 0.000 0.000 0.292 31 T C -0.400 174.255 174.700 -0.075 0.000 1.028 31 T CA -0.702 61.374 62.100 -0.040 0.000 1.059 31 T CB 0.322 69.168 68.868 -0.037 0.000 0.991 31 T HN 0.084 nan 8.240 nan 0.000 0.531 32 K N 1.887 122.206 120.400 -0.135 0.000 2.451 32 K HA 0.179 4.499 4.320 0.000 0.000 0.280 32 K C 1.532 177.953 176.600 -0.298 0.000 1.020 32 K CA 0.196 56.315 56.287 -0.280 0.000 1.008 32 K CB 0.072 32.235 32.500 -0.563 0.000 0.917 32 K HN 0.673 nan 8.250 nan 0.000 0.478 33 T N 1.586 116.017 114.554 -0.205 0.000 2.746 33 T HA -0.169 4.182 4.350 0.000 0.000 0.267 33 T C 1.420 176.073 174.700 -0.078 0.000 1.039 33 T CA 1.900 63.945 62.100 -0.092 0.000 1.142 33 T CB -0.483 68.383 68.868 -0.004 0.000 0.866 33 T HN 0.812 nan 8.240 nan 0.000 0.444 34 H N 0.826 119.920 119.070 0.041 0.000 2.518 34 H HA 0.095 4.651 4.556 0.000 0.000 0.289 34 H C 0.786 176.126 175.328 0.021 0.000 1.051 34 H CA 0.667 56.732 56.048 0.029 0.000 1.280 34 H CB -0.414 29.369 29.762 0.035 0.000 1.380 34 H HN 0.166 nan 8.280 nan 0.000 0.566 35 D N 1.575 121.917 120.400 -0.096 0.000 2.422 35 D HA 0.022 4.662 4.640 0.000 0.000 0.227 35 D C 1.483 177.776 176.300 -0.012 0.000 1.190 35 D CA 0.112 54.107 54.000 -0.008 0.000 0.905 35 D CB 1.042 41.808 40.800 -0.057 0.000 1.034 35 D HN 0.286 nan 8.370 nan 0.000 0.507 36 V N 1.734 121.660 119.914 0.020 0.000 2.548 36 V HA -0.088 4.032 4.120 0.000 0.000 0.249 36 V C 2.005 178.103 176.094 0.007 0.000 1.055 36 V CA 1.081 63.389 62.300 0.013 0.000 1.065 36 V CB -0.488 31.347 31.823 0.020 0.000 0.681 36 V HN 0.435 nan 8.190 nan 0.000 0.462 37 E N 1.042 121.248 120.200 0.010 0.000 2.072 37 E HA -0.056 4.294 4.350 0.000 0.000 0.190 37 E C 2.219 178.822 176.600 0.004 0.000 0.982 37 E CA 1.155 57.559 56.400 0.008 0.000 0.803 37 E CB -0.232 29.474 29.700 0.011 0.000 0.755 37 E HN 0.651 nan 8.360 nan 0.000 0.453 38 A N 0.115 122.934 122.820 -0.000 0.000 1.968 38 A HA -0.104 4.217 4.320 0.000 0.000 0.217 38 A C 2.282 179.862 177.584 -0.006 0.000 1.169 38 A CA 1.700 53.735 52.037 -0.004 0.000 0.638 38 A CB -0.601 18.392 19.000 -0.011 0.000 0.812 38 A HN 0.273 nan 8.150 nan 0.000 0.446 39 T N 0.321 114.869 114.554 -0.011 0.000 2.812 39 T HA -0.004 4.346 4.350 0.000 0.000 0.264 39 T C 1.764 176.466 174.700 0.003 0.000 1.042 39 T CA 1.298 63.393 62.100 -0.008 0.000 1.140 39 T CB -0.300 68.559 68.868 -0.014 0.000 0.870 39 T HN 0.340 nan 8.240 nan 0.000 0.445 40 L N 1.169 122.394 121.223 0.004 0.000 2.217 40 L HA -0.020 4.320 4.340 0.000 0.000 0.211 40 L C 2.445 179.320 176.870 0.009 0.000 1.107 40 L CA 0.672 55.515 54.840 0.005 0.000 0.783 40 L CB -0.462 41.598 42.059 0.002 0.000 0.919 40 L HN 0.188 nan 8.230 nan 0.000 0.442 41 N N -0.247 118.460 118.700 0.011 0.000 2.270 41 N HA -0.203 4.537 4.740 0.000 0.000 0.181 41 N C 1.814 177.337 175.510 0.022 0.000 1.016 41 N CA 0.981 54.041 53.050 0.016 0.000 0.870 41 N CB -0.026 38.468 38.487 0.013 0.000 0.979 41 N HN 0.428 nan 8.380 nan 0.000 0.431 42 Q N 0.415 120.226 119.800 0.020 0.000 2.187 42 Q HA 0.097 4.438 4.340 0.000 0.000 0.199 42 Q C 2.016 178.039 176.000 0.039 0.000 0.957 42 Q CA 0.574 56.393 55.803 0.026 0.000 0.857 42 Q CB 0.096 28.844 28.738 0.018 0.000 0.929 42 Q HN 0.286 nan 8.270 nan 0.000 0.453 43 I N 0.656 121.247 120.570 0.035 0.000 2.226 43 I HA -0.289 3.881 4.170 0.000 0.000 0.245 43 I C 2.487 178.648 176.117 0.074 0.000 1.100 43 I CA 1.169 62.497 61.300 0.047 0.000 1.374 43 I CB -0.177 37.837 38.000 0.023 0.000 1.057 43 I HN 0.184 nan 8.210 nan 0.000 0.413 44 K N 0.906 121.342 120.400 0.059 0.000 2.057 44 K HA -0.173 4.147 4.320 0.000 0.000 0.207 44 K C 2.298 178.971 176.600 0.122 0.000 1.049 44 K CA 1.345 57.685 56.287 0.089 0.000 0.931 44 K CB 0.011 32.543 32.500 0.053 0.000 0.714 44 K HN 0.201 nan 8.250 nan 0.000 0.440 45 R N 0.296 120.843 120.500 0.079 0.000 2.096 45 R HA -0.067 4.274 4.340 0.000 0.000 0.235 45 R C 2.359 178.702 176.300 0.071 0.000 1.127 45 R CA 1.114 57.252 56.100 0.064 0.000 0.968 45 R CB -0.196 30.129 30.300 0.042 0.000 0.861 45 R HN 0.214 nan 8.270 nan 0.000 0.440 46 L N -0.931 120.345 121.223 0.090 0.000 2.072 46 L HA -0.181 4.159 4.340 0.000 0.000 0.205 46 L C 2.320 179.266 176.870 0.126 0.000 1.079 46 L CA 1.083 55.981 54.840 0.096 0.000 0.752 46 L CB -0.482 41.634 42.059 0.095 0.000 0.906 46 L HN 0.166 nan 8.230 nan 0.000 0.436 47 Y N 1.256 121.571 120.300 0.025 0.000 2.181 47 Y HA -0.273 4.277 4.550 0.000 0.000 0.288 47 Y C 2.408 178.315 175.900 0.012 0.000 1.146 47 Y CA 1.734 59.847 58.100 0.023 0.000 1.164 47 Y CB -0.125 38.343 38.460 0.015 0.000 0.982 47 Y HN 0.192 nan 8.280 nan 0.000 0.515 48 E N -0.528 119.684 120.200 0.019 0.000 2.268 48 E HA -0.114 4.236 4.350 0.000 0.000 0.195 48 E C 1.943 178.480 176.600 -0.105 0.000 0.995 48 E CA 0.751 57.109 56.400 -0.071 0.000 0.836 48 E CB -0.176 29.532 29.700 0.014 0.000 0.763 48 E HN 0.532 nan 8.360 nan 0.000 0.491 49 A N -0.306 122.478 122.820 -0.060 0.000 2.238 49 A HA 0.335 4.655 4.320 0.000 0.000 0.210 49 A C 1.631 179.159 177.584 -0.093 0.000 1.179 49 A CA 0.751 52.751 52.037 -0.062 0.000 0.827 49 A CB 0.176 19.177 19.000 0.000 0.000 0.856 49 A HN 0.314 nan 8.150 nan 0.000 0.488 50 G N -1.896 106.845 108.800 -0.098 0.000 2.192 50 G HA2 -0.213 3.748 3.960 0.000 0.000 0.193 50 G HA3 -0.213 3.748 3.960 0.000 0.000 0.193 50 G C 0.378 175.391 174.900 0.188 0.000 0.999 50 G CA -0.064 45.004 45.100 -0.053 0.000 0.659 50 G HN 0.912 nan 8.290 nan 0.000 0.503 51 C N 1.087 120.479 119.300 0.153 0.000 2.634 51 C HA 0.515 4.975 4.460 0.000 0.000 0.418 51 C C 1.823 176.906 174.990 0.154 0.000 1.373 51 C CA 1.146 60.258 59.018 0.156 0.000 1.756 51 C CB 0.176 27.993 27.740 0.129 0.000 2.589 51 C HN 0.602 nan 8.230 nan 0.000 0.602 52 E N 2.619 122.894 120.200 0.125 0.000 2.330 52 E HA 0.312 4.663 4.350 0.000 0.000 0.200 52 E C -0.263 176.390 176.600 0.088 0.000 0.922 52 E CA 0.552 57.022 56.400 0.118 0.000 0.935 52 E CB 0.370 30.122 29.700 0.085 0.000 0.917 52 E HN 0.692 nan 8.360 nan 0.000 0.491 53 I N 1.058 121.669 120.570 0.068 0.000 2.533 53 I HA 0.262 4.432 4.170 0.000 0.000 0.290 53 I C -1.198 174.949 176.117 0.050 0.000 1.056 53 I CA -0.969 60.358 61.300 0.044 0.000 1.057 53 I CB 2.737 40.756 38.000 0.032 0.000 1.240 53 I HN -0.178 nan 8.210 nan 0.000 0.423 54 V N 6.944 126.884 119.914 0.043 0.000 2.435 54 V HA 0.515 4.635 4.120 0.000 0.000 0.290 54 V C -0.348 175.765 176.094 0.032 0.000 1.030 54 V CA -0.426 61.899 62.300 0.042 0.000 0.881 54 V CB 1.915 33.765 31.823 0.046 0.000 0.983 54 V HN 0.727 nan 8.190 nan 0.000 0.445 55 R N 4.318 124.831 120.500 0.022 0.000 2.346 55 R HA 0.710 5.050 4.340 0.000 0.000 0.311 55 R C -1.589 174.719 176.300 0.014 0.000 0.983 55 R CA -0.443 55.663 56.100 0.010 0.000 0.880 55 R CB 1.792 32.085 30.300 -0.012 0.000 1.100 55 R HN 0.597 nan 8.270 nan 0.000 0.453 56 V N 3.754 123.678 119.914 0.017 0.000 2.444 56 V HA 0.418 4.539 4.120 0.000 0.000 0.294 56 V C -0.127 175.979 176.094 0.020 0.000 1.022 56 V CA -0.869 61.442 62.300 0.018 0.000 0.850 56 V CB 1.545 33.383 31.823 0.024 0.000 0.992 56 V HN 0.955 nan 8.190 nan 0.000 0.426 57 A N 4.226 127.054 122.820 0.014 0.000 2.401 57 A HA 0.624 4.944 4.320 0.000 0.000 0.259 57 A C -0.237 177.378 177.584 0.052 0.000 1.103 57 A CA -0.169 51.880 52.037 0.019 0.000 0.789 57 A CB 1.022 20.019 19.000 -0.006 0.000 1.035 57 A HN 1.185 nan 8.150 nan 0.000 0.491 58 V N 5.846 125.815 119.914 0.093 0.000 2.443 58 V HA 0.480 4.600 4.120 0.000 0.000 0.272 58 V C -2.132 174.114 176.094 0.253 0.000 1.002 58 V CA -1.178 61.221 62.300 0.165 0.000 0.840 58 V CB 1.920 33.842 31.823 0.165 0.000 1.042 58 V HN 0.826 nan 8.190 nan 0.000 0.446 59 P HA 0.274 nan 4.420 nan 0.000 0.252 59 P C 0.109 177.359 177.300 -0.083 0.000 1.211 59 P CA 0.546 63.648 63.100 0.002 0.000 0.824 59 P CB 0.603 32.190 31.700 -0.189 0.000 1.077 60 H N -1.073 118.241 119.070 0.407 0.000 2.908 60 H HA 0.280 4.836 4.556 0.000 0.000 0.350 60 H C 1.402 176.816 175.328 0.144 0.000 1.217 60 H CA -0.970 55.269 56.048 0.318 0.000 1.168 60 H CB 1.612 31.470 29.762 0.159 0.000 1.891 60 H HN -0.317 nan 8.280 nan 0.000 0.566 61 K N 0.975 121.490 120.400 0.193 0.000 2.155 61 K HA -0.108 4.213 4.320 0.000 0.000 0.203 61 K C 0.687 177.265 176.600 -0.037 0.000 1.052 61 K CA 1.697 57.952 56.287 -0.053 0.000 0.948 61 K CB -0.051 32.443 32.500 -0.010 0.000 0.728 61 K HN 0.624 nan 8.250 nan 0.000 0.448 62 E N 1.780 122.000 120.200 0.033 0.000 2.150 62 E HA -0.131 4.220 4.350 0.000 0.000 0.193 62 E C 1.669 178.317 176.600 0.081 0.000 0.985 62 E CA 1.427 57.846 56.400 0.030 0.000 0.814 62 E CB -0.160 29.531 29.700 -0.016 0.000 0.752 62 E HN 0.419 nan 8.360 nan 0.000 0.466 63 D N 0.449 120.925 120.400 0.127 0.000 2.219 63 D HA -0.098 4.542 4.640 0.000 0.000 0.205 63 D C 1.937 178.253 176.300 0.027 0.000 0.970 63 D CA 0.893 54.963 54.000 0.116 0.000 0.851 63 D CB 0.095 40.988 40.800 0.155 0.000 0.943 63 D HN 0.104 nan 8.370 nan 0.000 0.488 64 V N 1.382 121.264 119.914 -0.052 0.000 2.379 64 V HA -0.180 3.940 4.120 0.000 0.000 0.245 64 V C 2.185 178.248 176.094 -0.051 0.000 1.044 64 V CA 1.433 63.675 62.300 -0.097 0.000 1.036 64 V CB -0.467 31.218 31.823 -0.230 0.000 0.664 64 V HN 0.122 nan 8.190 nan 0.000 0.453 65 E N 0.249 120.426 120.200 -0.038 0.000 2.347 65 E HA -0.059 4.291 4.350 0.000 0.000 0.196 65 E C 2.195 178.794 176.600 -0.001 0.000 1.008 65 E CA 0.910 57.298 56.400 -0.020 0.000 0.852 65 E CB -0.173 29.516 29.700 -0.018 0.000 0.783 65 E HN 0.613 nan 8.360 nan 0.000 0.505 66 A N 0.647 123.476 122.820 0.015 0.000 1.970 66 A HA -0.096 4.224 4.320 0.000 0.000 0.216 66 A C 1.954 179.546 177.584 0.013 0.000 1.170 66 A CA 0.553 52.605 52.037 0.025 0.000 0.645 66 A CB -0.162 18.867 19.000 0.049 0.000 0.816 66 A HN 0.108 nan 8.150 nan 0.000 0.447 67 L N 0.253 121.480 121.223 0.006 0.000 2.079 67 L HA -0.202 4.139 4.340 0.000 0.000 0.210 67 L C 2.327 179.195 176.870 -0.003 0.000 1.081 67 L CA 2.192 57.033 54.840 0.003 0.000 0.752 67 L CB -0.855 41.201 42.059 -0.004 0.000 0.896 67 L HN 0.621 nan 8.230 nan 0.000 0.433 68 E N -0.559 119.636 120.200 -0.008 0.000 2.058 68 E HA -0.285 4.065 4.350 0.000 0.000 0.194 68 E C 2.117 178.714 176.600 -0.005 0.000 0.997 68 E CA 1.552 57.946 56.400 -0.011 0.000 0.801 68 E CB -0.002 29.692 29.700 -0.011 0.000 0.746 68 E HN 0.578 nan 8.360 nan 0.000 0.450 69 E N -0.051 120.150 120.200 0.001 0.000 2.152 69 E HA -0.134 4.216 4.350 0.000 0.000 0.192 69 E C 2.136 178.740 176.600 0.007 0.000 0.983 69 E CA 0.609 57.011 56.400 0.004 0.000 0.818 69 E CB 0.036 29.739 29.700 0.006 0.000 0.758 69 E HN 0.330 nan 8.360 nan 0.000 0.467 70 I N 0.793 121.369 120.570 0.010 0.000 2.202 70 I HA -0.226 3.944 4.170 0.000 0.000 0.242 70 I C 2.493 178.626 176.117 0.026 0.000 1.091 70 I CA 0.980 62.289 61.300 0.015 0.000 1.368 70 I CB -0.284 37.727 38.000 0.018 0.000 1.058 70 I HN 0.115 nan 8.210 nan 0.000 0.410 71 V N -1.750 118.182 119.914 0.030 0.000 2.759 71 V HA -0.147 3.973 4.120 0.000 0.000 0.256 71 V C 2.150 178.280 176.094 0.061 0.000 1.080 71 V CA 1.332 63.668 62.300 0.061 0.000 1.101 71 V CB -0.895 30.926 31.823 -0.004 0.000 0.698 71 V HN 0.342 nan 8.190 nan 0.000 0.477 72 K N 0.441 120.856 120.400 0.025 0.000 2.167 72 K HA 0.016 4.336 4.320 0.000 0.000 0.203 72 K C 1.991 178.599 176.600 0.013 0.000 1.052 72 K CA 1.300 57.598 56.287 0.018 0.000 0.956 72 K CB -0.012 32.492 32.500 0.006 0.000 0.735 72 K HN 0.437 nan 8.250 nan 0.000 0.451 73 K N 0.277 120.679 120.400 0.005 0.000 2.438 73 K HA 0.107 4.428 4.320 0.000 0.000 0.206 73 K C -0.246 176.331 176.600 -0.037 0.000 1.081 73 K CA -0.114 56.164 56.287 -0.015 0.000 1.053 73 K CB 1.099 33.591 32.500 -0.013 0.000 0.908 73 K HN -0.118 nan 8.250 nan 0.000 0.556 74 S N 1.789 117.474 115.700 -0.025 0.000 2.528 74 S HA 0.156 4.626 4.470 0.000 0.000 0.277 74 S C -1.408 173.117 174.600 -0.124 0.000 1.297 74 S CA -1.398 56.767 58.200 -0.058 0.000 1.052 74 S CB 0.877 64.071 63.200 -0.011 0.000 0.917 74 S HN 0.135 nan 8.310 nan 0.000 0.492 75 P HA 0.038 nan 4.420 nan 0.000 0.225 75 P C 0.121 177.243 177.300 -0.297 0.000 1.156 75 P CA 0.739 63.581 63.100 -0.429 0.000 0.787 75 P CB 0.175 31.242 31.700 -1.054 0.000 0.802 76 M N 0.178 119.672 119.600 -0.176 0.000 2.409 76 M HA 0.392 4.872 4.480 0.000 0.000 0.329 76 M C -2.432 173.786 176.300 -0.136 0.000 1.180 76 M CA -2.480 52.775 55.300 -0.075 0.000 1.053 76 M CB 1.316 33.925 32.600 0.016 0.000 1.586 76 M HN -0.354 nan 8.290 nan 0.000 0.461 77 P HA 0.119 nan 4.420 nan 0.000 0.271 77 P C -1.086 176.182 177.300 -0.053 0.000 1.226 77 P CA -0.186 62.678 63.100 -0.394 0.000 0.765 77 P CB 0.350 31.858 31.700 -0.320 0.000 0.835 78 V N 5.536 125.557 119.914 0.179 0.000 2.481 78 V HA 0.380 4.500 4.120 0.000 0.000 0.286 78 V C 0.517 176.701 176.094 0.151 0.000 1.042 78 V CA -0.389 62.009 62.300 0.164 0.000 0.928 78 V CB 1.176 33.099 31.823 0.167 0.000 0.986 78 V HN 0.396 nan 8.190 nan 0.000 0.462 79 I N 3.266 123.884 120.570 0.080 0.000 2.465 79 I HA 0.657 4.827 4.170 0.000 0.000 0.291 79 I C 0.277 176.416 176.117 0.036 0.000 1.014 79 I CA -0.618 60.715 61.300 0.056 0.000 1.093 79 I CB 1.917 39.933 38.000 0.027 0.000 1.267 79 I HN 0.701 nan 8.210 nan 0.000 0.431 80 A N 3.966 126.806 122.820 0.033 0.000 2.301 80 A HA 0.357 4.677 4.320 0.000 0.000 0.298 80 A C -0.584 177.015 177.584 0.024 0.000 1.185 80 A CA -0.374 51.683 52.037 0.032 0.000 0.830 80 A CB 0.491 19.513 19.000 0.037 0.000 1.112 80 A HN 0.718 nan 8.150 nan 0.000 0.508 81 D N 2.690 123.107 120.400 0.028 0.000 2.380 81 D HA 0.323 4.963 4.640 0.000 0.000 0.230 81 D C -0.360 175.970 176.300 0.051 0.000 1.154 81 D CA -0.217 53.794 54.000 0.019 0.000 0.859 81 D CB 0.237 41.037 40.800 0.001 0.000 1.045 81 D HN 0.216 nan 8.370 nan 0.000 0.495 82 I N 5.064 125.654 120.570 0.034 0.000 2.291 82 I HA 0.110 4.280 4.170 0.000 0.000 0.292 82 I C 1.038 177.160 176.117 0.008 0.000 1.064 82 I CA -0.174 61.150 61.300 0.040 0.000 1.269 82 I CB 0.584 38.587 38.000 0.005 0.000 1.418 82 I HN 0.656 nan 8.210 nan 0.000 0.485 83 H N 5.099 124.099 119.070 -0.118 0.000 2.320 83 H HA 0.135 4.691 4.556 0.000 0.000 0.321 83 H C 1.178 176.320 175.328 -0.310 0.000 1.141 83 H CA 1.017 56.919 56.048 -0.244 0.000 1.670 83 H CB 0.472 30.070 29.762 -0.274 0.000 1.515 83 H HN 0.369 nan 8.280 nan 0.000 0.638 84 F N 1.530 121.373 119.950 -0.179 0.000 2.053 84 F HA 0.137 4.664 4.527 0.000 0.000 0.292 84 F C 1.537 177.177 175.800 -0.267 0.000 1.125 84 F CA 0.836 58.685 58.000 -0.251 0.000 1.193 84 F CB -0.121 38.758 39.000 -0.203 0.000 0.996 84 F HN 0.115 nan 8.300 nan 0.000 0.470 85 A N 0.906 123.609 122.820 -0.195 0.000 2.260 85 A HA 0.358 4.679 4.320 0.000 0.000 0.308 85 A C -1.750 175.780 177.584 -0.091 0.000 1.254 85 A CA -1.414 50.510 52.037 -0.189 0.000 0.874 85 A CB 0.030 18.846 19.000 -0.307 0.000 1.153 85 A HN 0.056 nan 8.150 nan 0.000 0.527 86 P HA -0.095 nan 4.420 nan 0.000 0.225 86 P C 1.226 178.614 177.300 0.147 0.000 1.148 86 P CA 1.193 64.309 63.100 0.027 0.000 0.779 86 P CB 0.174 31.890 31.700 0.027 0.000 0.780 87 S N -0.712 115.125 115.700 0.227 0.000 2.399 87 S HA -0.157 4.313 4.470 0.000 0.000 0.231 87 S C 1.863 176.699 174.600 0.393 0.000 1.022 87 S CA 1.004 59.408 58.200 0.340 0.000 0.983 87 S CB -1.249 62.130 63.200 0.298 0.000 0.803 87 S HN 0.320 nan 8.310 nan 0.000 0.480 88 Y N 1.486 121.837 120.300 0.085 0.000 2.333 88 Y HA -0.147 4.403 4.550 0.000 0.000 0.290 88 Y C 2.714 178.628 175.900 0.024 0.000 1.144 88 Y CA 0.297 58.433 58.100 0.060 0.000 1.228 88 Y CB -0.288 38.204 38.460 0.054 0.000 0.985 88 Y HN 0.323 nan 8.280 nan 0.000 0.542 89 A N 0.170 123.065 122.820 0.126 0.000 1.898 89 A HA -0.167 4.153 4.320 0.000 0.000 0.216 89 A C 1.878 179.393 177.584 -0.115 0.000 1.181 89 A CA 1.314 53.312 52.037 -0.066 0.000 0.620 89 A CB -1.153 17.710 19.000 -0.229 0.000 0.819 89 A HN 0.453 nan 8.150 nan 0.000 0.442 90 F N -0.059 119.904 119.950 0.022 0.000 2.146 90 F HA -0.098 4.430 4.527 0.000 0.000 0.298 90 F C 2.120 177.914 175.800 -0.009 0.000 1.096 90 F CA 1.210 59.207 58.000 -0.005 0.000 1.275 90 F CB -0.289 38.706 39.000 -0.009 0.000 1.008 90 F HN 0.093 nan 8.300 nan 0.000 0.480 91 L N -1.125 120.206 121.223 0.181 0.000 2.093 91 L HA -0.192 4.149 4.340 0.000 0.000 0.208 91 L C 2.403 179.286 176.870 0.022 0.000 1.085 91 L CA 0.997 55.878 54.840 0.068 0.000 0.755 91 L CB -0.703 41.357 42.059 0.001 0.000 0.904 91 L HN 0.031 nan 8.230 nan 0.000 0.435 92 S N -0.449 115.263 115.700 0.021 0.000 2.368 92 S HA -0.104 4.367 4.470 0.000 0.000 0.224 92 S C 1.986 176.582 174.600 -0.007 0.000 1.029 92 S CA 1.268 59.468 58.200 0.001 0.000 0.988 92 S CB -0.160 63.048 63.200 0.013 0.000 0.838 92 S HN 0.325 nan 8.310 nan 0.000 0.462 93 M N 0.945 120.544 119.600 -0.002 0.000 2.229 93 M HA -0.065 4.415 4.480 0.000 0.000 0.264 93 M C 2.261 178.560 176.300 -0.001 0.000 1.063 93 M CA 1.106 56.401 55.300 -0.009 0.000 1.114 93 M CB -0.284 32.308 32.600 -0.013 0.000 1.387 93 M HN 0.330 nan 8.290 nan 0.000 0.420 94 E N 0.431 120.641 120.200 0.018 0.000 2.274 94 E HA -0.168 4.182 4.350 0.000 0.000 0.194 94 E C 1.421 178.014 176.600 -0.011 0.000 0.996 94 E CA 0.845 57.252 56.400 0.010 0.000 0.840 94 E CB 0.274 29.988 29.700 0.023 0.000 0.772 94 E HN 0.166 nan 8.360 nan 0.000 0.491 95 K N -0.678 119.710 120.400 -0.019 0.000 2.504 95 K HA 0.026 4.346 4.320 0.000 0.000 0.195 95 K C 0.773 177.341 176.600 -0.054 0.000 1.036 95 K CA 0.758 57.026 56.287 -0.031 0.000 0.984 95 K CB 0.339 32.823 32.500 -0.027 0.000 0.788 95 K HN 0.262 nan 8.250 nan 0.000 0.488 96 G N -0.162 108.594 108.800 -0.073 0.000 2.130 96 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 96 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 96 G C -0.178 174.570 174.900 -0.253 0.000 0.999 96 G CA -0.020 44.999 45.100 -0.134 0.000 0.686 96 G HN 0.082 nan 8.290 nan 0.000 0.515 97 V N 1.631 121.442 119.914 -0.171 0.000 2.614 97 V HA 0.224 4.345 4.120 0.000 0.000 0.291 97 V C 1.751 177.739 176.094 -0.177 0.000 1.049 97 V CA -0.144 62.059 62.300 -0.162 0.000 1.038 97 V CB 1.047 32.847 31.823 -0.039 0.000 0.980 97 V HN 0.433 nan 8.190 nan 0.000 0.481 98 H N 2.951 122.037 119.070 0.027 0.000 2.470 98 H HA 0.179 4.735 4.556 0.000 0.000 0.289 98 H C 0.936 176.293 175.328 0.048 0.000 1.033 98 H CA 0.977 57.047 56.048 0.037 0.000 1.331 98 H CB 0.639 30.420 29.762 0.032 0.000 1.414 98 H HN 0.712 nan 8.280 nan 0.000 0.545 99 G N 0.528 109.414 108.800 0.143 0.000 2.698 99 G HA2 0.507 4.467 3.960 0.000 0.000 0.293 99 G HA3 0.507 4.467 3.960 0.000 0.000 0.293 99 G C -1.115 173.822 174.900 0.062 0.000 1.437 99 G CA -0.712 44.452 45.100 0.107 0.000 0.852 99 G HN 0.182 nan 8.290 nan 0.000 0.499 100 I N -1.614 118.986 120.570 0.051 0.000 2.934 100 I HA 0.961 5.131 4.170 0.000 0.000 0.306 100 I C -0.630 175.495 176.117 0.014 0.000 1.110 100 I CA -1.643 59.667 61.300 0.018 0.000 1.019 100 I CB 2.701 40.691 38.000 -0.016 0.000 1.227 100 I HN 0.611 nan 8.210 nan 0.000 0.434 101 R N 5.293 125.786 120.500 -0.012 0.000 2.513 101 R HA 0.825 5.165 4.340 0.000 0.000 0.301 101 R C -1.554 174.715 176.300 -0.051 0.000 0.968 101 R CA -0.509 55.572 56.100 -0.033 0.000 0.872 101 R CB 1.380 31.644 30.300 -0.060 0.000 1.177 101 R HN 0.907 nan 8.270 nan 0.000 0.444 102 I N -0.244 120.281 120.570 -0.074 0.000 2.689 102 I HA 0.603 4.774 4.170 0.000 0.000 0.299 102 I C -1.074 174.937 176.117 -0.177 0.000 1.059 102 I CA -1.328 59.901 61.300 -0.118 0.000 1.055 102 I CB 2.761 40.686 38.000 -0.125 0.000 1.243 102 I HN 0.447 nan 8.210 nan 0.000 0.425 103 N N 5.808 124.384 118.700 -0.207 0.000 2.645 103 N HA 0.328 5.069 4.740 0.000 0.000 0.233 103 N C -1.890 173.411 175.510 -0.348 0.000 1.058 103 N CA -1.940 50.953 53.050 -0.263 0.000 0.942 103 N CB 0.861 39.222 38.487 -0.210 0.000 1.210 103 N HN 0.517 nan 8.380 nan 0.000 0.512 104 P HA -0.067 nan 4.420 nan 0.000 0.222 104 P C 1.307 178.241 177.300 -0.610 0.000 1.147 104 P CA 0.726 63.347 63.100 -0.798 0.000 0.790 104 P CB 0.316 31.071 31.700 -1.575 0.000 0.780 105 G N 1.268 109.820 108.800 -0.413 0.000 2.432 105 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 105 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 105 G C 1.103 176.046 174.900 0.071 0.000 1.135 105 G CA 1.002 46.162 45.100 0.101 0.000 0.767 105 G HN 0.449 nan 8.290 nan 0.000 0.550 106 N N -1.178 117.490 118.700 -0.053 0.000 2.143 106 N HA 0.169 4.910 4.740 0.000 0.000 0.229 106 N C 1.127 176.586 175.510 -0.086 0.000 1.294 106 N CA -0.373 52.648 53.050 -0.049 0.000 0.883 106 N CB -0.117 38.325 38.487 -0.076 0.000 1.148 106 N HN 0.142 nan 8.380 nan 0.000 0.511 107 I N 0.110 120.614 120.570 -0.111 0.000 3.001 107 I HA 0.269 4.440 4.170 0.000 0.000 0.268 107 I C 1.023 177.113 176.117 -0.046 0.000 1.267 107 I CA 0.934 62.166 61.300 -0.113 0.000 1.472 107 I CB -0.289 37.623 38.000 -0.146 0.000 1.089 107 I HN 0.480 nan 8.210 nan 0.000 0.468 108 G N -0.887 107.912 108.800 -0.001 0.000 2.403 108 G HA2 0.038 3.999 3.960 0.000 0.000 0.223 108 G HA3 0.038 3.999 3.960 0.000 0.000 0.223 108 G C -1.026 173.924 174.900 0.083 0.000 1.287 108 G CA -0.870 44.251 45.100 0.036 0.000 0.982 108 G HN -0.033 nan 8.290 nan 0.000 0.471 109 K N 0.389 120.841 120.400 0.087 0.000 2.118 109 K HA 0.334 4.654 4.320 0.000 0.000 0.264 109 K C 1.031 177.725 176.600 0.157 0.000 1.000 109 K CA -0.304 56.052 56.287 0.115 0.000 0.929 109 K CB 2.053 34.600 32.500 0.078 0.000 1.021 109 K HN 0.636 nan 8.250 nan 0.000 0.463 110 E N 1.777 122.105 120.200 0.214 0.000 2.160 110 E HA -0.268 4.082 4.350 0.000 0.000 0.195 110 E C 1.448 178.138 176.600 0.151 0.000 0.991 110 E CA 1.423 58.008 56.400 0.307 0.000 0.810 110 E CB 0.247 30.131 29.700 0.307 0.000 0.742 110 E HN 0.576 nan 8.360 nan 0.000 0.466 111 E N -0.058 120.180 120.200 0.063 0.000 2.085 111 E HA -0.217 4.133 4.350 0.000 0.000 0.194 111 E C 1.958 178.520 176.600 -0.062 0.000 0.994 111 E CA 1.326 57.708 56.400 -0.030 0.000 0.801 111 E CB -0.001 29.692 29.700 -0.011 0.000 0.743 111 E HN 0.249 nan 8.360 nan 0.000 0.453 112 I N 0.061 120.635 120.570 0.006 0.000 2.252 112 I HA -0.232 3.938 4.170 0.000 0.000 0.245 112 I C 2.274 178.390 176.117 -0.002 0.000 1.102 112 I CA 0.601 61.926 61.300 0.042 0.000 1.385 112 I CB -0.298 37.751 38.000 0.082 0.000 1.064 112 I HN 0.017 nan 8.210 nan 0.000 0.414 113 V N 0.652 120.560 119.914 -0.010 0.000 2.332 113 V HA -0.324 3.797 4.120 0.000 0.000 0.248 113 V C 2.646 178.600 176.094 -0.234 0.000 1.055 113 V CA 2.084 64.362 62.300 -0.037 0.000 1.038 113 V CB -0.911 31.019 31.823 0.179 0.000 0.651 113 V HN 0.415 nan 8.190 nan 0.000 0.450 114 R N 0.028 120.222 120.500 -0.511 0.000 2.091 114 R HA -0.206 4.134 4.340 0.000 0.000 0.238 114 R C 2.297 178.232 176.300 -0.608 0.000 1.136 114 R CA 2.015 57.427 56.100 -1.148 0.000 0.959 114 R CB -0.159 29.332 30.300 -1.348 0.000 0.856 114 R HN 0.652 nan 8.270 nan 0.000 0.437 115 E N -0.016 120.007 120.200 -0.296 0.000 2.152 115 E HA -0.136 4.214 4.350 0.000 0.000 0.192 115 E C 2.029 178.632 176.600 0.004 0.000 0.983 115 E CA 1.061 57.424 56.400 -0.062 0.000 0.818 115 E CB -0.024 29.744 29.700 0.113 0.000 0.758 115 E HN 0.406 nan 8.360 nan 0.000 0.467 116 I N 0.668 121.113 120.570 -0.208 0.000 2.226 116 I HA -0.258 3.912 4.170 0.000 0.000 0.245 116 I C 2.313 178.167 176.117 -0.439 0.000 1.100 116 I CA 0.844 61.807 61.300 -0.563 0.000 1.374 116 I CB -0.218 37.443 38.000 -0.564 0.000 1.057 116 I HN -0.016 nan 8.210 nan 0.000 0.413 117 V N 0.530 120.166 119.914 -0.463 0.000 2.358 117 V HA -0.251 3.869 4.120 0.000 0.000 0.246 117 V C 2.346 178.089 176.094 -0.585 0.000 1.047 117 V CA 1.834 63.737 62.300 -0.661 0.000 1.035 117 V CB -0.615 30.786 31.823 -0.703 0.000 0.658 117 V HN 0.416 nan 8.190 nan 0.000 0.452 118 E N -0.325 119.662 120.200 -0.355 0.000 2.150 118 E HA -0.255 4.095 4.350 0.000 0.000 0.193 118 E C 2.208 178.737 176.600 -0.118 0.000 0.985 118 E CA 1.175 57.457 56.400 -0.197 0.000 0.814 118 E CB -0.014 29.595 29.700 -0.152 0.000 0.752 118 E HN 0.555 nan 8.360 nan 0.000 0.466 119 E N 0.780 120.922 120.200 -0.096 0.000 2.152 119 E HA -0.089 4.262 4.350 0.000 0.000 0.192 119 E C 1.736 178.302 176.600 -0.056 0.000 0.983 119 E CA 1.098 57.489 56.400 -0.015 0.000 0.818 119 E CB -0.081 29.687 29.700 0.114 0.000 0.758 119 E HN 0.219 nan 8.360 nan 0.000 0.467 120 A N 0.620 123.339 122.820 -0.168 0.000 1.969 120 A HA -0.138 4.182 4.320 0.000 0.000 0.218 120 A C 2.115 179.725 177.584 0.043 0.000 1.169 120 A CA 1.542 53.504 52.037 -0.124 0.000 0.635 120 A CB -0.421 18.408 19.000 -0.283 0.000 0.810 120 A HN 0.199 nan 8.150 nan 0.000 0.445 121 K N -0.544 119.872 120.400 0.025 0.000 2.103 121 K HA -0.038 4.283 4.320 0.000 0.000 0.204 121 K C 2.254 178.950 176.600 0.159 0.000 1.052 121 K CA 0.887 57.336 56.287 0.270 0.000 0.945 121 K CB -0.124 32.553 32.500 0.296 0.000 0.722 121 K HN 0.389 nan 8.250 nan 0.000 0.443 122 R N -0.026 120.524 120.500 0.082 0.000 2.092 122 R HA -0.016 4.325 4.340 0.000 0.000 0.231 122 R C 2.250 178.587 176.300 0.062 0.000 1.119 122 R CA 1.249 57.387 56.100 0.064 0.000 0.970 122 R CB 0.045 30.368 30.300 0.039 0.000 0.864 122 R HN 0.128 nan 8.270 nan 0.000 0.440 123 R N -0.911 119.624 120.500 0.059 0.000 2.210 123 R HA 0.072 4.412 4.340 0.000 0.000 0.203 123 R C 0.742 177.084 176.300 0.071 0.000 1.010 123 R CA 0.648 56.779 56.100 0.050 0.000 1.008 123 R CB 0.498 30.817 30.300 0.032 0.000 0.923 123 R HN 0.342 nan 8.270 nan 0.000 0.469 124 G N 1.662 110.529 108.800 0.111 0.000 2.248 124 G HA2 -0.218 3.742 3.960 0.000 0.000 0.263 124 G HA3 -0.218 3.742 3.960 0.000 0.000 0.263 124 G C -0.345 174.644 174.900 0.148 0.000 1.082 124 G CA 0.256 45.439 45.100 0.138 0.000 0.863 124 G HN 0.269 nan 8.290 nan 0.000 0.495 125 V N -0.328 119.686 119.914 0.167 0.000 2.459 125 V HA 0.903 5.023 4.120 0.000 0.000 0.295 125 V C 0.570 176.818 176.094 0.256 0.000 1.029 125 V CA 0.057 62.453 62.300 0.159 0.000 0.874 125 V CB 1.490 33.362 31.823 0.081 0.000 0.985 125 V HN 1.770 nan 8.190 nan 0.000 0.438 126 A N 5.849 128.809 122.820 0.233 0.000 2.388 126 A HA 0.694 5.014 4.320 0.000 0.000 0.257 126 A C -0.300 177.450 177.584 0.277 0.000 1.095 126 A CA -0.300 51.908 52.037 0.285 0.000 0.791 126 A CB 0.773 19.882 19.000 0.182 0.000 1.029 126 A HN 1.270 nan 8.150 nan 0.000 0.489 127 V N 3.059 123.217 119.914 0.405 0.000 2.459 127 V HA 0.477 4.597 4.120 0.000 0.000 0.295 127 V C 0.363 176.630 176.094 0.289 0.000 1.029 127 V CA -0.750 61.745 62.300 0.325 0.000 0.874 127 V CB 1.523 33.593 31.823 0.412 0.000 0.985 127 V HN 0.932 nan 8.190 nan 0.000 0.438 128 R N 4.349 124.933 120.500 0.139 0.000 2.295 128 R HA 0.542 4.882 4.340 0.000 0.000 0.324 128 R C -0.940 175.360 176.300 0.000 0.000 0.968 128 R CA -0.608 55.531 56.100 0.066 0.000 0.837 128 R CB 0.955 31.238 30.300 -0.028 0.000 1.133 128 R HN 0.709 nan 8.270 nan 0.000 0.450 129 I N 3.656 124.198 120.570 -0.047 0.000 2.379 129 I HA 0.148 4.319 4.170 0.000 0.000 0.290 129 I C 0.971 176.983 176.117 -0.175 0.000 1.063 129 I CA -0.038 61.149 61.300 -0.188 0.000 1.351 129 I CB 1.313 39.107 38.000 -0.342 0.000 1.410 129 I HN 0.633 nan 8.210 nan 0.000 0.505 130 G N 5.992 114.682 108.800 -0.184 0.000 2.319 130 G HA2 0.485 4.446 3.960 0.000 0.000 0.308 130 G HA3 0.485 4.446 3.960 0.000 0.000 0.308 130 G C -0.941 173.855 174.900 -0.173 0.000 1.117 130 G CA -0.337 44.672 45.100 -0.152 0.000 0.903 130 G HN 0.442 nan 8.290 nan 0.000 0.436 131 V N 3.348 123.179 119.914 -0.139 0.000 2.531 131 V HA 0.818 4.938 4.120 0.000 0.000 0.301 131 V C -1.157 174.892 176.094 -0.076 0.000 1.034 131 V CA -0.901 61.334 62.300 -0.108 0.000 0.865 131 V CB 1.542 33.312 31.823 -0.089 0.000 0.995 131 V HN 0.998 nan 8.190 nan 0.000 0.424 132 N N 3.048 121.715 118.700 -0.055 0.000 2.853 132 N HA 0.402 5.143 4.740 0.000 0.000 0.258 132 N C 0.771 176.269 175.510 -0.020 0.000 1.444 132 N CA -0.233 52.795 53.050 -0.037 0.000 0.837 132 N CB 1.295 39.762 38.487 -0.034 0.000 1.489 132 N HN 0.536 nan 8.380 nan 0.000 0.529 133 S N -1.537 114.159 115.700 -0.008 0.000 2.392 133 S HA -0.150 4.321 4.470 0.000 0.000 0.232 133 S C 1.816 176.421 174.600 0.009 0.000 1.041 133 S CA 1.357 59.562 58.200 0.009 0.000 1.026 133 S CB -1.485 61.728 63.200 0.022 0.000 0.845 133 S HN 0.819 nan 8.310 nan 0.000 0.465 134 G N 1.271 110.068 108.800 -0.005 0.000 2.471 134 G HA2 -0.060 3.900 3.960 0.000 0.000 0.219 134 G HA3 -0.060 3.900 3.960 0.000 0.000 0.219 134 G C 1.520 176.407 174.900 -0.023 0.000 1.125 134 G CA 0.915 46.006 45.100 -0.015 0.000 0.775 134 G HN 0.845 nan 8.290 nan 0.000 0.548 135 S N -0.785 114.900 115.700 -0.024 0.000 2.556 135 S HA 0.356 4.826 4.470 0.000 0.000 0.216 135 S C 0.723 175.347 174.600 0.039 0.000 0.970 135 S CA -0.560 57.628 58.200 -0.020 0.000 0.912 135 S CB 0.006 63.167 63.200 -0.066 0.000 0.790 135 S HN 0.151 nan 8.310 nan 0.000 0.504 136 L N 2.533 123.781 121.223 0.041 0.000 2.410 136 L HA 0.302 4.642 4.340 0.000 0.000 0.273 136 L C -0.066 176.852 176.870 0.080 0.000 1.152 136 L CA -0.337 54.543 54.840 0.067 0.000 0.855 136 L CB 0.743 42.829 42.059 0.045 0.000 1.129 136 L HN 0.250 nan 8.230 nan 0.000 0.463 137 E N 2.916 123.179 120.200 0.104 0.000 2.373 137 E HA 0.010 4.360 4.350 0.000 0.000 0.263 137 E C 0.569 177.209 176.600 0.067 0.000 1.073 137 E CA -0.103 56.352 56.400 0.093 0.000 0.894 137 E CB 0.727 30.484 29.700 0.095 0.000 1.008 137 E HN 0.339 nan 8.360 nan 0.000 0.420 138 K N 1.489 121.923 120.400 0.056 0.000 2.152 138 K HA -0.257 4.063 4.320 0.000 0.000 0.206 138 K C 1.380 178.002 176.600 0.036 0.000 1.048 138 K CA 1.617 57.930 56.287 0.044 0.000 0.933 138 K CB 0.075 32.597 32.500 0.037 0.000 0.721 138 K HN 0.561 nan 8.250 nan 0.000 0.447 139 D N 0.794 121.212 120.400 0.031 0.000 2.088 139 D HA -0.187 4.453 4.640 0.000 0.000 0.191 139 D C 1.858 178.173 176.300 0.024 0.000 0.992 139 D CA 1.548 55.558 54.000 0.016 0.000 0.831 139 D CB -0.164 40.638 40.800 0.003 0.000 0.973 139 D HN 0.242 nan 8.370 nan 0.000 0.447 140 L N -0.268 120.990 121.223 0.058 0.000 2.217 140 L HA -0.057 4.283 4.340 0.000 0.000 0.211 140 L C 2.476 179.441 176.870 0.159 0.000 1.107 140 L CA 0.031 54.946 54.840 0.125 0.000 0.783 140 L CB -0.241 41.919 42.059 0.167 0.000 0.919 140 L HN 0.108 nan 8.230 nan 0.000 0.442 141 L N 0.077 121.360 121.223 0.101 0.000 2.131 141 L HA -0.178 4.162 4.340 0.000 0.000 0.210 141 L C 2.373 179.286 176.870 0.071 0.000 1.092 141 L CA 1.764 56.658 54.840 0.091 0.000 0.759 141 L CB -0.460 41.642 42.059 0.071 0.000 0.903 141 L HN 0.255 nan 8.230 nan 0.000 0.435 142 E N -1.355 118.867 120.200 0.038 0.000 2.299 142 E HA -0.176 4.174 4.350 0.000 0.000 0.193 142 E C 1.934 178.511 176.600 -0.039 0.000 0.998 142 E CA 0.297 56.702 56.400 0.009 0.000 0.851 142 E CB 0.127 29.828 29.700 0.001 0.000 0.795 142 E HN 0.396 nan 8.360 nan 0.000 0.492 143 K N 0.117 120.467 120.400 -0.083 0.000 2.076 143 K HA -0.098 4.222 4.320 0.000 0.000 0.204 143 K C 1.075 177.446 176.600 -0.381 0.000 1.051 143 K CA 1.103 57.230 56.287 -0.267 0.000 0.949 143 K CB 0.166 32.429 32.500 -0.395 0.000 0.726 143 K HN 0.130 nan 8.250 nan 0.000 0.443 144 Y N -1.337 118.916 120.300 -0.077 0.000 2.462 144 Y HA 0.207 4.758 4.550 0.000 0.000 0.253 144 Y C 1.577 177.390 175.900 -0.146 0.000 1.095 144 Y CA 0.291 58.303 58.100 -0.147 0.000 1.283 144 Y CB 1.315 39.636 38.460 -0.231 0.000 1.138 144 Y HN 0.362 nan 8.280 nan 0.000 0.522 145 G N 0.380 109.225 108.800 0.077 0.000 2.579 145 G HA2 -0.348 3.612 3.960 0.000 0.000 0.222 145 G HA3 -0.348 3.612 3.960 0.000 0.000 0.222 145 G C -0.038 174.983 174.900 0.203 0.000 1.201 145 G CA 0.494 45.673 45.100 0.131 0.000 0.710 145 G HN 0.470 nan 8.290 nan 0.000 0.516 146 Y N -1.322 119.036 120.300 0.097 0.000 2.644 146 Y HA 0.754 5.304 4.550 0.001 0.000 0.338 146 Y C -2.909 173.018 175.900 0.046 0.000 1.119 146 Y CA -2.606 55.530 58.100 0.060 0.000 1.060 146 Y CB 0.760 39.244 38.460 0.040 0.000 1.294 146 Y HN -0.000 nan 8.280 nan 0.000 0.472 147 P HA 0.120 nan 4.420 nan 0.000 0.235 147 P C -0.411 176.885 177.300 -0.007 0.000 1.765 147 P CA 0.023 63.141 63.100 0.028 0.000 1.034 147 P CB -0.351 31.393 31.700 0.075 0.000 1.984 148 S N 0.511 116.021 115.700 -0.317 0.000 2.608 148 S HA 0.385 4.856 4.470 0.000 0.000 0.261 148 S C 1.708 176.177 174.600 -0.218 0.000 1.314 148 S CA -0.111 57.918 58.200 -0.284 0.000 0.992 148 S CB 0.774 63.625 63.200 -0.583 0.000 0.935 148 S HN 0.233 nan 8.310 nan 0.000 0.564 149 A N 1.221 123.965 122.820 -0.126 0.000 1.917 149 A HA -0.181 4.140 4.320 0.000 0.000 0.219 149 A C 2.226 179.703 177.584 -0.177 0.000 1.182 149 A CA 1.758 53.731 52.037 -0.107 0.000 0.633 149 A CB -1.160 17.811 19.000 -0.048 0.000 0.819 149 A HN 0.997 nan 8.150 nan 0.000 0.448 150 E N -0.252 119.781 120.200 -0.279 0.000 2.208 150 E HA 0.067 4.418 4.350 0.000 0.000 0.193 150 E C 2.006 178.214 176.600 -0.654 0.000 0.988 150 E CA 0.814 57.002 56.400 -0.353 0.000 0.828 150 E CB -0.385 29.154 29.700 -0.268 0.000 0.763 150 E HN 0.518 nan 8.360 nan 0.000 0.478 151 A N 1.716 123.975 122.820 -0.935 0.000 1.873 151 A HA -0.108 4.213 4.320 0.000 0.000 0.215 151 A C 2.206 179.623 177.584 -0.278 0.000 1.186 151 A CA 0.994 52.561 52.037 -0.783 0.000 0.616 151 A CB -0.476 18.175 19.000 -0.582 0.000 0.823 151 A HN 0.162 nan 8.150 nan 0.000 0.442 152 L N -0.238 120.862 121.223 -0.205 0.000 2.046 152 L HA -0.137 4.203 4.340 0.000 0.000 0.208 152 L C 2.981 179.816 176.870 -0.059 0.000 1.077 152 L CA 1.985 56.767 54.840 -0.097 0.000 0.747 152 L CB -1.096 40.913 42.059 -0.083 0.000 0.896 152 L HN 0.407 nan 8.230 nan 0.000 0.432 153 A N -1.149 121.636 122.820 -0.058 0.000 1.930 153 A HA -0.237 4.083 4.320 0.000 0.000 0.217 153 A C 2.355 180.001 177.584 0.103 0.000 1.175 153 A CA 1.652 53.715 52.037 0.043 0.000 0.627 153 A CB -0.533 18.500 19.000 0.056 0.000 0.815 153 A HN 0.486 nan 8.150 nan 0.000 0.443 154 E N -0.438 119.784 120.200 0.037 0.000 2.072 154 E HA -0.157 4.193 4.350 0.000 0.000 0.191 154 E C 2.186 178.835 176.600 0.081 0.000 0.985 154 E CA 1.158 57.602 56.400 0.074 0.000 0.801 154 E CB -0.149 29.609 29.700 0.098 0.000 0.750 154 E HN 0.557 nan 8.360 nan 0.000 0.452 155 S N -0.320 115.424 115.700 0.074 0.000 2.370 155 S HA -0.185 4.286 4.470 0.000 0.000 0.226 155 S C 2.010 176.725 174.600 0.192 0.000 1.033 155 S CA 1.335 59.608 58.200 0.121 0.000 1.011 155 S CB -0.305 62.975 63.200 0.134 0.000 0.852 155 S HN 0.435 nan 8.310 nan 0.000 0.457 156 A N 1.162 124.060 122.820 0.130 0.000 1.902 156 A HA 0.059 4.379 4.320 0.000 0.000 0.217 156 A C 2.218 179.994 177.584 0.321 0.000 1.181 156 A CA 1.412 53.503 52.037 0.090 0.000 0.623 156 A CB -0.770 18.093 19.000 -0.228 0.000 0.818 156 A HN 0.571 nan 8.150 nan 0.000 0.443 157 L N -1.294 120.155 121.223 0.376 0.000 2.056 157 L HA -0.152 4.188 4.340 0.000 0.000 0.207 157 L C 2.781 179.715 176.870 0.107 0.000 1.078 157 L CA 1.716 56.721 54.840 0.275 0.000 0.749 157 L CB -0.381 41.758 42.059 0.133 0.000 0.901 157 L HN 0.429 nan 8.230 nan 0.000 0.433 158 R N -0.633 119.887 120.500 0.032 0.000 2.075 158 R HA -0.196 4.144 4.340 0.000 0.000 0.232 158 R C 2.170 178.346 176.300 -0.206 0.000 1.126 158 R CA 1.812 57.839 56.100 -0.123 0.000 0.963 158 R CB -0.322 29.854 30.300 -0.205 0.000 0.858 158 R HN 0.288 nan 8.270 nan 0.000 0.435 159 W N -0.300 120.938 121.300 -0.104 0.000 2.402 159 W HA -0.057 4.603 4.660 0.000 0.000 0.286 159 W C 2.768 179.042 176.519 -0.408 0.000 1.221 159 W CA 1.127 58.336 57.345 -0.228 0.000 1.257 159 W CB -0.340 28.962 29.460 -0.263 0.000 1.120 159 W HN 0.132 nan 8.180 nan 0.000 0.551 160 S N 0.882 116.564 115.700 -0.029 0.000 2.353 160 S HA -0.257 4.213 4.470 0.000 0.000 0.222 160 S C 1.807 176.426 174.600 0.032 0.000 1.035 160 S CA 1.969 60.168 58.200 -0.002 0.000 1.025 160 S CB -0.482 62.920 63.200 0.336 0.000 0.902 160 S HN 0.525 nan 8.310 nan 0.000 0.440 161 E N -0.025 120.178 120.200 0.005 0.000 2.358 161 E HA -0.042 4.308 4.350 0.000 0.000 0.195 161 E C 1.869 178.390 176.600 -0.132 0.000 1.010 161 E CA 0.576 56.962 56.400 -0.025 0.000 0.856 161 E CB -0.141 29.535 29.700 -0.040 0.000 0.795 161 E HN 0.443 nan 8.360 nan 0.000 0.504 162 K N -0.090 120.167 120.400 -0.238 0.000 2.167 162 K HA -0.014 4.306 4.320 0.000 0.000 0.203 162 K C 1.590 177.694 176.600 -0.827 0.000 1.052 162 K CA 0.823 56.775 56.287 -0.558 0.000 0.956 162 K CB -0.074 32.057 32.500 -0.616 0.000 0.735 162 K HN 0.088 nan 8.250 nan 0.000 0.451 163 F N 2.233 121.797 119.950 -0.643 0.000 2.186 163 F HA -0.107 4.420 4.527 0.000 0.000 0.299 163 F C 2.246 178.029 175.800 -0.028 0.000 1.090 163 F CA 1.006 58.804 58.000 -0.337 0.000 1.307 163 F CB -0.299 38.423 39.000 -0.463 0.000 1.019 163 F HN 0.004 nan 8.300 nan 0.000 0.489 164 E N 0.188 120.489 120.200 0.168 0.000 2.072 164 E HA -0.227 4.124 4.350 0.000 0.000 0.191 164 E C 2.140 178.798 176.600 0.096 0.000 0.985 164 E CA 1.082 57.585 56.400 0.173 0.000 0.801 164 E CB -0.378 29.399 29.700 0.129 0.000 0.750 164 E HN 0.213 nan 8.360 nan 0.000 0.452 165 K N 0.569 120.951 120.400 -0.031 0.000 2.103 165 K HA -0.151 4.169 4.320 0.000 0.000 0.207 165 K C 1.499 178.198 176.600 0.165 0.000 1.048 165 K CA 1.101 57.384 56.287 -0.008 0.000 0.930 165 K CB -0.259 32.166 32.500 -0.126 0.000 0.716 165 K HN 0.122 nan 8.250 nan 0.000 0.444 166 W N 0.334 121.692 121.300 0.097 0.000 3.180 166 W HA 0.373 5.033 4.660 0.000 0.000 0.254 166 W C 0.846 177.425 176.519 0.100 0.000 1.318 166 W CA 0.614 57.996 57.345 0.061 0.000 1.608 166 W CB -1.018 28.436 29.460 -0.011 0.000 1.124 166 W HN 0.414 nan 8.180 nan 0.000 0.694 167 G N 0.614 109.604 108.800 0.316 0.000 2.182 167 G HA2 -0.297 3.663 3.960 0.000 0.000 0.248 167 G HA3 -0.297 3.663 3.960 0.000 0.000 0.248 167 G C -0.619 174.486 174.900 0.342 0.000 1.042 167 G CA -0.365 44.892 45.100 0.261 0.000 0.775 167 G HN 0.147 nan 8.290 nan 0.000 0.501 168 F N 0.753 120.834 119.950 0.219 0.000 2.482 168 F HA 0.685 5.212 4.527 0.000 0.000 0.331 168 F C 1.044 177.083 175.800 0.399 0.000 1.115 168 F CA -0.020 58.131 58.000 0.253 0.000 0.955 168 F CB 2.053 41.174 39.000 0.202 0.000 1.136 168 F HN -0.055 nan 8.300 nan 0.000 0.452 169 T N 2.504 116.892 114.554 -0.277 0.000 2.964 169 T HA 0.061 4.411 4.350 0.000 0.000 0.249 169 T C 0.911 175.357 174.700 -0.424 0.000 1.000 169 T CA -0.059 61.932 62.100 -0.182 0.000 0.992 169 T CB -0.093 68.695 68.868 -0.132 0.000 1.087 169 T HN 0.550 nan 8.240 nan 0.000 0.489 170 N N 1.941 120.151 118.700 -0.817 0.000 3.193 170 N HA 0.100 4.840 4.740 0.000 0.000 0.312 170 N C -1.253 174.180 175.510 -0.128 0.000 1.261 170 N CA 0.018 52.780 53.050 -0.480 0.000 1.208 170 N CB -0.121 38.163 38.487 -0.337 0.000 1.471 170 N HN 0.542 nan 8.380 nan 0.000 0.548 171 Y N -1.022 119.237 120.300 -0.069 0.000 2.581 171 Y HA 0.562 5.112 4.550 0.000 0.000 0.345 171 Y C -1.200 174.749 175.900 0.081 0.000 1.036 171 Y CA -1.322 56.869 58.100 0.151 0.000 1.042 171 Y CB 0.910 39.604 38.460 0.389 0.000 1.289 171 Y HN -0.020 nan 8.280 nan 0.000 0.471 172 K N 1.325 121.854 120.400 0.215 0.000 2.444 172 K HA 0.837 5.158 4.320 0.000 0.000 0.252 172 K C -1.491 175.195 176.600 0.142 0.000 0.993 172 K CA -1.041 55.314 56.287 0.114 0.000 0.847 172 K CB 2.788 35.328 32.500 0.067 0.000 1.340 172 K HN 0.928 nan 8.250 nan 0.000 0.446 173 V N -1.684 118.262 119.914 0.053 0.000 2.960 173 V HA 0.810 4.930 4.120 0.000 0.000 0.315 173 V C -0.885 175.146 176.094 -0.105 0.000 1.087 173 V CA -0.351 61.897 62.300 -0.087 0.000 0.982 173 V CB 1.665 33.313 31.823 -0.291 0.000 1.039 173 V HN 1.041 nan 8.190 nan 0.000 0.437 174 S N 3.457 119.086 115.700 -0.119 0.000 2.536 174 S HA 0.834 5.305 4.470 0.000 0.000 0.287 174 S C -0.970 173.550 174.600 -0.133 0.000 1.101 174 S CA -0.730 57.431 58.200 -0.065 0.000 0.950 174 S CB 1.477 64.726 63.200 0.083 0.000 1.056 174 S HN 0.938 nan 8.310 nan 0.000 0.481 175 I N 2.271 122.766 120.570 -0.125 0.000 2.439 175 I HA 0.416 4.586 4.170 0.000 0.000 0.283 175 I C -0.275 175.802 176.117 -0.067 0.000 1.023 175 I CA -0.549 60.679 61.300 -0.120 0.000 1.100 175 I CB 1.868 39.774 38.000 -0.157 0.000 1.238 175 I HN 0.679 nan 8.210 nan 0.000 0.445 176 K N 5.475 125.845 120.400 -0.051 0.000 2.248 176 K HA 0.601 4.922 4.320 0.000 0.000 0.281 176 K C 0.056 176.640 176.600 -0.026 0.000 1.054 176 K CA -0.260 56.009 56.287 -0.031 0.000 0.903 176 K CB 1.171 33.658 32.500 -0.022 0.000 1.077 176 K HN 0.793 nan 8.250 nan 0.000 0.474 177 G N 1.585 110.373 108.800 -0.020 0.000 2.488 177 G HA2 0.139 4.099 3.960 0.000 0.000 0.318 177 G HA3 0.139 4.099 3.960 0.000 0.000 0.318 177 G C 0.432 175.331 174.900 -0.001 0.000 1.188 177 G CA -0.699 44.395 45.100 -0.010 0.000 0.944 177 G HN 0.671 nan 8.290 nan 0.000 0.495 178 S N -0.206 115.499 115.700 0.009 0.000 2.383 178 S HA -0.015 4.455 4.470 0.000 0.000 0.227 178 S C 0.573 175.176 174.600 0.004 0.000 1.026 178 S CA 1.630 59.836 58.200 0.010 0.000 0.981 178 S CB -0.267 62.945 63.200 0.019 0.000 0.818 178 S HN 0.864 nan 8.310 nan 0.000 0.472 179 D N -1.415 118.987 120.400 0.004 0.000 2.744 179 D HA 0.410 5.051 4.640 0.000 0.000 0.304 179 D C 0.846 177.145 176.300 -0.001 0.000 1.179 179 D CA -0.823 53.177 54.000 0.000 0.000 1.024 179 D CB 0.443 41.244 40.800 0.001 0.000 1.453 179 D HN -0.178 nan 8.370 nan 0.000 0.529 180 V N -0.156 119.756 119.914 -0.003 0.000 2.287 180 V HA -0.227 3.893 4.120 0.000 0.000 0.248 180 V C 2.376 178.470 176.094 -0.001 0.000 1.053 180 V CA 1.666 63.963 62.300 -0.005 0.000 1.027 180 V CB -0.820 30.999 31.823 -0.006 0.000 0.646 180 V HN 0.491 nan 8.190 nan 0.000 0.447 181 L N -0.647 120.578 121.223 0.003 0.000 2.046 181 L HA -0.259 4.081 4.340 0.000 0.000 0.208 181 L C 2.643 179.519 176.870 0.010 0.000 1.077 181 L CA 1.957 56.801 54.840 0.007 0.000 0.747 181 L CB -0.535 41.529 42.059 0.009 0.000 0.896 181 L HN 0.420 nan 8.230 nan 0.000 0.432 182 Q N -0.073 119.733 119.800 0.011 0.000 2.123 182 Q HA -0.207 4.133 4.340 0.000 0.000 0.199 182 Q C 2.109 178.108 176.000 -0.000 0.000 0.966 182 Q CA 1.211 57.021 55.803 0.011 0.000 0.845 182 Q CB -0.000 28.750 28.738 0.021 0.000 0.907 182 Q HN 0.464 nan 8.270 nan 0.000 0.439 183 N N -0.254 118.444 118.700 -0.004 0.000 2.104 183 N HA -0.160 4.581 4.740 0.000 0.000 0.190 183 N C 1.777 177.282 175.510 -0.009 0.000 1.024 183 N CA 1.477 54.519 53.050 -0.012 0.000 0.853 183 N CB 0.063 38.541 38.487 -0.015 0.000 1.008 183 N HN 0.099 nan 8.380 nan 0.000 0.424 184 V N 1.554 121.468 119.914 -0.001 0.000 2.237 184 V HA -0.198 3.922 4.120 0.000 0.000 0.245 184 V C 2.717 178.819 176.094 0.013 0.000 1.046 184 V CA 1.726 64.031 62.300 0.008 0.000 1.007 184 V CB -0.637 31.194 31.823 0.014 0.000 0.638 184 V HN 0.349 nan 8.190 nan 0.000 0.445 185 R N -0.167 120.340 120.500 0.011 0.000 2.091 185 R HA -0.181 4.159 4.340 0.000 0.000 0.238 185 R C 2.311 178.618 176.300 0.011 0.000 1.136 185 R CA 1.703 57.810 56.100 0.012 0.000 0.959 185 R CB -0.472 29.833 30.300 0.008 0.000 0.856 185 R HN 0.521 nan 8.270 nan 0.000 0.437 186 A N 1.036 123.856 122.820 -0.001 0.000 1.902 186 A HA -0.160 4.160 4.320 0.000 0.000 0.217 186 A C 1.811 179.414 177.584 0.032 0.000 1.181 186 A CA 1.530 53.564 52.037 -0.004 0.000 0.623 186 A CB -0.564 18.416 19.000 -0.032 0.000 0.818 186 A HN 0.408 nan 8.150 nan 0.000 0.443 187 N N -0.440 118.274 118.700 0.024 0.000 2.244 187 N HA -0.111 4.629 4.740 0.000 0.000 0.183 187 N C 1.653 177.224 175.510 0.102 0.000 1.016 187 N CA 1.361 54.443 53.050 0.053 0.000 0.866 187 N CB -0.258 38.238 38.487 0.014 0.000 0.980 187 N HN 0.410 nan 8.380 nan 0.000 0.430 188 L N 1.679 122.940 121.223 0.063 0.000 2.027 188 L HA -0.012 4.328 4.340 0.000 0.000 0.206 188 L C 2.017 178.921 176.870 0.058 0.000 1.074 188 L CA 1.237 56.108 54.840 0.052 0.000 0.745 188 L CB -0.544 41.534 42.059 0.032 0.000 0.898 188 L HN 0.042 nan 8.230 nan 0.000 0.433 189 I N -1.388 119.220 120.570 0.063 0.000 2.226 189 I HA -0.325 3.845 4.170 0.000 0.000 0.245 189 I C 2.331 178.496 176.117 0.080 0.000 1.100 189 I CA 1.641 62.974 61.300 0.055 0.000 1.374 189 I CB -0.427 37.599 38.000 0.042 0.000 1.057 189 I HN 0.282 nan 8.210 nan 0.000 0.413 190 F N 1.624 121.563 119.950 -0.019 0.000 2.146 190 F HA -0.199 4.328 4.527 0.000 0.000 0.298 190 F C 2.497 178.288 175.800 -0.014 0.000 1.096 190 F CA 1.418 59.410 58.000 -0.014 0.000 1.275 190 F CB -0.289 38.705 39.000 -0.010 0.000 1.008 190 F HN -0.005 nan 8.300 nan 0.000 0.480 191 A N -0.032 122.864 122.820 0.126 0.000 1.940 191 A HA -0.216 4.104 4.320 0.000 0.000 0.219 191 A C 2.050 179.590 177.584 -0.073 0.000 1.176 191 A CA 1.973 54.028 52.037 0.031 0.000 0.631 191 A CB -0.818 18.222 19.000 0.067 0.000 0.814 191 A HN 0.581 nan 8.150 nan 0.000 0.446 192 E N -1.262 118.901 120.200 -0.062 0.000 2.358 192 E HA -0.019 4.331 4.350 0.000 0.000 0.195 192 E C 1.698 178.235 176.600 -0.104 0.000 1.010 192 E CA 0.394 56.753 56.400 -0.068 0.000 0.856 192 E CB 0.048 29.724 29.700 -0.039 0.000 0.795 192 E HN 0.484 nan 8.360 nan 0.000 0.504 193 R N -0.284 120.117 120.500 -0.165 0.000 2.397 193 R HA 0.158 4.498 4.340 0.000 0.000 0.241 193 R C 0.004 176.150 176.300 -0.257 0.000 0.914 193 R CA 0.224 56.214 56.100 -0.183 0.000 1.071 193 R CB 1.101 31.304 30.300 -0.160 0.000 1.116 193 R HN -0.119 nan 8.270 nan 0.000 0.524 194 T N -0.879 113.484 114.554 -0.319 0.000 2.749 194 T HA 0.050 4.400 4.350 0.000 0.000 0.310 194 T C -1.480 173.080 174.700 -0.233 0.000 1.496 194 T CA -0.788 61.118 62.100 -0.324 0.000 1.006 194 T CB 1.399 69.939 68.868 -0.546 0.000 1.457 194 T HN 0.191 nan 8.240 nan 0.000 0.497 195 D N 1.257 121.557 120.400 -0.167 0.000 2.501 195 D HA 0.216 4.856 4.640 0.000 0.000 0.226 195 D C 0.254 176.496 176.300 -0.097 0.000 1.198 195 D CA -0.105 53.828 54.000 -0.112 0.000 0.830 195 D CB -0.141 40.606 40.800 -0.089 0.000 1.014 195 D HN 0.244 nan 8.370 nan 0.000 0.496 196 V N 1.871 121.730 119.914 -0.093 0.000 2.488 196 V HA 0.226 4.346 4.120 0.000 0.000 0.277 196 V C -1.989 174.150 176.094 0.075 0.000 1.046 196 V CA -1.367 60.911 62.300 -0.036 0.000 0.986 196 V CB 1.124 32.997 31.823 0.083 0.000 0.989 196 V HN 0.023 nan 8.190 nan 0.000 0.475 197 P HA 0.132 nan 4.420 nan 0.000 0.266 197 P C -0.694 176.657 177.300 0.084 0.000 1.195 197 P CA 0.195 63.311 63.100 0.027 0.000 0.768 197 P CB 0.427 32.119 31.700 -0.014 0.000 0.838 198 L N 3.030 124.299 121.223 0.077 0.000 2.329 198 L HA 0.365 4.706 4.340 0.000 0.000 0.279 198 L C 0.582 177.487 176.870 0.058 0.000 1.014 198 L CA -0.691 54.186 54.840 0.062 0.000 0.814 198 L CB 1.234 43.330 42.059 0.062 0.000 1.257 198 L HN 0.490 nan 8.230 nan 0.000 0.424 199 H N 5.355 124.405 119.070 -0.034 0.000 2.552 199 H HA 0.475 5.031 4.556 0.000 0.000 0.311 199 H C -1.002 174.300 175.328 -0.043 0.000 1.071 199 H CA -0.575 55.452 56.048 -0.034 0.000 1.307 199 H CB 1.253 30.996 29.762 -0.031 0.000 1.416 199 H HN 0.585 nan 8.280 nan 0.000 0.464 200 I N 2.041 122.327 120.570 -0.474 0.000 2.603 200 I HA 0.832 5.002 4.170 0.000 0.000 0.300 200 I C -0.318 175.569 176.117 -0.385 0.000 1.017 200 I CA -0.727 60.384 61.300 -0.316 0.000 1.098 200 I CB 2.384 40.286 38.000 -0.163 0.000 1.279 200 I HN 0.694 nan 8.210 nan 0.000 0.437 201 G N 4.999 113.676 108.800 -0.203 0.000 2.361 201 G HA2 0.355 4.315 3.960 0.000 0.000 0.299 201 G HA3 0.355 4.315 3.960 0.000 0.000 0.299 201 G C -1.651 173.211 174.900 -0.063 0.000 1.544 201 G CA -0.881 44.138 45.100 -0.133 0.000 0.860 201 G HN 0.507 nan 8.290 nan 0.000 0.610 202 I N 2.332 122.877 120.570 -0.041 0.000 2.321 202 I HA 0.265 4.436 4.170 0.000 0.000 0.291 202 I C 1.906 178.016 176.117 -0.011 0.000 0.998 202 I CA -0.162 61.124 61.300 -0.023 0.000 1.227 202 I CB 0.480 38.468 38.000 -0.020 0.000 1.368 202 I HN 0.799 nan 8.210 nan 0.000 0.466 203 T N 2.215 116.766 114.554 -0.006 0.000 2.770 203 T HA -0.011 4.339 4.350 0.000 0.000 0.263 203 T C 0.734 175.432 174.700 -0.002 0.000 1.039 203 T CA 0.815 62.915 62.100 0.000 0.000 1.142 203 T CB -0.066 68.802 68.868 -0.000 0.000 0.868 203 T HN 0.568 nan 8.240 nan 0.000 0.435 204 E N 1.165 121.363 120.200 -0.004 0.000 2.989 204 E HA 0.575 4.925 4.350 0.000 0.000 0.224 204 E C 0.968 177.566 176.600 -0.004 0.000 1.175 204 E CA -0.292 56.106 56.400 -0.003 0.000 1.300 204 E CB 0.805 30.503 29.700 -0.002 0.000 1.422 204 E HN 0.540 nan 8.360 nan 0.000 0.439 205 A N 1.541 124.358 122.820 -0.004 0.000 1.968 205 A HA 0.249 4.569 4.320 0.000 0.000 0.217 205 A C 1.214 178.796 177.584 -0.003 0.000 1.169 205 A CA 1.245 53.279 52.037 -0.005 0.000 0.638 205 A CB -0.051 18.945 19.000 -0.006 0.000 0.812 205 A HN 0.601 nan 8.150 nan 0.000 0.446 206 G N -2.418 106.381 108.800 -0.002 0.000 2.343 206 G HA2 0.149 4.109 3.960 0.000 0.000 0.562 206 G HA3 0.149 4.109 3.960 0.000 0.000 0.562 206 G C -0.544 174.357 174.900 0.000 0.000 1.269 206 G CA -0.393 44.707 45.100 -0.001 0.000 1.011 206 G HN 0.418 nan 8.290 nan 0.000 0.498 207 M N 1.200 120.800 119.600 0.001 0.000 2.300 207 M HA 0.542 5.022 4.480 0.000 0.000 0.348 207 M C 1.235 177.537 176.300 0.002 0.000 1.151 207 M CA 0.542 55.843 55.300 0.002 0.000 1.046 207 M CB 1.023 33.625 32.600 0.003 0.000 1.647 207 M HN 2.487 nan 8.290 nan 0.000 0.451 208 G N 1.839 110.641 108.800 0.003 0.000 2.583 208 G HA2 -0.312 3.648 3.960 0.000 0.000 0.292 208 G HA3 -0.312 3.648 3.960 0.000 0.000 0.292 208 G C 0.614 175.516 174.900 0.002 0.000 1.203 208 G CA 0.606 45.708 45.100 0.003 0.000 0.987 208 G HN 0.665 nan 8.290 nan 0.000 0.554 209 T N 1.309 115.864 114.554 0.002 0.000 2.746 209 T HA -0.070 4.280 4.350 0.000 0.000 0.267 209 T C 2.292 176.991 174.700 -0.001 0.000 1.039 209 T CA 2.045 64.146 62.100 0.001 0.000 1.142 209 T CB -0.278 68.590 68.868 0.000 0.000 0.866 209 T HN 0.576 nan 8.240 nan 0.000 0.444 210 K N 0.583 120.982 120.400 -0.001 0.000 2.074 210 K HA -0.088 4.232 4.320 0.000 0.000 0.209 210 K C 2.654 179.252 176.600 -0.003 0.000 1.048 210 K CA 1.393 57.678 56.287 -0.002 0.000 0.926 210 K CB -0.570 31.929 32.500 -0.002 0.000 0.713 210 K HN 0.419 nan 8.250 nan 0.000 0.444 211 G N 1.398 110.197 108.800 -0.002 0.000 2.418 211 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 211 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 211 G C 1.528 176.427 174.900 -0.003 0.000 1.158 211 G CA 0.598 45.697 45.100 -0.002 0.000 0.771 211 G HN 0.137 nan 8.290 nan 0.000 0.545 212 I N 0.471 121.040 120.570 -0.001 0.000 2.163 212 I HA -0.163 4.007 4.170 0.000 0.000 0.243 212 I C 2.671 178.785 176.117 -0.004 0.000 1.085 212 I CA 0.851 62.150 61.300 -0.001 0.000 1.347 212 I CB -0.159 37.842 38.000 0.002 0.000 1.044 212 I HN 0.155 nan 8.210 nan 0.000 0.408 213 I N 0.457 121.024 120.570 -0.005 0.000 2.142 213 I HA -0.338 3.832 4.170 0.000 0.000 0.240 213 I C 2.612 178.724 176.117 -0.009 0.000 1.078 213 I CA 1.548 62.844 61.300 -0.007 0.000 1.343 213 I CB -0.349 37.647 38.000 -0.007 0.000 1.046 213 I HN 0.147 nan 8.210 nan 0.000 0.405 214 K N 0.527 120.922 120.400 -0.009 0.000 2.057 214 K HA -0.160 4.160 4.320 0.000 0.000 0.207 214 K C 2.273 178.865 176.600 -0.013 0.000 1.049 214 K CA 1.725 58.006 56.287 -0.010 0.000 0.931 214 K CB 0.029 32.524 32.500 -0.008 0.000 0.714 214 K HN 0.175 nan 8.250 nan 0.000 0.440 215 S N 0.244 115.936 115.700 -0.013 0.000 2.356 215 S HA -0.114 4.356 4.470 0.000 0.000 0.223 215 S C 1.970 176.558 174.600 -0.020 0.000 1.032 215 S CA 1.545 59.734 58.200 -0.018 0.000 1.005 215 S CB -0.222 62.968 63.200 -0.016 0.000 0.867 215 S HN 0.301 nan 8.310 nan 0.000 0.449 216 S N 1.175 116.866 115.700 -0.015 0.000 2.370 216 S HA -0.088 4.382 4.470 0.000 0.000 0.226 216 S C 2.023 176.614 174.600 -0.016 0.000 1.033 216 S CA 1.165 59.357 58.200 -0.014 0.000 1.011 216 S CB -0.484 62.710 63.200 -0.010 0.000 0.852 216 S HN 0.315 nan 8.310 nan 0.000 0.457 217 V N 1.663 121.567 119.914 -0.016 0.000 2.237 217 V HA -0.144 3.976 4.120 0.000 0.000 0.245 217 V C 2.703 178.788 176.094 -0.014 0.000 1.046 217 V CA 2.044 64.333 62.300 -0.017 0.000 1.007 217 V CB -1.603 30.210 31.823 -0.017 0.000 0.638 217 V HN 0.572 nan 8.190 nan 0.000 0.445 218 G N -0.170 108.621 108.800 -0.015 0.000 2.446 218 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 218 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 218 G C 1.575 176.465 174.900 -0.017 0.000 1.168 218 G CA 1.326 46.416 45.100 -0.016 0.000 0.771 218 G HN 0.500 nan 8.290 nan 0.000 0.551 219 I N 1.080 121.635 120.570 -0.025 0.000 2.406 219 I HA 0.025 4.195 4.170 0.000 0.000 0.249 219 I C 3.078 179.189 176.117 -0.010 0.000 1.122 219 I CA 0.750 62.031 61.300 -0.032 0.000 1.431 219 I CB -0.427 37.543 38.000 -0.050 0.000 1.087 219 I HN 0.232 nan 8.210 nan 0.000 0.424 220 G N 1.485 110.283 108.800 -0.003 0.000 2.440 220 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 220 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 220 G C 1.694 176.622 174.900 0.048 0.000 1.154 220 G CA 0.807 45.916 45.100 0.014 0.000 0.767 220 G HN 0.296 nan 8.290 nan 0.000 0.552 221 I N 0.253 120.843 120.570 0.034 0.000 2.142 221 I HA -0.140 4.030 4.170 0.000 0.000 0.240 221 I C 2.758 178.939 176.117 0.107 0.000 1.078 221 I CA 0.790 62.131 61.300 0.069 0.000 1.343 221 I CB -0.256 37.764 38.000 0.034 0.000 1.046 221 I HN 0.117 nan 8.210 nan 0.000 0.405 222 L N -0.355 120.900 121.223 0.053 0.000 2.046 222 L HA -0.232 4.109 4.340 0.000 0.000 0.208 222 L C 2.500 179.389 176.870 0.032 0.000 1.077 222 L CA 0.876 55.737 54.840 0.035 0.000 0.747 222 L CB -0.461 41.600 42.059 0.003 0.000 0.896 222 L HN 0.250 nan 8.230 nan 0.000 0.432 223 L N -0.988 120.255 121.223 0.034 0.000 2.046 223 L HA -0.254 4.086 4.340 0.000 0.000 0.208 223 L C 2.409 179.312 176.870 0.055 0.000 1.077 223 L CA 1.741 56.597 54.840 0.027 0.000 0.747 223 L CB -1.069 41.002 42.059 0.020 0.000 0.896 223 L HN 0.238 nan 8.230 nan 0.000 0.432 224 Y N -0.356 119.934 120.300 -0.017 0.000 2.274 224 Y HA -0.195 4.355 4.550 0.001 0.000 0.290 224 Y C 2.138 178.031 175.900 -0.010 0.000 1.145 224 Y CA 1.459 59.552 58.100 -0.012 0.000 1.203 224 Y CB -0.208 38.245 38.460 -0.011 0.000 0.984 224 Y HN 0.145 nan 8.280 nan 0.000 0.533 225 M N -0.224 119.323 119.600 -0.088 0.000 2.581 225 M HA 0.206 4.686 4.480 0.000 0.000 0.224 225 M C 1.317 177.543 176.300 -0.123 0.000 1.171 225 M CA 0.754 55.959 55.300 -0.159 0.000 0.993 225 M CB -0.097 32.492 32.600 -0.019 0.000 1.685 225 M HN 0.462 nan 8.290 nan 0.000 0.479 226 G N 1.907 110.640 108.800 -0.113 0.000 2.160 226 G HA2 -0.252 3.708 3.960 0.000 0.000 0.251 226 G HA3 -0.252 3.708 3.960 0.000 0.000 0.251 226 G C -0.071 174.802 174.900 -0.044 0.000 1.008 226 G CA -0.012 45.040 45.100 -0.079 0.000 0.724 226 G HN 0.516 nan 8.290 nan 0.000 0.514 227 I N 0.200 120.754 120.570 -0.027 0.000 2.412 227 I HA 0.661 4.832 4.170 0.000 0.000 0.296 227 I C 0.729 176.837 176.117 -0.015 0.000 0.987 227 I CA -0.080 61.214 61.300 -0.010 0.000 1.180 227 I CB 1.981 39.985 38.000 0.007 0.000 1.340 227 I HN 0.832 nan 8.210 nan 0.000 0.455 228 G N 4.015 112.807 108.800 -0.012 0.000 3.400 228 G HA2 -0.087 3.873 3.960 0.000 0.000 0.679 228 G HA3 -0.087 3.873 3.960 0.000 0.000 0.679 228 G C -0.860 174.023 174.900 -0.028 0.000 1.239 228 G CA -0.747 44.334 45.100 -0.031 0.000 1.049 228 G HN 0.753 nan 8.290 nan 0.000 0.539 229 D N -0.205 120.186 120.400 -0.016 0.000 2.423 229 D HA 0.328 4.968 4.640 0.000 0.000 0.212 229 D C 1.148 177.444 176.300 -0.007 0.000 1.060 229 D CA 1.204 55.198 54.000 -0.009 0.000 0.872 229 D CB 1.152 41.954 40.800 0.003 0.000 1.012 229 D HN 0.620 nan 8.370 nan 0.000 0.503 230 T N -0.044 114.508 114.554 -0.003 0.000 2.933 230 T HA 0.561 4.911 4.350 0.000 0.000 0.305 230 T C -1.768 172.874 174.700 -0.097 0.000 1.092 230 T CA -0.686 61.421 62.100 0.012 0.000 1.008 230 T CB 1.422 70.367 68.868 0.128 0.000 1.102 230 T HN -0.232 nan 8.240 nan 0.000 0.469 231 V N 4.853 124.695 119.914 -0.119 0.000 2.656 231 V HA 0.721 4.841 4.120 0.000 0.000 0.307 231 V C -0.180 175.825 176.094 -0.148 0.000 1.051 231 V CA -0.964 61.203 62.300 -0.220 0.000 0.893 231 V CB 1.951 33.672 31.823 -0.170 0.000 0.999 231 V HN 0.853 nan 8.190 nan 0.000 0.426 232 R N 2.707 123.088 120.500 -0.198 0.000 2.532 232 R HA 0.663 5.004 4.340 0.000 0.000 0.297 232 R C -1.721 174.549 176.300 -0.050 0.000 0.984 232 R CA -0.421 55.662 56.100 -0.028 0.000 0.884 232 R CB 2.191 32.586 30.300 0.159 0.000 1.182 232 R HN 0.558 nan 8.270 nan 0.000 0.442 233 V N 2.963 122.861 119.914 -0.027 0.000 2.498 233 V HA 0.223 4.343 4.120 0.000 0.000 0.279 233 V C 0.109 176.204 176.094 0.002 0.000 1.048 233 V CA -0.145 62.143 62.300 -0.019 0.000 0.967 233 V CB 1.618 33.432 31.823 -0.015 0.000 0.988 233 V HN 0.703 nan 8.190 nan 0.000 0.473 234 S N 6.133 121.833 115.700 0.001 0.000 2.520 234 S HA 0.645 5.115 4.470 0.000 0.000 0.324 234 S C -0.650 173.953 174.600 0.004 0.000 1.069 234 S CA -0.409 57.796 58.200 0.008 0.000 1.121 234 S CB 0.443 63.649 63.200 0.010 0.000 0.971 234 S HN 0.385 nan 8.310 nan 0.000 0.463 235 L N 1.859 123.086 121.223 0.007 0.000 2.341 235 L HA 0.519 4.860 4.340 0.000 0.000 0.267 235 L C 1.495 178.369 176.870 0.006 0.000 1.009 235 L CA -0.202 54.641 54.840 0.006 0.000 0.819 235 L CB 1.425 43.489 42.059 0.008 0.000 1.323 235 L HN 0.517 nan 8.230 nan 0.000 0.425 236 T N -0.357 114.200 114.554 0.005 0.000 3.118 236 T HA -0.026 4.324 4.350 0.000 0.000 0.260 236 T C 0.735 175.439 174.700 0.006 0.000 1.139 236 T CA 0.382 62.485 62.100 0.005 0.000 1.085 236 T CB -0.300 68.570 68.868 0.004 0.000 0.934 236 T HN 0.551 nan 8.240 nan 0.000 0.518 237 D N 0.870 121.274 120.400 0.007 0.000 2.289 237 D HA 0.011 4.651 4.640 0.000 0.000 0.266 237 D C 0.015 176.321 176.300 0.011 0.000 1.243 237 D CA -0.210 53.796 54.000 0.009 0.000 1.019 237 D CB 0.353 41.159 40.800 0.009 0.000 1.126 237 D HN 0.203 nan 8.370 nan 0.000 0.541 238 D N -0.453 119.954 120.400 0.012 0.000 2.389 238 D HA 0.024 4.665 4.640 0.000 0.000 0.247 238 D C -1.498 174.814 176.300 0.019 0.000 1.128 238 D CA -1.294 52.715 54.000 0.015 0.000 0.884 238 D CB 1.575 42.383 40.800 0.015 0.000 1.194 238 D HN 0.104 nan 8.370 nan 0.000 0.441 239 P HA -0.139 nan 4.420 nan 0.000 0.219 239 P C 1.650 178.971 177.300 0.036 0.000 1.146 239 P CA 0.533 63.650 63.100 0.028 0.000 0.808 239 P CB 0.336 32.053 31.700 0.028 0.000 0.779 240 V N 0.164 120.098 119.914 0.034 0.000 2.343 240 V HA -0.191 3.929 4.120 0.000 0.000 0.247 240 V C 2.780 178.899 176.094 0.040 0.000 1.051 240 V CA 1.646 63.970 62.300 0.039 0.000 1.036 240 V CB -1.158 30.683 31.823 0.030 0.000 0.654 240 V HN -0.037 nan 8.190 nan 0.000 0.451 241 V N -0.011 119.922 119.914 0.031 0.000 2.407 241 V HA -0.274 3.846 4.120 0.000 0.000 0.248 241 V C 2.392 178.508 176.094 0.036 0.000 1.055 241 V CA 2.023 64.341 62.300 0.030 0.000 1.049 241 V CB -0.747 31.088 31.823 0.021 0.000 0.662 241 V HN 0.640 nan 8.190 nan 0.000 0.455 242 E N 0.080 120.300 120.200 0.034 0.000 2.085 242 E HA -0.192 4.158 4.350 0.000 0.000 0.194 242 E C 2.253 178.880 176.600 0.044 0.000 0.994 242 E CA 1.654 58.073 56.400 0.031 0.000 0.801 242 E CB -0.293 29.424 29.700 0.027 0.000 0.743 242 E HN 0.493 nan 8.360 nan 0.000 0.453 243 V N 1.527 121.482 119.914 0.070 0.000 2.343 243 V HA -0.253 3.867 4.120 0.000 0.000 0.247 243 V C 2.048 178.261 176.094 0.197 0.000 1.051 243 V CA 1.937 64.313 62.300 0.126 0.000 1.036 243 V CB -0.528 31.384 31.823 0.148 0.000 0.654 243 V HN 0.225 nan 8.190 nan 0.000 0.451 244 E N 0.035 120.314 120.200 0.131 0.000 2.110 244 E HA -0.185 4.165 4.350 0.000 0.000 0.193 244 E C 2.301 178.965 176.600 0.107 0.000 0.988 244 E CA 1.837 58.307 56.400 0.116 0.000 0.804 244 E CB -0.278 29.455 29.700 0.055 0.000 0.745 244 E HN 0.610 nan 8.360 nan 0.000 0.458 245 T N 0.829 115.424 114.554 0.068 0.000 2.737 245 T HA -0.139 4.211 4.350 0.000 0.000 0.265 245 T C 2.044 176.763 174.700 0.032 0.000 1.038 245 T CA 1.163 63.288 62.100 0.042 0.000 1.144 245 T CB -0.292 68.588 68.868 0.021 0.000 0.866 245 T HN 0.252 nan 8.240 nan 0.000 0.434 246 A N 0.518 123.344 122.820 0.011 0.000 1.917 246 A HA -0.147 4.173 4.320 0.000 0.000 0.219 246 A C 2.081 179.608 177.584 -0.096 0.000 1.182 246 A CA 1.618 53.613 52.037 -0.070 0.000 0.633 246 A CB -1.170 17.750 19.000 -0.133 0.000 0.819 246 A HN 0.609 nan 8.150 nan 0.000 0.448 247 Y N -0.076 120.220 120.300 -0.008 0.000 2.293 247 Y HA -0.134 4.416 4.550 0.000 0.000 0.291 247 Y C 2.645 178.541 175.900 -0.006 0.000 1.137 247 Y CA 1.395 59.490 58.100 -0.008 0.000 1.202 247 Y CB 0.115 38.568 38.460 -0.012 0.000 0.990 247 Y HN 0.298 nan 8.280 nan 0.000 0.537 248 E N 0.188 120.471 120.200 0.138 0.000 2.072 248 E HA -0.152 4.198 4.350 0.000 0.000 0.190 248 E C 2.252 178.879 176.600 0.045 0.000 0.982 248 E CA 1.009 57.456 56.400 0.078 0.000 0.803 248 E CB -0.360 29.372 29.700 0.054 0.000 0.755 248 E HN 0.530 nan 8.360 nan 0.000 0.453 249 I N 0.982 121.566 120.570 0.023 0.000 2.163 249 I HA -0.304 3.866 4.170 0.000 0.000 0.243 249 I C 2.471 178.592 176.117 0.006 0.000 1.085 249 I CA 1.106 62.408 61.300 0.004 0.000 1.347 249 I CB -0.330 37.660 38.000 -0.016 0.000 1.044 249 I HN 0.040 nan 8.210 nan 0.000 0.408 250 L N 0.379 121.599 121.223 -0.005 0.000 2.141 250 L HA -0.205 4.135 4.340 0.000 0.000 0.209 250 L C 2.583 179.473 176.870 0.033 0.000 1.094 250 L CA 1.283 56.120 54.840 -0.004 0.000 0.763 250 L CB -0.493 41.537 42.059 -0.049 0.000 0.908 250 L HN 0.201 nan 8.230 nan 0.000 0.437 251 K N 0.106 120.540 120.400 0.057 0.000 2.097 251 K HA -0.172 4.148 4.320 0.000 0.000 0.205 251 K C 2.363 178.988 176.600 0.042 0.000 1.050 251 K CA 1.527 57.850 56.287 0.060 0.000 0.938 251 K CB 0.000 32.543 32.500 0.071 0.000 0.718 251 K HN 0.357 nan 8.250 nan 0.000 0.442 252 S N 0.590 116.310 115.700 0.034 0.000 2.399 252 S HA -0.124 4.346 4.470 0.000 0.000 0.231 252 S C 1.680 176.300 174.600 0.033 0.000 1.022 252 S CA 0.974 59.191 58.200 0.028 0.000 0.983 252 S CB -0.321 62.890 63.200 0.019 0.000 0.803 252 S HN 0.329 nan 8.310 nan 0.000 0.480 253 L N 1.015 122.261 121.223 0.038 0.000 2.628 253 L HA 0.386 4.727 4.340 0.000 0.000 0.229 253 L C 1.548 178.444 176.870 0.043 0.000 1.137 253 L CA 0.179 55.049 54.840 0.050 0.000 0.909 253 L CB -0.445 41.650 42.059 0.060 0.000 1.137 253 L HN 0.537 nan 8.230 nan 0.000 0.470 254 G N 0.580 109.404 108.800 0.040 0.000 2.221 254 G HA2 -0.281 3.679 3.960 0.000 0.000 0.265 254 G HA3 -0.281 3.679 3.960 0.000 0.000 0.265 254 G C 0.623 175.544 174.900 0.035 0.000 1.041 254 G CA 0.547 45.671 45.100 0.039 0.000 0.807 254 G HN 0.372 nan 8.290 nan 0.000 0.502 255 L N -1.983 119.259 121.223 0.032 0.000 2.286 255 L HA 0.432 4.772 4.340 0.000 0.000 0.203 255 L C 1.553 178.442 176.870 0.032 0.000 1.068 255 L CA 0.481 55.334 54.840 0.022 0.000 0.811 255 L CB -0.048 42.014 42.059 0.005 0.000 0.989 255 L HN 0.116 nan 8.230 nan 0.000 0.467 256 R N 0.333 120.864 120.500 0.052 0.000 2.774 256 R HA 0.591 4.931 4.340 0.000 0.000 0.272 256 R C -1.191 175.217 176.300 0.180 0.000 1.000 256 R CA -0.584 55.582 56.100 0.110 0.000 0.906 256 R CB 2.546 32.894 30.300 0.080 0.000 1.227 256 R HN 0.134 nan 8.270 nan 0.000 0.468 257 R N -0.099 120.528 120.500 0.211 0.000 2.716 257 R HA 0.553 4.894 4.340 0.000 0.000 0.271 257 R C -1.019 175.268 176.300 -0.021 0.000 1.028 257 R CA -1.038 55.148 56.100 0.143 0.000 0.883 257 R CB 1.761 32.096 30.300 0.058 0.000 1.250 257 R HN 0.373 nan 8.270 nan 0.000 0.465 258 R N 0.830 121.214 120.500 -0.193 0.000 2.338 258 R HA 0.488 4.828 4.340 0.000 0.000 0.317 258 R C -0.005 176.207 176.300 -0.147 0.000 0.968 258 R CA 0.187 56.115 56.100 -0.286 0.000 0.849 258 R CB 1.738 31.755 30.300 -0.471 0.000 1.128 258 R HN 1.008 nan 8.270 nan 0.000 0.448 259 G N 1.134 109.865 108.800 -0.115 0.000 2.796 259 G HA2 -0.279 3.681 3.960 0.000 0.000 0.226 259 G HA3 -0.279 3.681 3.960 0.000 0.000 0.226 259 G C -0.441 174.430 174.900 -0.047 0.000 1.381 259 G CA -0.407 44.648 45.100 -0.075 0.000 0.867 259 G HN 0.505 nan 8.290 nan 0.000 0.552 260 V N 0.395 120.287 119.914 -0.036 0.000 2.740 260 V HA 0.504 4.625 4.120 0.000 0.000 0.303 260 V C 0.736 176.819 176.094 -0.018 0.000 1.054 260 V CA 1.096 63.381 62.300 -0.024 0.000 1.106 260 V CB 1.441 33.250 31.823 -0.024 0.000 0.957 260 V HN 0.933 nan 8.190 nan 0.000 0.486 261 E N 5.932 126.127 120.200 -0.009 0.000 2.182 261 E HA 0.431 4.781 4.350 0.000 0.000 0.258 261 E C -1.131 175.469 176.600 -0.000 0.000 0.879 261 E CA -0.610 55.789 56.400 -0.002 0.000 0.754 261 E CB 1.210 30.915 29.700 0.009 0.000 1.162 261 E HN 0.708 nan 8.360 nan 0.000 0.419 262 I N 4.877 125.445 120.570 -0.003 0.000 2.312 262 I HA 0.272 4.442 4.170 0.000 0.000 0.290 262 I C -0.671 175.449 176.117 0.005 0.000 1.008 262 I CA -0.826 60.472 61.300 -0.003 0.000 1.226 262 I CB 1.422 39.416 38.000 -0.009 0.000 1.371 262 I HN 0.251 nan 8.210 nan 0.000 0.468 263 V N 5.773 125.695 119.914 0.014 0.000 2.540 263 V HA 0.672 4.792 4.120 0.000 0.000 0.302 263 V C 0.366 176.476 176.094 0.027 0.000 1.035 263 V CA -0.604 61.709 62.300 0.021 0.000 0.873 263 V CB 1.625 33.466 31.823 0.031 0.000 0.992 263 V HN 0.828 nan 8.190 nan 0.000 0.428 264 A N 3.159 125.993 122.820 0.022 0.000 2.264 264 A HA 0.701 5.021 4.320 0.000 0.000 0.304 264 A C 0.457 178.058 177.584 0.029 0.000 1.100 264 A CA -0.232 51.820 52.037 0.025 0.000 0.839 264 A CB 0.758 19.766 19.000 0.015 0.000 1.121 264 A HN 1.322 nan 8.150 nan 0.000 0.496 265 C N 0.048 119.367 119.300 0.031 0.000 2.580 265 C HA 0.523 4.983 4.460 0.000 0.000 0.371 265 C C -0.747 174.252 174.990 0.015 0.000 1.308 265 C CA -0.953 58.080 59.018 0.025 0.000 2.428 265 C CB -0.080 27.675 27.740 0.025 0.000 2.529 265 C HN 0.712 nan 8.230 nan 0.000 0.657 266 P HA -0.126 nan 4.420 nan 0.000 0.216 266 P C 0.983 178.286 177.300 0.005 0.000 1.167 266 P CA 3.100 66.204 63.100 0.007 0.000 0.933 266 P CB -0.233 31.470 31.700 0.004 0.000 0.793 267 T N -4.345 110.211 114.554 0.003 0.000 2.735 267 T HA 0.593 4.943 4.350 0.000 0.000 0.262 267 T C 0.085 174.785 174.700 0.001 0.000 0.955 267 T CA -0.409 61.693 62.100 0.003 0.000 1.022 267 T CB 1.060 69.930 68.868 0.002 0.000 1.455 267 T HN 0.412 nan 8.240 nan 0.000 0.583 268 C N -1.774 117.526 119.300 -0.001 0.000 3.336 268 C HA 0.893 5.353 4.460 0.000 0.000 0.352 268 C C 2.042 177.031 174.990 -0.001 0.000 1.567 268 C CA -0.106 58.911 59.018 -0.002 0.000 1.328 268 C CB 0.513 28.252 27.740 -0.003 0.000 1.922 268 C HN 1.166 nan 8.230 nan 0.000 0.439 269 G N -0.098 108.702 108.800 -0.001 0.000 2.708 269 G HA2 0.004 3.964 3.960 0.000 0.000 0.210 269 G HA3 0.004 3.964 3.960 0.000 0.000 0.210 269 G C 1.392 176.293 174.900 0.001 0.000 1.141 269 G CA 0.214 45.314 45.100 -0.000 0.000 0.788 269 G HN 0.832 nan 8.290 nan 0.000 0.531 270 R N -0.680 119.820 120.500 -0.001 0.000 2.276 270 R HA 0.230 4.570 4.340 0.000 0.000 0.196 270 R C 0.998 177.298 176.300 0.000 0.000 0.961 270 R CA -0.476 55.625 56.100 0.001 0.000 1.024 270 R CB 0.044 30.343 30.300 -0.002 0.000 0.940 270 R HN 0.374 nan 8.270 nan 0.000 0.480 271 I N 2.329 122.898 120.570 -0.002 0.000 2.996 271 I HA -0.234 3.936 4.170 0.000 0.000 0.310 271 I C 0.581 176.694 176.117 -0.006 0.000 1.225 271 I CA 1.139 62.436 61.300 -0.005 0.000 1.442 271 I CB 0.476 38.474 38.000 -0.004 0.000 1.334 271 I HN 0.277 nan 8.210 nan 0.000 0.550 272 E N 5.454 125.645 120.200 -0.015 0.000 2.473 272 E HA 0.101 4.451 4.350 0.000 0.000 0.204 272 E C -0.275 176.310 176.600 -0.025 0.000 0.994 272 E CA 0.057 56.446 56.400 -0.019 0.000 0.945 272 E CB 0.717 30.397 29.700 -0.033 0.000 0.990 272 E HN 0.606 nan 8.360 nan 0.000 0.493 273 V N -1.813 118.085 119.914 -0.027 0.000 3.167 273 V HA 0.392 4.512 4.120 0.000 0.000 0.310 273 V C -0.931 175.153 176.094 -0.016 0.000 1.207 273 V CA -1.323 60.961 62.300 -0.027 0.000 1.059 273 V CB 1.800 33.598 31.823 -0.043 0.000 1.079 273 V HN -0.199 nan 8.190 nan 0.000 0.446 274 D N 0.623 121.014 120.400 -0.014 0.000 2.402 274 D HA 0.224 4.864 4.640 0.000 0.000 0.235 274 D C 0.572 176.865 176.300 -0.011 0.000 1.226 274 D CA -0.100 53.894 54.000 -0.010 0.000 0.918 274 D CB 0.915 41.710 40.800 -0.008 0.000 1.043 274 D HN 0.633 nan 8.370 nan 0.000 0.506 275 L N 6.415 127.633 121.223 -0.009 0.000 2.027 275 L HA 0.100 4.440 4.340 0.000 0.000 0.206 275 L C -0.942 175.925 176.870 -0.006 0.000 1.074 275 L CA 1.420 56.256 54.840 -0.007 0.000 0.745 275 L CB -0.927 41.131 42.059 -0.002 0.000 0.898 275 L HN 0.349 nan 8.230 nan 0.000 0.433 276 P HA -0.249 nan 4.420 nan 0.000 0.217 276 P C 1.442 178.738 177.300 -0.006 0.000 1.151 276 P CA 1.614 64.712 63.100 -0.004 0.000 0.849 276 P CB -0.103 31.595 31.700 -0.004 0.000 0.787 277 K N -0.223 120.173 120.400 -0.007 0.000 2.025 277 K HA -0.103 4.217 4.320 0.000 0.000 0.207 277 K C 1.951 178.544 176.600 -0.011 0.000 1.049 277 K CA 1.214 57.496 56.287 -0.009 0.000 0.933 277 K CB -0.725 31.770 32.500 -0.009 0.000 0.714 277 K HN -0.041 nan 8.250 nan 0.000 0.438 278 V N 0.824 120.730 119.914 -0.013 0.000 2.548 278 V HA -0.144 3.976 4.120 0.000 0.000 0.249 278 V C 2.080 178.165 176.094 -0.014 0.000 1.055 278 V CA 1.162 63.453 62.300 -0.016 0.000 1.065 278 V CB 0.174 31.985 31.823 -0.020 0.000 0.681 278 V HN 0.157 nan 8.190 nan 0.000 0.462 279 V N 0.165 120.073 119.914 -0.010 0.000 2.295 279 V HA -0.258 3.862 4.120 0.000 0.000 0.246 279 V C 2.517 178.604 176.094 -0.010 0.000 1.049 279 V CA 2.473 64.768 62.300 -0.009 0.000 1.024 279 V CB -0.732 31.088 31.823 -0.004 0.000 0.648 279 V HN 0.524 nan 8.190 nan 0.000 0.447 280 K N -0.365 120.029 120.400 -0.009 0.000 2.147 280 K HA -0.228 4.092 4.320 0.000 0.000 0.205 280 K C 2.204 178.797 176.600 -0.011 0.000 1.049 280 K CA 1.561 57.842 56.287 -0.009 0.000 0.936 280 K CB -0.127 32.369 32.500 -0.008 0.000 0.722 280 K HN 0.548 nan 8.250 nan 0.000 0.446 281 E N 0.610 120.802 120.200 -0.013 0.000 2.072 281 E HA -0.151 4.199 4.350 0.000 0.000 0.191 281 E C 1.876 178.466 176.600 -0.017 0.000 0.985 281 E CA 0.863 57.254 56.400 -0.015 0.000 0.801 281 E CB 0.242 29.933 29.700 -0.016 0.000 0.750 281 E HN 0.013 nan 8.360 nan 0.000 0.452 282 V N 1.112 121.014 119.914 -0.019 0.000 2.307 282 V HA -0.280 3.841 4.120 0.000 0.000 0.245 282 V C 2.333 178.415 176.094 -0.020 0.000 1.045 282 V CA 1.977 64.264 62.300 -0.023 0.000 1.024 282 V CB -0.578 31.230 31.823 -0.026 0.000 0.651 282 V HN 0.312 nan 8.190 nan 0.000 0.449 283 Q N -0.271 119.519 119.800 -0.016 0.000 2.096 283 Q HA -0.273 4.067 4.340 0.000 0.000 0.204 283 Q C 2.284 178.275 176.000 -0.015 0.000 0.982 283 Q CA 2.104 57.898 55.803 -0.015 0.000 0.850 283 Q CB -0.181 28.550 28.738 -0.012 0.000 0.901 283 Q HN 0.710 nan 8.270 nan 0.000 0.422 284 E N 0.446 120.637 120.200 -0.014 0.000 2.028 284 E HA -0.158 4.192 4.350 0.000 0.000 0.191 284 E C 1.889 178.480 176.600 -0.015 0.000 0.988 284 E CA 0.955 57.347 56.400 -0.014 0.000 0.799 284 E CB 0.118 29.811 29.700 -0.012 0.000 0.755 284 E HN 0.066 nan 8.360 nan 0.000 0.447 285 K N 0.147 120.537 120.400 -0.017 0.000 2.217 285 K HA 0.001 4.322 4.320 0.000 0.000 0.202 285 K C 1.497 178.085 176.600 -0.019 0.000 1.051 285 K CA 0.510 56.787 56.287 -0.018 0.000 0.952 285 K CB 0.236 32.724 32.500 -0.019 0.000 0.736 285 K HN 0.030 nan 8.250 nan 0.000 0.453 286 L N 1.004 122.215 121.223 -0.021 0.000 2.567 286 L HA 0.116 4.457 4.340 0.000 0.000 0.225 286 L C 0.160 177.018 176.870 -0.021 0.000 1.119 286 L CA 0.457 55.284 54.840 -0.022 0.000 0.871 286 L CB -0.723 41.321 42.059 -0.025 0.000 1.036 286 L HN 0.066 nan 8.230 nan 0.000 0.459 287 S N 0.252 115.941 115.700 -0.019 0.000 2.506 287 S HA 0.381 4.851 4.470 0.000 0.000 0.291 287 S C 1.124 175.713 174.600 -0.018 0.000 1.230 287 S CA 0.392 58.581 58.200 -0.018 0.000 1.107 287 S CB 0.619 63.810 63.200 -0.016 0.000 0.942 287 S HN 0.520 nan 8.310 nan 0.000 0.502 288 G N 1.662 110.450 108.800 -0.021 0.000 2.173 288 G HA2 -0.138 3.822 3.960 0.000 0.000 0.142 288 G HA3 -0.138 3.822 3.960 0.000 0.000 0.142 288 G C -0.255 174.632 174.900 -0.022 0.000 1.019 288 G CA -0.281 44.807 45.100 -0.020 0.000 0.699 288 G HN 0.998 nan 8.290 nan 0.000 0.495 289 V N 1.875 121.774 119.914 -0.024 0.000 2.350 289 V HA 0.469 4.590 4.120 0.000 0.000 0.276 289 V C 1.136 177.212 176.094 -0.031 0.000 1.028 289 V CA -0.356 61.929 62.300 -0.025 0.000 0.860 289 V CB 1.596 33.404 31.823 -0.024 0.000 0.990 289 V HN 0.151 nan 8.190 nan 0.000 0.453 290 K N 2.000 122.381 120.400 -0.033 0.000 2.361 290 K HA 0.127 4.447 4.320 0.000 0.000 0.194 290 K C 0.668 177.241 176.600 -0.045 0.000 1.032 290 K CA 0.170 56.430 56.287 -0.044 0.000 1.048 290 K CB 0.444 32.917 32.500 -0.045 0.000 0.842 290 K HN 0.676 nan 8.250 nan 0.000 0.526 291 T N 4.222 118.757 114.554 -0.032 0.000 2.870 291 T HA 0.080 4.431 4.350 0.000 0.000 0.300 291 T C -2.304 172.381 174.700 -0.024 0.000 0.989 291 T CA -0.981 61.104 62.100 -0.025 0.000 1.139 291 T CB 1.208 70.068 68.868 -0.014 0.000 0.920 291 T HN 0.082 nan 8.240 nan 0.000 0.537 292 P HA 0.176 nan 4.420 nan 0.000 0.228 292 P C -0.391 176.911 177.300 0.003 0.000 1.748 292 P CA -0.044 63.048 63.100 -0.014 0.000 0.909 292 P CB -0.272 31.423 31.700 -0.009 0.000 1.882 293 L N 0.152 121.375 121.223 0.001 0.000 2.421 293 L HA 0.361 4.701 4.340 0.000 0.000 0.263 293 L C 1.022 177.898 176.870 0.010 0.000 1.122 293 L CA -0.694 54.151 54.840 0.009 0.000 0.804 293 L CB 0.940 43.001 42.059 0.003 0.000 1.150 293 L HN -0.029 nan 8.230 nan 0.000 0.457 294 K N 1.349 121.761 120.400 0.020 0.000 2.293 294 K HA 0.457 4.778 4.320 0.000 0.000 0.267 294 K C -1.415 175.194 176.600 0.014 0.000 1.010 294 K CA -0.499 55.802 56.287 0.023 0.000 0.875 294 K CB 1.272 33.796 32.500 0.040 0.000 1.106 294 K HN 0.321 nan 8.250 nan 0.000 0.450 295 V N 3.560 123.473 119.914 -0.001 0.000 2.370 295 V HA 0.464 4.584 4.120 0.000 0.000 0.283 295 V C -0.164 175.924 176.094 -0.009 0.000 1.023 295 V CA -0.900 61.383 62.300 -0.028 0.000 0.857 295 V CB 1.140 32.938 31.823 -0.042 0.000 0.985 295 V HN 0.873 nan 8.190 nan 0.000 0.443 296 A N 5.061 127.876 122.820 -0.008 0.000 2.260 296 A HA 0.756 5.077 4.320 0.000 0.000 0.314 296 A C -0.527 177.087 177.584 0.050 0.000 1.257 296 A CA -0.462 51.615 52.037 0.068 0.000 0.871 296 A CB 1.073 20.197 19.000 0.207 0.000 1.166 296 A HN 0.676 nan 8.150 nan 0.000 0.522 297 V N 5.119 125.064 119.914 0.052 0.000 2.294 297 V HA 0.310 4.430 4.120 0.000 0.000 0.272 297 V C -0.268 175.869 176.094 0.071 0.000 1.027 297 V CA -0.408 61.916 62.300 0.041 0.000 0.823 297 V CB 0.652 32.481 31.823 0.009 0.000 1.030 297 V HN 0.872 nan 8.190 nan 0.000 0.457 298 M N 2.549 122.218 119.600 0.115 0.000 2.478 298 M HA 0.448 4.929 4.480 0.000 0.000 0.327 298 M C 1.414 177.744 176.300 0.050 0.000 1.187 298 M CA -0.456 54.903 55.300 0.098 0.000 1.022 298 M CB 1.209 33.895 32.600 0.143 0.000 1.629 298 M HN 0.535 nan 8.290 nan 0.000 0.461 299 G N 0.804 109.619 108.800 0.025 0.000 2.511 299 G HA2 0.098 4.059 3.960 0.000 0.000 0.217 299 G HA3 0.098 4.059 3.960 0.000 0.000 0.217 299 G C 0.587 175.481 174.900 -0.010 0.000 1.133 299 G CA 0.508 45.610 45.100 0.003 0.000 0.792 299 G HN 0.821 nan 8.290 nan 0.000 0.539 300 C N -2.666 116.632 119.300 -0.004 0.000 3.256 300 C HA 0.809 5.269 4.460 0.000 0.000 0.361 300 C C 1.407 176.395 174.990 -0.003 0.000 1.665 300 C CA -0.221 58.788 59.018 -0.014 0.000 1.445 300 C CB 1.346 29.081 27.740 -0.008 0.000 2.144 300 C HN 0.007 nan 8.230 nan 0.000 0.448 301 V N -0.111 119.809 119.914 0.009 0.000 2.868 301 V HA 0.070 4.190 4.120 0.000 0.000 0.227 301 V C 2.221 178.335 176.094 0.033 0.000 1.136 301 V CA 1.206 63.547 62.300 0.068 0.000 1.206 301 V CB -0.961 30.950 31.823 0.147 0.000 0.997 301 V HN 0.817 nan 8.190 nan 0.000 0.505 302 V N 1.245 121.175 119.914 0.027 0.000 2.261 302 V HA -0.258 3.862 4.120 0.000 0.000 0.246 302 V C 1.979 178.017 176.094 -0.093 0.000 1.047 302 V CA 2.748 65.025 62.300 -0.038 0.000 1.015 302 V CB -1.017 30.802 31.823 -0.006 0.000 0.642 302 V HN 0.616 nan 8.190 nan 0.000 0.446 303 N N -0.141 118.518 118.700 -0.068 0.000 2.463 303 N HA 0.103 4.844 4.740 0.000 0.000 0.181 303 N C 1.657 177.100 175.510 -0.112 0.000 1.078 303 N CA 0.760 53.761 53.050 -0.083 0.000 0.902 303 N CB -0.127 38.329 38.487 -0.051 0.000 0.970 303 N HN 0.469 nan 8.380 nan 0.000 0.451 304 A N 0.844 123.590 122.820 -0.122 0.000 1.898 304 A HA -0.065 4.255 4.320 0.000 0.000 0.216 304 A C 2.009 179.387 177.584 -0.344 0.000 1.181 304 A CA 0.894 52.840 52.037 -0.153 0.000 0.620 304 A CB -0.501 18.453 19.000 -0.077 0.000 0.819 304 A HN 0.193 nan 8.150 nan 0.000 0.442 305 I N -0.137 120.149 120.570 -0.473 0.000 2.179 305 I HA -0.207 3.963 4.170 0.000 0.000 0.242 305 I C 2.687 178.515 176.117 -0.482 0.000 1.088 305 I CA 1.253 62.091 61.300 -0.771 0.000 1.357 305 I CB -0.665 36.983 38.000 -0.587 0.000 1.051 305 I HN 0.368 nan 8.210 nan 0.000 0.409 306 G N 0.086 108.715 108.800 -0.285 0.000 2.402 306 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 306 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 306 G C 1.551 176.367 174.900 -0.140 0.000 1.162 306 G CA 0.758 45.751 45.100 -0.177 0.000 0.777 306 G HN 0.464 nan 8.290 nan 0.000 0.539 307 E N 0.496 120.612 120.200 -0.139 0.000 2.118 307 E HA -0.042 4.308 4.350 0.000 0.000 0.195 307 E C 2.079 178.639 176.600 -0.067 0.000 0.992 307 E CA 0.974 57.322 56.400 -0.086 0.000 0.804 307 E CB -0.178 29.480 29.700 -0.070 0.000 0.741 307 E HN 0.353 nan 8.360 nan 0.000 0.458 308 A N 0.424 123.175 122.820 -0.115 0.000 2.577 308 A HA 0.211 4.531 4.320 0.000 0.000 0.280 308 A C 1.284 178.875 177.584 0.011 0.000 1.331 308 A CA -0.377 51.651 52.037 -0.016 0.000 0.935 308 A CB -0.107 18.949 19.000 0.094 0.000 1.082 308 A HN 0.147 nan 8.150 nan 0.000 0.525 309 R N 0.377 120.858 120.500 -0.031 0.000 2.133 309 R HA -0.191 4.149 4.340 0.000 0.000 0.245 309 R C 1.248 177.593 176.300 0.075 0.000 1.137 309 R CA 1.914 58.020 56.100 0.010 0.000 0.947 309 R CB -0.097 30.202 30.300 -0.002 0.000 0.865 309 R HN 0.478 nan 8.270 nan 0.000 0.437 310 E N 0.161 120.400 120.200 0.065 0.000 2.347 310 E HA 0.016 4.366 4.350 0.000 0.000 0.196 310 E C 0.479 177.137 176.600 0.097 0.000 1.008 310 E CA 0.454 56.897 56.400 0.073 0.000 0.852 310 E CB -0.095 29.635 29.700 0.050 0.000 0.783 310 E HN 0.293 nan 8.360 nan 0.000 0.505 311 A N 1.776 124.671 122.820 0.124 0.000 2.445 311 A HA -0.011 4.309 4.320 0.000 0.000 0.242 311 A C 0.892 178.562 177.584 0.143 0.000 1.075 311 A CA -0.138 51.979 52.037 0.134 0.000 0.777 311 A CB 0.366 19.474 19.000 0.180 0.000 1.013 311 A HN -0.067 nan 8.150 nan 0.000 0.493 312 D N 0.078 120.538 120.400 0.099 0.000 2.144 312 D HA 0.022 4.663 4.640 0.000 0.000 0.200 312 D C 0.410 176.748 176.300 0.062 0.000 0.978 312 D CA 1.740 55.798 54.000 0.097 0.000 0.833 312 D CB 0.170 41.006 40.800 0.060 0.000 0.961 312 D HN 0.541 nan 8.370 nan 0.000 0.470 313 I N -1.490 119.076 120.570 -0.007 0.000 2.882 313 I HA 0.461 4.632 4.170 0.000 0.000 0.298 313 I C -1.341 174.575 176.117 -0.336 0.000 1.462 313 I CA -0.439 60.767 61.300 -0.156 0.000 1.000 313 I CB 2.194 40.121 38.000 -0.122 0.000 1.340 313 I HN 0.051 nan 8.210 nan 0.000 0.462 314 G N 5.142 113.436 108.800 -0.843 0.000 2.495 314 G HA2 0.529 4.490 3.960 0.000 0.000 0.294 314 G HA3 0.529 4.490 3.960 0.000 0.000 0.294 314 G C -2.378 171.828 174.900 -1.156 0.000 1.397 314 G CA -0.765 43.759 45.100 -0.960 0.000 0.790 314 G HN 0.569 nan 8.290 nan 0.000 0.486 315 L N 0.469 121.410 121.223 -0.470 0.000 2.341 315 L HA 0.722 5.063 4.340 0.000 0.000 0.278 315 L C 0.347 177.370 176.870 0.256 0.000 1.005 315 L CA -0.995 53.779 54.840 -0.110 0.000 0.818 315 L CB 2.204 44.228 42.059 -0.060 0.000 1.259 315 L HN 0.738 nan 8.230 nan 0.000 0.418 316 A N 2.818 125.892 122.820 0.422 0.000 2.412 316 A HA 0.523 4.843 4.320 0.000 0.000 0.334 316 A C -0.448 177.198 177.584 0.103 0.000 1.419 316 A CA -0.424 51.814 52.037 0.335 0.000 0.930 316 A CB 0.102 19.315 19.000 0.355 0.000 1.149 316 A HN 0.749 nan 8.150 nan 0.000 0.515 317 C N 2.144 121.442 119.300 -0.004 0.000 2.452 317 C HA 0.770 5.230 4.460 0.000 0.000 0.379 317 C C 1.289 176.116 174.990 -0.271 0.000 1.275 317 C CA 0.052 58.982 59.018 -0.147 0.000 2.056 317 C CB 0.388 28.076 27.740 -0.088 0.000 2.506 317 C HN 0.970 nan 8.230 nan 0.000 0.560 318 G N 2.168 110.629 108.800 -0.565 0.000 3.108 318 G HA2 0.524 4.485 3.960 0.000 0.000 0.268 318 G HA3 0.524 4.485 3.960 0.000 0.000 0.268 318 G C 0.379 175.086 174.900 -0.321 0.000 1.361 318 G CA -0.492 44.273 45.100 -0.558 0.000 1.047 318 G HN 0.573 nan 8.290 nan 0.000 0.540 319 R N -0.555 119.884 120.500 -0.102 0.000 2.148 319 R HA -0.067 4.273 4.340 0.000 0.000 0.230 319 R C 2.269 178.596 176.300 0.045 0.000 1.120 319 R CA 2.341 58.453 56.100 0.020 0.000 0.902 319 R CB -0.682 29.676 30.300 0.096 0.000 0.839 319 R HN 0.544 nan 8.270 nan 0.000 0.431 320 G N -1.628 107.281 108.800 0.182 0.000 3.575 320 G HA2 0.342 4.302 3.960 0.000 0.000 0.273 320 G HA3 0.342 4.302 3.960 0.000 0.000 0.273 320 G C -0.272 174.774 174.900 0.244 0.000 1.053 320 G CA -0.132 45.069 45.100 0.169 0.000 0.803 320 G HN 0.284 nan 8.290 nan 0.000 0.528 321 F N -2.185 117.747 119.950 -0.030 0.000 2.831 321 F HA 0.844 5.372 4.527 0.000 0.000 0.318 321 F C -0.946 174.833 175.800 -0.034 0.000 1.174 321 F CA -1.571 56.394 58.000 -0.058 0.000 0.918 321 F CB 1.188 40.128 39.000 -0.099 0.000 1.364 321 F HN 0.173 nan 8.300 nan 0.000 0.475 322 A N 0.095 122.858 122.820 -0.096 0.000 2.594 322 A HA 0.600 4.920 4.320 0.000 0.000 0.295 322 A C -2.572 175.043 177.584 0.051 0.000 1.071 322 A CA -0.672 51.285 52.037 -0.132 0.000 0.685 322 A CB 0.940 19.903 19.000 -0.062 0.000 1.285 322 A HN 0.868 nan 8.150 nan 0.000 0.405 323 W N 1.337 122.711 121.300 0.123 0.000 2.331 323 W HA 0.525 5.185 4.660 0.000 0.000 0.306 323 W C -0.019 176.603 176.519 0.171 0.000 1.162 323 W CA -0.036 57.423 57.345 0.190 0.000 1.232 323 W CB 1.547 31.138 29.460 0.218 0.000 1.235 323 W HN 0.638 nan 8.180 nan 0.000 0.479 324 L N 7.402 128.838 121.223 0.355 0.000 2.319 324 L HA 0.421 4.761 4.340 0.000 0.000 0.280 324 L C -0.529 176.504 176.870 0.272 0.000 1.099 324 L CA 0.015 54.946 54.840 0.152 0.000 0.828 324 L CB -0.403 41.690 42.059 0.057 0.000 1.150 324 L HN 0.290 nan 8.230 nan 0.000 0.442 325 F N 2.448 122.456 119.950 0.097 0.000 2.599 325 F HA 0.787 5.314 4.527 0.000 0.000 0.311 325 F C -0.974 174.788 175.800 -0.064 0.000 1.076 325 F CA -1.183 56.824 58.000 0.011 0.000 0.937 325 F CB 1.381 40.372 39.000 -0.014 0.000 1.282 325 F HN 0.263 nan 8.300 nan 0.000 0.460 326 K N 1.696 122.109 120.400 0.022 0.000 2.427 326 K HA 0.260 4.580 4.320 0.000 0.000 0.252 326 K C -0.621 175.699 176.600 -0.466 0.000 0.931 326 K CA -0.914 55.268 56.287 -0.175 0.000 0.793 326 K CB 1.191 33.537 32.500 -0.257 0.000 1.211 326 K HN 0.976 nan 8.250 nan 0.000 0.426 327 H N 0.458 119.623 119.070 0.158 0.000 2.529 327 H HA -0.263 4.293 4.556 0.000 0.000 0.319 327 H C 0.490 175.863 175.328 0.075 0.000 1.072 327 H CA 0.921 57.031 56.048 0.103 0.000 1.126 327 H CB -1.907 27.891 29.762 0.060 0.000 1.474 327 H HN 1.112 nan 8.280 nan 0.000 0.406 328 G N 0.187 109.024 108.800 0.060 0.000 2.176 328 G HA2 -0.348 3.612 3.960 0.000 0.000 0.253 328 G HA3 -0.348 3.612 3.960 0.000 0.000 0.253 328 G C 0.159 175.007 174.900 -0.088 0.000 0.979 328 G CA 0.663 45.736 45.100 -0.045 0.000 0.641 328 G HN 1.034 nan 8.290 nan 0.000 0.530 329 K N 0.328 120.673 120.400 -0.092 0.000 2.274 329 K HA 0.700 5.020 4.320 0.000 0.000 0.262 329 K C -3.025 173.543 176.600 -0.052 0.000 0.961 329 K CA -2.374 53.856 56.287 -0.095 0.000 0.833 329 K CB 2.612 35.077 32.500 -0.059 0.000 1.102 329 K HN -0.021 nan 8.250 nan 0.000 0.436 330 P HA 0.051 nan 4.420 nan 0.000 0.268 330 P C -0.469 176.888 177.300 0.096 0.000 1.205 330 P CA -0.082 62.940 63.100 -0.131 0.000 0.771 330 P CB 0.644 31.855 31.700 -0.816 0.000 0.858 331 I N 1.554 122.349 120.570 0.375 0.000 3.650 331 I HA 0.171 4.341 4.170 0.000 0.000 0.261 331 I C 0.540 176.901 176.117 0.407 0.000 1.154 331 I CA 0.418 61.901 61.300 0.306 0.000 1.418 331 I CB 0.232 38.329 38.000 0.162 0.000 1.539 331 I HN 0.303 nan 8.210 nan 0.000 0.449 332 K N 0.924 121.548 120.400 0.374 0.000 2.542 332 K HA 0.441 4.761 4.320 0.000 0.000 0.259 332 K C -1.269 175.124 176.600 -0.345 0.000 0.932 332 K CA -0.850 55.459 56.287 0.036 0.000 0.820 332 K CB 1.884 34.385 32.500 0.003 0.000 1.345 332 K HN -0.219 nan 8.250 nan 0.000 0.432 333 K N 1.953 121.857 120.400 -0.827 0.000 2.339 333 K HA 0.257 4.577 4.320 0.000 0.000 0.286 333 K C -0.599 175.815 176.600 -0.310 0.000 1.050 333 K CA -0.501 55.324 56.287 -0.769 0.000 0.956 333 K CB 1.214 33.206 32.500 -0.848 0.000 0.990 333 K HN 0.391 nan 8.250 nan 0.000 0.475 334 V N 2.229 122.044 119.914 -0.165 0.000 2.769 334 V HA 0.115 4.235 4.120 0.000 0.000 0.312 334 V C 0.011 176.097 176.094 -0.013 0.000 1.061 334 V CA -1.086 61.167 62.300 -0.078 0.000 0.931 334 V CB 1.970 33.762 31.823 -0.052 0.000 1.010 334 V HN 0.750 nan 8.190 nan 0.000 0.433 335 D N 1.182 121.576 120.400 -0.011 0.000 2.352 335 D HA 0.055 4.696 4.640 0.000 0.000 0.238 335 D C 1.221 177.533 176.300 0.020 0.000 1.286 335 D CA 0.176 54.189 54.000 0.021 0.000 0.923 335 D CB 0.649 41.449 40.800 -0.001 0.000 1.146 335 D HN 0.701 nan 8.370 nan 0.000 0.471 336 E N -0.803 119.413 120.200 0.026 0.000 2.448 336 E HA -0.127 4.223 4.350 0.000 0.000 0.203 336 E C 0.318 176.914 176.600 -0.006 0.000 1.046 336 E CA 0.524 56.929 56.400 0.007 0.000 0.871 336 E CB 0.017 29.723 29.700 0.009 0.000 0.790 336 E HN 0.186 nan 8.360 nan 0.000 0.545 337 S N 1.474 117.170 115.700 -0.007 0.000 2.815 337 S HA -0.011 4.459 4.470 0.000 0.000 0.254 337 S C 1.041 175.630 174.600 -0.018 0.000 1.197 337 S CA -0.174 58.018 58.200 -0.013 0.000 1.216 337 S CB -0.197 62.995 63.200 -0.013 0.000 0.871 337 S HN 0.355 nan 8.310 nan 0.000 0.473 338 E N 0.777 120.965 120.200 -0.020 0.000 2.418 338 E HA -0.055 4.295 4.350 0.000 0.000 0.197 338 E C 1.444 178.024 176.600 -0.032 0.000 1.026 338 E CA 0.587 56.971 56.400 -0.027 0.000 0.862 338 E CB -0.122 29.562 29.700 -0.028 0.000 0.799 338 E HN 0.478 nan 8.360 nan 0.000 0.518 339 M N 1.348 120.930 119.600 -0.029 0.000 2.216 339 M HA -0.075 4.406 4.480 0.000 0.000 0.264 339 M C 2.597 178.880 176.300 -0.030 0.000 1.080 339 M CA 1.114 56.395 55.300 -0.032 0.000 1.153 339 M CB -0.112 32.472 32.600 -0.027 0.000 1.356 339 M HN 0.197 nan 8.290 nan 0.000 0.432 340 V N -2.142 117.757 119.914 -0.024 0.000 2.490 340 V HA -0.195 3.925 4.120 0.000 0.000 0.250 340 V C 1.559 177.639 176.094 -0.023 0.000 1.061 340 V CA 1.982 64.270 62.300 -0.021 0.000 1.064 340 V CB -0.982 30.830 31.823 -0.017 0.000 0.670 340 V HN 0.248 nan 8.190 nan 0.000 0.461 341 D N 0.066 120.451 120.400 -0.025 0.000 2.183 341 D HA -0.088 4.552 4.640 0.000 0.000 0.203 341 D C 2.192 178.473 176.300 -0.031 0.000 0.969 341 D CA 1.316 55.301 54.000 -0.025 0.000 0.842 341 D CB -0.038 40.746 40.800 -0.026 0.000 0.957 341 D HN 0.689 nan 8.370 nan 0.000 0.484 342 E N -0.024 120.152 120.200 -0.041 0.000 2.028 342 E HA -0.166 4.184 4.350 0.000 0.000 0.191 342 E C 2.107 178.679 176.600 -0.045 0.000 0.988 342 E CA 0.523 56.889 56.400 -0.055 0.000 0.799 342 E CB -0.059 29.599 29.700 -0.071 0.000 0.755 342 E HN 0.129 nan 8.360 nan 0.000 0.447 343 L N 1.142 122.343 121.223 -0.036 0.000 2.083 343 L HA -0.132 4.208 4.340 0.000 0.000 0.209 343 L C 2.303 179.160 176.870 -0.022 0.000 1.083 343 L CA 1.297 56.120 54.840 -0.029 0.000 0.752 343 L CB -0.433 41.611 42.059 -0.024 0.000 0.899 343 L HN 0.209 nan 8.230 nan 0.000 0.433 344 L N -0.681 120.530 121.223 -0.020 0.000 2.131 344 L HA -0.217 4.123 4.340 0.000 0.000 0.210 344 L C 2.473 179.335 176.870 -0.012 0.000 1.092 344 L CA 1.451 56.282 54.840 -0.014 0.000 0.759 344 L CB -0.259 41.792 42.059 -0.013 0.000 0.903 344 L HN 0.274 nan 8.230 nan 0.000 0.435 345 K N 0.076 120.466 120.400 -0.016 0.000 2.167 345 K HA -0.112 4.208 4.320 0.000 0.000 0.203 345 K C 1.825 178.418 176.600 -0.011 0.000 1.052 345 K CA 1.283 57.562 56.287 -0.012 0.000 0.956 345 K CB 0.063 32.552 32.500 -0.018 0.000 0.735 345 K HN 0.353 nan 8.250 nan 0.000 0.451 346 E N -0.145 120.044 120.200 -0.018 0.000 2.112 346 E HA -0.061 4.289 4.350 0.000 0.000 0.190 346 E C 1.921 178.515 176.600 -0.009 0.000 0.979 346 E CA 0.950 57.341 56.400 -0.015 0.000 0.814 346 E CB -0.063 29.623 29.700 -0.023 0.000 0.762 346 E HN 0.258 nan 8.360 nan 0.000 0.460 347 I N 1.314 121.878 120.570 -0.010 0.000 2.163 347 I HA -0.326 3.844 4.170 0.000 0.000 0.243 347 I C 2.362 178.478 176.117 -0.002 0.000 1.085 347 I CA 1.416 62.712 61.300 -0.006 0.000 1.347 347 I CB -0.152 37.844 38.000 -0.007 0.000 1.044 347 I HN 0.098 nan 8.210 nan 0.000 0.408 348 Q N 0.107 119.907 119.800 0.000 0.000 2.291 348 Q HA -0.147 4.193 4.340 0.000 0.000 0.205 348 Q C 1.873 177.879 176.000 0.010 0.000 0.970 348 Q CA 0.842 56.648 55.803 0.005 0.000 0.876 348 Q CB -0.063 28.678 28.738 0.007 0.000 0.935 348 Q HN 0.440 nan 8.270 nan 0.000 0.455 349 N N 0.200 118.906 118.700 0.009 0.000 2.244 349 N HA -0.089 4.651 4.740 0.000 0.000 0.183 349 N C 1.449 176.966 175.510 0.012 0.000 1.016 349 N CA 1.183 54.242 53.050 0.015 0.000 0.866 349 N CB 0.037 38.532 38.487 0.014 0.000 0.980 349 N HN 0.320 nan 8.380 nan 0.000 0.430 350 M N 0.514 120.118 119.600 0.007 0.000 2.236 350 M HA -0.048 4.432 4.480 0.000 0.000 0.266 350 M C 0.930 177.234 176.300 0.007 0.000 1.070 350 M CA 0.653 55.956 55.300 0.005 0.000 1.137 350 M CB -0.071 32.529 32.600 0.000 0.000 1.378 350 M HN 0.125 nan 8.290 nan 0.000 0.426 351 E N 0.000 120.204 120.200 0.007 0.000 2.725 351 E HA 0.000 4.350 4.350 0.000 0.000 0.291 351 E CA 0.000 56.405 56.400 0.008 0.000 0.976 351 E CB 0.000 29.704 29.700 0.007 0.000 0.812 351 E HN 0.000 nan 8.360 nan 0.000 0.440