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_C 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 0.000 176.264 176.300 -0.060 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 I N 3.499 124.026 120.570 -0.071 0.000 2.533 2 I HA -0.021 4.224 4.170 0.125 0.000 0.284 2 I C -0.189 175.866 176.117 -0.104 0.000 1.109 2 I CA 0.114 61.334 61.300 -0.132 0.000 1.412 2 I CB 0.743 38.678 38.000 -0.109 0.000 1.396 2 I HN 0.210 nan 8.210 nan 0.000 0.543 3 Q N 6.761 126.484 119.800 -0.128 0.000 2.389 3 Q HA 0.254 4.669 4.340 0.125 0.000 0.244 3 Q C -0.334 175.617 176.000 -0.083 0.000 1.056 3 Q CA -0.263 55.485 55.803 -0.091 0.000 0.908 3 Q CB 0.349 29.033 28.738 -0.089 0.000 1.273 3 Q HN 0.335 nan 8.270 nan 0.000 0.471 4 K N 2.175 122.538 120.400 -0.061 0.000 2.350 4 K HA 0.122 4.517 4.320 0.125 0.000 0.279 4 K C -0.128 176.445 176.600 -0.044 0.000 1.027 4 K CA -0.509 55.748 56.287 -0.050 0.000 0.969 4 K CB 0.678 33.156 32.500 -0.037 0.000 0.954 4 K HN 0.586 nan 8.250 nan 0.000 0.474 5 R N 3.685 124.161 120.500 -0.040 0.000 2.489 5 R HA -0.025 4.390 4.340 0.125 0.000 0.287 5 R C -0.247 176.033 176.300 -0.033 0.000 1.053 5 R CA 0.082 56.161 56.100 -0.035 0.000 1.036 5 R CB 0.542 30.827 30.300 -0.025 0.000 0.966 5 R HN 0.466 nan 8.270 nan 0.000 0.432 6 K N 3.235 123.613 120.400 -0.037 0.000 2.402 6 K HA 0.023 4.418 4.320 0.125 0.000 0.285 6 K C -1.082 175.494 176.600 -0.041 0.000 1.054 6 K CA 0.584 56.849 56.287 -0.037 0.000 1.001 6 K CB 0.605 33.082 32.500 -0.038 0.000 0.946 6 K HN 0.563 nan 8.250 nan 0.000 0.473 7 T N 4.867 119.398 114.554 -0.039 0.000 2.881 7 T HA 0.210 4.636 4.350 0.125 0.000 0.290 7 T C -0.709 173.960 174.700 -0.051 0.000 1.000 7 T CA -0.907 61.167 62.100 -0.044 0.000 0.978 7 T CB 1.104 69.951 68.868 -0.034 0.000 0.997 7 T HN 0.623 nan 8.240 nan 0.000 0.443 8 R N 3.197 123.656 120.500 -0.067 0.000 2.537 8 R HA 0.205 4.620 4.340 0.125 0.000 0.280 8 R C -0.320 175.934 176.300 -0.076 0.000 1.058 8 R CA -0.259 55.798 56.100 -0.072 0.000 1.057 8 R CB 0.465 30.712 30.300 -0.088 0.000 0.973 8 R HN 0.708 nan 8.270 nan 0.000 0.438 9 Q N 3.280 123.044 119.800 -0.060 0.000 2.286 9 Q HA 0.358 4.774 4.340 0.125 0.000 0.257 9 Q C -0.093 175.869 176.000 -0.064 0.000 0.941 9 Q CA -0.490 55.282 55.803 -0.052 0.000 0.912 9 Q CB 0.757 29.475 28.738 -0.033 0.000 1.192 9 Q HN 0.699 nan 8.270 nan 0.000 0.410 10 I N -0.303 120.231 120.570 -0.061 0.000 3.264 10 I HA 0.720 4.965 4.170 0.125 0.000 0.309 10 I C -1.055 175.049 176.117 -0.023 0.000 1.099 10 I CA -1.287 59.977 61.300 -0.060 0.000 0.989 10 I CB 2.170 40.116 38.000 -0.089 0.000 1.250 10 I HN 0.524 nan 8.210 nan 0.000 0.478 11 R N 1.854 122.352 120.500 -0.004 0.000 2.533 11 R HA 0.683 5.098 4.340 0.125 0.000 0.288 11 R C -2.358 173.968 176.300 0.042 0.000 1.039 11 R CA -0.537 55.573 56.100 0.017 0.000 0.909 11 R CB 2.318 32.631 30.300 0.021 0.000 1.195 11 R HN 0.658 nan 8.270 nan 0.000 0.438 12 V N 5.018 124.953 119.914 0.035 0.000 2.376 12 V HA 0.507 4.702 4.120 0.125 0.000 0.287 12 V C 1.034 177.129 176.094 0.002 0.000 1.015 12 V CA 0.384 62.713 62.300 0.050 0.000 0.834 12 V CB 0.809 32.660 31.823 0.047 0.000 1.001 12 V HN 1.149 nan 8.190 nan 0.000 0.428 13 G N 5.351 114.160 108.800 0.015 0.000 2.596 13 G HA2 -0.404 3.631 3.960 0.125 0.000 0.304 13 G HA3 -0.404 3.631 3.960 0.125 0.000 0.304 13 G C 0.782 175.654 174.900 -0.046 0.000 1.189 13 G CA 1.132 46.171 45.100 -0.102 0.000 0.986 13 G HN 0.849 nan 8.290 nan 0.000 0.548 14 N N -0.212 118.443 118.700 -0.075 0.000 2.236 14 N HA 0.292 5.108 4.740 0.125 0.000 0.196 14 N C 0.492 175.994 175.510 -0.014 0.000 1.114 14 N CA 0.774 53.807 53.050 -0.027 0.000 0.859 14 N CB 0.430 38.903 38.487 -0.023 0.000 0.982 14 N HN 0.504 nan 8.380 nan 0.000 0.493 15 V N 1.800 121.702 119.914 -0.020 0.000 2.455 15 V HA 0.187 4.382 4.120 0.125 0.000 0.273 15 V C 0.289 176.386 176.094 0.004 0.000 1.045 15 V CA -0.283 62.017 62.300 -0.001 0.000 0.976 15 V CB 0.829 32.654 31.823 0.004 0.000 0.993 15 V HN 0.112 nan 8.190 nan 0.000 0.475 16 K N 5.066 125.469 120.400 0.006 0.000 2.130 16 K HA 0.711 5.106 4.320 0.125 0.000 0.268 16 K C -0.892 175.708 176.600 0.001 0.000 0.983 16 K CA -0.332 55.956 56.287 0.002 0.000 0.893 16 K CB 1.562 34.063 32.500 0.000 0.000 1.066 16 K HN 0.531 nan 8.250 nan 0.000 0.450 17 I N 1.860 122.427 120.570 -0.005 0.000 2.499 17 I HA 0.471 4.716 4.170 0.125 0.000 0.288 17 I C 0.053 176.158 176.117 -0.020 0.000 1.048 17 I CA -0.322 60.974 61.300 -0.007 0.000 1.062 17 I CB 2.043 40.043 38.000 0.000 0.000 1.238 17 I HN 0.808 nan 8.210 nan 0.000 0.426 18 G N 3.361 112.150 108.800 -0.020 0.000 2.663 18 G HA2 0.374 4.410 3.960 0.125 0.000 0.686 18 G HA3 0.374 4.410 3.960 0.125 0.000 0.686 18 G C 0.152 175.037 174.900 -0.025 0.000 1.288 18 G CA -0.244 44.839 45.100 -0.027 0.000 0.836 18 G HN 1.503 nan 8.290 nan 0.000 0.584 19 G N 0.114 108.898 108.800 -0.028 0.000 2.591 19 G HA2 -0.204 3.831 3.960 0.125 0.000 0.298 19 G HA3 -0.204 3.831 3.960 0.125 0.000 0.298 19 G C 0.877 175.766 174.900 -0.019 0.000 1.195 19 G CA 1.398 46.483 45.100 -0.025 0.000 0.989 19 G HN 1.714 nan 8.290 nan 0.000 0.551 20 D N 1.792 122.182 120.400 -0.016 0.000 2.310 20 D HA 0.371 5.086 4.640 0.125 0.000 0.212 20 D C 1.679 177.974 176.300 -0.008 0.000 0.965 20 D CA 1.338 55.331 54.000 -0.012 0.000 0.879 20 D CB -0.414 40.379 40.800 -0.010 0.000 0.921 20 D HN 0.913 nan 8.370 nan 0.000 0.510 21 A N 1.347 124.162 122.820 -0.008 0.000 2.498 21 A HA 0.326 4.721 4.320 0.125 0.000 0.239 21 A C -1.999 175.584 177.584 -0.002 0.000 1.068 21 A CA -0.988 51.047 52.037 -0.003 0.000 0.766 21 A CB -0.106 18.891 19.000 -0.004 0.000 1.003 21 A HN -0.038 nan 8.150 nan 0.000 0.497 22 P HA 0.093 nan 4.420 nan 0.000 0.269 22 P C -0.400 176.898 177.300 -0.003 0.000 1.217 22 P CA 0.098 63.203 63.100 0.008 0.000 0.783 22 P CB 0.255 31.968 31.700 0.023 0.000 0.898 23 I N 1.098 121.660 120.570 -0.013 0.000 2.517 23 I HA 0.009 4.254 4.170 0.125 0.000 0.285 23 I C 0.211 176.298 176.117 -0.049 0.000 1.106 23 I CA -0.129 61.150 61.300 -0.034 0.000 1.402 23 I CB 0.309 38.279 38.000 -0.048 0.000 1.399 23 I HN -0.017 nan 8.210 nan 0.000 0.535 24 V N 8.009 127.898 119.914 -0.041 0.000 2.498 24 V HA 0.128 4.323 4.120 0.125 0.000 0.279 24 V C 0.300 176.346 176.094 -0.080 0.000 1.048 24 V CA -0.530 61.748 62.300 -0.036 0.000 0.967 24 V CB 1.484 33.308 31.823 0.001 0.000 0.988 24 V HN 0.361 nan 8.190 nan 0.000 0.473 25 V N 6.264 126.103 119.914 -0.125 0.000 2.406 25 V HA 0.330 4.525 4.120 0.125 0.000 0.272 25 V C 0.175 176.240 176.094 -0.049 0.000 1.043 25 V CA -0.255 61.933 62.300 -0.186 0.000 0.915 25 V CB 1.075 32.618 31.823 -0.466 0.000 0.988 25 V HN 0.917 nan 8.190 nan 0.000 0.466 26 Q N 2.164 121.955 119.800 -0.015 0.000 2.359 26 Q HA 0.768 5.183 4.340 0.125 0.000 0.275 26 Q C -0.643 175.384 176.000 0.046 0.000 1.082 26 Q CA -0.479 55.351 55.803 0.045 0.000 0.849 26 Q CB 2.477 31.276 28.738 0.103 0.000 1.377 26 Q HN 0.740 nan 8.270 nan 0.000 0.452 27 S N 0.295 116.028 115.700 0.055 0.000 2.625 27 S HA 0.666 5.211 4.470 0.125 0.000 0.271 27 S C -1.708 172.918 174.600 0.043 0.000 1.161 27 S CA -0.697 57.533 58.200 0.050 0.000 0.820 27 S CB 1.557 64.787 63.200 0.050 0.000 1.137 27 S HN 0.605 nan 8.310 nan 0.000 0.470 28 M N 2.269 121.891 119.600 0.036 0.000 2.436 28 M HA 0.431 4.986 4.480 0.125 0.000 0.331 28 M C -0.229 176.087 176.300 0.027 0.000 1.135 28 M CA -0.325 54.991 55.300 0.026 0.000 0.987 28 M CB 1.928 34.540 32.600 0.020 0.000 1.687 28 M HN 0.697 nan 8.290 nan 0.000 0.445 29 T N 1.111 115.678 114.554 0.023 0.000 2.919 29 T HA 0.185 4.610 4.350 0.125 0.000 0.302 29 T C 0.951 175.661 174.700 0.015 0.000 1.031 29 T CA 0.183 62.295 62.100 0.020 0.000 1.127 29 T CB 0.513 69.391 68.868 0.016 0.000 0.952 29 T HN 0.826 nan 8.240 nan 0.000 0.540 30 S N 2.009 117.717 115.700 0.013 0.000 2.539 30 S HA 0.149 4.695 4.470 0.125 0.000 0.221 30 S C 0.976 175.578 174.600 0.003 0.000 0.987 30 S CA -0.075 58.132 58.200 0.012 0.000 0.929 30 S CB -0.301 62.908 63.200 0.015 0.000 0.832 30 S HN 0.865 nan 8.310 nan 0.000 0.492 31 T N 0.399 114.948 114.554 -0.008 0.000 2.788 31 T HA 0.490 4.916 4.350 0.125 0.000 0.287 31 T C -0.313 174.352 174.700 -0.058 0.000 1.007 31 T CA -0.622 61.459 62.100 -0.031 0.000 1.005 31 T CB 0.220 69.066 68.868 -0.037 0.000 1.012 31 T HN 0.018 nan 8.240 nan 0.000 0.530 32 K N 1.427 121.753 120.400 -0.123 0.000 2.383 32 K HA 0.251 4.646 4.320 0.125 0.000 0.286 32 K C 1.415 177.843 176.600 -0.287 0.000 1.051 32 K CA 0.158 56.287 56.287 -0.263 0.000 0.974 32 K CB 0.191 32.364 32.500 -0.545 0.000 0.968 32 K HN 0.674 nan 8.250 nan 0.000 0.475 33 T N 1.713 116.175 114.554 -0.153 0.000 2.788 33 T HA -0.173 4.253 4.350 0.125 0.000 0.268 33 T C 1.367 176.041 174.700 -0.043 0.000 1.044 33 T CA 1.917 63.983 62.100 -0.056 0.000 1.139 33 T CB -0.450 68.434 68.868 0.028 0.000 0.867 33 T HN 0.794 nan 8.240 nan 0.000 0.454 34 H N 0.663 119.770 119.070 0.062 0.000 2.456 34 H HA 0.091 4.722 4.556 0.125 0.000 0.296 34 H C 0.987 176.338 175.328 0.038 0.000 1.079 34 H CA 0.800 56.880 56.048 0.053 0.000 1.322 34 H CB -0.402 29.400 29.762 0.067 0.000 1.388 34 H HN 0.125 nan 8.280 nan 0.000 0.538 35 D N 1.471 121.755 120.400 -0.194 0.000 2.455 35 D HA -0.003 4.713 4.640 0.125 0.000 0.234 35 D C 1.113 177.395 176.300 -0.030 0.000 1.224 35 D CA -0.032 53.931 54.000 -0.063 0.000 0.999 35 D CB 0.547 41.274 40.800 -0.121 0.000 1.072 35 D HN 0.191 nan 8.370 nan 0.000 0.514 36 V N 3.473 123.395 119.914 0.014 0.000 2.332 36 V HA -0.233 3.962 4.120 0.125 0.000 0.248 36 V C 2.373 178.470 176.094 0.005 0.000 1.055 36 V CA 1.744 64.051 62.300 0.013 0.000 1.038 36 V CB -0.408 31.429 31.823 0.023 0.000 0.651 36 V HN 0.548 nan 8.190 nan 0.000 0.450 37 E N 0.148 120.352 120.200 0.007 0.000 2.047 37 E HA -0.187 4.239 4.350 0.125 0.000 0.191 37 E C 2.259 178.860 176.600 0.002 0.000 0.987 37 E CA 1.236 57.640 56.400 0.006 0.000 0.799 37 E CB -0.260 29.446 29.700 0.010 0.000 0.752 37 E HN 0.555 nan 8.360 nan 0.000 0.449 38 A N 0.124 122.941 122.820 -0.005 0.000 1.933 38 A HA -0.157 4.238 4.320 0.125 0.000 0.218 38 A C 2.328 179.906 177.584 -0.010 0.000 1.175 38 A CA 1.950 53.981 52.037 -0.009 0.000 0.628 38 A CB -0.788 18.200 19.000 -0.020 0.000 0.814 38 A HN 0.314 nan 8.150 nan 0.000 0.444 39 T N 0.400 114.944 114.554 -0.016 0.000 2.732 39 T HA -0.036 4.389 4.350 0.125 0.000 0.261 39 T C 1.807 176.509 174.700 0.004 0.000 1.040 39 T CA 1.361 63.455 62.100 -0.009 0.000 1.145 39 T CB -0.375 68.484 68.868 -0.014 0.000 0.866 39 T HN 0.352 nan 8.240 nan 0.000 0.427 40 L N 1.216 122.441 121.223 0.004 0.000 2.131 40 L HA -0.116 4.299 4.340 0.125 0.000 0.210 40 L C 2.521 179.397 176.870 0.011 0.000 1.092 40 L CA 0.805 55.649 54.840 0.006 0.000 0.759 40 L CB -0.595 41.465 42.059 0.002 0.000 0.903 40 L HN 0.211 nan 8.230 nan 0.000 0.435 41 N N -0.174 118.533 118.700 0.011 0.000 2.106 41 N HA -0.219 4.596 4.740 0.125 0.000 0.188 41 N C 1.826 177.351 175.510 0.025 0.000 1.029 41 N CA 1.141 54.201 53.050 0.017 0.000 0.848 41 N CB -0.216 38.279 38.487 0.013 0.000 1.007 41 N HN 0.368 nan 8.380 nan 0.000 0.423 42 Q N 0.387 120.200 119.800 0.022 0.000 2.084 42 Q HA -0.011 4.404 4.340 0.125 0.000 0.202 42 Q C 2.066 178.092 176.000 0.043 0.000 0.978 42 Q CA 0.926 56.747 55.803 0.029 0.000 0.844 42 Q CB -0.057 28.693 28.738 0.021 0.000 0.898 42 Q HN 0.345 nan 8.270 nan 0.000 0.426 43 I N 0.733 121.327 120.570 0.041 0.000 2.208 43 I HA -0.326 3.919 4.170 0.125 0.000 0.245 43 I C 2.589 178.756 176.117 0.083 0.000 1.097 43 I CA 1.279 62.612 61.300 0.056 0.000 1.363 43 I CB -0.311 37.710 38.000 0.034 0.000 1.051 43 I HN 0.216 nan 8.210 nan 0.000 0.413 44 K N 1.141 121.579 120.400 0.064 0.000 2.026 44 K HA -0.193 4.202 4.320 0.125 0.000 0.208 44 K C 2.324 178.993 176.600 0.115 0.000 1.048 44 K CA 1.442 57.781 56.287 0.087 0.000 0.929 44 K CB -0.055 32.475 32.500 0.051 0.000 0.713 44 K HN 0.219 nan 8.250 nan 0.000 0.439 45 R N 0.436 120.982 120.500 0.078 0.000 2.105 45 R HA -0.112 4.303 4.340 0.125 0.000 0.239 45 R C 2.470 178.815 176.300 0.076 0.000 1.135 45 R CA 1.416 57.554 56.100 0.065 0.000 0.967 45 R CB -0.329 29.998 30.300 0.045 0.000 0.861 45 R HN 0.240 nan 8.270 nan 0.000 0.442 46 L N -0.976 120.303 121.223 0.093 0.000 2.027 46 L HA -0.206 4.209 4.340 0.125 0.000 0.206 46 L C 2.356 179.303 176.870 0.129 0.000 1.074 46 L CA 1.193 56.094 54.840 0.101 0.000 0.745 46 L CB -0.509 41.610 42.059 0.100 0.000 0.898 46 L HN 0.168 nan 8.230 nan 0.000 0.433 47 Y N 1.092 121.412 120.300 0.033 0.000 2.224 47 Y HA -0.264 4.362 4.550 0.126 0.000 0.289 47 Y C 2.420 178.332 175.900 0.021 0.000 1.146 47 Y CA 1.658 59.776 58.100 0.030 0.000 1.182 47 Y CB -0.090 38.383 38.460 0.022 0.000 0.983 47 Y HN 0.216 nan 8.280 nan 0.000 0.524 48 E N -0.700 119.530 120.200 0.051 0.000 2.208 48 E HA -0.105 4.320 4.350 0.125 0.000 0.193 48 E C 2.055 178.607 176.600 -0.080 0.000 0.988 48 E CA 0.694 57.074 56.400 -0.033 0.000 0.828 48 E CB -0.157 29.561 29.700 0.029 0.000 0.763 48 E HN 0.521 nan 8.360 nan 0.000 0.478 49 A N -0.006 122.790 122.820 -0.040 0.000 2.178 49 A HA 0.259 4.654 4.320 0.125 0.000 0.211 49 A C 1.694 179.237 177.584 -0.068 0.000 1.157 49 A CA 0.876 52.890 52.037 -0.039 0.000 0.780 49 A CB 0.067 19.081 19.000 0.024 0.000 0.828 49 A HN 0.324 nan 8.150 nan 0.000 0.476 50 G N -2.030 106.721 108.800 -0.083 0.000 2.168 50 G HA2 -0.205 3.830 3.960 0.125 0.000 0.197 50 G HA3 -0.205 3.830 3.960 0.125 0.000 0.197 50 G C 0.299 175.311 174.900 0.186 0.000 0.997 50 G CA -0.057 45.017 45.100 -0.044 0.000 0.658 50 G HN 0.949 nan 8.290 nan 0.000 0.513 51 C N 1.097 120.480 119.300 0.138 0.000 2.648 51 C HA 0.519 5.054 4.460 0.125 0.000 0.415 51 C C 1.790 176.860 174.990 0.134 0.000 1.366 51 C CA 0.853 59.955 59.018 0.140 0.000 1.756 51 C CB -0.077 27.738 27.740 0.124 0.000 2.549 51 C HN 0.590 nan 8.230 nan 0.000 0.597 52 E N 3.130 123.397 120.200 0.113 0.000 2.307 52 E HA 0.274 4.699 4.350 0.125 0.000 0.195 52 E C -0.264 176.396 176.600 0.101 0.000 0.975 52 E CA 0.629 57.097 56.400 0.113 0.000 0.878 52 E CB 0.370 30.117 29.700 0.079 0.000 0.845 52 E HN 0.710 nan 8.360 nan 0.000 0.488 53 I N 0.826 121.443 120.570 0.079 0.000 2.656 53 I HA 0.253 4.499 4.170 0.125 0.000 0.292 53 I C -1.237 174.918 176.117 0.063 0.000 1.144 53 I CA -0.976 60.362 61.300 0.063 0.000 1.038 53 I CB 2.869 40.897 38.000 0.045 0.000 1.244 53 I HN -0.215 nan 8.210 nan 0.000 0.420 54 V N 6.252 126.202 119.914 0.061 0.000 2.459 54 V HA 0.523 4.718 4.120 0.125 0.000 0.295 54 V C -0.318 175.797 176.094 0.035 0.000 1.029 54 V CA -0.476 61.855 62.300 0.052 0.000 0.874 54 V CB 1.986 33.844 31.823 0.059 0.000 0.985 54 V HN 0.779 nan 8.190 nan 0.000 0.438 55 R N 4.510 125.022 120.500 0.019 0.000 2.297 55 R HA 0.703 5.118 4.340 0.125 0.000 0.308 55 R C -1.604 174.697 176.300 0.002 0.000 1.029 55 R CA -0.316 55.782 56.100 -0.004 0.000 0.929 55 R CB 1.624 31.907 30.300 -0.028 0.000 1.046 55 R HN 0.572 nan 8.270 nan 0.000 0.461 56 V N 4.172 124.083 119.914 -0.004 0.000 2.483 56 V HA 0.476 4.671 4.120 0.125 0.000 0.297 56 V C -0.228 175.862 176.094 -0.006 0.000 1.027 56 V CA -0.818 61.483 62.300 0.002 0.000 0.855 56 V CB 1.582 33.412 31.823 0.011 0.000 0.995 56 V HN 1.026 nan 8.190 nan 0.000 0.424 57 A N 4.003 126.825 122.820 0.003 0.000 2.425 57 A HA 0.593 4.989 4.320 0.125 0.000 0.249 57 A C -0.038 177.561 177.584 0.025 0.000 1.084 57 A CA -0.044 51.997 52.037 0.007 0.000 0.781 57 A CB 1.043 20.059 19.000 0.027 0.000 1.019 57 A HN 1.358 nan 8.150 nan 0.000 0.490 58 V N 5.124 125.053 119.914 0.026 0.000 2.546 58 V HA 0.329 4.524 4.120 0.125 0.000 0.260 58 V C -2.005 174.143 176.094 0.089 0.000 0.933 58 V CA -0.845 61.505 62.300 0.083 0.000 0.994 58 V CB 1.589 33.469 31.823 0.096 0.000 1.160 58 V HN 0.819 nan 8.190 nan 0.000 0.523 59 P HA 0.145 nan 4.420 nan 0.000 0.235 59 P C 0.151 177.195 177.300 -0.427 0.000 1.177 59 P CA 0.780 63.686 63.100 -0.322 0.000 0.785 59 P CB 0.435 31.827 31.700 -0.514 0.000 0.885 60 H N -1.641 117.604 119.070 0.293 0.000 2.907 60 H HA 0.284 4.915 4.556 0.125 0.000 0.361 60 H C 1.338 176.860 175.328 0.323 0.000 1.194 60 H CA -0.947 55.289 56.048 0.314 0.000 1.152 60 H CB 1.405 31.261 29.762 0.157 0.000 1.867 60 H HN -0.277 nan 8.280 nan 0.000 0.561 61 K N 0.283 120.890 120.400 0.346 0.000 2.147 61 K HA -0.147 4.248 4.320 0.125 0.000 0.205 61 K C 0.845 177.495 176.600 0.083 0.000 1.049 61 K CA 1.960 58.315 56.287 0.114 0.000 0.936 61 K CB 0.042 32.583 32.500 0.068 0.000 0.722 61 K HN 0.413 nan 8.250 nan 0.000 0.446 62 E N 1.396 121.660 120.200 0.107 0.000 2.153 62 E HA -0.154 4.271 4.350 0.125 0.000 0.194 62 E C 1.576 178.266 176.600 0.151 0.000 0.988 62 E CA 1.604 58.046 56.400 0.070 0.000 0.811 62 E CB -0.121 29.540 29.700 -0.065 0.000 0.746 62 E HN 0.435 nan 8.360 nan 0.000 0.466 63 D N -0.205 120.320 120.400 0.209 0.000 2.123 63 D HA -0.098 4.617 4.640 0.125 0.000 0.200 63 D C 2.000 178.359 176.300 0.098 0.000 0.976 63 D CA 0.903 55.015 54.000 0.188 0.000 0.831 63 D CB -0.090 40.834 40.800 0.206 0.000 0.974 63 D HN 0.078 nan 8.370 nan 0.000 0.469 64 V N 1.757 121.707 119.914 0.060 0.000 2.343 64 V HA -0.238 3.957 4.120 0.125 0.000 0.247 64 V C 2.226 178.313 176.094 -0.012 0.000 1.051 64 V CA 1.698 63.986 62.300 -0.020 0.000 1.036 64 V CB -0.608 31.131 31.823 -0.140 0.000 0.654 64 V HN 0.160 nan 8.190 nan 0.000 0.451 65 E N 0.308 120.510 120.200 0.005 0.000 2.265 65 E HA -0.121 4.304 4.350 0.125 0.000 0.196 65 E C 2.104 178.716 176.600 0.021 0.000 0.996 65 E CA 1.151 57.555 56.400 0.007 0.000 0.832 65 E CB -0.253 29.454 29.700 0.013 0.000 0.756 65 E HN 0.629 nan 8.360 nan 0.000 0.491 66 A N 0.303 123.148 122.820 0.043 0.000 2.132 66 A HA 0.016 4.412 4.320 0.125 0.000 0.213 66 A C 1.889 179.487 177.584 0.024 0.000 1.154 66 A CA 0.121 52.185 52.037 0.045 0.000 0.753 66 A CB 0.014 19.061 19.000 0.078 0.000 0.826 66 A HN 0.111 nan 8.150 nan 0.000 0.469 67 L N 0.229 121.461 121.223 0.014 0.000 2.141 67 L HA -0.109 4.306 4.340 0.125 0.000 0.209 67 L C 2.222 179.082 176.870 -0.017 0.000 1.094 67 L CA 2.117 56.956 54.840 -0.002 0.000 0.763 67 L CB -0.532 41.520 42.059 -0.012 0.000 0.908 67 L HN 0.616 nan 8.230 nan 0.000 0.437 68 E N -0.698 119.492 120.200 -0.017 0.000 2.051 68 E HA -0.281 4.145 4.350 0.125 0.000 0.192 68 E C 2.068 178.659 176.600 -0.015 0.000 0.991 68 E CA 1.380 57.766 56.400 -0.024 0.000 0.799 68 E CB 0.008 29.696 29.700 -0.020 0.000 0.748 68 E HN 0.587 nan 8.360 nan 0.000 0.449 69 E N 0.280 120.477 120.200 -0.004 0.000 2.072 69 E HA -0.181 4.244 4.350 0.125 0.000 0.191 69 E C 2.190 178.791 176.600 0.002 0.000 0.985 69 E CA 1.033 57.434 56.400 0.001 0.000 0.801 69 E CB -0.072 29.631 29.700 0.006 0.000 0.750 69 E HN 0.303 nan 8.360 nan 0.000 0.452 70 I N 0.949 121.522 120.570 0.004 0.000 2.118 70 I HA -0.297 3.948 4.170 0.125 0.000 0.241 70 I C 2.624 178.750 176.117 0.016 0.000 1.070 70 I CA 1.524 62.830 61.300 0.009 0.000 1.327 70 I CB -0.507 37.500 38.000 0.011 0.000 1.034 70 I HN 0.194 nan 8.210 nan 0.000 0.405 71 V N -1.498 118.419 119.914 0.005 0.000 2.626 71 V HA -0.211 3.984 4.120 0.125 0.000 0.252 71 V C 2.228 178.354 176.094 0.052 0.000 1.067 71 V CA 1.501 63.814 62.300 0.022 0.000 1.081 71 V CB -0.835 30.922 31.823 -0.110 0.000 0.686 71 V HN 0.361 nan 8.190 nan 0.000 0.468 72 K N 0.555 120.965 120.400 0.017 0.000 2.062 72 K HA 0.003 4.398 4.320 0.125 0.000 0.205 72 K C 2.114 178.721 176.600 0.013 0.000 1.051 72 K CA 1.569 57.866 56.287 0.018 0.000 0.941 72 K CB -0.134 32.369 32.500 0.004 0.000 0.719 72 K HN 0.447 nan 8.250 nan 0.000 0.440 73 K N 0.517 120.919 120.400 0.004 0.000 2.374 73 K HA 0.084 4.479 4.320 0.125 0.000 0.196 73 K C 0.412 176.994 176.600 -0.029 0.000 1.023 73 K CA -0.180 56.100 56.287 -0.012 0.000 1.103 73 K CB 0.867 33.361 32.500 -0.010 0.000 0.848 73 K HN -0.081 nan 8.250 nan 0.000 0.528 74 S N 1.985 117.676 115.700 -0.015 0.000 2.549 74 S HA 0.118 4.663 4.470 0.125 0.000 0.279 74 S C -1.469 173.067 174.600 -0.108 0.000 1.321 74 S CA -1.451 56.726 58.200 -0.040 0.000 1.054 74 S CB 0.715 63.922 63.200 0.013 0.000 0.899 74 S HN 0.056 nan 8.310 nan 0.000 0.497 75 P HA 0.108 nan 4.420 nan 0.000 0.236 75 P C -0.057 177.032 177.300 -0.351 0.000 1.177 75 P CA 0.584 63.405 63.100 -0.465 0.000 0.773 75 P CB 0.186 31.271 31.700 -1.025 0.000 0.878 76 M N -0.169 119.340 119.600 -0.152 0.000 2.598 76 M HA 0.459 5.014 4.480 0.125 0.000 0.317 76 M C -2.600 173.669 176.300 -0.052 0.000 1.179 76 M CA -2.779 52.504 55.300 -0.029 0.000 0.936 76 M CB 2.316 34.957 32.600 0.068 0.000 1.713 76 M HN -0.392 nan 8.290 nan 0.000 0.460 77 P HA 0.088 nan 4.420 nan 0.000 0.267 77 P C -1.245 176.114 177.300 0.098 0.000 1.200 77 P CA -0.207 62.787 63.100 -0.177 0.000 0.772 77 P CB 0.419 32.005 31.700 -0.190 0.000 0.855 78 V N 4.935 125.041 119.914 0.320 0.000 2.448 78 V HA 0.363 4.558 4.120 0.125 0.000 0.295 78 V C 0.289 176.456 176.094 0.122 0.000 1.025 78 V CA -0.470 61.936 62.300 0.178 0.000 0.859 78 V CB 1.385 33.293 31.823 0.142 0.000 0.988 78 V HN 0.377 nan 8.190 nan 0.000 0.431 79 I N 4.127 124.731 120.570 0.058 0.000 2.339 79 I HA 0.569 4.814 4.170 0.125 0.000 0.290 79 I C 0.623 176.732 176.117 -0.013 0.000 0.994 79 I CA -0.471 60.840 61.300 0.018 0.000 1.191 79 I CB 1.668 39.663 38.000 -0.008 0.000 1.343 79 I HN 0.678 nan 8.210 nan 0.000 0.458 80 A N 5.340 128.144 122.820 -0.027 0.000 2.362 80 A HA 0.160 4.555 4.320 0.125 0.000 0.276 80 A C -0.213 177.317 177.584 -0.091 0.000 1.153 80 A CA -0.316 51.694 52.037 -0.045 0.000 0.813 80 A CB 0.181 19.157 19.000 -0.040 0.000 1.081 80 A HN 0.699 nan 8.150 nan 0.000 0.507 81 D N 3.202 123.537 120.400 -0.109 0.000 2.380 81 D HA 0.340 5.055 4.640 0.125 0.000 0.230 81 D C -0.377 175.751 176.300 -0.288 0.000 1.154 81 D CA -0.059 53.815 54.000 -0.211 0.000 0.859 81 D CB 0.379 41.076 40.800 -0.171 0.000 1.045 81 D HN 0.272 nan 8.370 nan 0.000 0.495 82 I N 3.368 123.712 120.570 -0.377 0.000 2.437 82 I HA 0.225 4.470 4.170 0.125 0.000 0.298 82 I C 0.724 176.460 176.117 -0.635 0.000 0.984 82 I CA -0.467 60.616 61.300 -0.360 0.000 1.214 82 I CB 1.511 39.378 38.000 -0.222 0.000 1.365 82 I HN 0.533 nan 8.210 nan 0.000 0.469 83 H N 2.868 121.696 119.070 -0.404 0.000 2.027 83 H HA 0.263 4.894 4.556 0.125 0.000 0.209 83 H C 0.826 175.747 175.328 -0.679 0.000 0.903 83 H CA 0.671 56.293 56.048 -0.709 0.000 1.078 83 H CB 0.487 29.523 29.762 -1.210 0.000 1.248 83 H HN 0.475 nan 8.280 nan 0.000 0.432 84 F N 0.096 120.032 119.950 -0.023 0.000 2.602 84 F HA 0.459 5.061 4.527 0.125 0.000 0.284 84 F C 0.922 176.682 175.800 -0.066 0.000 1.111 84 F CA 0.042 58.011 58.000 -0.052 0.000 1.405 84 F CB 0.793 39.746 39.000 -0.077 0.000 1.121 84 F HN 0.018 nan 8.300 nan 0.000 0.603 85 A N 1.114 123.958 122.820 0.041 0.000 2.258 85 A HA 0.487 4.882 4.320 0.125 0.000 0.316 85 A C -1.933 175.696 177.584 0.076 0.000 1.279 85 A CA -1.437 50.639 52.037 0.065 0.000 0.876 85 A CB 0.332 19.365 19.000 0.055 0.000 1.170 85 A HN -0.049 nan 8.150 nan 0.000 0.520 86 P HA -0.188 nan 4.420 nan 0.000 0.218 86 P C 1.738 179.074 177.300 0.061 0.000 1.148 86 P CA 1.981 65.079 63.100 -0.004 0.000 0.822 86 P CB 0.157 31.895 31.700 0.063 0.000 0.784 87 S N -2.063 113.795 115.700 0.263 0.000 2.399 87 S HA -0.223 4.322 4.470 0.125 0.000 0.231 87 S C 1.941 176.700 174.600 0.265 0.000 1.022 87 S CA 1.019 59.438 58.200 0.364 0.000 0.983 87 S CB -1.850 61.518 63.200 0.279 0.000 0.803 87 S HN 0.193 nan 8.310 nan 0.000 0.480 88 Y N 1.878 122.200 120.300 0.037 0.000 2.352 88 Y HA 0.054 4.679 4.550 0.125 0.000 0.292 88 Y C 2.852 178.712 175.900 -0.066 0.000 1.136 88 Y CA 0.542 58.641 58.100 -0.003 0.000 1.227 88 Y CB -0.371 38.081 38.460 -0.012 0.000 0.991 88 Y HN 0.430 nan 8.280 nan 0.000 0.545 89 A N -0.291 122.512 122.820 -0.028 0.000 1.897 89 A HA -0.120 4.275 4.320 0.125 0.000 0.215 89 A C 1.867 179.324 177.584 -0.211 0.000 1.181 89 A CA 1.123 53.038 52.037 -0.203 0.000 0.620 89 A CB -1.108 17.660 19.000 -0.387 0.000 0.821 89 A HN 0.464 nan 8.150 nan 0.000 0.443 90 F N 0.030 119.964 119.950 -0.026 0.000 2.186 90 F HA -0.092 4.510 4.527 0.125 0.000 0.299 90 F C 2.076 177.840 175.800 -0.059 0.000 1.090 90 F CA 1.016 58.987 58.000 -0.048 0.000 1.307 90 F CB -0.280 38.692 39.000 -0.046 0.000 1.019 90 F HN 0.097 nan 8.300 nan 0.000 0.489 91 L N -1.175 120.110 121.223 0.102 0.000 2.109 91 L HA -0.148 4.267 4.340 0.125 0.000 0.207 91 L C 2.439 179.288 176.870 -0.034 0.000 1.086 91 L CA 0.778 55.615 54.840 -0.005 0.000 0.760 91 L CB -0.666 41.328 42.059 -0.109 0.000 0.910 91 L HN 0.023 nan 8.230 nan 0.000 0.437 92 S N -0.190 115.487 115.700 -0.037 0.000 2.356 92 S HA -0.155 4.390 4.470 0.125 0.000 0.223 92 S C 2.013 176.587 174.600 -0.042 0.000 1.032 92 S CA 1.428 59.603 58.200 -0.041 0.000 1.005 92 S CB -0.199 62.980 63.200 -0.036 0.000 0.867 92 S HN 0.315 nan 8.310 nan 0.000 0.449 93 M N 0.954 120.535 119.600 -0.031 0.000 2.159 93 M HA -0.084 4.471 4.480 0.125 0.000 0.263 93 M C 2.312 178.599 176.300 -0.021 0.000 1.063 93 M CA 1.153 56.437 55.300 -0.027 0.000 1.110 93 M CB -0.358 32.237 32.600 -0.009 0.000 1.374 93 M HN 0.212 nan 8.290 nan 0.000 0.411 94 E N 0.741 120.938 120.200 -0.005 0.000 2.268 94 E HA -0.170 4.256 4.350 0.125 0.000 0.195 94 E C 1.357 177.939 176.600 -0.030 0.000 0.995 94 E CA 1.097 57.490 56.400 -0.012 0.000 0.836 94 E CB 0.139 29.837 29.700 -0.004 0.000 0.763 94 E HN 0.178 nan 8.360 nan 0.000 0.491 95 K N -0.738 119.638 120.400 -0.041 0.000 2.525 95 K HA 0.049 4.444 4.320 0.125 0.000 0.192 95 K C 0.848 177.404 176.600 -0.073 0.000 1.029 95 K CA 0.715 56.972 56.287 -0.050 0.000 1.029 95 K CB 0.057 32.528 32.500 -0.049 0.000 0.814 95 K HN 0.247 nan 8.250 nan 0.000 0.503 96 G N -0.156 108.592 108.800 -0.087 0.000 2.130 96 G HA2 -0.223 3.812 3.960 0.125 0.000 0.216 96 G HA3 -0.223 3.812 3.960 0.125 0.000 0.216 96 G C 0.005 174.746 174.900 -0.266 0.000 0.999 96 G CA 0.112 45.130 45.100 -0.136 0.000 0.686 96 G HN 0.181 nan 8.290 nan 0.000 0.515 97 V N 1.307 121.099 119.914 -0.203 0.000 2.872 97 V HA 0.247 4.442 4.120 0.125 0.000 0.307 97 V C 1.846 177.802 176.094 -0.230 0.000 1.072 97 V CA 0.180 62.342 62.300 -0.229 0.000 1.148 97 V CB 0.648 32.413 31.823 -0.097 0.000 0.954 97 V HN 0.440 nan 8.190 nan 0.000 0.490 98 H N 3.917 122.996 119.070 0.014 0.000 2.482 98 H HA 0.253 4.885 4.556 0.126 0.000 0.286 98 H C 0.751 176.100 175.328 0.035 0.000 1.017 98 H CA 0.961 57.024 56.048 0.025 0.000 1.322 98 H CB 0.533 30.309 29.762 0.024 0.000 1.426 98 H HN 0.693 nan 8.280 nan 0.000 0.546 99 G N 0.470 109.338 108.800 0.113 0.000 2.698 99 G HA2 0.502 4.538 3.960 0.125 0.000 0.293 99 G HA3 0.502 4.538 3.960 0.125 0.000 0.293 99 G C -1.169 173.745 174.900 0.022 0.000 1.437 99 G CA -0.730 44.417 45.100 0.079 0.000 0.852 99 G HN 0.169 nan 8.290 nan 0.000 0.499 100 I N -1.500 119.075 120.570 0.009 0.000 2.689 100 I HA 0.923 5.168 4.170 0.125 0.000 0.299 100 I C -0.448 175.634 176.117 -0.057 0.000 1.059 100 I CA -1.559 59.714 61.300 -0.045 0.000 1.055 100 I CB 2.567 40.520 38.000 -0.079 0.000 1.243 100 I HN 0.584 nan 8.210 nan 0.000 0.425 101 R N 6.186 126.615 120.500 -0.118 0.000 2.437 101 R HA 0.851 5.266 4.340 0.125 0.000 0.310 101 R C -1.237 174.934 176.300 -0.216 0.000 0.955 101 R CA -0.499 55.509 56.100 -0.153 0.000 0.851 101 R CB 1.285 31.475 30.300 -0.183 0.000 1.161 101 R HN 0.910 nan 8.270 nan 0.000 0.446 102 I N -0.616 119.837 120.570 -0.196 0.000 2.934 102 I HA 0.571 4.817 4.170 0.125 0.000 0.306 102 I C -0.974 174.997 176.117 -0.244 0.000 1.110 102 I CA -1.398 59.761 61.300 -0.235 0.000 1.019 102 I CB 2.759 40.639 38.000 -0.200 0.000 1.227 102 I HN 0.431 nan 8.210 nan 0.000 0.434 103 N N 4.621 123.173 118.700 -0.246 0.000 2.699 103 N HA 0.287 5.102 4.740 0.125 0.000 0.232 103 N C -1.992 173.329 175.510 -0.317 0.000 1.027 103 N CA -1.751 51.150 53.050 -0.248 0.000 0.920 103 N CB 1.192 39.589 38.487 -0.150 0.000 1.148 103 N HN 0.519 nan 8.380 nan 0.000 0.509 104 P HA -0.105 nan 4.420 nan 0.000 0.221 104 P C 1.342 178.290 177.300 -0.587 0.000 1.145 104 P CA 0.804 63.421 63.100 -0.805 0.000 0.795 104 P CB 0.354 31.056 31.700 -1.663 0.000 0.775 105 G N 1.361 109.958 108.800 -0.340 0.000 2.422 105 G HA2 -0.237 3.798 3.960 0.125 0.000 0.218 105 G HA3 -0.237 3.798 3.960 0.125 0.000 0.218 105 G C 1.055 176.021 174.900 0.111 0.000 1.146 105 G CA 1.017 46.188 45.100 0.119 0.000 0.769 105 G HN 0.444 nan 8.290 nan 0.000 0.547 106 N N -1.002 117.710 118.700 0.019 0.000 2.232 106 N HA 0.159 4.974 4.740 0.125 0.000 0.240 106 N C 1.074 176.603 175.510 0.032 0.000 1.307 106 N CA -0.387 52.694 53.050 0.052 0.000 0.859 106 N CB 0.012 38.539 38.487 0.067 0.000 1.260 106 N HN 0.194 nan 8.380 nan 0.000 0.501 107 I N 0.099 120.656 120.570 -0.022 0.000 2.439 107 I HA 0.307 4.553 4.170 0.125 0.000 0.251 107 I C 0.890 177.023 176.117 0.026 0.000 1.139 107 I CA 1.093 62.375 61.300 -0.029 0.000 1.438 107 I CB -0.183 37.755 38.000 -0.103 0.000 1.085 107 I HN 0.372 nan 8.210 nan 0.000 0.427 108 G N -0.930 107.901 108.800 0.052 0.000 2.335 108 G HA2 0.180 4.215 3.960 0.125 0.000 0.291 108 G HA3 0.180 4.215 3.960 0.125 0.000 0.291 108 G C -1.231 173.742 174.900 0.122 0.000 1.261 108 G CA -0.896 44.254 45.100 0.083 0.000 0.871 108 G HN 0.007 nan 8.290 nan 0.000 0.491 109 K N 0.200 120.673 120.400 0.120 0.000 2.219 109 K HA 0.209 4.604 4.320 0.125 0.000 0.258 109 K C 1.188 177.904 176.600 0.193 0.000 1.008 109 K CA -0.162 56.213 56.287 0.147 0.000 0.928 109 K CB 1.367 33.931 32.500 0.105 0.000 0.983 109 K HN 0.635 nan 8.250 nan 0.000 0.484 110 E N 1.321 121.670 120.200 0.248 0.000 2.130 110 E HA -0.270 4.155 4.350 0.125 0.000 0.196 110 E C 1.344 178.063 176.600 0.198 0.000 0.998 110 E CA 1.304 57.911 56.400 0.345 0.000 0.806 110 E CB 0.270 30.150 29.700 0.300 0.000 0.738 110 E HN 0.420 nan 8.360 nan 0.000 0.459 111 E N 0.302 120.555 120.200 0.089 0.000 2.150 111 E HA -0.148 4.277 4.350 0.125 0.000 0.193 111 E C 2.048 178.619 176.600 -0.049 0.000 0.985 111 E CA 0.719 57.106 56.400 -0.021 0.000 0.814 111 E CB -0.061 29.636 29.700 -0.005 0.000 0.752 111 E HN 0.409 nan 8.360 nan 0.000 0.466 112 I N -0.210 120.377 120.570 0.028 0.000 2.500 112 I HA -0.177 4.068 4.170 0.125 0.000 0.252 112 I C 2.343 178.472 176.117 0.019 0.000 1.142 112 I CA 0.308 61.642 61.300 0.058 0.000 1.451 112 I CB -0.155 37.900 38.000 0.092 0.000 1.093 112 I HN -0.111 nan 8.210 nan 0.000 0.430 113 V N 1.107 121.038 119.914 0.029 0.000 2.358 113 V HA -0.259 3.936 4.120 0.125 0.000 0.246 113 V C 2.686 178.685 176.094 -0.158 0.000 1.047 113 V CA 1.873 64.188 62.300 0.026 0.000 1.035 113 V CB -0.794 31.192 31.823 0.273 0.000 0.658 113 V HN 0.424 nan 8.190 nan 0.000 0.452 114 R N 0.155 120.377 120.500 -0.463 0.000 2.091 114 R HA -0.229 4.187 4.340 0.125 0.000 0.238 114 R C 2.250 178.202 176.300 -0.580 0.000 1.136 114 R CA 2.167 57.580 56.100 -1.145 0.000 0.959 114 R CB -0.190 29.256 30.300 -1.424 0.000 0.856 114 R HN 0.622 nan 8.270 nan 0.000 0.437 115 E N 0.002 120.033 120.200 -0.282 0.000 2.152 115 E HA -0.136 4.289 4.350 0.125 0.000 0.192 115 E C 2.041 178.694 176.600 0.088 0.000 0.983 115 E CA 1.130 57.486 56.400 -0.074 0.000 0.818 115 E CB -0.028 29.695 29.700 0.037 0.000 0.758 115 E HN 0.401 nan 8.360 nan 0.000 0.467 116 I N 0.456 121.010 120.570 -0.027 0.000 2.179 116 I HA -0.274 3.971 4.170 0.125 0.000 0.242 116 I C 2.287 178.235 176.117 -0.283 0.000 1.088 116 I CA 0.866 62.003 61.300 -0.272 0.000 1.357 116 I CB -0.185 37.554 38.000 -0.436 0.000 1.051 116 I HN -0.004 nan 8.210 nan 0.000 0.409 117 V N 0.460 120.148 119.914 -0.376 0.000 2.343 117 V HA -0.266 3.929 4.120 0.125 0.000 0.247 117 V C 2.398 178.169 176.094 -0.539 0.000 1.051 117 V CA 1.794 63.732 62.300 -0.602 0.000 1.036 117 V CB -0.628 30.809 31.823 -0.643 0.000 0.654 117 V HN 0.418 nan 8.190 nan 0.000 0.451 118 E N -0.218 119.785 120.200 -0.329 0.000 2.049 118 E HA -0.315 4.110 4.350 0.125 0.000 0.198 118 E C 2.274 178.783 176.600 -0.151 0.000 1.007 118 E CA 1.790 58.066 56.400 -0.207 0.000 0.809 118 E CB -0.102 29.500 29.700 -0.163 0.000 0.749 118 E HN 0.558 nan 8.360 nan 0.000 0.450 119 E N 0.562 120.706 120.200 -0.094 0.000 2.072 119 E HA -0.124 4.301 4.350 0.125 0.000 0.191 119 E C 1.771 178.328 176.600 -0.072 0.000 0.985 119 E CA 1.295 57.683 56.400 -0.021 0.000 0.801 119 E CB -0.213 29.575 29.700 0.147 0.000 0.750 119 E HN 0.245 nan 8.360 nan 0.000 0.452 120 A N 0.983 123.692 122.820 -0.184 0.000 1.902 120 A HA -0.225 4.171 4.320 0.125 0.000 0.217 120 A C 2.186 179.694 177.584 -0.127 0.000 1.181 120 A CA 1.907 53.828 52.037 -0.193 0.000 0.623 120 A CB -0.603 18.192 19.000 -0.341 0.000 0.818 120 A HN 0.254 nan 8.150 nan 0.000 0.443 121 K N -0.605 119.631 120.400 -0.273 0.000 2.063 121 K HA -0.169 4.226 4.320 0.125 0.000 0.208 121 K C 2.361 179.017 176.600 0.094 0.000 1.048 121 K CA 1.477 57.797 56.287 0.056 0.000 0.928 121 K CB -0.203 32.330 32.500 0.053 0.000 0.713 121 K HN 0.423 nan 8.250 nan 0.000 0.442 122 R N 0.346 120.858 120.500 0.019 0.000 2.081 122 R HA -0.068 4.347 4.340 0.125 0.000 0.235 122 R C 2.133 178.458 176.300 0.042 0.000 1.131 122 R CA 1.518 57.636 56.100 0.029 0.000 0.960 122 R CB 0.055 30.356 30.300 0.002 0.000 0.856 122 R HN 0.173 nan 8.270 nan 0.000 0.436 123 R N -1.347 119.176 120.500 0.038 0.000 2.246 123 R HA 0.080 4.495 4.340 0.125 0.000 0.199 123 R C 0.910 177.254 176.300 0.073 0.000 0.984 123 R CA 0.611 56.737 56.100 0.043 0.000 1.015 123 R CB 0.505 30.821 30.300 0.027 0.000 0.930 123 R HN 0.463 nan 8.270 nan 0.000 0.475 124 G N 1.572 110.439 108.800 0.111 0.000 2.160 124 G HA2 -0.251 3.784 3.960 0.125 0.000 0.244 124 G HA3 -0.251 3.784 3.960 0.125 0.000 0.244 124 G C 0.101 175.101 174.900 0.166 0.000 1.022 124 G CA 0.294 45.485 45.100 0.153 0.000 0.741 124 G HN 0.300 nan 8.290 nan 0.000 0.508 125 V N -1.310 118.697 119.914 0.155 0.000 2.546 125 V HA 0.872 5.067 4.120 0.125 0.000 0.284 125 V C 0.701 176.944 176.094 0.250 0.000 1.050 125 V CA -0.088 62.304 62.300 0.153 0.000 0.981 125 V CB 1.330 33.199 31.823 0.076 0.000 0.990 125 V HN 1.784 nan 8.190 nan 0.000 0.474 126 A N 5.111 128.066 122.820 0.224 0.000 2.371 126 A HA 0.690 5.085 4.320 0.125 0.000 0.257 126 A C -0.124 177.616 177.584 0.261 0.000 1.089 126 A CA -0.379 51.818 52.037 0.266 0.000 0.794 126 A CB 0.722 19.820 19.000 0.163 0.000 1.029 126 A HN 1.401 nan 8.150 nan 0.000 0.488 127 V N 2.811 122.953 119.914 0.379 0.000 2.555 127 V HA 0.466 4.661 4.120 0.125 0.000 0.302 127 V C 0.301 176.545 176.094 0.250 0.000 1.038 127 V CA -0.760 61.730 62.300 0.317 0.000 0.887 127 V CB 1.602 33.717 31.823 0.486 0.000 0.991 127 V HN 0.921 nan 8.190 nan 0.000 0.434 128 R N 4.033 124.591 120.500 0.097 0.000 2.229 128 R HA 0.532 4.947 4.340 0.125 0.000 0.332 128 R C -0.906 175.369 176.300 -0.041 0.000 0.989 128 R CA -0.576 55.535 56.100 0.018 0.000 0.842 128 R CB 0.956 31.204 30.300 -0.086 0.000 1.119 128 R HN 0.688 nan 8.270 nan 0.000 0.456 129 I N 3.586 124.113 120.570 -0.072 0.000 2.363 129 I HA 0.120 4.366 4.170 0.125 0.000 0.292 129 I C 0.981 176.978 176.117 -0.200 0.000 1.075 129 I CA 0.050 61.222 61.300 -0.214 0.000 1.333 129 I CB 1.265 39.055 38.000 -0.351 0.000 1.415 129 I HN 0.611 nan 8.210 nan 0.000 0.502 130 G N 6.459 115.134 108.800 -0.208 0.000 2.319 130 G HA2 0.493 4.528 3.960 0.125 0.000 0.308 130 G HA3 0.493 4.528 3.960 0.125 0.000 0.308 130 G C -0.523 174.275 174.900 -0.170 0.000 1.117 130 G CA -0.344 44.654 45.100 -0.169 0.000 0.903 130 G HN 0.496 nan 8.290 nan 0.000 0.436 131 V N 1.524 121.358 119.914 -0.132 0.000 2.555 131 V HA 0.763 4.958 4.120 0.125 0.000 0.302 131 V C -0.628 175.433 176.094 -0.055 0.000 1.038 131 V CA -1.196 61.052 62.300 -0.086 0.000 0.887 131 V CB 1.730 33.521 31.823 -0.054 0.000 0.991 131 V HN 0.715 nan 8.190 nan 0.000 0.434 132 N N 2.727 121.410 118.700 -0.028 0.000 2.610 132 N HA 0.247 5.063 4.740 0.125 0.000 0.264 132 N C 0.850 176.363 175.510 0.005 0.000 1.348 132 N CA 0.103 53.144 53.050 -0.014 0.000 0.819 132 N CB 2.526 41.006 38.487 -0.012 0.000 1.521 132 N HN 0.773 nan 8.380 nan 0.000 0.497 133 S N 0.924 116.631 115.700 0.011 0.000 2.372 133 S HA -0.149 4.397 4.470 0.125 0.000 0.227 133 S C 1.662 176.283 174.600 0.035 0.000 1.044 133 S CA 2.467 60.683 58.200 0.026 0.000 1.050 133 S CB -0.691 62.528 63.200 0.032 0.000 0.901 133 S HN 0.708 nan 8.310 nan 0.000 0.447 134 G N -0.139 108.679 108.800 0.029 0.000 2.484 134 G HA2 -0.073 3.962 3.960 0.125 0.000 0.218 134 G HA3 -0.073 3.962 3.960 0.125 0.000 0.218 134 G C 1.517 176.443 174.900 0.043 0.000 1.130 134 G CA 1.022 46.144 45.100 0.037 0.000 0.784 134 G HN 0.750 nan 8.290 nan 0.000 0.543 135 S N -0.608 115.113 115.700 0.035 0.000 2.575 135 S HA 0.309 4.854 4.470 0.125 0.000 0.215 135 S C 0.887 175.538 174.600 0.085 0.000 0.966 135 S CA -0.525 57.702 58.200 0.044 0.000 0.911 135 S CB -0.026 63.174 63.200 0.000 0.000 0.780 135 S HN 0.147 nan 8.310 nan 0.000 0.514 136 L N 2.533 123.802 121.223 0.076 0.000 2.455 136 L HA 0.249 4.664 4.340 0.125 0.000 0.272 136 L C -0.142 176.791 176.870 0.105 0.000 1.174 136 L CA -0.105 54.789 54.840 0.090 0.000 0.869 136 L CB 0.636 42.730 42.059 0.057 0.000 1.130 136 L HN 0.276 nan 8.230 nan 0.000 0.474 137 E N 3.248 123.523 120.200 0.125 0.000 2.354 137 E HA 0.009 4.434 4.350 0.125 0.000 0.269 137 E C 0.653 177.305 176.600 0.086 0.000 1.036 137 E CA -0.033 56.437 56.400 0.116 0.000 0.876 137 E CB 0.896 30.664 29.700 0.114 0.000 1.009 137 E HN 0.348 nan 8.360 nan 0.000 0.416 138 K N 2.227 122.673 120.400 0.077 0.000 2.059 138 K HA -0.334 4.061 4.320 0.125 0.000 0.212 138 K C 1.500 178.132 176.600 0.053 0.000 1.050 138 K CA 2.226 58.550 56.287 0.062 0.000 0.927 138 K CB -0.074 32.459 32.500 0.055 0.000 0.714 138 K HN 0.678 nan 8.250 nan 0.000 0.447 139 D N 0.196 120.624 120.400 0.046 0.000 2.157 139 D HA -0.222 4.493 4.640 0.125 0.000 0.191 139 D C 1.771 178.097 176.300 0.044 0.000 1.004 139 D CA 1.808 55.826 54.000 0.031 0.000 0.854 139 D CB -0.105 40.705 40.800 0.015 0.000 0.936 139 D HN 0.348 nan 8.370 nan 0.000 0.446 140 L N -0.650 120.618 121.223 0.075 0.000 2.375 140 L HA 0.033 4.448 4.340 0.125 0.000 0.215 140 L C 2.187 179.153 176.870 0.161 0.000 1.108 140 L CA -0.187 54.735 54.840 0.137 0.000 0.830 140 L CB -0.087 42.059 42.059 0.144 0.000 0.959 140 L HN 0.174 nan 8.230 nan 0.000 0.457 141 L N 0.179 121.464 121.223 0.104 0.000 2.093 141 L HA -0.179 4.237 4.340 0.125 0.000 0.208 141 L C 2.489 179.409 176.870 0.083 0.000 1.085 141 L CA 1.665 56.562 54.840 0.095 0.000 0.755 141 L CB -0.872 41.236 42.059 0.081 0.000 0.904 141 L HN 0.276 nan 8.230 nan 0.000 0.435 142 E N 0.062 120.296 120.200 0.057 0.000 2.072 142 E HA -0.211 4.214 4.350 0.125 0.000 0.191 142 E C 2.264 178.861 176.600 -0.006 0.000 0.985 142 E CA 1.205 57.623 56.400 0.029 0.000 0.801 142 E CB 0.021 29.731 29.700 0.018 0.000 0.750 142 E HN 0.249 nan 8.360 nan 0.000 0.452 143 K N -1.076 119.304 120.400 -0.035 0.000 2.026 143 K HA -0.160 4.235 4.320 0.125 0.000 0.208 143 K C 1.495 177.926 176.600 -0.282 0.000 1.048 143 K CA 1.511 57.689 56.287 -0.181 0.000 0.929 143 K CB -0.142 32.204 32.500 -0.256 0.000 0.713 143 K HN 0.244 nan 8.250 nan 0.000 0.439 144 Y N -1.303 118.956 120.300 -0.069 0.000 2.509 144 Y HA 0.158 4.783 4.550 0.125 0.000 0.270 144 Y C 1.691 177.515 175.900 -0.127 0.000 1.103 144 Y CA 0.499 58.516 58.100 -0.138 0.000 1.278 144 Y CB 1.096 39.415 38.460 -0.235 0.000 1.087 144 Y HN 0.425 nan 8.280 nan 0.000 0.542 145 G N 0.028 108.887 108.800 0.098 0.000 2.454 145 G HA2 -0.331 3.704 3.960 0.125 0.000 0.225 145 G HA3 -0.331 3.704 3.960 0.125 0.000 0.225 145 G C -0.054 174.987 174.900 0.235 0.000 1.138 145 G CA 0.389 45.586 45.100 0.162 0.000 0.667 145 G HN 0.475 nan 8.290 nan 0.000 0.512 146 Y N -1.179 119.183 120.300 0.104 0.000 2.655 146 Y HA 0.756 5.381 4.550 0.125 0.000 0.336 146 Y C -2.775 173.156 175.900 0.053 0.000 1.154 146 Y CA -2.271 55.869 58.100 0.067 0.000 1.055 146 Y CB 1.090 39.579 38.460 0.048 0.000 1.295 146 Y HN 0.031 nan 8.280 nan 0.000 0.465 147 P HA 0.101 nan 4.420 nan 0.000 0.237 147 P C -0.313 176.957 177.300 -0.050 0.000 1.788 147 P CA 0.108 63.204 63.100 -0.008 0.000 1.061 147 P CB -0.080 31.654 31.700 0.057 0.000 1.967 148 S N 1.139 116.628 115.700 -0.351 0.000 2.617 148 S HA 0.412 4.958 4.470 0.125 0.000 0.259 148 S C 1.702 176.174 174.600 -0.213 0.000 1.301 148 S CA -0.093 57.946 58.200 -0.269 0.000 0.984 148 S CB 0.663 63.555 63.200 -0.515 0.000 0.954 148 S HN 0.245 nan 8.310 nan 0.000 0.572 149 A N 1.117 123.864 122.820 -0.121 0.000 1.902 149 A HA -0.121 4.274 4.320 0.125 0.000 0.217 149 A C 2.250 179.733 177.584 -0.168 0.000 1.181 149 A CA 1.499 53.476 52.037 -0.100 0.000 0.623 149 A CB -0.985 17.993 19.000 -0.037 0.000 0.818 149 A HN 0.930 nan 8.150 nan 0.000 0.443 150 E N 0.475 120.524 120.200 -0.252 0.000 2.150 150 E HA -0.079 4.346 4.350 0.125 0.000 0.193 150 E C 2.042 178.253 176.600 -0.649 0.000 0.985 150 E CA 1.168 57.373 56.400 -0.326 0.000 0.814 150 E CB -0.796 28.780 29.700 -0.206 0.000 0.752 150 E HN 0.537 nan 8.360 nan 0.000 0.466 151 A N 1.912 124.148 122.820 -0.974 0.000 1.898 151 A HA -0.040 4.355 4.320 0.125 0.000 0.216 151 A C 2.446 179.842 177.584 -0.313 0.000 1.181 151 A CA 0.982 52.492 52.037 -0.877 0.000 0.620 151 A CB -0.673 17.910 19.000 -0.696 0.000 0.819 151 A HN 0.189 nan 8.150 nan 0.000 0.442 152 L N -0.848 120.243 121.223 -0.220 0.000 2.056 152 L HA -0.135 4.280 4.340 0.125 0.000 0.207 152 L C 3.087 179.929 176.870 -0.047 0.000 1.078 152 L CA 0.970 55.753 54.840 -0.096 0.000 0.749 152 L CB -0.545 41.468 42.059 -0.077 0.000 0.901 152 L HN 0.417 nan 8.230 nan 0.000 0.433 153 A N -0.202 122.592 122.820 -0.042 0.000 1.902 153 A HA -0.262 4.133 4.320 0.125 0.000 0.217 153 A C 2.263 179.913 177.584 0.109 0.000 1.181 153 A CA 1.886 53.962 52.037 0.065 0.000 0.623 153 A CB -0.499 18.545 19.000 0.074 0.000 0.818 153 A HN 0.461 nan 8.150 nan 0.000 0.443 154 E N -0.574 119.646 120.200 0.033 0.000 2.106 154 E HA -0.148 4.278 4.350 0.125 0.000 0.192 154 E C 2.198 178.840 176.600 0.070 0.000 0.984 154 E CA 1.086 57.524 56.400 0.064 0.000 0.806 154 E CB -0.127 29.627 29.700 0.088 0.000 0.750 154 E HN 0.559 nan 8.360 nan 0.000 0.458 155 S N -0.328 115.413 115.700 0.068 0.000 2.356 155 S HA -0.178 4.367 4.470 0.125 0.000 0.223 155 S C 1.993 176.722 174.600 0.215 0.000 1.032 155 S CA 1.294 59.567 58.200 0.123 0.000 1.005 155 S CB -0.289 62.998 63.200 0.144 0.000 0.867 155 S HN 0.437 nan 8.310 nan 0.000 0.449 156 A N 1.301 124.220 122.820 0.164 0.000 1.877 156 A HA -0.019 4.376 4.320 0.125 0.000 0.216 156 A C 2.089 179.867 177.584 0.324 0.000 1.186 156 A CA 1.583 53.711 52.037 0.151 0.000 0.620 156 A CB -0.983 17.952 19.000 -0.108 0.000 0.822 156 A HN 0.500 nan 8.150 nan 0.000 0.443 157 L N -0.541 120.897 121.223 0.359 0.000 2.043 157 L HA -0.169 4.247 4.340 0.125 0.000 0.212 157 L C 2.574 179.500 176.870 0.094 0.000 1.075 157 L CA 2.278 57.259 54.840 0.235 0.000 0.752 157 L CB -0.780 41.347 42.059 0.114 0.000 0.891 157 L HN 0.456 nan 8.230 nan 0.000 0.432 158 R N -1.947 118.565 120.500 0.021 0.000 2.081 158 R HA -0.209 4.206 4.340 0.125 0.000 0.235 158 R C 2.234 178.398 176.300 -0.226 0.000 1.131 158 R CA 1.807 57.821 56.100 -0.143 0.000 0.960 158 R CB -0.386 29.771 30.300 -0.239 0.000 0.856 158 R HN 0.367 nan 8.270 nan 0.000 0.436 159 W N -0.765 120.486 121.300 -0.081 0.000 2.418 159 W HA -0.020 4.715 4.660 0.125 0.000 0.292 159 W C 2.741 179.061 176.519 -0.331 0.000 1.213 159 W CA 1.045 58.274 57.345 -0.193 0.000 1.283 159 W CB -0.491 28.819 29.460 -0.249 0.000 1.119 159 W HN 0.103 nan 8.180 nan 0.000 0.542 160 S N 0.989 116.710 115.700 0.035 0.000 2.359 160 S HA -0.271 4.275 4.470 0.125 0.000 0.224 160 S C 1.804 176.450 174.600 0.077 0.000 1.035 160 S CA 2.062 60.309 58.200 0.080 0.000 1.018 160 S CB -0.496 62.926 63.200 0.370 0.000 0.876 160 S HN 0.520 nan 8.310 nan 0.000 0.448 161 E N 0.066 120.278 120.200 0.019 0.000 2.285 161 E HA -0.064 4.362 4.350 0.125 0.000 0.194 161 E C 1.988 178.506 176.600 -0.137 0.000 0.997 161 E CA 0.636 57.019 56.400 -0.028 0.000 0.845 161 E CB -0.219 29.453 29.700 -0.046 0.000 0.782 161 E HN 0.457 nan 8.360 nan 0.000 0.491 162 K N -0.016 120.243 120.400 -0.234 0.000 2.097 162 K HA -0.056 4.339 4.320 0.125 0.000 0.205 162 K C 1.717 177.852 176.600 -0.775 0.000 1.050 162 K CA 1.164 57.105 56.287 -0.577 0.000 0.938 162 K CB -0.139 31.998 32.500 -0.605 0.000 0.718 162 K HN 0.069 nan 8.250 nan 0.000 0.442 163 F N 2.141 121.754 119.950 -0.561 0.000 2.186 163 F HA -0.127 4.475 4.527 0.125 0.000 0.299 163 F C 2.238 178.014 175.800 -0.040 0.000 1.090 163 F CA 1.081 58.911 58.000 -0.284 0.000 1.307 163 F CB -0.316 38.392 39.000 -0.487 0.000 1.019 163 F HN 0.031 nan 8.300 nan 0.000 0.489 164 E N 0.085 120.375 120.200 0.149 0.000 2.051 164 E HA -0.231 4.194 4.350 0.125 0.000 0.192 164 E C 2.140 178.780 176.600 0.068 0.000 0.991 164 E CA 1.023 57.510 56.400 0.146 0.000 0.799 164 E CB -0.393 29.373 29.700 0.110 0.000 0.748 164 E HN 0.213 nan 8.360 nan 0.000 0.449 165 K N 0.327 120.684 120.400 -0.073 0.000 2.113 165 K HA -0.152 4.243 4.320 0.125 0.000 0.208 165 K C 1.516 178.174 176.600 0.098 0.000 1.047 165 K CA 1.171 57.415 56.287 -0.073 0.000 0.928 165 K CB -0.135 32.223 32.500 -0.236 0.000 0.716 165 K HN 0.171 nan 8.250 nan 0.000 0.446 166 W N 0.099 121.453 121.300 0.091 0.000 3.256 166 W HA 0.374 5.109 4.660 0.125 0.000 0.269 166 W C 0.756 177.329 176.519 0.090 0.000 1.310 166 W CA 0.543 57.921 57.345 0.056 0.000 1.673 166 W CB -0.979 28.476 29.460 -0.009 0.000 1.115 166 W HN 0.353 nan 8.180 nan 0.000 0.686 167 G N 1.004 109.981 108.800 0.294 0.000 2.212 167 G HA2 -0.303 3.732 3.960 0.125 0.000 0.255 167 G HA3 -0.303 3.732 3.960 0.125 0.000 0.255 167 G C -0.644 174.459 174.900 0.339 0.000 1.062 167 G CA -0.345 44.905 45.100 0.251 0.000 0.815 167 G HN 0.141 nan 8.290 nan 0.000 0.497 168 F N 0.402 120.470 119.950 0.196 0.000 2.482 168 F HA 0.723 5.325 4.527 0.125 0.000 0.331 168 F C 0.931 176.966 175.800 0.391 0.000 1.115 168 F CA -0.210 57.926 58.000 0.227 0.000 0.955 168 F CB 2.252 41.339 39.000 0.145 0.000 1.136 168 F HN -0.085 nan 8.300 nan 0.000 0.452 169 T N 3.013 117.394 114.554 -0.289 0.000 2.954 169 T HA 0.088 4.513 4.350 0.125 0.000 0.252 169 T C 0.752 175.203 174.700 -0.415 0.000 0.983 169 T CA -0.024 61.977 62.100 -0.164 0.000 0.941 169 T CB -0.107 68.706 68.868 -0.090 0.000 1.141 169 T HN 0.550 nan 8.240 nan 0.000 0.500 170 N N 1.931 120.121 118.700 -0.850 0.000 3.303 170 N HA 0.158 4.973 4.740 0.125 0.000 0.304 170 N C -1.308 174.066 175.510 -0.228 0.000 1.302 170 N CA -0.058 52.691 53.050 -0.501 0.000 1.213 170 N CB -0.000 38.320 38.487 -0.278 0.000 1.481 170 N HN 0.510 nan 8.380 nan 0.000 0.546 171 Y N -0.847 119.343 120.300 -0.183 0.000 2.588 171 Y HA 0.509 5.134 4.550 0.126 0.000 0.343 171 Y C -1.174 174.744 175.900 0.030 0.000 1.065 171 Y CA -1.298 56.839 58.100 0.063 0.000 1.038 171 Y CB 0.900 39.533 38.460 0.289 0.000 1.297 171 Y HN -0.043 nan 8.280 nan 0.000 0.467 172 K N 1.539 122.009 120.400 0.117 0.000 2.395 172 K HA 0.857 5.252 4.320 0.125 0.000 0.245 172 K C -1.328 175.325 176.600 0.089 0.000 1.017 172 K CA -0.957 55.349 56.287 0.031 0.000 0.852 172 K CB 2.638 35.148 32.500 0.016 0.000 1.311 172 K HN 0.920 nan 8.250 nan 0.000 0.452 173 V N -2.620 117.290 119.914 -0.007 0.000 2.960 173 V HA 0.693 4.888 4.120 0.125 0.000 0.315 173 V C -0.897 175.111 176.094 -0.143 0.000 1.087 173 V CA -0.613 61.607 62.300 -0.133 0.000 0.982 173 V CB 1.689 33.292 31.823 -0.368 0.000 1.039 173 V HN 0.803 nan 8.190 nan 0.000 0.437 174 S N 2.715 118.323 115.700 -0.153 0.000 2.647 174 S HA 0.749 5.295 4.470 0.125 0.000 0.300 174 S C -0.860 173.666 174.600 -0.124 0.000 1.129 174 S CA -0.538 57.617 58.200 -0.074 0.000 1.029 174 S CB 0.632 63.823 63.200 -0.015 0.000 1.007 174 S HN 0.702 nan 8.310 nan 0.000 0.484 175 I N 4.829 125.325 120.570 -0.123 0.000 2.382 175 I HA 0.416 4.662 4.170 0.125 0.000 0.285 175 I C -0.470 175.614 176.117 -0.056 0.000 1.007 175 I CA -0.831 60.403 61.300 -0.110 0.000 1.142 175 I CB 1.336 39.250 38.000 -0.144 0.000 1.289 175 I HN 0.200 nan 8.210 nan 0.000 0.453 176 K N 5.463 125.841 120.400 -0.037 0.000 2.292 176 K HA 0.439 4.835 4.320 0.125 0.000 0.270 176 K C 0.171 176.762 176.600 -0.015 0.000 1.062 176 K CA -0.298 55.978 56.287 -0.018 0.000 0.916 176 K CB 1.636 34.133 32.500 -0.005 0.000 1.166 176 K HN 0.750 nan 8.250 nan 0.000 0.458 177 G N 0.632 109.425 108.800 -0.012 0.000 2.507 177 G HA2 0.043 4.078 3.960 0.125 0.000 0.271 177 G HA3 0.043 4.078 3.960 0.125 0.000 0.271 177 G C 1.091 175.994 174.900 0.005 0.000 1.189 177 G CA -0.398 44.699 45.100 -0.004 0.000 0.859 177 G HN 0.505 nan 8.290 nan 0.000 0.542 178 S N 0.200 115.909 115.700 0.015 0.000 2.359 178 S HA -0.149 4.396 4.470 0.125 0.000 0.223 178 S C 0.979 175.586 174.600 0.011 0.000 1.039 178 S CA 2.219 60.429 58.200 0.018 0.000 1.042 178 S CB -0.406 62.813 63.200 0.030 0.000 0.915 178 S HN 0.849 nan 8.310 nan 0.000 0.439 179 D N -1.683 118.724 120.400 0.011 0.000 2.714 179 D HA 0.414 5.129 4.640 0.125 0.000 0.278 179 D C 1.143 177.445 176.300 0.004 0.000 1.102 179 D CA -0.500 53.504 54.000 0.006 0.000 1.108 179 D CB 0.426 41.230 40.800 0.007 0.000 1.444 179 D HN -0.042 nan 8.370 nan 0.000 0.568 180 V N -0.314 119.601 119.914 0.001 0.000 2.252 180 V HA -0.239 3.956 4.120 0.125 0.000 0.249 180 V C 2.374 178.470 176.094 0.003 0.000 1.056 180 V CA 1.719 64.019 62.300 -0.001 0.000 1.022 180 V CB -0.863 30.958 31.823 -0.003 0.000 0.641 180 V HN 0.477 nan 8.190 nan 0.000 0.445 181 L N -0.735 120.492 121.223 0.006 0.000 2.046 181 L HA -0.229 4.186 4.340 0.125 0.000 0.208 181 L C 2.680 179.558 176.870 0.014 0.000 1.077 181 L CA 1.788 56.634 54.840 0.011 0.000 0.747 181 L CB -0.600 41.467 42.059 0.013 0.000 0.896 181 L HN 0.394 nan 8.230 nan 0.000 0.432 182 Q N 0.029 119.838 119.800 0.015 0.000 2.124 182 Q HA -0.232 4.183 4.340 0.125 0.000 0.202 182 Q C 2.078 178.082 176.000 0.006 0.000 0.977 182 Q CA 1.457 57.270 55.803 0.016 0.000 0.850 182 Q CB -0.067 28.686 28.738 0.026 0.000 0.901 182 Q HN 0.507 nan 8.270 nan 0.000 0.429 183 N N -0.333 118.368 118.700 0.002 0.000 2.084 183 N HA -0.154 4.661 4.740 0.125 0.000 0.190 183 N C 1.825 177.334 175.510 -0.002 0.000 1.030 183 N CA 1.421 54.468 53.050 -0.006 0.000 0.849 183 N CB 0.085 38.567 38.487 -0.009 0.000 1.012 183 N HN 0.070 nan 8.380 nan 0.000 0.423 184 V N 1.481 121.398 119.914 0.005 0.000 2.255 184 V HA -0.225 3.970 4.120 0.125 0.000 0.247 184 V C 2.687 178.792 176.094 0.018 0.000 1.051 184 V CA 1.893 64.200 62.300 0.013 0.000 1.018 184 V CB -0.637 31.196 31.823 0.017 0.000 0.641 184 V HN 0.326 nan 8.190 nan 0.000 0.445 185 R N 0.478 120.989 120.500 0.017 0.000 2.080 185 R HA -0.150 4.265 4.340 0.125 0.000 0.236 185 R C 2.244 178.554 176.300 0.018 0.000 1.137 185 R CA 1.941 58.052 56.100 0.018 0.000 0.943 185 R CB -0.868 29.441 30.300 0.016 0.000 0.846 185 R HN 0.470 nan 8.270 nan 0.000 0.431 186 A N 0.750 123.574 122.820 0.006 0.000 1.883 186 A HA -0.204 4.191 4.320 0.125 0.000 0.217 186 A C 1.921 179.527 177.584 0.037 0.000 1.186 186 A CA 1.876 53.914 52.037 0.002 0.000 0.624 186 A CB -0.762 18.225 19.000 -0.023 0.000 0.822 186 A HN 0.508 nan 8.150 nan 0.000 0.444 187 N N -0.504 118.214 118.700 0.029 0.000 2.142 187 N HA -0.127 4.688 4.740 0.125 0.000 0.186 187 N C 1.717 177.293 175.510 0.110 0.000 1.023 187 N CA 1.515 54.600 53.050 0.057 0.000 0.852 187 N CB -0.319 38.178 38.487 0.017 0.000 0.998 187 N HN 0.416 nan 8.380 nan 0.000 0.424 188 L N 1.805 123.069 121.223 0.069 0.000 2.046 188 L HA -0.067 4.348 4.340 0.125 0.000 0.208 188 L C 2.045 178.952 176.870 0.062 0.000 1.077 188 L CA 1.246 56.121 54.840 0.058 0.000 0.747 188 L CB -0.435 41.647 42.059 0.038 0.000 0.896 188 L HN 0.074 nan 8.230 nan 0.000 0.432 189 I N -1.464 119.146 120.570 0.067 0.000 2.179 189 I HA -0.327 3.918 4.170 0.125 0.000 0.242 189 I C 2.337 178.501 176.117 0.078 0.000 1.088 189 I CA 1.714 63.049 61.300 0.057 0.000 1.357 189 I CB -0.489 37.539 38.000 0.048 0.000 1.051 189 I HN 0.284 nan 8.210 nan 0.000 0.409 190 F N 1.771 121.712 119.950 -0.015 0.000 2.095 190 F HA -0.258 4.344 4.527 0.125 0.000 0.298 190 F C 2.503 178.295 175.800 -0.013 0.000 1.104 190 F CA 1.528 59.522 58.000 -0.011 0.000 1.232 190 F CB -0.310 38.685 39.000 -0.008 0.000 0.987 190 F HN 0.009 nan 8.300 nan 0.000 0.475 191 A N -0.113 122.791 122.820 0.140 0.000 1.940 191 A HA -0.223 4.172 4.320 0.125 0.000 0.219 191 A C 2.008 179.553 177.584 -0.065 0.000 1.176 191 A CA 1.990 54.056 52.037 0.048 0.000 0.631 191 A CB -0.802 18.246 19.000 0.079 0.000 0.814 191 A HN 0.603 nan 8.150 nan 0.000 0.446 192 E N -1.594 118.571 120.200 -0.059 0.000 2.489 192 E HA 0.059 4.485 4.350 0.125 0.000 0.193 192 E C 1.512 178.052 176.600 -0.100 0.000 1.057 192 E CA 0.082 56.443 56.400 -0.065 0.000 0.866 192 E CB 0.158 29.838 29.700 -0.034 0.000 0.916 192 E HN 0.476 nan 8.360 nan 0.000 0.500 193 R N -0.306 120.095 120.500 -0.165 0.000 2.437 193 R HA 0.157 4.572 4.340 0.125 0.000 0.257 193 R C -0.039 176.110 176.300 -0.251 0.000 0.927 193 R CA 0.248 56.240 56.100 -0.181 0.000 1.078 193 R CB 1.202 31.405 30.300 -0.163 0.000 1.161 193 R HN -0.116 nan 8.270 nan 0.000 0.529 194 T N -1.126 113.238 114.554 -0.317 0.000 2.769 194 T HA 0.049 4.474 4.350 0.125 0.000 0.306 194 T C -1.361 173.200 174.700 -0.231 0.000 1.400 194 T CA -0.714 61.193 62.100 -0.322 0.000 1.007 194 T CB 1.448 69.990 68.868 -0.544 0.000 1.392 194 T HN 0.190 nan 8.240 nan 0.000 0.500 195 D N 1.088 121.391 120.400 -0.162 0.000 2.440 195 D HA 0.164 4.880 4.640 0.125 0.000 0.216 195 D C 0.395 176.643 176.300 -0.087 0.000 1.150 195 D CA -0.060 53.877 54.000 -0.105 0.000 0.832 195 D CB -0.210 40.540 40.800 -0.084 0.000 0.992 195 D HN 0.279 nan 8.370 nan 0.000 0.502 196 V N 2.142 122.007 119.914 -0.082 0.000 2.585 196 V HA 0.155 4.350 4.120 0.125 0.000 0.296 196 V C -1.915 174.216 176.094 0.062 0.000 1.035 196 V CA -0.916 61.359 62.300 -0.042 0.000 1.084 196 V CB 0.708 32.593 31.823 0.102 0.000 0.953 196 V HN 0.081 nan 8.190 nan 0.000 0.483 197 P HA 0.225 nan 4.420 nan 0.000 0.269 197 P C -0.690 176.637 177.300 0.044 0.000 1.209 197 P CA -0.051 63.050 63.100 0.001 0.000 0.776 197 P CB 0.522 32.197 31.700 -0.042 0.000 0.876 198 L N 2.387 123.636 121.223 0.043 0.000 2.329 198 L HA 0.386 4.802 4.340 0.125 0.000 0.279 198 L C 0.514 177.402 176.870 0.030 0.000 1.014 198 L CA -0.715 54.140 54.840 0.025 0.000 0.814 198 L CB 1.307 43.384 42.059 0.029 0.000 1.257 198 L HN 0.486 nan 8.230 nan 0.000 0.424 199 H N 5.143 124.175 119.070 -0.064 0.000 2.552 199 H HA 0.502 5.133 4.556 0.125 0.000 0.311 199 H C -1.031 174.261 175.328 -0.060 0.000 1.071 199 H CA -0.549 55.465 56.048 -0.056 0.000 1.307 199 H CB 1.257 30.985 29.762 -0.056 0.000 1.416 199 H HN 0.579 nan 8.280 nan 0.000 0.464 200 I N 1.986 122.263 120.570 -0.488 0.000 2.740 200 I HA 0.849 5.095 4.170 0.125 0.000 0.303 200 I C -0.235 175.659 176.117 -0.371 0.000 1.044 200 I CA -0.795 60.318 61.300 -0.312 0.000 1.064 200 I CB 2.423 40.324 38.000 -0.165 0.000 1.249 200 I HN 0.686 nan 8.210 nan 0.000 0.433 201 G N 4.535 113.224 108.800 -0.185 0.000 2.316 201 G HA2 0.401 4.436 3.960 0.125 0.000 0.296 201 G HA3 0.401 4.436 3.960 0.125 0.000 0.296 201 G C -1.818 173.051 174.900 -0.052 0.000 1.399 201 G CA -0.807 44.223 45.100 -0.117 0.000 0.833 201 G HN 0.503 nan 8.290 nan 0.000 0.565 202 I N 2.069 122.621 120.570 -0.031 0.000 2.382 202 I HA 0.299 4.544 4.170 0.125 0.000 0.286 202 I C 1.662 177.778 176.117 -0.002 0.000 1.002 202 I CA -0.383 60.908 61.300 -0.014 0.000 1.135 202 I CB 0.485 38.477 38.000 -0.014 0.000 1.288 202 I HN 0.787 nan 8.210 nan 0.000 0.448 203 T N 2.964 117.521 114.554 0.005 0.000 2.668 203 T HA -0.060 4.365 4.350 0.125 0.000 0.258 203 T C 0.805 175.510 174.700 0.008 0.000 1.051 203 T CA 0.747 62.853 62.100 0.011 0.000 1.155 203 T CB -0.180 68.695 68.868 0.013 0.000 0.864 203 T HN 0.348 nan 8.240 nan 0.000 0.413 204 E N 1.596 121.799 120.200 0.005 0.000 2.110 204 E HA 0.593 5.019 4.350 0.125 0.000 0.300 204 E C 1.044 177.645 176.600 0.003 0.000 1.278 204 E CA -0.028 56.374 56.400 0.004 0.000 1.365 204 E CB -0.147 29.555 29.700 0.004 0.000 1.283 204 E HN 0.570 nan 8.360 nan 0.000 0.490 205 A N 1.342 124.163 122.820 0.003 0.000 1.898 205 A HA 0.413 4.808 4.320 0.125 0.000 0.214 205 A C 1.285 178.870 177.584 0.001 0.000 1.183 205 A CA 1.021 53.058 52.037 0.001 0.000 0.622 205 A CB -0.273 18.727 19.000 -0.000 0.000 0.824 205 A HN 0.582 nan 8.150 nan 0.000 0.444 206 G N -2.483 106.319 108.800 0.003 0.000 2.434 206 G HA2 0.164 4.199 3.960 0.125 0.000 0.671 206 G HA3 0.164 4.199 3.960 0.125 0.000 0.671 206 G C -0.554 174.348 174.900 0.004 0.000 1.280 206 G CA -0.319 44.783 45.100 0.003 0.000 0.975 206 G HN 0.273 nan 8.290 nan 0.000 0.510 207 M N 1.177 120.779 119.600 0.004 0.000 2.314 207 M HA 0.564 5.119 4.480 0.125 0.000 0.342 207 M C 1.537 177.840 176.300 0.004 0.000 1.171 207 M CA 0.761 56.063 55.300 0.005 0.000 1.098 207 M CB -0.027 32.576 32.600 0.005 0.000 1.559 207 M HN 2.574 nan 8.290 nan 0.000 0.459 208 G N 2.283 111.086 108.800 0.005 0.000 2.651 208 G HA2 -0.343 3.692 3.960 0.125 0.000 0.315 208 G HA3 -0.343 3.692 3.960 0.125 0.000 0.315 208 G C 0.796 175.699 174.900 0.004 0.000 1.258 208 G CA 0.958 46.061 45.100 0.005 0.000 1.002 208 G HN 0.668 nan 8.290 nan 0.000 0.551 209 T N 1.097 115.653 114.554 0.003 0.000 2.746 209 T HA -0.075 4.350 4.350 0.125 0.000 0.267 209 T C 2.271 176.972 174.700 0.001 0.000 1.039 209 T CA 2.076 64.177 62.100 0.002 0.000 1.142 209 T CB -0.262 68.607 68.868 0.001 0.000 0.866 209 T HN 0.622 nan 8.240 nan 0.000 0.444 210 K N 0.777 121.177 120.400 0.001 0.000 2.063 210 K HA -0.048 4.347 4.320 0.125 0.000 0.208 210 K C 2.688 179.288 176.600 -0.001 0.000 1.048 210 K CA 1.349 57.636 56.287 -0.000 0.000 0.928 210 K CB -0.513 31.987 32.500 -0.000 0.000 0.713 210 K HN 0.412 nan 8.250 nan 0.000 0.442 211 G N 1.087 109.888 108.800 0.001 0.000 2.421 211 G HA2 -0.177 3.859 3.960 0.125 0.000 0.217 211 G HA3 -0.177 3.859 3.960 0.125 0.000 0.217 211 G C 1.496 176.396 174.900 -0.000 0.000 1.143 211 G CA 0.427 45.527 45.100 0.001 0.000 0.784 211 G HN 0.122 nan 8.290 nan 0.000 0.541 212 I N 0.393 120.964 120.570 0.001 0.000 2.252 212 I HA -0.089 4.156 4.170 0.125 0.000 0.245 212 I C 2.582 178.698 176.117 -0.002 0.000 1.102 212 I CA 0.698 61.998 61.300 0.001 0.000 1.385 212 I CB -0.126 37.876 38.000 0.003 0.000 1.064 212 I HN 0.133 nan 8.210 nan 0.000 0.414 213 I N 0.528 121.097 120.570 -0.003 0.000 2.179 213 I HA -0.305 3.940 4.170 0.125 0.000 0.242 213 I C 2.617 178.730 176.117 -0.007 0.000 1.088 213 I CA 1.451 62.748 61.300 -0.005 0.000 1.357 213 I CB -0.360 37.637 38.000 -0.005 0.000 1.051 213 I HN 0.134 nan 8.210 nan 0.000 0.409 214 K N 0.628 121.024 120.400 -0.006 0.000 2.063 214 K HA -0.166 4.229 4.320 0.125 0.000 0.208 214 K C 2.278 178.872 176.600 -0.010 0.000 1.048 214 K CA 1.808 58.091 56.287 -0.007 0.000 0.928 214 K CB 0.016 32.513 32.500 -0.005 0.000 0.713 214 K HN 0.189 nan 8.250 nan 0.000 0.442 215 S N 0.262 115.955 115.700 -0.010 0.000 2.383 215 S HA -0.087 4.458 4.470 0.125 0.000 0.227 215 S C 1.952 176.541 174.600 -0.018 0.000 1.026 215 S CA 1.387 59.577 58.200 -0.016 0.000 0.981 215 S CB -0.089 63.102 63.200 -0.015 0.000 0.818 215 S HN 0.282 nan 8.310 nan 0.000 0.472 216 S N 1.159 116.851 115.700 -0.013 0.000 2.368 216 S HA -0.038 4.507 4.470 0.125 0.000 0.224 216 S C 2.033 176.625 174.600 -0.014 0.000 1.029 216 S CA 0.956 59.148 58.200 -0.012 0.000 0.988 216 S CB -0.358 62.837 63.200 -0.008 0.000 0.838 216 S HN 0.321 nan 8.310 nan 0.000 0.462 217 V N 1.701 121.607 119.914 -0.015 0.000 2.270 217 V HA -0.102 4.094 4.120 0.125 0.000 0.245 217 V C 2.641 178.727 176.094 -0.013 0.000 1.043 217 V CA 1.958 64.248 62.300 -0.017 0.000 1.014 217 V CB -1.531 30.282 31.823 -0.017 0.000 0.645 217 V HN 0.562 nan 8.190 nan 0.000 0.447 218 G N 0.127 108.919 108.800 -0.013 0.000 2.453 218 G HA2 -0.227 3.808 3.960 0.125 0.000 0.215 218 G HA3 -0.227 3.808 3.960 0.125 0.000 0.215 218 G C 1.564 176.455 174.900 -0.015 0.000 1.201 218 G CA 1.213 46.305 45.100 -0.013 0.000 0.784 218 G HN 0.484 nan 8.290 nan 0.000 0.545 219 I N 1.428 121.983 120.570 -0.024 0.000 2.394 219 I HA -0.031 4.214 4.170 0.125 0.000 0.251 219 I C 3.031 179.141 176.117 -0.012 0.000 1.136 219 I CA 0.844 62.124 61.300 -0.033 0.000 1.425 219 I CB -0.387 37.581 38.000 -0.053 0.000 1.079 219 I HN 0.248 nan 8.210 nan 0.000 0.425 220 G N 1.244 110.042 108.800 -0.003 0.000 2.418 220 G HA2 -0.185 3.850 3.960 0.125 0.000 0.217 220 G HA3 -0.185 3.850 3.960 0.125 0.000 0.217 220 G C 1.704 176.633 174.900 0.049 0.000 1.158 220 G CA 0.618 45.728 45.100 0.016 0.000 0.771 220 G HN 0.301 nan 8.290 nan 0.000 0.545 221 I N 0.226 120.816 120.570 0.033 0.000 2.142 221 I HA -0.136 4.109 4.170 0.125 0.000 0.240 221 I C 2.759 178.940 176.117 0.106 0.000 1.078 221 I CA 0.725 62.063 61.300 0.064 0.000 1.343 221 I CB -0.229 37.789 38.000 0.029 0.000 1.046 221 I HN 0.120 nan 8.210 nan 0.000 0.405 222 L N -0.309 120.946 121.223 0.054 0.000 2.012 222 L HA -0.256 4.159 4.340 0.125 0.000 0.210 222 L C 2.528 179.421 176.870 0.038 0.000 1.073 222 L CA 1.042 55.904 54.840 0.038 0.000 0.748 222 L CB -0.465 41.596 42.059 0.004 0.000 0.891 222 L HN 0.248 nan 8.230 nan 0.000 0.431 223 L N -0.973 120.272 121.223 0.037 0.000 2.012 223 L HA -0.277 4.138 4.340 0.125 0.000 0.210 223 L C 2.419 179.323 176.870 0.058 0.000 1.073 223 L CA 1.792 56.651 54.840 0.031 0.000 0.748 223 L CB -1.196 40.878 42.059 0.025 0.000 0.891 223 L HN 0.238 nan 8.230 nan 0.000 0.431 224 Y N -0.140 120.151 120.300 -0.014 0.000 2.193 224 Y HA -0.250 4.375 4.550 0.125 0.000 0.285 224 Y C 2.241 178.137 175.900 -0.008 0.000 1.166 224 Y CA 1.635 59.729 58.100 -0.009 0.000 1.181 224 Y CB -0.220 38.236 38.460 -0.008 0.000 0.976 224 Y HN 0.173 nan 8.280 nan 0.000 0.520 225 M N -0.537 119.028 119.600 -0.059 0.000 2.563 225 M HA 0.211 4.766 4.480 0.125 0.000 0.231 225 M C 1.380 177.616 176.300 -0.107 0.000 1.136 225 M CA 0.824 56.048 55.300 -0.127 0.000 1.026 225 M CB -0.083 32.519 32.600 0.003 0.000 1.597 225 M HN 0.462 nan 8.290 nan 0.000 0.495 226 G N 2.189 110.933 108.800 -0.094 0.000 2.147 226 G HA2 -0.241 3.794 3.960 0.125 0.000 0.244 226 G HA3 -0.241 3.794 3.960 0.125 0.000 0.244 226 G C -0.096 174.782 174.900 -0.037 0.000 1.005 226 G CA -0.140 44.919 45.100 -0.068 0.000 0.713 226 G HN 0.505 nan 8.290 nan 0.000 0.515 227 I N 0.407 120.964 120.570 -0.021 0.000 2.377 227 I HA 0.628 4.874 4.170 0.125 0.000 0.293 227 I C 0.726 176.833 176.117 -0.016 0.000 0.987 227 I CA 0.022 61.318 61.300 -0.007 0.000 1.185 227 I CB 1.853 39.859 38.000 0.009 0.000 1.341 227 I HN 0.807 nan 8.210 nan 0.000 0.455 228 G N 4.796 113.586 108.800 -0.017 0.000 3.305 228 G HA2 -0.093 3.942 3.960 0.125 0.000 0.649 228 G HA3 -0.093 3.942 3.960 0.125 0.000 0.649 228 G C -0.536 174.342 174.900 -0.036 0.000 1.255 228 G CA -0.764 44.313 45.100 -0.039 0.000 1.137 228 G HN 0.690 nan 8.290 nan 0.000 0.535 229 D N -0.013 120.372 120.400 -0.026 0.000 2.388 229 D HA 0.133 4.848 4.640 0.125 0.000 0.208 229 D C 1.071 177.360 176.300 -0.019 0.000 1.035 229 D CA 1.365 55.353 54.000 -0.019 0.000 0.875 229 D CB 1.242 42.037 40.800 -0.009 0.000 0.984 229 D HN 0.551 nan 8.370 nan 0.000 0.508 230 T N 0.271 114.812 114.554 -0.022 0.000 2.916 230 T HA 0.475 4.900 4.350 0.125 0.000 0.305 230 T C -1.553 173.072 174.700 -0.124 0.000 1.119 230 T CA -0.537 61.552 62.100 -0.018 0.000 1.008 230 T CB 2.076 70.994 68.868 0.083 0.000 1.129 230 T HN -0.301 nan 8.240 nan 0.000 0.480 231 V N 4.654 124.482 119.914 -0.144 0.000 2.789 231 V HA 0.778 4.973 4.120 0.125 0.000 0.311 231 V C -0.432 175.555 176.094 -0.179 0.000 1.073 231 V CA -0.908 61.252 62.300 -0.232 0.000 0.921 231 V CB 2.045 33.760 31.823 -0.180 0.000 1.009 231 V HN 0.813 nan 8.190 nan 0.000 0.426 232 R N 2.919 123.288 120.500 -0.217 0.000 2.515 232 R HA 0.561 4.976 4.340 0.125 0.000 0.291 232 R C -1.945 174.321 176.300 -0.056 0.000 1.046 232 R CA -0.344 55.723 56.100 -0.054 0.000 0.914 232 R CB 2.157 32.549 30.300 0.152 0.000 1.191 232 R HN 0.529 nan 8.270 nan 0.000 0.435 233 V N 2.803 122.696 119.914 -0.035 0.000 2.461 233 V HA 0.222 4.418 4.120 0.125 0.000 0.275 233 V C 0.429 176.524 176.094 0.003 0.000 1.047 233 V CA -0.153 62.134 62.300 -0.022 0.000 0.955 233 V CB 1.507 33.317 31.823 -0.021 0.000 0.988 233 V HN 0.681 nan 8.190 nan 0.000 0.471 234 S N 5.853 121.556 115.700 0.005 0.000 2.461 234 S HA 0.674 5.219 4.470 0.125 0.000 0.322 234 S C -0.710 173.897 174.600 0.011 0.000 1.063 234 S CA -0.467 57.743 58.200 0.016 0.000 1.120 234 S CB 0.049 63.262 63.200 0.022 0.000 0.968 234 S HN 0.437 nan 8.310 nan 0.000 0.467 235 L N 3.270 124.501 121.223 0.013 0.000 2.286 235 L HA 0.600 5.015 4.340 0.125 0.000 0.265 235 L C 0.475 177.353 176.870 0.014 0.000 1.012 235 L CA -0.345 54.502 54.840 0.012 0.000 0.818 235 L CB 1.709 43.775 42.059 0.012 0.000 1.337 235 L HN 0.455 nan 8.230 nan 0.000 0.438 236 T N 1.060 115.621 114.554 0.012 0.000 3.400 236 T HA 0.478 4.903 4.350 0.125 0.000 0.364 236 T C -0.763 173.944 174.700 0.013 0.000 1.636 236 T CA -0.211 61.896 62.100 0.013 0.000 1.211 236 T CB -0.348 68.527 68.868 0.011 0.000 1.180 236 T HN 0.402 nan 8.240 nan 0.000 0.730 237 D N 0.445 120.854 120.400 0.015 0.000 2.713 237 D HA 0.119 4.834 4.640 0.125 0.000 0.306 237 D C -1.332 174.979 176.300 0.017 0.000 1.299 237 D CA -0.614 53.395 54.000 0.015 0.000 0.823 237 D CB 1.736 42.545 40.800 0.015 0.000 1.353 237 D HN 0.134 nan 8.370 nan 0.000 0.447 238 D N 0.671 121.082 120.400 0.018 0.000 2.520 238 D HA 0.020 4.735 4.640 0.125 0.000 0.243 238 D C -1.564 174.751 176.300 0.025 0.000 1.160 238 D CA -0.794 53.218 54.000 0.020 0.000 0.877 238 D CB 1.366 42.177 40.800 0.020 0.000 1.150 238 D HN 0.025 nan 8.370 nan 0.000 0.494 239 P HA -0.139 nan 4.420 nan 0.000 0.219 239 P C 1.620 178.944 177.300 0.040 0.000 1.146 239 P CA 0.377 63.496 63.100 0.033 0.000 0.808 239 P CB 0.338 32.058 31.700 0.034 0.000 0.779 240 V N -0.462 119.475 119.914 0.040 0.000 2.343 240 V HA -0.208 3.987 4.120 0.125 0.000 0.247 240 V C 2.418 178.540 176.094 0.046 0.000 1.051 240 V CA 1.745 64.072 62.300 0.045 0.000 1.036 240 V CB -1.107 30.738 31.823 0.037 0.000 0.654 240 V HN -0.014 nan 8.190 nan 0.000 0.451 241 V N -0.200 119.736 119.914 0.036 0.000 2.407 241 V HA -0.274 3.921 4.120 0.125 0.000 0.248 241 V C 2.358 178.474 176.094 0.037 0.000 1.055 241 V CA 2.024 64.344 62.300 0.033 0.000 1.049 241 V CB -0.704 31.133 31.823 0.024 0.000 0.662 241 V HN 0.639 nan 8.190 nan 0.000 0.455 242 E N -0.126 120.095 120.200 0.034 0.000 2.110 242 E HA -0.163 4.263 4.350 0.125 0.000 0.193 242 E C 2.253 178.874 176.600 0.035 0.000 0.988 242 E CA 1.407 57.824 56.400 0.029 0.000 0.804 242 E CB -0.174 29.541 29.700 0.025 0.000 0.745 242 E HN 0.476 nan 8.360 nan 0.000 0.458 243 V N 1.395 121.346 119.914 0.061 0.000 2.358 243 V HA -0.224 3.971 4.120 0.125 0.000 0.246 243 V C 1.990 178.196 176.094 0.187 0.000 1.047 243 V CA 1.739 64.100 62.300 0.103 0.000 1.035 243 V CB -0.401 31.506 31.823 0.139 0.000 0.658 243 V HN 0.213 nan 8.190 nan 0.000 0.452 244 E N 0.035 120.320 120.200 0.141 0.000 2.077 244 E HA -0.185 4.240 4.350 0.125 0.000 0.193 244 E C 2.280 178.949 176.600 0.115 0.000 0.989 244 E CA 1.855 58.336 56.400 0.134 0.000 0.800 244 E CB -0.253 29.488 29.700 0.067 0.000 0.746 244 E HN 0.605 nan 8.360 nan 0.000 0.452 245 T N 0.816 115.411 114.554 0.068 0.000 2.777 245 T HA -0.133 4.293 4.350 0.125 0.000 0.266 245 T C 2.031 176.746 174.700 0.025 0.000 1.040 245 T CA 1.122 63.245 62.100 0.039 0.000 1.141 245 T CB -0.240 68.639 68.868 0.020 0.000 0.868 245 T HN 0.239 nan 8.240 nan 0.000 0.444 246 A N 0.476 123.294 122.820 -0.004 0.000 1.908 246 A HA -0.101 4.295 4.320 0.125 0.000 0.218 246 A C 2.066 179.585 177.584 -0.108 0.000 1.181 246 A CA 1.397 53.380 52.037 -0.090 0.000 0.627 246 A CB -1.088 17.809 19.000 -0.172 0.000 0.818 246 A HN 0.602 nan 8.150 nan 0.000 0.445 247 Y N 0.047 120.342 120.300 -0.009 0.000 2.293 247 Y HA -0.137 4.489 4.550 0.126 0.000 0.291 247 Y C 2.628 178.524 175.900 -0.007 0.000 1.137 247 Y CA 1.268 59.362 58.100 -0.010 0.000 1.202 247 Y CB 0.120 38.572 38.460 -0.013 0.000 0.990 247 Y HN 0.292 nan 8.280 nan 0.000 0.537 248 E N 0.325 120.608 120.200 0.138 0.000 2.047 248 E HA -0.178 4.248 4.350 0.125 0.000 0.191 248 E C 2.233 178.862 176.600 0.049 0.000 0.987 248 E CA 1.193 57.639 56.400 0.078 0.000 0.799 248 E CB -0.431 29.301 29.700 0.053 0.000 0.752 248 E HN 0.537 nan 8.360 nan 0.000 0.449 249 I N 0.951 121.537 120.570 0.027 0.000 2.163 249 I HA -0.304 3.941 4.170 0.125 0.000 0.243 249 I C 2.505 178.631 176.117 0.014 0.000 1.085 249 I CA 1.088 62.393 61.300 0.009 0.000 1.347 249 I CB -0.364 37.629 38.000 -0.013 0.000 1.044 249 I HN 0.032 nan 8.210 nan 0.000 0.408 250 L N 0.412 121.639 121.223 0.008 0.000 2.056 250 L HA -0.207 4.208 4.340 0.125 0.000 0.207 250 L C 2.613 179.512 176.870 0.048 0.000 1.078 250 L CA 1.392 56.241 54.840 0.014 0.000 0.749 250 L CB -0.553 41.497 42.059 -0.015 0.000 0.901 250 L HN 0.177 nan 8.230 nan 0.000 0.433 251 K N -0.040 120.403 120.400 0.072 0.000 2.097 251 K HA -0.163 4.232 4.320 0.125 0.000 0.206 251 K C 2.180 178.808 176.600 0.047 0.000 1.049 251 K CA 1.552 57.880 56.287 0.068 0.000 0.933 251 K CB 0.011 32.556 32.500 0.075 0.000 0.717 251 K HN 0.160 nan 8.250 nan 0.000 0.442 252 S N 0.759 116.483 115.700 0.040 0.000 2.420 252 S HA -0.106 4.439 4.470 0.125 0.000 0.237 252 S C 1.376 175.999 174.600 0.039 0.000 1.023 252 S CA 1.028 59.247 58.200 0.033 0.000 0.991 252 S CB -0.052 63.163 63.200 0.025 0.000 0.792 252 S HN 0.311 nan 8.310 nan 0.000 0.488 253 L N -0.007 121.243 121.223 0.045 0.000 2.808 253 L HA 0.340 4.756 4.340 0.125 0.000 0.246 253 L C 1.292 178.191 176.870 0.047 0.000 1.153 253 L CA 0.021 54.894 54.840 0.054 0.000 0.956 253 L CB -0.007 42.090 42.059 0.064 0.000 1.270 253 L HN 0.372 nan 8.230 nan 0.000 0.528 254 G N 0.885 109.712 108.800 0.044 0.000 2.249 254 G HA2 -0.285 3.750 3.960 0.125 0.000 0.273 254 G HA3 -0.285 3.750 3.960 0.125 0.000 0.273 254 G C 0.623 175.548 174.900 0.042 0.000 1.036 254 G CA 0.620 45.746 45.100 0.043 0.000 0.824 254 G HN 0.374 nan 8.290 nan 0.000 0.504 255 L N -1.984 119.264 121.223 0.041 0.000 2.316 255 L HA 0.418 4.833 4.340 0.125 0.000 0.207 255 L C 1.566 178.463 176.870 0.047 0.000 1.070 255 L CA 0.452 55.312 54.840 0.033 0.000 0.820 255 L CB -0.028 42.041 42.059 0.017 0.000 0.992 255 L HN 0.135 nan 8.230 nan 0.000 0.466 256 R N 0.258 120.803 120.500 0.074 0.000 2.764 256 R HA 0.578 4.994 4.340 0.125 0.000 0.270 256 R C -1.219 175.178 176.300 0.161 0.000 1.014 256 R CA -0.627 55.551 56.100 0.130 0.000 0.904 256 R CB 2.263 32.666 30.300 0.172 0.000 1.236 256 R HN 0.074 nan 8.270 nan 0.000 0.466 257 R N 0.111 120.702 120.500 0.151 0.000 2.707 257 R HA 0.547 4.962 4.340 0.125 0.000 0.272 257 R C -0.744 175.492 176.300 -0.107 0.000 1.011 257 R CA -1.094 55.041 56.100 0.059 0.000 0.893 257 R CB 1.963 32.274 30.300 0.018 0.000 1.233 257 R HN 0.204 nan 8.270 nan 0.000 0.464 258 R N 1.361 121.711 120.500 -0.249 0.000 2.275 258 R HA 0.404 4.820 4.340 0.125 0.000 0.326 258 R C 0.071 176.247 176.300 -0.206 0.000 0.973 258 R CA 0.761 56.626 56.100 -0.391 0.000 0.854 258 R CB 1.169 31.084 30.300 -0.642 0.000 1.156 258 R HN 1.017 nan 8.270 nan 0.000 0.487 259 G N 1.611 110.315 108.800 -0.160 0.000 2.593 259 G HA2 -0.283 3.752 3.960 0.125 0.000 0.237 259 G HA3 -0.283 3.752 3.960 0.125 0.000 0.237 259 G C -0.754 174.102 174.900 -0.074 0.000 1.312 259 G CA -0.474 44.562 45.100 -0.105 0.000 0.896 259 G HN 0.402 nan 8.290 nan 0.000 0.574 260 V N 1.255 121.133 119.914 -0.060 0.000 2.530 260 V HA 0.477 4.672 4.120 0.125 0.000 0.282 260 V C 0.697 176.767 176.094 -0.040 0.000 1.048 260 V CA 0.589 62.861 62.300 -0.047 0.000 0.997 260 V CB 1.430 33.226 31.823 -0.045 0.000 0.987 260 V HN 0.744 nan 8.190 nan 0.000 0.477 261 E N 4.929 125.110 120.200 -0.031 0.000 2.129 261 E HA 0.469 4.894 4.350 0.125 0.000 0.268 261 E C -1.135 175.454 176.600 -0.019 0.000 0.900 261 E CA -0.625 55.763 56.400 -0.020 0.000 0.755 261 E CB 1.126 30.821 29.700 -0.009 0.000 1.117 261 E HN 0.648 nan 8.360 nan 0.000 0.410 262 I N 5.280 125.839 120.570 -0.017 0.000 2.306 262 I HA 0.211 4.456 4.170 0.125 0.000 0.288 262 I C -0.711 175.403 176.117 -0.005 0.000 1.036 262 I CA -0.727 60.563 61.300 -0.017 0.000 1.221 262 I CB 1.299 39.287 38.000 -0.021 0.000 1.385 262 I HN 0.240 nan 8.210 nan 0.000 0.472 263 V N 5.862 125.778 119.914 0.003 0.000 2.417 263 V HA 0.654 4.849 4.120 0.125 0.000 0.291 263 V C 0.529 176.635 176.094 0.020 0.000 1.024 263 V CA -0.597 61.711 62.300 0.013 0.000 0.861 263 V CB 1.474 33.310 31.823 0.022 0.000 0.985 263 V HN 0.789 nan 8.190 nan 0.000 0.436 264 A N 3.584 126.415 122.820 0.017 0.000 2.264 264 A HA 0.666 5.062 4.320 0.125 0.000 0.304 264 A C 0.468 178.067 177.584 0.025 0.000 1.100 264 A CA -0.272 51.778 52.037 0.021 0.000 0.839 264 A CB 0.697 19.704 19.000 0.011 0.000 1.121 264 A HN 1.270 nan 8.150 nan 0.000 0.496 265 C N 0.373 119.689 119.300 0.027 0.000 2.580 265 C HA 0.546 5.081 4.460 0.125 0.000 0.371 265 C C -0.687 174.311 174.990 0.013 0.000 1.308 265 C CA -0.984 58.047 59.018 0.023 0.000 2.428 265 C CB -0.111 27.642 27.740 0.023 0.000 2.529 265 C HN 0.736 nan 8.230 nan 0.000 0.657 266 P HA -0.142 nan 4.420 nan 0.000 0.214 266 P C 0.737 178.039 177.300 0.003 0.000 1.099 266 P CA 2.248 65.351 63.100 0.005 0.000 0.976 266 P CB -0.277 31.425 31.700 0.003 0.000 0.774 267 T N -1.962 112.593 114.554 0.001 0.000 2.889 267 T HA 0.486 4.911 4.350 0.125 0.000 0.278 267 T C 0.326 175.025 174.700 -0.002 0.000 0.995 267 T CA -0.499 61.601 62.100 0.000 0.000 0.966 267 T CB 0.945 69.812 68.868 -0.001 0.000 1.237 267 T HN 0.357 nan 8.240 nan 0.000 0.591 268 C N -1.313 117.985 119.300 -0.004 0.000 3.157 268 C HA 0.903 5.438 4.460 0.125 0.000 0.368 268 C C 2.041 177.027 174.990 -0.006 0.000 1.623 268 C CA -0.145 58.870 59.018 -0.005 0.000 1.530 268 C CB 0.223 27.959 27.740 -0.006 0.000 2.152 268 C HN 0.950 nan 8.230 nan 0.000 0.456 269 G N -0.294 108.503 108.800 -0.006 0.000 2.882 269 G HA2 0.096 4.131 3.960 0.125 0.000 0.206 269 G HA3 0.096 4.131 3.960 0.125 0.000 0.206 269 G C 1.306 176.203 174.900 -0.006 0.000 1.155 269 G CA -0.050 45.047 45.100 -0.005 0.000 0.800 269 G HN 0.795 nan 8.290 nan 0.000 0.524 270 R N -0.339 120.156 120.500 -0.008 0.000 2.334 270 R HA 0.215 4.631 4.340 0.125 0.000 0.216 270 R C 0.398 176.692 176.300 -0.010 0.000 0.905 270 R CA -0.403 55.692 56.100 -0.009 0.000 1.064 270 R CB 0.166 30.459 30.300 -0.012 0.000 1.046 270 R HN 0.389 nan 8.270 nan 0.000 0.508 271 I N 1.215 121.779 120.570 -0.010 0.000 2.948 271 I HA -0.169 4.077 4.170 0.125 0.000 0.303 271 I C 0.864 176.970 176.117 -0.018 0.000 1.224 271 I CA 1.087 62.379 61.300 -0.014 0.000 1.442 271 I CB 0.321 38.315 38.000 -0.011 0.000 1.328 271 I HN 0.108 nan 8.210 nan 0.000 0.578 272 E N 3.639 123.822 120.200 -0.029 0.000 2.572 272 E HA 0.181 4.606 4.350 0.125 0.000 0.220 272 E C -0.385 176.185 176.600 -0.050 0.000 0.945 272 E CA -0.018 56.359 56.400 -0.039 0.000 1.070 272 E CB 1.194 30.859 29.700 -0.059 0.000 1.090 272 E HN 0.619 nan 8.360 nan 0.000 0.506 273 V N -1.688 118.199 119.914 -0.045 0.000 3.130 273 V HA 0.421 4.616 4.120 0.125 0.000 0.310 273 V C -0.838 175.241 176.094 -0.026 0.000 1.158 273 V CA -1.284 60.990 62.300 -0.043 0.000 1.029 273 V CB 2.065 33.853 31.823 -0.059 0.000 1.057 273 V HN -0.159 nan 8.190 nan 0.000 0.436 274 D N 1.493 121.879 120.400 -0.022 0.000 2.367 274 D HA 0.127 4.842 4.640 0.125 0.000 0.255 274 D C 0.598 176.889 176.300 -0.015 0.000 1.300 274 D CA 0.052 54.042 54.000 -0.015 0.000 0.959 274 D CB 1.105 41.898 40.800 -0.012 0.000 1.064 274 D HN 0.667 nan 8.370 nan 0.000 0.509 275 L N 6.933 128.148 121.223 -0.013 0.000 2.044 275 L HA 0.090 4.505 4.340 0.125 0.000 0.205 275 L C -0.997 175.869 176.870 -0.008 0.000 1.075 275 L CA 1.336 56.170 54.840 -0.010 0.000 0.747 275 L CB -0.969 41.086 42.059 -0.005 0.000 0.903 275 L HN 0.308 nan 8.230 nan 0.000 0.435 276 P HA -0.216 nan 4.420 nan 0.000 0.218 276 P C 1.372 178.667 177.300 -0.008 0.000 1.146 276 P CA 1.471 64.567 63.100 -0.006 0.000 0.813 276 P CB -0.050 31.646 31.700 -0.006 0.000 0.778 277 K N -0.132 120.262 120.400 -0.009 0.000 2.001 277 K HA -0.117 4.278 4.320 0.125 0.000 0.208 277 K C 1.963 178.555 176.600 -0.012 0.000 1.048 277 K CA 1.361 57.642 56.287 -0.010 0.000 0.932 277 K CB -0.808 31.686 32.500 -0.011 0.000 0.715 277 K HN -0.063 nan 8.250 nan 0.000 0.437 278 V N 0.679 120.585 119.914 -0.014 0.000 2.427 278 V HA -0.158 4.037 4.120 0.125 0.000 0.248 278 V C 2.041 178.126 176.094 -0.014 0.000 1.051 278 V CA 1.548 63.838 62.300 -0.015 0.000 1.048 278 V CB 0.068 31.881 31.823 -0.018 0.000 0.666 278 V HN 0.228 nan 8.190 nan 0.000 0.456 279 V N 0.400 120.307 119.914 -0.011 0.000 2.332 279 V HA -0.302 3.893 4.120 0.125 0.000 0.248 279 V C 2.560 178.646 176.094 -0.013 0.000 1.055 279 V CA 2.677 64.971 62.300 -0.011 0.000 1.038 279 V CB -0.811 31.008 31.823 -0.007 0.000 0.651 279 V HN 0.619 nan 8.190 nan 0.000 0.450 280 K N -0.306 120.087 120.400 -0.012 0.000 2.147 280 K HA -0.236 4.160 4.320 0.125 0.000 0.205 280 K C 2.194 178.785 176.600 -0.014 0.000 1.049 280 K CA 1.763 58.042 56.287 -0.012 0.000 0.936 280 K CB -0.084 32.410 32.500 -0.010 0.000 0.722 280 K HN 0.556 nan 8.250 nan 0.000 0.446 281 E N 0.019 120.210 120.200 -0.015 0.000 2.208 281 E HA -0.114 4.312 4.350 0.125 0.000 0.193 281 E C 1.733 178.320 176.600 -0.021 0.000 0.988 281 E CA 0.672 57.062 56.400 -0.017 0.000 0.828 281 E CB 0.300 29.989 29.700 -0.017 0.000 0.763 281 E HN 0.126 nan 8.360 nan 0.000 0.478 282 V N 0.950 120.850 119.914 -0.023 0.000 2.307 282 V HA -0.266 3.929 4.120 0.125 0.000 0.245 282 V C 2.257 178.335 176.094 -0.026 0.000 1.045 282 V CA 1.819 64.102 62.300 -0.028 0.000 1.024 282 V CB -0.667 31.138 31.823 -0.030 0.000 0.651 282 V HN 0.247 nan 8.190 nan 0.000 0.449 283 Q N -0.054 119.733 119.800 -0.022 0.000 2.135 283 Q HA -0.235 4.180 4.340 0.125 0.000 0.204 283 Q C 2.281 178.270 176.000 -0.020 0.000 0.981 283 Q CA 1.911 57.702 55.803 -0.020 0.000 0.856 283 Q CB -0.161 28.567 28.738 -0.016 0.000 0.902 283 Q HN 0.718 nan 8.270 nan 0.000 0.425 284 E N 0.223 120.412 120.200 -0.019 0.000 2.076 284 E HA -0.118 4.307 4.350 0.125 0.000 0.190 284 E C 1.823 178.412 176.600 -0.019 0.000 0.979 284 E CA 0.742 57.132 56.400 -0.017 0.000 0.807 284 E CB 0.190 29.881 29.700 -0.015 0.000 0.761 284 E HN 0.054 nan 8.360 nan 0.000 0.454 285 K N 0.235 120.622 120.400 -0.022 0.000 2.076 285 K HA 0.022 4.417 4.320 0.125 0.000 0.204 285 K C 1.499 178.083 176.600 -0.026 0.000 1.051 285 K CA 0.570 56.843 56.287 -0.023 0.000 0.949 285 K CB 0.208 32.693 32.500 -0.025 0.000 0.726 285 K HN 0.002 nan 8.250 nan 0.000 0.443 286 L N 0.751 121.957 121.223 -0.029 0.000 2.591 286 L HA 0.130 4.546 4.340 0.125 0.000 0.228 286 L C 0.492 177.344 176.870 -0.031 0.000 1.133 286 L CA 0.546 55.366 54.840 -0.033 0.000 0.880 286 L CB -0.750 41.286 42.059 -0.039 0.000 1.033 286 L HN -0.004 nan 8.230 nan 0.000 0.450 287 S N 0.586 116.270 115.700 -0.027 0.000 2.503 287 S HA 0.384 4.929 4.470 0.125 0.000 0.317 287 S C 1.131 175.716 174.600 -0.024 0.000 1.162 287 S CA 0.664 58.849 58.200 -0.025 0.000 1.124 287 S CB -0.329 62.858 63.200 -0.021 0.000 1.207 287 S HN 0.669 nan 8.310 nan 0.000 0.538 288 G N 3.104 111.888 108.800 -0.027 0.000 2.559 288 G HA2 -0.119 3.916 3.960 0.125 0.000 0.202 288 G HA3 -0.119 3.916 3.960 0.125 0.000 0.202 288 G C -0.300 174.583 174.900 -0.028 0.000 0.992 288 G CA -0.132 44.952 45.100 -0.026 0.000 0.764 288 G HN 0.767 nan 8.290 nan 0.000 0.525 289 V N 1.886 121.781 119.914 -0.033 0.000 2.439 289 V HA 0.503 4.699 4.120 0.125 0.000 0.282 289 V C 0.897 176.966 176.094 -0.042 0.000 1.039 289 V CA -0.427 61.852 62.300 -0.035 0.000 0.913 289 V CB 1.684 33.485 31.823 -0.037 0.000 0.983 289 V HN 0.110 nan 8.190 nan 0.000 0.460 290 K N 1.194 121.568 120.400 -0.043 0.000 2.360 290 K HA 0.154 4.549 4.320 0.125 0.000 0.196 290 K C 0.650 177.215 176.600 -0.059 0.000 1.049 290 K CA 0.104 56.359 56.287 -0.054 0.000 1.049 290 K CB 0.551 33.021 32.500 -0.051 0.000 0.881 290 K HN 0.705 nan 8.250 nan 0.000 0.542 291 T N 4.709 119.235 114.554 -0.046 0.000 2.902 291 T HA 0.051 4.476 4.350 0.125 0.000 0.301 291 T C -2.392 172.281 174.700 -0.046 0.000 1.012 291 T CA -0.891 61.184 62.100 -0.041 0.000 1.151 291 T CB 0.829 69.680 68.868 -0.028 0.000 0.946 291 T HN 0.036 nan 8.240 nan 0.000 0.542 292 P HA 0.236 nan 4.420 nan 0.000 0.249 292 P C -0.816 176.473 177.300 -0.018 0.000 1.737 292 P CA 0.064 63.140 63.100 -0.040 0.000 1.128 292 P CB -0.252 31.428 31.700 -0.034 0.000 1.942 293 L N 1.708 122.916 121.223 -0.026 0.000 2.346 293 L HA 0.452 4.867 4.340 0.125 0.000 0.274 293 L C 0.765 177.618 176.870 -0.027 0.000 1.007 293 L CA -1.038 53.787 54.840 -0.025 0.000 0.818 293 L CB 2.727 44.760 42.059 -0.043 0.000 1.284 293 L HN 0.043 nan 8.230 nan 0.000 0.424 294 K N 2.336 122.725 120.400 -0.019 0.000 2.284 294 K HA 0.381 4.776 4.320 0.125 0.000 0.287 294 K C -1.141 175.436 176.600 -0.038 0.000 1.081 294 K CA -0.398 55.881 56.287 -0.013 0.000 0.910 294 K CB 0.884 33.392 32.500 0.013 0.000 1.088 294 K HN 0.336 nan 8.250 nan 0.000 0.478 295 V N 4.043 123.931 119.914 -0.043 0.000 2.350 295 V HA 0.355 4.550 4.120 0.125 0.000 0.276 295 V C 0.015 176.083 176.094 -0.043 0.000 1.028 295 V CA -0.851 61.405 62.300 -0.072 0.000 0.860 295 V CB 1.026 32.803 31.823 -0.077 0.000 0.990 295 V HN 0.862 nan 8.190 nan 0.000 0.453 296 A N 5.286 128.081 122.820 -0.042 0.000 2.290 296 A HA 0.780 5.175 4.320 0.125 0.000 0.310 296 A C -0.498 177.106 177.584 0.033 0.000 1.202 296 A CA -0.442 51.624 52.037 0.048 0.000 0.837 296 A CB 1.040 20.163 19.000 0.205 0.000 1.139 296 A HN 0.686 nan 8.150 nan 0.000 0.509 297 V N 4.541 124.485 119.914 0.051 0.000 2.350 297 V HA 0.414 4.609 4.120 0.125 0.000 0.285 297 V C -0.426 175.713 176.094 0.074 0.000 1.014 297 V CA -0.485 61.843 62.300 0.046 0.000 0.831 297 V CB 1.024 32.853 31.823 0.011 0.000 1.000 297 V HN 0.883 nan 8.190 nan 0.000 0.433 298 M N 2.709 122.376 119.600 0.111 0.000 2.436 298 M HA 0.463 5.018 4.480 0.125 0.000 0.331 298 M C 1.330 177.658 176.300 0.047 0.000 1.135 298 M CA -0.467 54.889 55.300 0.093 0.000 0.987 298 M CB 1.436 34.117 32.600 0.135 0.000 1.687 298 M HN 0.610 nan 8.290 nan 0.000 0.445 299 G N 1.337 110.149 108.800 0.020 0.000 2.448 299 G HA2 0.039 4.075 3.960 0.125 0.000 0.218 299 G HA3 0.039 4.075 3.960 0.125 0.000 0.218 299 G C 0.601 175.490 174.900 -0.018 0.000 1.135 299 G CA 0.589 45.688 45.100 -0.003 0.000 0.784 299 G HN 0.814 nan 8.290 nan 0.000 0.543 300 C N -2.558 116.735 119.300 -0.011 0.000 2.967 300 C HA 0.807 5.343 4.460 0.125 0.000 0.372 300 C C 1.476 176.462 174.990 -0.007 0.000 1.455 300 C CA -0.293 58.712 59.018 -0.022 0.000 1.638 300 C CB 1.450 29.177 27.740 -0.020 0.000 2.096 300 C HN 0.019 nan 8.230 nan 0.000 0.466 301 V N 0.055 119.967 119.914 -0.003 0.000 2.602 301 V HA 0.039 4.234 4.120 0.125 0.000 0.235 301 V C 2.236 178.307 176.094 -0.038 0.000 1.087 301 V CA 1.298 63.618 62.300 0.034 0.000 1.117 301 V CB -0.868 31.031 31.823 0.127 0.000 0.820 301 V HN 0.832 nan 8.190 nan 0.000 0.490 302 V N 1.267 121.153 119.914 -0.048 0.000 2.307 302 V HA -0.215 3.980 4.120 0.125 0.000 0.245 302 V C 2.035 178.065 176.094 -0.107 0.000 1.045 302 V CA 2.597 64.840 62.300 -0.094 0.000 1.024 302 V CB -1.065 30.718 31.823 -0.066 0.000 0.651 302 V HN 0.589 nan 8.190 nan 0.000 0.449 303 N N 0.384 119.036 118.700 -0.080 0.000 2.409 303 N HA 0.054 4.869 4.740 0.125 0.000 0.179 303 N C 1.784 177.230 175.510 -0.106 0.000 1.032 303 N CA 0.930 53.931 53.050 -0.082 0.000 0.898 303 N CB -0.297 38.157 38.487 -0.055 0.000 0.971 303 N HN 0.450 nan 8.380 nan 0.000 0.441 304 A N 0.843 123.595 122.820 -0.113 0.000 1.972 304 A HA -0.090 4.305 4.320 0.125 0.000 0.219 304 A C 2.067 179.473 177.584 -0.296 0.000 1.169 304 A CA 0.974 52.928 52.037 -0.139 0.000 0.635 304 A CB -0.594 18.359 19.000 -0.079 0.000 0.810 304 A HN 0.217 nan 8.150 nan 0.000 0.446 305 I N -0.438 119.907 120.570 -0.374 0.000 2.226 305 I HA -0.193 4.052 4.170 0.125 0.000 0.245 305 I C 2.636 178.534 176.117 -0.365 0.000 1.100 305 I CA 1.199 62.158 61.300 -0.567 0.000 1.374 305 I CB -0.381 37.369 38.000 -0.416 0.000 1.057 305 I HN 0.395 nan 8.210 nan 0.000 0.413 306 G N -0.367 108.302 108.800 -0.219 0.000 2.421 306 G HA2 -0.242 3.793 3.960 0.125 0.000 0.217 306 G HA3 -0.242 3.793 3.960 0.125 0.000 0.217 306 G C 1.540 176.373 174.900 -0.111 0.000 1.143 306 G CA 0.514 45.532 45.100 -0.137 0.000 0.784 306 G HN 0.421 nan 8.290 nan 0.000 0.541 307 E N 0.437 120.566 120.200 -0.119 0.000 2.106 307 E HA 0.051 4.476 4.350 0.125 0.000 0.192 307 E C 1.937 178.504 176.600 -0.054 0.000 0.984 307 E CA 0.734 57.090 56.400 -0.072 0.000 0.806 307 E CB -0.113 29.551 29.700 -0.060 0.000 0.750 307 E HN 0.319 nan 8.360 nan 0.000 0.458 308 A N 0.716 123.477 122.820 -0.098 0.000 2.988 308 A HA 0.223 4.618 4.320 0.125 0.000 0.288 308 A C 1.152 178.748 177.584 0.020 0.000 1.385 308 A CA -0.381 51.653 52.037 -0.005 0.000 1.001 308 A CB -0.172 18.885 19.000 0.095 0.000 1.071 308 A HN 0.145 nan 8.150 nan 0.000 0.608 309 R N 0.238 120.735 120.500 -0.006 0.000 2.112 309 R HA -0.165 4.250 4.340 0.125 0.000 0.242 309 R C 1.323 177.674 176.300 0.086 0.000 1.137 309 R CA 1.919 58.035 56.100 0.028 0.000 0.944 309 R CB -0.013 30.295 30.300 0.013 0.000 0.857 309 R HN 0.507 nan 8.270 nan 0.000 0.435 310 E N 0.143 120.391 120.200 0.079 0.000 2.285 310 E HA 0.029 4.454 4.350 0.125 0.000 0.194 310 E C 0.436 177.102 176.600 0.110 0.000 0.997 310 E CA 0.410 56.865 56.400 0.092 0.000 0.845 310 E CB -0.055 29.684 29.700 0.064 0.000 0.782 310 E HN 0.278 nan 8.360 nan 0.000 0.491 311 A N 1.949 124.838 122.820 0.115 0.000 2.498 311 A HA -0.017 4.378 4.320 0.125 0.000 0.239 311 A C 0.865 178.462 177.584 0.021 0.000 1.068 311 A CA -0.103 51.990 52.037 0.092 0.000 0.766 311 A CB 0.369 19.460 19.000 0.152 0.000 1.003 311 A HN -0.066 nan 8.150 nan 0.000 0.497 312 D N 0.418 120.767 120.400 -0.085 0.000 2.084 312 D HA 0.023 4.738 4.640 0.125 0.000 0.196 312 D C 0.533 176.573 176.300 -0.432 0.000 0.985 312 D CA 1.639 55.433 54.000 -0.343 0.000 0.826 312 D CB 0.168 40.862 40.800 -0.176 0.000 0.978 312 D HN 0.549 nan 8.370 nan 0.000 0.456 313 I N -1.433 118.975 120.570 -0.269 0.000 3.102 313 I HA 0.514 4.759 4.170 0.125 0.000 0.310 313 I C -0.920 174.896 176.117 -0.502 0.000 1.246 313 I CA -0.441 60.652 61.300 -0.346 0.000 0.979 313 I CB 2.368 40.212 38.000 -0.259 0.000 1.267 313 I HN 0.121 nan 8.210 nan 0.000 0.451 314 G N 4.345 112.584 108.800 -0.936 0.000 2.430 314 G HA2 0.462 4.497 3.960 0.125 0.000 0.300 314 G HA3 0.462 4.497 3.960 0.125 0.000 0.300 314 G C -2.349 171.960 174.900 -0.986 0.000 1.330 314 G CA -0.759 43.737 45.100 -1.006 0.000 0.813 314 G HN 0.552 nan 8.290 nan 0.000 0.487 315 L N 0.646 121.644 121.223 -0.375 0.000 2.376 315 L HA 0.700 5.115 4.340 0.125 0.000 0.275 315 L C 0.354 177.401 176.870 0.296 0.000 0.987 315 L CA -0.970 53.864 54.840 -0.011 0.000 0.828 315 L CB 2.082 44.131 42.059 -0.017 0.000 1.249 315 L HN 0.786 nan 8.230 nan 0.000 0.409 316 A N 2.817 125.931 122.820 0.489 0.000 2.260 316 A HA 0.546 4.941 4.320 0.125 0.000 0.312 316 A C -0.367 177.323 177.584 0.177 0.000 1.321 316 A CA -0.338 51.899 52.037 0.334 0.000 0.928 316 A CB 0.204 19.371 19.000 0.279 0.000 1.158 316 A HN 0.766 nan 8.150 nan 0.000 0.542 317 C N 2.894 122.225 119.300 0.051 0.000 2.295 317 C HA 0.749 5.284 4.460 0.125 0.000 0.331 317 C C 1.254 176.109 174.990 -0.224 0.000 1.280 317 C CA -0.192 58.778 59.018 -0.080 0.000 1.746 317 C CB 0.360 28.065 27.740 -0.059 0.000 2.328 317 C HN 1.016 nan 8.230 nan 0.000 0.521 318 G N 1.987 110.445 108.800 -0.571 0.000 2.753 318 G HA2 0.454 4.489 3.960 0.125 0.000 0.285 318 G HA3 0.454 4.489 3.960 0.125 0.000 0.285 318 G C 0.661 175.201 174.900 -0.600 0.000 1.344 318 G CA -0.496 44.132 45.100 -0.786 0.000 1.050 318 G HN 0.772 nan 8.290 nan 0.000 0.532 319 R N -1.049 119.235 120.500 -0.361 0.000 2.148 319 R HA -0.114 4.301 4.340 0.125 0.000 0.230 319 R C 1.907 178.173 176.300 -0.057 0.000 1.120 319 R CA 2.240 58.281 56.100 -0.099 0.000 0.902 319 R CB -0.746 29.584 30.300 0.051 0.000 0.839 319 R HN 0.525 nan 8.270 nan 0.000 0.431 320 G N -0.838 108.015 108.800 0.087 0.000 3.690 320 G HA2 0.278 4.314 3.960 0.125 0.000 0.283 320 G HA3 0.278 4.314 3.960 0.125 0.000 0.283 320 G C -0.451 174.581 174.900 0.219 0.000 1.057 320 G CA -0.338 44.843 45.100 0.135 0.000 0.821 320 G HN 0.375 nan 8.290 nan 0.000 0.526 321 F N -2.263 117.697 119.950 0.016 0.000 2.779 321 F HA 0.862 5.386 4.527 -0.004 0.000 0.316 321 F C -0.800 175.017 175.800 0.028 0.000 1.164 321 F CA -1.807 56.192 58.000 -0.002 0.000 0.924 321 F CB 1.210 40.201 39.000 -0.016 0.000 1.348 321 F HN 0.161 nan 8.300 nan 0.000 0.467 322 A N 0.139 123.051 122.820 0.153 0.000 2.572 322 A HA 0.653 5.049 4.320 0.125 0.000 0.295 322 A C -2.597 175.113 177.584 0.209 0.000 1.072 322 A CA -0.650 51.461 52.037 0.123 0.000 0.691 322 A CB 0.966 19.996 19.000 0.051 0.000 1.291 322 A HN 0.797 nan 8.150 nan 0.000 0.404 323 W N 1.401 122.834 121.300 0.220 0.000 2.335 323 W HA 0.530 5.270 4.660 0.133 0.000 0.307 323 W C -0.069 176.575 176.519 0.209 0.000 1.117 323 W CA -0.074 57.404 57.345 0.222 0.000 1.228 323 W CB 1.643 31.243 29.460 0.233 0.000 1.240 323 W HN 0.597 nan 8.180 nan 0.000 0.468 324 L N 7.311 128.685 121.223 0.252 0.000 2.361 324 L HA 0.407 4.822 4.340 0.125 0.000 0.278 324 L C -0.598 176.421 176.870 0.249 0.000 1.113 324 L CA -0.144 54.766 54.840 0.116 0.000 0.849 324 L CB -0.694 41.369 42.059 0.007 0.000 1.155 324 L HN 0.273 nan 8.230 nan 0.000 0.452 325 F N 2.782 122.801 119.950 0.116 0.000 2.577 325 F HA 0.732 5.330 4.527 0.119 0.000 0.318 325 F C -0.706 175.111 175.800 0.028 0.000 1.065 325 F CA -1.158 56.900 58.000 0.096 0.000 0.929 325 F CB 1.335 40.391 39.000 0.094 0.000 1.237 325 F HN 0.418 nan 8.300 nan 0.000 0.468 326 K N 1.936 122.472 120.400 0.226 0.000 2.507 326 K HA 0.280 4.675 4.320 0.125 0.000 0.252 326 K C -0.733 175.972 176.600 0.175 0.000 0.943 326 K CA -0.718 55.608 56.287 0.065 0.000 0.808 326 K CB 0.465 33.007 32.500 0.070 0.000 1.142 326 K HN 0.888 nan 8.250 nan 0.000 0.426 327 H N 1.873 121.043 119.070 0.168 0.000 2.626 327 H HA -0.208 4.424 4.556 0.127 0.000 0.317 327 H C 0.643 176.048 175.328 0.130 0.000 1.140 327 H CA 1.384 57.511 56.048 0.132 0.000 1.134 327 H CB -1.185 28.624 29.762 0.078 0.000 1.486 327 H HN 1.139 nan 8.280 nan 0.000 0.417 328 G N 0.196 109.145 108.800 0.247 0.000 2.147 328 G HA2 -0.317 3.718 3.960 0.125 0.000 0.244 328 G HA3 -0.317 3.718 3.960 0.125 0.000 0.244 328 G C 0.173 175.106 174.900 0.055 0.000 1.005 328 G CA 0.745 45.898 45.100 0.089 0.000 0.713 328 G HN 0.830 nan 8.290 nan 0.000 0.515 329 K N -0.455 120.032 120.400 0.145 0.000 2.482 329 K HA 0.710 5.105 4.320 0.125 0.000 0.251 329 K C -3.053 173.662 176.600 0.192 0.000 0.936 329 K CA -2.414 53.939 56.287 0.110 0.000 0.791 329 K CB 3.099 35.656 32.500 0.095 0.000 1.213 329 K HN -0.007 nan 8.250 nan 0.000 0.428 330 P HA 0.071 nan 4.420 nan 0.000 0.268 330 P C -0.246 177.254 177.300 0.333 0.000 1.205 330 P CA -0.247 63.022 63.100 0.282 0.000 0.771 330 P CB 0.932 32.657 31.700 0.042 0.000 0.858 331 I N 1.402 122.230 120.570 0.429 0.000 3.345 331 I HA 0.153 4.398 4.170 0.125 0.000 0.258 331 I C 0.814 177.106 176.117 0.291 0.000 1.134 331 I CA 0.619 62.092 61.300 0.289 0.000 1.457 331 I CB -0.009 38.091 38.000 0.166 0.000 1.425 331 I HN 0.367 nan 8.210 nan 0.000 0.461 332 K N 1.017 121.503 120.400 0.144 0.000 2.587 332 K HA 0.380 4.776 4.320 0.125 0.000 0.276 332 K C -1.130 174.902 176.600 -0.948 0.000 0.956 332 K CA -0.889 55.201 56.287 -0.328 0.000 0.857 332 K CB 2.021 34.416 32.500 -0.175 0.000 1.431 332 K HN -0.211 nan 8.250 nan 0.000 0.420 333 K N 1.947 121.468 120.400 -1.464 0.000 2.368 333 K HA 0.233 4.628 4.320 0.125 0.000 0.282 333 K C -1.022 175.263 176.600 -0.524 0.000 1.035 333 K CA -0.455 55.073 56.287 -1.266 0.000 0.973 333 K CB 0.798 32.698 32.500 -1.000 0.000 0.957 333 K HN 0.474 nan 8.250 nan 0.000 0.474 334 V N 3.883 123.611 119.914 -0.310 0.000 2.588 334 V HA 0.142 4.337 4.120 0.125 0.000 0.304 334 V C -0.425 175.652 176.094 -0.029 0.000 1.042 334 V CA -1.235 60.982 62.300 -0.139 0.000 0.877 334 V CB 1.734 33.497 31.823 -0.099 0.000 0.996 334 V HN 0.826 nan 8.190 nan 0.000 0.425 335 D N 2.007 122.395 120.400 -0.021 0.000 2.364 335 D HA 0.029 4.745 4.640 0.125 0.000 0.236 335 D C 1.236 177.554 176.300 0.030 0.000 1.221 335 D CA -0.005 54.012 54.000 0.028 0.000 0.891 335 D CB 0.893 41.695 40.800 0.003 0.000 1.190 335 D HN 0.644 nan 8.370 nan 0.000 0.449 336 E N -0.407 119.818 120.200 0.041 0.000 2.448 336 E HA -0.120 4.305 4.350 0.125 0.000 0.203 336 E C -0.007 176.593 176.600 0.001 0.000 1.046 336 E CA 0.601 57.012 56.400 0.018 0.000 0.871 336 E CB 0.040 29.751 29.700 0.017 0.000 0.790 336 E HN 0.183 nan 8.360 nan 0.000 0.545 337 S N 1.476 117.174 115.700 -0.003 0.000 3.812 337 S HA 0.025 4.570 4.470 0.125 0.000 0.195 337 S C 0.949 175.537 174.600 -0.019 0.000 1.460 337 S CA -0.289 57.904 58.200 -0.012 0.000 1.052 337 S CB -0.055 63.137 63.200 -0.013 0.000 1.385 337 S HN 0.330 nan 8.310 nan 0.000 0.490 338 E N 1.158 121.346 120.200 -0.019 0.000 2.364 338 E HA 0.063 4.488 4.350 0.125 0.000 0.196 338 E C 1.329 177.908 176.600 -0.035 0.000 0.990 338 E CA 0.185 56.569 56.400 -0.026 0.000 0.886 338 E CB -0.137 29.553 29.700 -0.017 0.000 0.866 338 E HN 0.452 nan 8.360 nan 0.000 0.493 339 M N 1.337 120.918 119.600 -0.032 0.000 2.200 339 M HA -0.055 4.500 4.480 0.125 0.000 0.265 339 M C 2.396 178.674 176.300 -0.037 0.000 1.066 339 M CA 0.892 56.170 55.300 -0.036 0.000 1.127 339 M CB -0.408 32.174 32.600 -0.030 0.000 1.379 339 M HN 0.027 nan 8.290 nan 0.000 0.420 340 V N 0.311 120.207 119.914 -0.031 0.000 2.343 340 V HA -0.254 3.941 4.120 0.125 0.000 0.247 340 V C 1.660 177.734 176.094 -0.034 0.000 1.051 340 V CA 2.099 64.381 62.300 -0.030 0.000 1.036 340 V CB -0.884 30.924 31.823 -0.025 0.000 0.654 340 V HN 0.380 nan 8.190 nan 0.000 0.451 341 D N -0.794 119.584 120.400 -0.037 0.000 2.234 341 D HA -0.121 4.594 4.640 0.125 0.000 0.205 341 D C 2.245 178.517 176.300 -0.047 0.000 0.962 341 D CA 0.654 54.630 54.000 -0.041 0.000 0.855 341 D CB 0.111 40.884 40.800 -0.045 0.000 0.951 341 D HN 0.490 nan 8.370 nan 0.000 0.500 342 E N -0.157 120.010 120.200 -0.055 0.000 2.046 342 E HA -0.152 4.273 4.350 0.125 0.000 0.190 342 E C 2.036 178.597 176.600 -0.064 0.000 0.982 342 E CA 0.425 56.782 56.400 -0.072 0.000 0.800 342 E CB -0.012 29.636 29.700 -0.086 0.000 0.756 342 E HN 0.224 nan 8.360 nan 0.000 0.449 343 L N 1.446 122.637 121.223 -0.053 0.000 2.079 343 L HA -0.164 4.251 4.340 0.125 0.000 0.210 343 L C 2.304 179.151 176.870 -0.038 0.000 1.081 343 L CA 1.417 56.231 54.840 -0.045 0.000 0.752 343 L CB -0.609 41.428 42.059 -0.037 0.000 0.896 343 L HN 0.250 nan 8.230 nan 0.000 0.433 344 L N -0.621 120.580 121.223 -0.035 0.000 2.042 344 L HA -0.249 4.166 4.340 0.125 0.000 0.210 344 L C 2.528 179.381 176.870 -0.028 0.000 1.076 344 L CA 1.795 56.618 54.840 -0.029 0.000 0.749 344 L CB -0.322 41.720 42.059 -0.027 0.000 0.893 344 L HN 0.258 nan 8.230 nan 0.000 0.432 345 K N 0.015 120.394 120.400 -0.034 0.000 2.217 345 K HA -0.146 4.250 4.320 0.125 0.000 0.202 345 K C 1.879 178.459 176.600 -0.033 0.000 1.051 345 K CA 1.278 57.546 56.287 -0.031 0.000 0.952 345 K CB 0.051 32.528 32.500 -0.039 0.000 0.736 345 K HN 0.416 nan 8.250 nan 0.000 0.453 346 E N -0.335 119.840 120.200 -0.042 0.000 2.072 346 E HA -0.059 4.366 4.350 0.125 0.000 0.190 346 E C 1.771 178.355 176.600 -0.027 0.000 0.982 346 E CA 1.064 57.440 56.400 -0.040 0.000 0.803 346 E CB -0.017 29.654 29.700 -0.050 0.000 0.755 346 E HN 0.259 nan 8.360 nan 0.000 0.453 347 I N 1.135 121.690 120.570 -0.025 0.000 2.361 347 I HA -0.280 3.966 4.170 0.125 0.000 0.251 347 I C 2.276 178.386 176.117 -0.012 0.000 1.133 347 I CA 1.125 62.414 61.300 -0.018 0.000 1.413 347 I CB -0.146 37.843 38.000 -0.018 0.000 1.073 347 I HN 0.129 nan 8.210 nan 0.000 0.424 348 Q N 0.218 120.011 119.800 -0.011 0.000 2.245 348 Q HA -0.110 4.305 4.340 0.125 0.000 0.201 348 Q C 1.711 177.711 176.000 0.001 0.000 0.955 348 Q CA 0.750 56.551 55.803 -0.005 0.000 0.870 348 Q CB -0.029 28.707 28.738 -0.004 0.000 0.945 348 Q HN 0.463 nan 8.270 nan 0.000 0.461 349 N N 0.519 119.218 118.700 -0.002 0.000 2.381 349 N HA -0.067 4.749 4.740 0.125 0.000 0.182 349 N C 0.331 175.846 175.510 0.008 0.000 1.025 349 N CA 0.944 53.998 53.050 0.007 0.000 0.888 349 N CB 0.090 38.577 38.487 0.000 0.000 0.965 349 N HN 0.280 nan 8.380 nan 0.000 0.438 350 M N 0.592 120.193 119.600 0.001 0.000 3.654 350 M HA 0.223 4.778 4.480 0.125 0.000 0.212 350 M C 0.027 176.329 176.300 0.004 0.000 1.354 350 M CA 0.221 55.522 55.300 0.002 0.000 1.564 350 M CB 0.153 32.751 32.600 -0.004 0.000 1.056 350 M HN -0.012 nan 8.290 nan 0.000 0.608 351 E N 0.000 120.205 120.200 0.008 0.000 2.725 351 E HA 0.000 4.425 4.350 0.125 0.000 0.291 351 E CA 0.000 56.405 56.400 0.009 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