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 2x7h_1_B DATA FIRST_RESID 29 DATA SEQUENCE IPQAMQKLVV TRLSPNFREA VTLSRDCPVP LPGDGDLLVR NRFVGVNASD DATA SEQUENCE INYSAGRYDP SVKPPFDIGF EGIGEVVALG LSASARYTVG QAVAYMAPGS DATA SEQUENCE FAEYTVVPAS IATPVPSVKP EYLTLLVSGT TAYISLKELG GLSEGKKVLV DATA SEQUENCE TAAAGGTGQF AMQLSKKAKC HVIGTCSSDE KSAFLKSLGC DRPINYKTEP DATA SEQUENCE VGTVLKQEYP EGVDVVYESV GGAMFDLAVD ALATKGRLIV IGFISGYQTP DATA SEQUENCE TGLSPVKAGT LPAKLLKKSA SVQGFFLNHY LSKYQAAMSH LLEMCVSGDL DATA SEQUENCE VCEVDLGDLS PEGRFTGLES IFRAVNYMYM GKNTGKIVVE LPH 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 29 I HA 0.000 nan 4.170 nan 0.000 0.288 29 I C 0.000 176.024 176.117 -0.155 0.000 1.063 29 I CA 0.000 61.216 61.300 -0.139 0.000 1.566 29 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 30 P HA 0.564 nan 4.420 nan 0.000 0.272 30 P C 0.891 178.109 177.300 -0.137 0.000 1.240 30 P CA 0.885 63.918 63.100 -0.113 0.000 0.791 30 P CB 0.622 32.288 31.700 -0.057 0.000 0.978 31 Q N 0.354 120.107 119.800 -0.080 0.000 2.083 31 Q HA 0.242 4.584 4.340 0.004 0.000 0.198 31 Q C 1.277 177.237 176.000 -0.066 0.000 0.969 31 Q CA 1.512 57.274 55.803 -0.069 0.000 0.838 31 Q CB -0.647 28.066 28.738 -0.042 0.000 0.900 31 Q HN 0.920 nan 8.270 nan 0.000 0.436 32 A N -0.638 122.156 122.820 -0.044 0.000 2.386 32 A HA 0.908 5.231 4.320 0.004 0.000 0.308 32 A C -0.119 177.471 177.584 0.010 0.000 1.128 32 A CA -0.275 51.751 52.037 -0.019 0.000 0.789 32 A CB 1.343 20.341 19.000 -0.003 0.000 1.325 32 A HN 1.000 nan 8.150 nan 0.000 0.437 33 M N -0.734 118.890 119.600 0.039 0.000 2.813 33 M HA 0.579 5.062 4.480 0.004 0.000 0.270 33 M C -1.533 174.812 176.300 0.076 0.000 1.267 33 M CA -0.662 54.695 55.300 0.095 0.000 0.822 33 M CB 1.491 34.203 32.600 0.186 0.000 1.671 33 M HN 0.563 nan 8.290 nan 0.000 0.468 34 Q N 1.302 121.152 119.800 0.083 0.000 2.235 34 Q HA 0.697 5.040 4.340 0.004 0.000 0.256 34 Q C -1.388 174.658 176.000 0.076 0.000 0.951 34 Q CA -0.864 54.979 55.803 0.067 0.000 0.890 34 Q CB 2.402 31.175 28.738 0.058 0.000 1.279 34 Q HN 0.682 nan 8.270 nan 0.000 0.444 35 K N 0.280 120.723 120.400 0.071 0.000 2.575 35 K HA 0.476 4.798 4.320 0.004 0.000 0.279 35 K C -1.447 175.198 176.600 0.075 0.000 0.969 35 K CA -0.851 55.484 56.287 0.082 0.000 0.868 35 K CB 1.009 33.560 32.500 0.085 0.000 1.457 35 K HN 0.405 nan 8.250 nan 0.000 0.426 36 L N 1.817 123.095 121.223 0.091 0.000 2.350 36 L HA 0.538 4.880 4.340 0.004 0.000 0.275 36 L C -0.641 176.252 176.870 0.038 0.000 1.099 36 L CA -1.135 53.745 54.840 0.065 0.000 0.808 36 L CB 1.515 43.615 42.059 0.068 0.000 1.149 36 L HN 0.395 nan 8.230 nan 0.000 0.442 37 V N 2.998 122.898 119.914 -0.024 0.000 2.686 37 V HA 0.255 4.377 4.120 0.004 0.000 0.306 37 V C -0.091 175.882 176.094 -0.202 0.000 1.065 37 V CA -0.760 61.489 62.300 -0.086 0.000 0.894 37 V CB 2.335 34.119 31.823 -0.064 0.000 1.004 37 V HN 0.389 nan 8.190 nan 0.000 0.424 38 V N 4.209 123.901 119.914 -0.370 0.000 2.415 38 V HA 0.161 4.283 4.120 0.004 0.000 0.267 38 V C 1.400 177.204 176.094 -0.483 0.000 1.042 38 V CA 0.886 62.857 62.300 -0.547 0.000 1.000 38 V CB 0.792 32.000 31.823 -1.025 0.000 1.015 38 V HN 1.142 nan 8.190 nan 0.000 0.478 39 T N 1.936 116.315 114.554 -0.292 0.000 2.990 39 T HA 0.238 4.591 4.350 0.004 0.000 0.250 39 T C 0.637 175.244 174.700 -0.155 0.000 1.041 39 T CA -0.133 61.850 62.100 -0.194 0.000 1.010 39 T CB 0.376 69.171 68.868 -0.122 0.000 1.003 39 T HN 0.497 nan 8.240 nan 0.000 0.499 40 R N 0.589 120.991 120.500 -0.163 0.000 2.584 40 R HA 0.531 4.874 4.340 0.004 0.000 0.276 40 R C -1.582 174.662 176.300 -0.094 0.000 1.046 40 R CA -0.857 55.183 56.100 -0.100 0.000 0.906 40 R CB 1.392 31.651 30.300 -0.068 0.000 1.215 40 R HN 0.201 nan 8.270 nan 0.000 0.449 41 L N 3.085 124.285 121.223 -0.040 0.000 2.369 41 L HA 0.325 4.667 4.340 0.004 0.000 0.279 41 L C 0.032 176.908 176.870 0.010 0.000 1.108 41 L CA 0.232 55.074 54.840 0.004 0.000 0.852 41 L CB 1.200 43.289 42.059 0.049 0.000 1.169 41 L HN 0.607 nan 8.230 nan 0.000 0.452 42 S N 4.162 119.873 115.700 0.018 0.000 2.558 42 S HA 0.441 4.913 4.470 0.004 0.000 0.277 42 S C -2.374 172.262 174.600 0.060 0.000 1.143 42 S CA -0.824 57.395 58.200 0.032 0.000 0.865 42 S CB 2.088 65.297 63.200 0.015 0.000 1.102 42 S HN 0.375 nan 8.310 nan 0.000 0.454 43 P HA 0.069 nan 4.420 nan 0.000 0.249 43 P C -0.144 177.202 177.300 0.077 0.000 1.229 43 P CA 0.118 63.270 63.100 0.087 0.000 0.788 43 P CB -0.262 31.486 31.700 0.080 0.000 1.072 44 N N 0.410 119.152 118.700 0.070 0.000 2.415 44 N HA 0.017 4.759 4.740 0.004 0.000 0.246 44 N C 0.524 176.120 175.510 0.143 0.000 1.078 44 N CA -0.415 52.688 53.050 0.087 0.000 0.942 44 N CB -0.004 38.519 38.487 0.059 0.000 1.140 44 N HN -0.138 nan 8.380 nan 0.000 0.501 45 F N 4.607 124.589 119.950 0.053 0.000 2.126 45 F HA -0.085 4.444 4.527 0.003 0.000 0.299 45 F C 2.191 178.115 175.800 0.205 0.000 1.096 45 F CA 1.334 59.395 58.000 0.102 0.000 1.255 45 F CB 0.246 39.297 39.000 0.085 0.000 0.997 45 F HN 0.481 nan 8.300 nan 0.000 0.479 46 R N 0.333 121.060 120.500 0.379 0.000 2.096 46 R HA -0.197 4.145 4.340 0.004 0.000 0.235 46 R C 2.257 178.593 176.300 0.060 0.000 1.127 46 R CA 1.647 57.902 56.100 0.257 0.000 0.968 46 R CB -0.711 29.673 30.300 0.140 0.000 0.861 46 R HN 0.484 nan 8.270 nan 0.000 0.440 47 E N -0.106 120.119 120.200 0.040 0.000 2.150 47 E HA -0.113 4.239 4.350 0.004 0.000 0.193 47 E C 1.599 178.174 176.600 -0.041 0.000 0.985 47 E CA 1.028 57.424 56.400 -0.006 0.000 0.814 47 E CB 0.102 29.805 29.700 0.006 0.000 0.752 47 E HN 0.310 nan 8.360 nan 0.000 0.466 48 A N 0.438 123.216 122.820 -0.070 0.000 1.984 48 A HA 0.135 4.457 4.320 0.004 0.000 0.214 48 A C 0.876 178.337 177.584 -0.205 0.000 1.173 48 A CA 0.246 52.202 52.037 -0.136 0.000 0.673 48 A CB 0.494 19.410 19.000 -0.141 0.000 0.830 48 A HN 0.100 nan 8.150 nan 0.000 0.453 49 V N 0.505 120.284 119.914 -0.226 0.000 2.555 49 V HA 0.505 4.628 4.120 0.004 0.000 0.302 49 V C -0.430 175.679 176.094 0.025 0.000 1.038 49 V CA -0.417 61.737 62.300 -0.244 0.000 0.887 49 V CB 1.723 33.127 31.823 -0.699 0.000 0.991 49 V HN 0.246 nan 8.190 nan 0.000 0.434 50 T N 4.946 119.508 114.554 0.014 0.000 2.841 50 T HA 0.474 4.826 4.350 0.004 0.000 0.283 50 T C -0.699 174.073 174.700 0.119 0.000 1.000 50 T CA -0.397 61.744 62.100 0.068 0.000 0.977 50 T CB 1.559 70.421 68.868 -0.010 0.000 0.979 50 T HN 0.426 nan 8.240 nan 0.000 0.446 51 L N 3.660 124.986 121.223 0.172 0.000 2.325 51 L HA 0.467 4.809 4.340 0.004 0.000 0.284 51 L C 0.331 177.241 176.870 0.067 0.000 1.089 51 L CA 0.193 55.119 54.840 0.144 0.000 0.836 51 L CB 0.338 42.507 42.059 0.184 0.000 1.184 51 L HN 0.611 nan 8.230 nan 0.000 0.444 52 S N 4.929 120.660 115.700 0.052 0.000 2.475 52 S HA 0.421 4.893 4.470 0.004 0.000 0.281 52 S C 1.073 175.695 174.600 0.036 0.000 1.198 52 S CA -0.453 57.766 58.200 0.032 0.000 1.063 52 S CB 0.557 63.771 63.200 0.023 0.000 0.972 52 S HN 0.819 nan 8.310 nan 0.000 0.486 53 R N 2.402 122.918 120.500 0.027 0.000 2.282 53 R HA 0.201 4.543 4.340 0.004 0.000 0.195 53 R C -0.403 175.912 176.300 0.024 0.000 0.909 53 R CA 0.255 56.372 56.100 0.028 0.000 1.039 53 R CB 0.299 30.612 30.300 0.022 0.000 1.015 53 R HN 0.508 nan 8.270 nan 0.000 0.513 54 D N 0.060 120.471 120.400 0.018 0.000 2.957 54 D HA 0.142 4.784 4.640 0.004 0.000 0.352 54 D C -0.929 175.377 176.300 0.011 0.000 1.352 54 D CA -0.150 53.858 54.000 0.013 0.000 0.831 54 D CB 0.442 41.246 40.800 0.007 0.000 1.147 54 D HN 0.071 nan 8.370 nan 0.000 0.467 55 C N 2.486 121.797 119.300 0.018 0.000 2.452 55 C HA 0.394 4.857 4.460 0.004 0.000 0.379 55 C C -1.781 173.212 174.990 0.005 0.000 1.275 55 C CA -1.379 57.648 59.018 0.016 0.000 2.056 55 C CB 0.753 28.510 27.740 0.029 0.000 2.506 55 C HN 0.282 nan 8.230 nan 0.000 0.560 56 P HA 0.112 nan 4.420 nan 0.000 0.271 56 P C -0.567 176.714 177.300 -0.033 0.000 1.218 56 P CA 0.106 63.192 63.100 -0.024 0.000 0.780 56 P CB 0.385 32.071 31.700 -0.023 0.000 0.901 57 V N 5.554 125.422 119.914 -0.076 0.000 2.470 57 V HA 0.116 4.239 4.120 0.004 0.000 0.276 57 V C -1.364 174.674 176.094 -0.093 0.000 1.040 57 V CA -1.017 61.210 62.300 -0.123 0.000 1.008 57 V CB -0.014 31.629 31.823 -0.300 0.000 0.990 57 V HN 0.630 nan 8.190 nan 0.000 0.477 58 P HA 0.263 nan 4.420 nan 0.000 0.272 58 P C -0.743 176.522 177.300 -0.058 0.000 1.223 58 P CA -0.293 62.782 63.100 -0.041 0.000 0.784 58 P CB 1.033 32.722 31.700 -0.017 0.000 0.923 59 L N 3.476 124.669 121.223 -0.050 0.000 2.334 59 L HA 0.438 4.780 4.340 0.004 0.000 0.275 59 L C -1.854 174.990 176.870 -0.043 0.000 1.036 59 L CA -2.045 52.764 54.840 -0.051 0.000 0.807 59 L CB 1.546 43.577 42.059 -0.046 0.000 1.231 59 L HN 0.295 nan 8.230 nan 0.000 0.438 60 P HA 0.203 nan 4.420 nan 0.000 0.284 60 P C -0.136 177.144 177.300 -0.034 0.000 1.253 60 P CA -0.238 62.836 63.100 -0.043 0.000 0.800 60 P CB 1.263 32.935 31.700 -0.046 0.000 0.961 61 G N 1.227 110.007 108.800 -0.033 0.000 2.588 61 G HA2 -0.027 3.935 3.960 0.004 0.000 0.278 61 G HA3 -0.027 3.935 3.960 0.004 0.000 0.278 61 G C 0.691 175.579 174.900 -0.020 0.000 1.307 61 G CA -0.112 44.973 45.100 -0.024 0.000 1.016 61 G HN 0.491 nan 8.290 nan 0.000 0.503 62 D N -1.146 119.246 120.400 -0.013 0.000 2.123 62 D HA -0.048 4.595 4.640 0.004 0.000 0.196 62 D C 2.267 178.565 176.300 -0.003 0.000 0.992 62 D CA 1.768 55.764 54.000 -0.006 0.000 0.833 62 D CB -0.345 40.453 40.800 -0.003 0.000 0.954 62 D HN 0.389 nan 8.370 nan 0.000 0.455 63 G N -0.833 107.963 108.800 -0.008 0.000 3.371 63 G HA2 0.103 4.065 3.960 0.004 0.000 0.248 63 G HA3 0.103 4.065 3.960 0.004 0.000 0.248 63 G C -0.240 174.645 174.900 -0.025 0.000 1.161 63 G CA -0.307 44.789 45.100 -0.005 0.000 0.796 63 G HN 0.120 nan 8.290 nan 0.000 0.539 64 D N 0.067 120.443 120.400 -0.040 0.000 2.269 64 D HA 0.501 5.144 4.640 0.004 0.000 0.244 64 D C -0.140 176.105 176.300 -0.092 0.000 0.992 64 D CA -0.271 53.684 54.000 -0.075 0.000 0.894 64 D CB 2.378 43.136 40.800 -0.070 0.000 1.248 64 D HN -0.061 nan 8.370 nan 0.000 0.468 65 L N 0.978 122.112 121.223 -0.148 0.000 2.331 65 L HA 0.429 4.771 4.340 0.004 0.000 0.275 65 L C -0.465 176.329 176.870 -0.127 0.000 1.022 65 L CA -1.089 53.657 54.840 -0.157 0.000 0.812 65 L CB 1.435 43.334 42.059 -0.267 0.000 1.257 65 L HN 0.071 nan 8.230 nan 0.000 0.435 66 L N 3.368 124.548 121.223 -0.072 0.000 2.265 66 L HA 0.475 4.818 4.340 0.004 0.000 0.289 66 L C -0.599 176.275 176.870 0.005 0.000 1.033 66 L CA -0.156 54.666 54.840 -0.030 0.000 0.814 66 L CB 1.487 43.546 42.059 -0.001 0.000 1.203 66 L HN 0.244 nan 8.230 nan 0.000 0.423 67 V N 5.717 125.624 119.914 -0.012 0.000 2.398 67 V HA 0.451 4.574 4.120 0.004 0.000 0.286 67 V C 0.298 176.418 176.094 0.044 0.000 1.026 67 V CA -0.746 61.565 62.300 0.017 0.000 0.868 67 V CB 1.331 33.144 31.823 -0.016 0.000 0.982 67 V HN 0.720 nan 8.190 nan 0.000 0.443 68 R N 4.634 125.133 120.500 -0.003 0.000 2.242 68 R HA 0.184 4.527 4.340 0.004 0.000 0.334 68 R C -0.018 176.195 176.300 -0.144 0.000 1.071 68 R CA -0.334 55.584 56.100 -0.305 0.000 0.922 68 R CB 0.133 30.184 30.300 -0.415 0.000 1.023 68 R HN 0.719 nan 8.270 nan 0.000 0.458 69 N N 3.386 122.005 118.700 -0.135 0.000 2.475 69 N HA -0.029 4.714 4.740 0.004 0.000 0.267 69 N C 0.516 176.061 175.510 0.058 0.000 1.169 69 N CA 0.052 53.120 53.050 0.031 0.000 0.947 69 N CB 1.521 40.052 38.487 0.073 0.000 1.061 69 N HN 0.542 nan 8.380 nan 0.000 0.466 70 R N 2.138 122.669 120.500 0.051 0.000 2.167 70 R HA 0.277 4.620 4.340 0.004 0.000 0.201 70 R C -0.599 175.366 176.300 -0.558 0.000 1.024 70 R CA 1.029 57.001 56.100 -0.213 0.000 1.053 70 R CB 0.329 30.438 30.300 -0.318 0.000 0.987 70 R HN 0.448 nan 8.270 nan 0.000 0.493 71 F N 0.162 120.143 119.950 0.052 0.000 2.565 71 F HA 0.482 5.011 4.527 0.004 0.000 0.313 71 F C -0.491 175.336 175.800 0.044 0.000 1.091 71 F CA -1.234 56.788 58.000 0.037 0.000 0.915 71 F CB 2.235 41.248 39.000 0.023 0.000 1.208 71 F HN -0.174 nan 8.300 nan 0.000 0.453 72 V N -0.513 119.546 119.914 0.241 0.000 2.914 72 V HA 1.009 5.132 4.120 0.004 0.000 0.314 72 V C -0.265 175.955 176.094 0.210 0.000 1.084 72 V CA -0.916 61.509 62.300 0.209 0.000 0.963 72 V CB 1.417 33.417 31.823 0.295 0.000 1.025 72 V HN 0.949 nan 8.190 nan 0.000 0.432 73 G N 1.554 110.474 108.800 0.199 0.000 2.356 73 G HA2 0.573 4.535 3.960 0.004 0.000 0.298 73 G HA3 0.573 4.535 3.960 0.004 0.000 0.298 73 G C -0.790 174.262 174.900 0.254 0.000 1.145 73 G CA -0.620 44.583 45.100 0.173 0.000 0.850 73 G HN 0.979 nan 8.290 nan 0.000 0.487 74 V N 3.500 123.512 119.914 0.163 0.000 2.394 74 V HA 0.358 4.481 4.120 0.004 0.000 0.282 74 V C -0.264 175.915 176.094 0.142 0.000 1.031 74 V CA -0.912 61.473 62.300 0.142 0.000 0.881 74 V CB 1.257 33.050 31.823 -0.050 0.000 0.982 74 V HN 0.693 nan 8.190 nan 0.000 0.451 75 N N 2.518 121.332 118.700 0.190 0.000 2.238 75 N HA 0.464 5.206 4.740 0.004 0.000 0.302 75 N C 0.905 176.564 175.510 0.249 0.000 1.072 75 N CA -0.070 53.115 53.050 0.225 0.000 0.792 75 N CB 2.390 41.084 38.487 0.345 0.000 1.425 75 N HN 0.622 nan 8.380 nan 0.000 0.478 76 A N 1.475 124.435 122.820 0.234 0.000 1.903 76 A HA -0.170 4.153 4.320 0.004 0.000 0.219 76 A C 1.954 179.820 177.584 0.470 0.000 1.191 76 A CA 1.915 54.155 52.037 0.338 0.000 0.638 76 A CB -0.451 18.739 19.000 0.318 0.000 0.823 76 A HN 0.591 nan 8.150 nan 0.000 0.451 77 S N -0.383 115.544 115.700 0.378 0.000 2.603 77 S HA -0.049 4.424 4.470 0.004 0.000 0.229 77 S C 1.166 176.061 174.600 0.491 0.000 0.972 77 S CA 0.590 58.992 58.200 0.338 0.000 0.935 77 S CB -0.516 62.882 63.200 0.329 0.000 0.769 77 S HN 0.525 nan 8.310 nan 0.000 0.536 78 D N 2.021 122.669 120.400 0.413 0.000 2.190 78 D HA -0.152 4.491 4.640 0.004 0.000 0.200 78 D C 1.737 178.266 176.300 0.382 0.000 0.992 78 D CA 1.212 55.360 54.000 0.248 0.000 0.854 78 D CB -0.262 40.641 40.800 0.173 0.000 0.936 78 D HN 0.659 nan 8.370 nan 0.000 0.462 79 I N -2.072 118.714 120.570 0.361 0.000 2.876 79 I HA -0.031 4.141 4.170 0.004 0.000 0.264 79 I C 1.517 177.785 176.117 0.252 0.000 1.204 79 I CA 0.595 62.086 61.300 0.318 0.000 1.485 79 I CB -0.095 38.015 38.000 0.183 0.000 1.103 79 I HN -0.247 nan 8.210 nan 0.000 0.446 80 N N 1.080 119.922 118.700 0.237 0.000 2.188 80 N HA -0.196 4.546 4.740 0.004 0.000 0.184 80 N C 1.756 177.516 175.510 0.418 0.000 1.018 80 N CA 1.482 54.664 53.050 0.220 0.000 0.858 80 N CB -0.517 38.006 38.487 0.060 0.000 0.989 80 N HN 0.490 nan 8.380 nan 0.000 0.426 81 Y N 2.105 122.618 120.300 0.355 0.000 2.163 81 Y HA -0.172 4.380 4.550 0.003 0.000 0.288 81 Y C 2.691 178.756 175.900 0.274 0.000 1.136 81 Y CA 1.697 59.940 58.100 0.239 0.000 1.147 81 Y CB -0.427 38.017 38.460 -0.027 0.000 0.987 81 Y HN 0.118 nan 8.280 nan 0.000 0.509 82 S N -0.288 115.610 115.700 0.331 0.000 2.423 82 S HA -0.129 4.343 4.470 0.004 0.000 0.231 82 S C 2.030 176.709 174.600 0.131 0.000 1.014 82 S CA 0.743 59.046 58.200 0.173 0.000 0.965 82 S CB -0.786 62.467 63.200 0.089 0.000 0.785 82 S HN 0.411 nan 8.310 nan 0.000 0.495 83 A N 0.949 123.865 122.820 0.159 0.000 2.206 83 A HA 0.509 4.831 4.320 0.004 0.000 0.211 83 A C 1.836 179.489 177.584 0.114 0.000 1.158 83 A CA 0.684 52.792 52.037 0.118 0.000 0.761 83 A CB -1.224 17.843 19.000 0.111 0.000 0.801 83 A HN 1.568 nan 8.150 nan 0.000 0.473 84 G N -0.830 108.052 108.800 0.137 0.000 2.136 84 G HA2 -0.288 3.675 3.960 0.004 0.000 0.242 84 G HA3 -0.288 3.675 3.960 0.004 0.000 0.242 84 G C 0.851 175.775 174.900 0.039 0.000 0.989 84 G CA 0.546 45.689 45.100 0.073 0.000 0.682 84 G HN 0.556 nan 8.290 nan 0.000 0.522 85 R N -1.229 119.332 120.500 0.102 0.000 2.276 85 R HA 0.178 4.521 4.340 0.004 0.000 0.203 85 R C 1.863 178.160 176.300 -0.004 0.000 1.017 85 R CA 0.994 57.119 56.100 0.041 0.000 1.010 85 R CB -0.130 30.176 30.300 0.010 0.000 0.900 85 R HN 0.601 nan 8.270 nan 0.000 0.469 86 Y N -0.407 119.855 120.300 -0.063 0.000 2.337 86 Y HA -0.019 4.534 4.550 0.005 0.000 0.293 86 Y C 0.620 176.467 175.900 -0.087 0.000 1.123 86 Y CA 0.361 58.436 58.100 -0.042 0.000 1.201 86 Y CB 0.565 39.065 38.460 0.067 0.000 1.011 86 Y HN -0.098 nan 8.280 nan 0.000 0.545 87 D N -1.504 118.899 120.400 0.006 0.000 2.411 87 D HA 0.181 4.823 4.640 0.004 0.000 0.239 87 D C -2.548 173.705 176.300 -0.078 0.000 1.307 87 D CA -1.699 52.269 54.000 -0.054 0.000 0.930 87 D CB 1.093 41.841 40.800 -0.085 0.000 1.395 87 D HN -0.113 nan 8.370 nan 0.000 0.536 88 P HA -0.083 nan 4.420 nan 0.000 0.231 88 P C 1.265 178.551 177.300 -0.023 0.000 1.158 88 P CA 0.779 63.863 63.100 -0.025 0.000 0.763 88 P CB 0.266 31.956 31.700 -0.015 0.000 0.805 89 S N -2.252 113.428 115.700 -0.034 0.000 2.496 89 S HA 0.022 4.494 4.470 0.004 0.000 0.224 89 S C 0.816 175.397 174.600 -0.030 0.000 0.996 89 S CA 0.021 58.206 58.200 -0.026 0.000 0.927 89 S CB -0.814 62.371 63.200 -0.026 0.000 0.774 89 S HN -0.119 nan 8.310 nan 0.000 0.524 90 V N 3.169 123.043 119.914 -0.067 0.000 2.432 90 V HA 0.287 4.410 4.120 0.004 0.000 0.271 90 V C 0.152 176.254 176.094 0.013 0.000 1.046 90 V CA -0.433 61.815 62.300 -0.087 0.000 0.945 90 V CB 0.828 32.497 31.823 -0.256 0.000 0.992 90 V HN 0.370 nan 8.190 nan 0.000 0.471 91 K N 5.955 126.401 120.400 0.077 0.000 2.098 91 K HA 0.449 4.771 4.320 0.004 0.000 0.261 91 K C -2.458 174.299 176.600 0.263 0.000 0.987 91 K CA -1.582 54.787 56.287 0.137 0.000 0.916 91 K CB 0.813 33.356 32.500 0.071 0.000 1.039 91 K HN 0.381 nan 8.250 nan 0.000 0.455 92 P HA 0.070 nan 4.420 nan 0.000 0.270 92 P C -2.417 174.902 177.300 0.032 0.000 1.223 92 P CA -0.895 62.215 63.100 0.017 0.000 0.785 92 P CB -0.162 31.449 31.700 -0.149 0.000 0.923 93 P HA 0.377 nan 4.420 nan 0.000 0.282 93 P C -1.241 176.089 177.300 0.049 0.000 1.249 93 P CA -0.142 62.906 63.100 -0.087 0.000 0.806 93 P CB 0.523 32.190 31.700 -0.055 0.000 0.984 94 F N -1.391 118.547 119.950 -0.020 0.000 2.668 94 F HA 0.518 5.047 4.527 0.003 0.000 0.309 94 F C -0.582 175.230 175.800 0.021 0.000 1.117 94 F CA -1.322 56.675 58.000 -0.005 0.000 0.951 94 F CB 0.413 39.399 39.000 -0.024 0.000 1.323 94 F HN 0.019 nan 8.300 nan 0.000 0.451 95 D N 1.375 121.945 120.400 0.282 0.000 2.371 95 D HA 0.558 5.200 4.640 0.004 0.000 0.242 95 D C -0.578 175.872 176.300 0.251 0.000 1.218 95 D CA 0.229 54.334 54.000 0.175 0.000 0.945 95 D CB 1.805 42.675 40.800 0.116 0.000 1.137 95 D HN 0.789 nan 8.370 nan 0.000 0.464 96 I N -1.898 118.706 120.570 0.057 0.000 3.093 96 I HA 0.533 4.705 4.170 0.004 0.000 0.308 96 I C -1.141 174.605 176.117 -0.618 0.000 1.303 96 I CA -0.133 61.081 61.300 -0.142 0.000 0.975 96 I CB 2.027 40.064 38.000 0.062 0.000 1.286 96 I HN 0.545 nan 8.210 nan 0.000 0.459 97 G N 3.863 111.879 108.800 -1.307 0.000 3.225 97 G HA2 -0.133 3.829 3.960 0.004 0.000 0.686 97 G HA3 -0.133 3.829 3.960 0.004 0.000 0.686 97 G C -0.884 173.411 174.900 -1.009 0.000 1.105 97 G CA -0.344 43.575 45.100 -1.969 0.000 0.831 97 G HN 0.510 nan 8.290 nan 0.000 0.578 98 F N 0.945 120.532 119.950 -0.606 0.000 2.746 98 F HA 0.325 4.855 4.527 0.003 0.000 0.297 98 F C 1.451 177.099 175.800 -0.253 0.000 1.113 98 F CA 0.810 58.581 58.000 -0.382 0.000 1.367 98 F CB 0.553 39.364 39.000 -0.315 0.000 1.111 98 F HN 0.855 nan 8.300 nan 0.000 0.590 99 E N -1.223 118.907 120.200 -0.117 0.000 2.388 99 E HA 0.635 4.988 4.350 0.004 0.000 0.280 99 E C -0.826 175.544 176.600 -0.383 0.000 1.019 99 E CA -1.127 55.108 56.400 -0.274 0.000 0.806 99 E CB 1.806 31.436 29.700 -0.115 0.000 1.246 99 E HN -0.026 nan 8.360 nan 0.000 0.443 100 G N 0.979 109.280 108.800 -0.832 0.000 2.677 100 G HA2 0.631 4.593 3.960 0.004 0.000 0.291 100 G HA3 0.631 4.593 3.960 0.004 0.000 0.291 100 G C -1.824 172.859 174.900 -0.362 0.000 1.435 100 G CA -0.811 43.982 45.100 -0.512 0.000 0.826 100 G HN 0.616 nan 8.290 nan 0.000 0.491 101 I N 0.155 120.738 120.570 0.021 0.000 2.722 101 I HA 0.801 4.973 4.170 0.004 0.000 0.295 101 I C 0.185 176.431 176.117 0.215 0.000 1.161 101 I CA -0.102 61.292 61.300 0.157 0.000 1.032 101 I CB 2.060 40.181 38.000 0.202 0.000 1.244 101 I HN 1.169 nan 8.210 nan 0.000 0.421 102 G N 5.148 114.077 108.800 0.215 0.000 2.393 102 G HA2 0.338 4.301 3.960 0.004 0.000 0.264 102 G HA3 0.338 4.301 3.960 0.004 0.000 0.264 102 G C -1.965 173.033 174.900 0.163 0.000 1.221 102 G CA -0.615 44.594 45.100 0.181 0.000 0.912 102 G HN 0.499 nan 8.290 nan 0.000 0.483 103 E N -0.407 119.875 120.200 0.137 0.000 2.191 103 E HA 0.554 4.906 4.350 0.004 0.000 0.274 103 E C -0.252 176.402 176.600 0.090 0.000 0.948 103 E CA -0.696 55.776 56.400 0.119 0.000 0.802 103 E CB 2.490 32.264 29.700 0.123 0.000 1.137 103 E HN 0.333 nan 8.360 nan 0.000 0.397 104 V N 3.540 123.503 119.914 0.081 0.000 2.450 104 V HA -0.019 4.103 4.120 0.004 0.000 0.281 104 V C 1.085 177.218 176.094 0.066 0.000 1.019 104 V CA 0.270 62.602 62.300 0.054 0.000 1.062 104 V CB 0.355 32.208 31.823 0.051 0.000 0.979 104 V HN 0.736 nan 8.190 nan 0.000 0.477 105 V N 2.099 122.055 119.914 0.070 0.000 3.621 105 V HA 0.749 4.871 4.120 0.004 0.000 0.263 105 V C 0.630 176.749 176.094 0.041 0.000 1.272 105 V CA 0.730 63.075 62.300 0.075 0.000 1.080 105 V CB 0.066 31.968 31.823 0.133 0.000 0.816 105 V HN 0.900 nan 8.190 nan 0.000 0.451 106 A N 0.841 123.676 122.820 0.025 0.000 2.612 106 A HA 0.895 5.217 4.320 0.004 0.000 0.293 106 A C -1.191 176.391 177.584 -0.004 0.000 1.075 106 A CA -0.289 51.750 52.037 0.004 0.000 0.680 106 A CB 1.941 20.931 19.000 -0.017 0.000 1.279 106 A HN 1.263 nan 8.150 nan 0.000 0.411 107 L N -1.201 120.020 121.223 -0.003 0.000 2.710 107 L HA 0.912 5.254 4.340 0.004 0.000 0.260 107 L C 0.071 176.940 176.870 -0.002 0.000 0.993 107 L CA -0.651 54.184 54.840 -0.008 0.000 0.877 107 L CB 1.306 43.369 42.059 0.007 0.000 1.461 107 L HN 1.163 nan 8.230 nan 0.000 0.413 108 G N 0.343 109.140 108.800 -0.005 0.000 2.572 108 G HA2 0.357 4.319 3.960 0.004 0.000 0.261 108 G HA3 0.357 4.319 3.960 0.004 0.000 0.261 108 G C 0.351 175.259 174.900 0.013 0.000 1.197 108 G CA -0.335 44.765 45.100 -0.000 0.000 0.870 108 G HN 0.724 nan 8.290 nan 0.000 0.548 109 L N 0.931 122.161 121.223 0.011 0.000 2.046 109 L HA -0.079 4.263 4.340 0.004 0.000 0.208 109 L C 2.911 179.795 176.870 0.023 0.000 1.077 109 L CA 2.369 57.218 54.840 0.016 0.000 0.747 109 L CB -0.585 41.480 42.059 0.010 0.000 0.896 109 L HN 0.478 nan 8.230 nan 0.000 0.432 110 S N -0.482 115.231 115.700 0.021 0.000 2.383 110 S HA -0.099 4.374 4.470 0.004 0.000 0.227 110 S C 2.072 176.701 174.600 0.048 0.000 1.026 110 S CA 0.954 59.171 58.200 0.028 0.000 0.981 110 S CB -0.498 62.715 63.200 0.021 0.000 0.818 110 S HN 0.641 nan 8.310 nan 0.000 0.472 111 A N 1.732 124.585 122.820 0.055 0.000 1.972 111 A HA -0.093 4.229 4.320 0.004 0.000 0.219 111 A C 2.249 179.921 177.584 0.146 0.000 1.169 111 A CA 1.809 53.908 52.037 0.103 0.000 0.635 111 A CB -0.851 18.182 19.000 0.054 0.000 0.810 111 A HN 0.612 nan 8.150 nan 0.000 0.446 112 S N -0.184 115.571 115.700 0.091 0.000 2.547 112 S HA 0.181 4.653 4.470 0.004 0.000 0.235 112 S C 1.774 176.409 174.600 0.058 0.000 0.980 112 S CA 1.012 59.261 58.200 0.083 0.000 0.941 112 S CB -0.416 62.815 63.200 0.052 0.000 0.763 112 S HN 0.807 nan 8.310 nan 0.000 0.532 113 A N 1.853 124.702 122.820 0.048 0.000 1.969 113 A HA 0.127 4.449 4.320 0.004 0.000 0.218 113 A C 2.405 179.983 177.584 -0.011 0.000 1.169 113 A CA 0.910 52.958 52.037 0.018 0.000 0.635 113 A CB -0.253 18.757 19.000 0.017 0.000 0.810 113 A HN 0.595 nan 8.150 nan 0.000 0.445 114 R N -3.193 117.299 120.500 -0.013 0.000 2.287 114 R HA 0.254 4.596 4.340 0.004 0.000 0.197 114 R C -0.532 175.553 176.300 -0.358 0.000 0.900 114 R CA 0.083 56.076 56.100 -0.180 0.000 1.052 114 R CB 0.345 30.516 30.300 -0.215 0.000 1.117 114 R HN 0.525 nan 8.270 nan 0.000 0.568 115 Y N 0.063 120.369 120.300 0.010 0.000 2.587 115 Y HA 0.373 4.925 4.550 0.004 0.000 0.337 115 Y C 0.388 176.296 175.900 0.015 0.000 1.065 115 Y CA -0.733 57.376 58.100 0.014 0.000 1.126 115 Y CB 2.082 40.552 38.460 0.016 0.000 1.279 115 Y HN -0.146 nan 8.280 nan 0.000 0.489 116 T N -2.372 112.299 114.554 0.195 0.000 2.900 116 T HA 0.551 4.904 4.350 0.004 0.000 0.303 116 T C -1.165 173.600 174.700 0.109 0.000 1.142 116 T CA -0.982 61.187 62.100 0.115 0.000 1.007 116 T CB 0.923 69.833 68.868 0.070 0.000 1.156 116 T HN 0.363 nan 8.240 nan 0.000 0.490 117 V N 2.147 122.107 119.914 0.078 0.000 2.617 117 V HA 0.412 4.534 4.120 0.004 0.000 0.304 117 V C 1.792 177.929 176.094 0.071 0.000 1.040 117 V CA 1.748 64.088 62.300 0.067 0.000 1.149 117 V CB 0.043 31.895 31.823 0.049 0.000 0.914 117 V HN 1.608 nan 8.190 nan 0.000 0.487 118 G N 3.238 112.084 108.800 0.077 0.000 2.194 118 G HA2 -0.248 3.715 3.960 0.004 0.000 0.236 118 G HA3 -0.248 3.715 3.960 0.004 0.000 0.236 118 G C 0.289 175.244 174.900 0.093 0.000 0.987 118 G CA 0.322 45.470 45.100 0.080 0.000 0.635 118 G HN 0.789 nan 8.290 nan 0.000 0.520 119 Q N 0.865 120.730 119.800 0.108 0.000 2.352 119 Q HA 0.629 4.971 4.340 0.004 0.000 0.260 119 Q C 0.572 176.654 176.000 0.137 0.000 0.976 119 Q CA 0.181 56.060 55.803 0.127 0.000 0.881 119 Q CB 0.787 29.629 28.738 0.173 0.000 1.235 119 Q HN 0.934 nan 8.270 nan 0.000 0.419 120 A N 3.551 126.452 122.820 0.135 0.000 2.362 120 A HA 0.498 4.820 4.320 0.004 0.000 0.276 120 A C -0.556 177.124 177.584 0.161 0.000 1.153 120 A CA -0.329 51.796 52.037 0.147 0.000 0.813 120 A CB 0.143 19.230 19.000 0.145 0.000 1.081 120 A HN 0.654 nan 8.150 nan 0.000 0.507 121 V N -0.685 119.330 119.914 0.168 0.000 3.049 121 V HA 0.978 5.100 4.120 0.004 0.000 0.309 121 V C -0.196 176.019 176.094 0.202 0.000 1.148 121 V CA -0.299 62.106 62.300 0.176 0.000 0.990 121 V CB 1.293 33.188 31.823 0.119 0.000 1.039 121 V HN 1.790 nan 8.190 nan 0.000 0.430 122 A N 2.873 125.810 122.820 0.195 0.000 2.423 122 A HA 1.094 5.416 4.320 0.004 0.000 0.304 122 A C -1.162 176.555 177.584 0.222 0.000 1.104 122 A CA -0.580 51.557 52.037 0.168 0.000 0.757 122 A CB 1.995 21.059 19.000 0.107 0.000 1.313 122 A HN 2.316 nan 8.150 nan 0.000 0.423 123 Y N -1.894 118.443 120.300 0.062 0.000 2.592 123 Y HA 0.678 5.230 4.550 0.004 0.000 0.334 123 Y C -1.050 174.866 175.900 0.026 0.000 1.136 123 Y CA -1.197 56.920 58.100 0.027 0.000 1.042 123 Y CB 1.566 40.017 38.460 -0.014 0.000 1.325 123 Y HN 0.700 nan 8.280 nan 0.000 0.457 124 M N 3.723 123.375 119.600 0.087 0.000 2.023 124 M HA 0.876 5.359 4.480 0.004 0.000 0.325 124 M C -1.612 174.740 176.300 0.088 0.000 0.963 124 M CA -0.332 54.978 55.300 0.017 0.000 0.928 124 M CB 0.655 33.222 32.600 -0.054 0.000 1.429 124 M HN 1.064 nan 8.290 nan 0.000 0.404 125 A N 5.438 128.379 122.820 0.201 0.000 2.605 125 A HA 0.884 5.206 4.320 0.004 0.000 0.294 125 A C -3.195 174.461 177.584 0.120 0.000 1.062 125 A CA -1.117 51.008 52.037 0.147 0.000 0.682 125 A CB 1.378 20.459 19.000 0.134 0.000 1.278 125 A HN 0.535 nan 8.150 nan 0.000 0.410 126 P HA 0.459 nan 4.420 nan 0.000 0.275 126 P C 0.789 178.070 177.300 -0.032 0.000 1.228 126 P CA 1.540 64.609 63.100 -0.052 0.000 0.786 126 P CB 0.913 32.606 31.700 -0.012 0.000 0.927 127 G N 1.383 110.116 108.800 -0.111 0.000 2.130 127 G HA2 -0.256 3.706 3.960 0.004 0.000 0.216 127 G HA3 -0.256 3.706 3.960 0.004 0.000 0.216 127 G C 0.934 175.844 174.900 0.017 0.000 0.999 127 G CA 0.366 45.445 45.100 -0.035 0.000 0.686 127 G HN 0.643 nan 8.290 nan 0.000 0.515 128 S N -0.780 114.905 115.700 -0.024 0.000 2.481 128 S HA 0.181 4.653 4.470 0.004 0.000 0.231 128 S C 1.038 175.764 174.600 0.210 0.000 0.996 128 S CA 0.520 58.798 58.200 0.129 0.000 0.942 128 S CB -0.157 63.071 63.200 0.047 0.000 0.768 128 S HN 0.413 nan 8.310 nan 0.000 0.520 129 F N 3.428 123.381 119.950 0.005 0.000 2.661 129 F HA 0.733 5.262 4.527 0.003 0.000 0.356 129 F C 0.735 176.539 175.800 0.007 0.000 1.244 129 F CA -1.405 56.589 58.000 -0.011 0.000 1.290 129 F CB -1.087 37.892 39.000 -0.037 0.000 1.677 129 F HN 0.349 nan 8.300 nan 0.000 0.649 130 A N 1.003 123.941 122.820 0.196 0.000 2.605 130 A HA 0.471 4.793 4.320 0.004 0.000 0.294 130 A C 0.794 178.417 177.584 0.066 0.000 1.062 130 A CA -0.675 51.436 52.037 0.123 0.000 0.682 130 A CB 0.927 20.000 19.000 0.121 0.000 1.278 130 A HN 0.368 nan 8.150 nan 0.000 0.410 131 E N -0.516 119.707 120.200 0.039 0.000 2.150 131 E HA -0.076 4.276 4.350 0.004 0.000 0.193 131 E C -0.757 175.607 176.600 -0.393 0.000 0.985 131 E CA 1.532 57.850 56.400 -0.136 0.000 0.814 131 E CB -0.026 29.643 29.700 -0.052 0.000 0.752 131 E HN 0.579 nan 8.360 nan 0.000 0.466 132 Y N -0.954 119.349 120.300 0.004 0.000 2.457 132 Y HA 0.337 4.889 4.550 0.004 0.000 0.343 132 Y C -0.390 175.506 175.900 -0.008 0.000 0.994 132 Y CA -0.874 57.219 58.100 -0.012 0.000 1.031 132 Y CB 2.548 40.987 38.460 -0.036 0.000 1.246 132 Y HN -0.339 nan 8.280 nan 0.000 0.449 133 T N 2.408 117.023 114.554 0.100 0.000 2.921 133 T HA 0.410 4.763 4.350 0.004 0.000 0.297 133 T C -1.006 173.632 174.700 -0.104 0.000 1.013 133 T CA -0.699 61.398 62.100 -0.005 0.000 0.990 133 T CB 1.503 70.356 68.868 -0.025 0.000 1.023 133 T HN 0.294 nan 8.240 nan 0.000 0.447 134 V N 3.882 123.736 119.914 -0.099 0.000 2.455 134 V HA 0.421 4.543 4.120 0.004 0.000 0.273 134 V C -0.155 175.812 176.094 -0.212 0.000 1.045 134 V CA -0.298 61.924 62.300 -0.131 0.000 0.976 134 V CB 1.080 32.857 31.823 -0.078 0.000 0.993 134 V HN 0.694 nan 8.190 nan 0.000 0.475 135 V N 7.483 127.236 119.914 -0.268 0.000 2.525 135 V HA 0.369 4.491 4.120 0.004 0.000 0.299 135 V C -2.505 173.462 176.094 -0.213 0.000 1.034 135 V CA -2.129 59.979 62.300 -0.319 0.000 0.863 135 V CB 2.115 33.594 31.823 -0.574 0.000 0.999 135 V HN 0.694 nan 8.190 nan 0.000 0.423 136 P HA 0.109 nan 4.420 nan 0.000 0.264 136 P C 0.748 177.978 177.300 -0.117 0.000 1.193 136 P CA 0.157 63.194 63.100 -0.104 0.000 0.763 136 P CB 0.913 32.573 31.700 -0.066 0.000 0.810 137 A N 3.691 126.444 122.820 -0.111 0.000 1.986 137 A HA -0.218 4.105 4.320 0.004 0.000 0.220 137 A C 2.142 179.748 177.584 0.037 0.000 1.171 137 A CA 2.281 54.244 52.037 -0.124 0.000 0.640 137 A CB -1.601 17.401 19.000 0.002 0.000 0.811 137 A HN 0.602 nan 8.150 nan 0.000 0.451 138 S N 0.300 116.021 115.700 0.036 0.000 2.442 138 S HA -0.123 4.349 4.470 0.004 0.000 0.236 138 S C 1.610 176.234 174.600 0.040 0.000 1.007 138 S CA 1.326 59.559 58.200 0.054 0.000 0.965 138 S CB -0.754 62.461 63.200 0.025 0.000 0.773 138 S HN 0.976 nan 8.310 nan 0.000 0.504 139 I N -1.580 118.991 120.570 0.003 0.000 4.057 139 I HA 0.564 4.736 4.170 0.004 0.000 0.334 139 I C 0.832 176.964 176.117 0.025 0.000 1.308 139 I CA -0.582 60.710 61.300 -0.013 0.000 1.125 139 I CB -0.119 37.845 38.000 -0.059 0.000 1.034 139 I HN 0.232 nan 8.210 nan 0.000 0.401 140 A N 1.501 124.338 122.820 0.028 0.000 2.425 140 A HA 0.505 4.827 4.320 0.004 0.000 0.242 140 A C 0.176 177.865 177.584 0.175 0.000 1.077 140 A CA 0.317 52.392 52.037 0.063 0.000 0.781 140 A CB -0.015 18.894 19.000 -0.152 0.000 1.020 140 A HN 0.376 nan 8.150 nan 0.000 0.494 141 T N 4.396 119.063 114.554 0.188 0.000 2.772 141 T HA 0.509 4.861 4.350 0.004 0.000 0.288 141 T C -2.689 172.122 174.700 0.184 0.000 0.994 141 T CA -0.837 61.372 62.100 0.181 0.000 0.951 141 T CB 1.145 70.105 68.868 0.152 0.000 0.933 141 T HN 0.447 nan 8.240 nan 0.000 0.447 142 P HA 0.239 nan 4.420 nan 0.000 0.268 142 P C -0.606 176.715 177.300 0.035 0.000 1.205 142 P CA -0.379 62.815 63.100 0.156 0.000 0.771 142 P CB 0.476 32.223 31.700 0.078 0.000 0.858 143 V N 0.776 120.698 119.914 0.013 0.000 3.001 143 V HA 0.538 4.660 4.120 0.004 0.000 0.314 143 V C -1.988 174.042 176.094 -0.107 0.000 1.099 143 V CA -2.153 60.065 62.300 -0.136 0.000 0.989 143 V CB 1.545 33.295 31.823 -0.121 0.000 1.040 143 V HN 0.241 nan 8.190 nan 0.000 0.434 144 P HA 0.066 nan 4.420 nan 0.000 0.219 144 P C 0.485 177.832 177.300 0.078 0.000 1.150 144 P CA 1.573 64.636 63.100 -0.062 0.000 0.814 144 P CB 0.118 31.769 31.700 -0.082 0.000 0.787 145 S N -3.070 112.749 115.700 0.198 0.000 2.636 145 S HA 0.348 4.820 4.470 0.004 0.000 0.268 145 S C -0.974 173.821 174.600 0.326 0.000 1.159 145 S CA -0.876 57.468 58.200 0.241 0.000 0.815 145 S CB 1.093 64.426 63.200 0.221 0.000 1.130 145 S HN -0.246 nan 8.310 nan 0.000 0.471 146 V N 1.923 121.985 119.914 0.247 0.000 2.313 146 V HA 0.410 4.532 4.120 0.004 0.000 0.252 146 V C -0.114 176.124 176.094 0.238 0.000 1.112 146 V CA 0.009 62.472 62.300 0.273 0.000 0.984 146 V CB -0.625 31.340 31.823 0.237 0.000 1.157 146 V HN 0.667 nan 8.190 nan 0.000 0.493 147 K N 6.130 126.598 120.400 0.113 0.000 2.371 147 K HA 0.455 4.777 4.320 0.004 0.000 0.251 147 K C -1.878 174.490 176.600 -0.388 0.000 0.934 147 K CA -1.865 54.287 56.287 -0.226 0.000 0.798 147 K CB 2.790 34.959 32.500 -0.552 0.000 1.204 147 K HN 0.099 nan 8.250 nan 0.000 0.427 148 P HA -0.132 nan 4.420 nan 0.000 0.220 148 P C 0.330 177.422 177.300 -0.346 0.000 1.148 148 P CA 1.221 63.898 63.100 -0.705 0.000 0.803 148 P CB 0.432 31.529 31.700 -1.004 0.000 0.782 149 E N -0.566 119.410 120.200 -0.372 0.000 2.130 149 E HA -0.199 4.153 4.350 0.004 0.000 0.196 149 E C 1.914 178.455 176.600 -0.099 0.000 0.998 149 E CA 1.382 57.639 56.400 -0.238 0.000 0.806 149 E CB -1.040 28.472 29.700 -0.313 0.000 0.738 149 E HN 0.363 nan 8.360 nan 0.000 0.459 150 Y N -0.098 120.181 120.300 -0.035 0.000 2.242 150 Y HA -0.045 4.507 4.550 0.004 0.000 0.291 150 Y C 2.159 178.044 175.900 -0.024 0.000 1.137 150 Y CA 0.465 58.552 58.100 -0.021 0.000 1.181 150 Y CB -0.838 37.621 38.460 -0.002 0.000 0.989 150 Y HN 0.072 nan 8.280 nan 0.000 0.527 151 L N 0.145 121.431 121.223 0.104 0.000 2.131 151 L HA -0.202 4.140 4.340 0.004 0.000 0.210 151 L C 2.486 179.387 176.870 0.052 0.000 1.092 151 L CA 2.120 56.995 54.840 0.058 0.000 0.759 151 L CB -0.678 41.405 42.059 0.040 0.000 0.903 151 L HN 0.418 nan 8.230 nan 0.000 0.435 152 T N -2.223 112.373 114.554 0.071 0.000 2.849 152 T HA -0.219 4.133 4.350 0.004 0.000 0.270 152 T C 1.762 176.493 174.700 0.051 0.000 1.066 152 T CA 1.646 63.836 62.100 0.150 0.000 1.130 152 T CB -0.731 68.315 68.868 0.297 0.000 0.864 152 T HN 0.467 nan 8.240 nan 0.000 0.481 153 L N -0.104 121.081 121.223 -0.063 0.000 2.240 153 L HA 0.173 4.515 4.340 0.004 0.000 0.211 153 L C 2.682 179.440 176.870 -0.186 0.000 1.106 153 L CA 0.554 55.238 54.840 -0.260 0.000 0.793 153 L CB -0.637 41.297 42.059 -0.209 0.000 0.927 153 L HN 0.240 nan 8.230 nan 0.000 0.446 154 L N -0.907 120.285 121.223 -0.052 0.000 2.046 154 L HA -0.168 4.174 4.340 0.004 0.000 0.208 154 L C 2.182 179.101 176.870 0.080 0.000 1.077 154 L CA 1.048 55.908 54.840 0.034 0.000 0.747 154 L CB -0.371 41.722 42.059 0.058 0.000 0.896 154 L HN 0.073 nan 8.230 nan 0.000 0.432 155 V N -2.760 117.181 119.914 0.046 0.000 2.854 155 V HA 0.005 4.127 4.120 0.004 0.000 0.236 155 V C 2.239 178.369 176.094 0.060 0.000 1.157 155 V CA 0.972 63.310 62.300 0.062 0.000 1.187 155 V CB 0.754 32.604 31.823 0.045 0.000 0.949 155 V HN 0.187 nan 8.190 nan 0.000 0.488 156 S N 1.161 116.908 115.700 0.079 0.000 2.355 156 S HA -0.083 4.390 4.470 0.004 0.000 0.222 156 S C 2.003 176.644 174.600 0.069 0.000 1.031 156 S CA 1.601 59.901 58.200 0.167 0.000 0.993 156 S CB -0.613 62.771 63.200 0.307 0.000 0.859 156 S HN 0.652 nan 8.310 nan 0.000 0.453 157 G N 1.778 110.388 108.800 -0.316 0.000 2.404 157 G HA2 -0.207 3.755 3.960 0.004 0.000 0.215 157 G HA3 -0.207 3.755 3.960 0.004 0.000 0.215 157 G C 1.679 176.391 174.900 -0.313 0.000 1.174 157 G CA 1.634 46.276 45.100 -0.763 0.000 0.780 157 G HN 0.616 nan 8.290 nan 0.000 0.537 158 T N -1.307 113.097 114.554 -0.249 0.000 2.788 158 T HA -0.119 4.233 4.350 0.004 0.000 0.268 158 T C 2.303 177.009 174.700 0.010 0.000 1.044 158 T CA 2.095 64.080 62.100 -0.192 0.000 1.139 158 T CB -0.839 67.828 68.868 -0.334 0.000 0.867 158 T HN 0.156 nan 8.240 nan 0.000 0.454 159 T N 2.186 116.788 114.554 0.081 0.000 2.684 159 T HA 0.042 4.395 4.350 0.004 0.000 0.267 159 T C 2.473 177.201 174.700 0.045 0.000 1.036 159 T CA 1.461 63.663 62.100 0.170 0.000 1.148 159 T CB -0.863 68.147 68.868 0.235 0.000 0.863 159 T HN 0.617 nan 8.240 nan 0.000 0.436 160 A N 0.174 123.061 122.820 0.111 0.000 1.873 160 A HA -0.074 4.248 4.320 0.004 0.000 0.215 160 A C 2.094 179.653 177.584 -0.042 0.000 1.186 160 A CA 1.519 53.584 52.037 0.045 0.000 0.616 160 A CB -1.071 17.911 19.000 -0.029 0.000 0.823 160 A HN 0.611 nan 8.150 nan 0.000 0.442 161 Y N 0.313 120.523 120.300 -0.150 0.000 2.114 161 Y HA -0.205 4.347 4.550 0.004 0.000 0.284 161 Y C 2.124 177.937 175.900 -0.145 0.000 1.143 161 Y CA 2.137 60.147 58.100 -0.151 0.000 1.135 161 Y CB -0.182 38.176 38.460 -0.171 0.000 0.980 161 Y HN 0.264 nan 8.280 nan 0.000 0.499 162 I N -0.334 120.320 120.570 0.140 0.000 2.202 162 I HA -0.300 3.872 4.170 0.004 0.000 0.242 162 I C 2.661 178.610 176.117 -0.280 0.000 1.091 162 I CA 1.399 62.732 61.300 0.055 0.000 1.368 162 I CB -0.649 37.461 38.000 0.183 0.000 1.058 162 I HN 0.320 nan 8.210 nan 0.000 0.410 163 S N 1.568 116.840 115.700 -0.712 0.000 2.359 163 S HA -0.177 4.295 4.470 0.004 0.000 0.224 163 S C 2.018 176.396 174.600 -0.370 0.000 1.035 163 S CA 1.161 58.776 58.200 -0.974 0.000 1.018 163 S CB -0.992 61.431 63.200 -1.296 0.000 0.876 163 S HN 0.395 nan 8.310 nan 0.000 0.448 164 L N 1.249 122.332 121.223 -0.233 0.000 2.109 164 L HA 0.018 4.360 4.340 0.004 0.000 0.207 164 L C 2.923 179.698 176.870 -0.157 0.000 1.086 164 L CA 1.568 56.317 54.840 -0.152 0.000 0.760 164 L CB -0.433 41.531 42.059 -0.158 0.000 0.910 164 L HN 0.377 nan 8.230 nan 0.000 0.437 165 K N -0.061 120.221 120.400 -0.196 0.000 2.025 165 K HA -0.165 4.157 4.320 0.004 0.000 0.207 165 K C 1.982 178.547 176.600 -0.059 0.000 1.049 165 K CA 1.221 57.418 56.287 -0.151 0.000 0.933 165 K CB 0.190 32.585 32.500 -0.176 0.000 0.714 165 K HN 0.159 nan 8.250 nan 0.000 0.438 166 E N 0.180 120.352 120.200 -0.047 0.000 2.170 166 E HA -0.043 4.309 4.350 0.004 0.000 0.191 166 E C 1.791 178.411 176.600 0.034 0.000 0.981 166 E CA 0.833 57.251 56.400 0.030 0.000 0.830 166 E CB 0.317 30.061 29.700 0.074 0.000 0.775 166 E HN 0.382 nan 8.360 nan 0.000 0.470 167 L N -1.212 120.000 121.223 -0.020 0.000 2.840 167 L HA 0.293 4.635 4.340 0.004 0.000 0.249 167 L C 2.027 178.898 176.870 0.002 0.000 1.119 167 L CA 0.402 55.251 54.840 0.016 0.000 0.930 167 L CB 0.343 42.415 42.059 0.021 0.000 1.295 167 L HN 0.042 nan 8.230 nan 0.000 0.534 168 G N -0.193 108.591 108.800 -0.027 0.000 2.494 168 G HA2 0.089 4.051 3.960 0.004 0.000 0.216 168 G HA3 0.089 4.051 3.960 0.004 0.000 0.216 168 G C 1.300 176.192 174.900 -0.015 0.000 1.140 168 G CA 0.612 45.698 45.100 -0.023 0.000 0.801 168 G HN 0.423 nan 8.290 nan 0.000 0.536 169 G N 0.128 108.920 108.800 -0.014 0.000 2.305 169 G HA2 -0.270 3.692 3.960 0.004 0.000 0.287 169 G HA3 -0.270 3.692 3.960 0.004 0.000 0.287 169 G C 0.342 175.232 174.900 -0.016 0.000 1.036 169 G CA 0.330 45.425 45.100 -0.008 0.000 0.887 169 G HN 0.511 nan 8.290 nan 0.000 0.505 170 L N 0.196 121.400 121.223 -0.031 0.000 2.461 170 L HA 0.556 4.898 4.340 0.004 0.000 0.272 170 L C 1.003 177.857 176.870 -0.026 0.000 1.197 170 L CA 0.614 55.433 54.840 -0.034 0.000 0.836 170 L CB 1.038 43.063 42.059 -0.056 0.000 1.105 170 L HN 0.672 nan 8.230 nan 0.000 0.477 171 S N -0.019 115.669 115.700 -0.020 0.000 2.615 171 S HA 0.208 4.680 4.470 0.004 0.000 0.268 171 S C -1.020 173.575 174.600 -0.008 0.000 1.146 171 S CA -1.135 57.057 58.200 -0.013 0.000 0.818 171 S CB 1.431 64.626 63.200 -0.008 0.000 1.111 171 S HN 0.645 nan 8.310 nan 0.000 0.465 172 E N -0.039 120.158 120.200 -0.004 0.000 2.465 172 E HA 0.393 4.745 4.350 0.004 0.000 0.260 172 E C 1.348 177.953 176.600 0.009 0.000 0.980 172 E CA 1.125 57.526 56.400 0.002 0.000 0.927 172 E CB -0.343 29.358 29.700 0.002 0.000 0.934 172 E HN 1.646 nan 8.360 nan 0.000 0.459 173 G N 3.925 112.737 108.800 0.020 0.000 2.199 173 G HA2 -0.249 3.713 3.960 0.004 0.000 0.254 173 G HA3 -0.249 3.713 3.960 0.004 0.000 0.254 173 G C 0.074 174.991 174.900 0.029 0.000 0.982 173 G CA 0.172 45.290 45.100 0.029 0.000 0.632 173 G HN 0.497 nan 8.290 nan 0.000 0.529 174 K N 0.860 121.272 120.400 0.020 0.000 2.414 174 K HA 0.276 4.599 4.320 0.004 0.000 0.272 174 K C 0.503 177.123 176.600 0.034 0.000 0.993 174 K CA 0.321 56.617 56.287 0.015 0.000 0.964 174 K CB 0.572 33.073 32.500 0.001 0.000 0.925 174 K HN 0.389 nan 8.250 nan 0.000 0.487 175 K N 1.468 121.881 120.400 0.021 0.000 2.240 175 K HA 0.341 4.663 4.320 0.004 0.000 0.271 175 K C -0.683 175.903 176.600 -0.023 0.000 1.018 175 K CA -0.617 55.685 56.287 0.024 0.000 0.874 175 K CB 1.472 33.967 32.500 -0.007 0.000 1.098 175 K HN 0.154 nan 8.250 nan 0.000 0.458 176 V N 4.347 124.243 119.914 -0.029 0.000 2.487 176 V HA 0.306 4.428 4.120 0.004 0.000 0.298 176 V C -0.924 175.124 176.094 -0.076 0.000 1.028 176 V CA -1.026 61.246 62.300 -0.047 0.000 0.860 176 V CB 1.550 33.346 31.823 -0.046 0.000 0.991 176 V HN 0.546 nan 8.190 nan 0.000 0.427 177 L N 6.818 128.002 121.223 -0.064 0.000 2.272 177 L HA 0.721 5.063 4.340 0.004 0.000 0.289 177 L C -0.562 176.310 176.870 0.004 0.000 1.032 177 L CA 0.122 54.925 54.840 -0.063 0.000 0.810 177 L CB 1.579 43.592 42.059 -0.077 0.000 1.205 177 L HN 0.444 nan 8.230 nan 0.000 0.422 178 V N 4.077 123.996 119.914 0.008 0.000 2.448 178 V HA 0.580 4.702 4.120 0.004 0.000 0.295 178 V C 0.355 176.495 176.094 0.077 0.000 1.025 178 V CA -0.305 62.038 62.300 0.072 0.000 0.859 178 V CB 1.671 33.491 31.823 -0.004 0.000 0.988 178 V HN 0.911 nan 8.190 nan 0.000 0.431 179 T N 1.407 116.032 114.554 0.118 0.000 2.927 179 T HA 0.654 5.006 4.350 0.004 0.000 0.281 179 T C 0.704 175.466 174.700 0.104 0.000 0.998 179 T CA 0.040 62.188 62.100 0.079 0.000 1.019 179 T CB 1.596 70.486 68.868 0.037 0.000 1.061 179 T HN 2.100 nan 8.240 nan 0.000 0.518 180 A N -0.043 122.825 122.820 0.080 0.000 2.596 180 A HA -0.066 4.256 4.320 0.004 0.000 0.300 180 A C 1.649 179.288 177.584 0.092 0.000 1.495 180 A CA 0.957 53.044 52.037 0.084 0.000 0.769 180 A CB -2.093 16.942 19.000 0.060 0.000 1.047 180 A HN 1.861 nan 8.150 nan 0.000 0.436 181 A N -0.763 122.110 122.820 0.088 0.000 2.066 181 A HA 0.360 4.683 4.320 0.004 0.000 0.218 181 A C 2.042 179.676 177.584 0.083 0.000 1.157 181 A CA 1.753 53.826 52.037 0.061 0.000 0.670 181 A CB -0.350 18.669 19.000 0.032 0.000 0.804 181 A HN 2.172 nan 8.150 nan 0.000 0.453 182 A N -0.508 122.383 122.820 0.119 0.000 2.379 182 A HA 0.527 4.849 4.320 0.004 0.000 0.236 182 A C 1.183 178.802 177.584 0.058 0.000 1.272 182 A CA 0.524 52.677 52.037 0.193 0.000 0.886 182 A CB -0.678 18.434 19.000 0.187 0.000 0.962 182 A HN 0.587 nan 8.150 nan 0.000 0.504 183 G N -1.657 107.169 108.800 0.043 0.000 2.531 183 G HA2 0.428 4.390 3.960 0.004 0.000 0.281 183 G HA3 0.428 4.390 3.960 0.004 0.000 0.281 183 G C 1.075 175.983 174.900 0.014 0.000 1.382 183 G CA 0.083 45.190 45.100 0.011 0.000 1.045 183 G HN 0.338 nan 8.290 nan 0.000 0.533 184 G N -1.417 107.408 108.800 0.043 0.000 2.459 184 G HA2 -0.183 3.779 3.960 0.004 0.000 0.217 184 G HA3 -0.183 3.779 3.960 0.004 0.000 0.217 184 G C 1.685 176.682 174.900 0.163 0.000 1.183 184 G CA 2.005 47.157 45.100 0.085 0.000 0.776 184 G HN 0.724 nan 8.290 nan 0.000 0.552 185 T N -0.050 114.627 114.554 0.205 0.000 3.009 185 T HA 0.152 4.504 4.350 0.004 0.000 0.258 185 T C 2.469 177.277 174.700 0.180 0.000 1.063 185 T CA 1.564 63.845 62.100 0.301 0.000 1.139 185 T CB -0.608 68.456 68.868 0.326 0.000 0.890 185 T HN 0.271 nan 8.240 nan 0.000 0.471 186 G N 1.489 110.361 108.800 0.121 0.000 2.469 186 G HA2 -0.307 3.655 3.960 0.004 0.000 0.219 186 G HA3 -0.307 3.655 3.960 0.004 0.000 0.219 186 G C 1.501 176.350 174.900 -0.085 0.000 1.150 186 G CA 1.269 46.386 45.100 0.030 0.000 0.763 186 G HN 0.754 nan 8.290 nan 0.000 0.561 187 Q N -0.919 118.807 119.800 -0.122 0.000 2.181 187 Q HA -0.081 4.261 4.340 0.004 0.000 0.205 187 Q C 2.126 177.905 176.000 -0.367 0.000 0.980 187 Q CA 1.433 57.086 55.803 -0.249 0.000 0.862 187 Q CB -0.481 28.083 28.738 -0.291 0.000 0.905 187 Q HN 0.447 nan 8.270 nan 0.000 0.429 188 F N 1.175 121.078 119.950 -0.078 0.000 2.270 188 F HA 0.223 4.752 4.527 0.003 0.000 0.295 188 F C 2.621 178.285 175.800 -0.227 0.000 1.087 188 F CA 0.571 58.499 58.000 -0.119 0.000 1.365 188 F CB -0.713 38.242 39.000 -0.074 0.000 1.056 188 F HN 0.181 nan 8.300 nan 0.000 0.506 189 A N 0.001 122.689 122.820 -0.219 0.000 1.908 189 A HA -0.220 4.102 4.320 0.004 0.000 0.218 189 A C 2.318 179.714 177.584 -0.313 0.000 1.181 189 A CA 1.712 53.435 52.037 -0.523 0.000 0.627 189 A CB -0.783 17.458 19.000 -1.265 0.000 0.818 189 A HN 0.334 nan 8.150 nan 0.000 0.445 190 M N -1.055 118.402 119.600 -0.239 0.000 2.084 190 M HA -0.255 4.228 4.480 0.004 0.000 0.259 190 M C 2.581 178.783 176.300 -0.162 0.000 1.072 190 M CA 2.104 57.292 55.300 -0.187 0.000 1.107 190 M CB -0.422 32.067 32.600 -0.185 0.000 1.299 190 M HN 0.525 nan 8.290 nan 0.000 0.413 191 Q N -0.050 119.663 119.800 -0.146 0.000 2.084 191 Q HA -0.158 4.184 4.340 0.004 0.000 0.202 191 Q C 2.007 177.955 176.000 -0.086 0.000 0.978 191 Q CA 1.314 57.051 55.803 -0.110 0.000 0.844 191 Q CB -0.223 28.468 28.738 -0.079 0.000 0.898 191 Q HN 0.532 nan 8.270 nan 0.000 0.426 192 L N 0.071 121.245 121.223 -0.082 0.000 2.083 192 L HA -0.177 4.165 4.340 0.004 0.000 0.209 192 L C 2.439 179.231 176.870 -0.129 0.000 1.083 192 L CA 0.858 55.632 54.840 -0.110 0.000 0.752 192 L CB -0.358 41.618 42.059 -0.139 0.000 0.899 192 L HN 0.136 nan 8.230 nan 0.000 0.433 193 S N -0.447 115.171 115.700 -0.138 0.000 2.382 193 S HA -0.134 4.339 4.470 0.004 0.000 0.228 193 S C 1.971 176.516 174.600 -0.093 0.000 1.027 193 S CA 1.021 59.150 58.200 -0.118 0.000 0.991 193 S CB -0.095 63.031 63.200 -0.123 0.000 0.823 193 S HN 0.279 nan 8.310 nan 0.000 0.469 194 K N 1.646 121.988 120.400 -0.097 0.000 2.097 194 K HA 0.031 4.353 4.320 0.004 0.000 0.206 194 K C 1.886 178.449 176.600 -0.062 0.000 1.049 194 K CA 1.065 57.303 56.287 -0.081 0.000 0.933 194 K CB -0.328 32.115 32.500 -0.095 0.000 0.717 194 K HN 0.364 nan 8.250 nan 0.000 0.442 195 K N 0.447 120.808 120.400 -0.065 0.000 2.209 195 K HA -0.039 4.283 4.320 0.004 0.000 0.204 195 K C 1.716 178.291 176.600 -0.043 0.000 1.048 195 K CA 1.099 57.357 56.287 -0.048 0.000 0.940 195 K CB -0.042 32.428 32.500 -0.049 0.000 0.729 195 K HN 0.065 nan 8.250 nan 0.000 0.451 196 A N 1.161 123.946 122.820 -0.057 0.000 2.259 196 A HA -0.002 4.321 4.320 0.004 0.000 0.208 196 A C -0.034 177.530 177.584 -0.032 0.000 1.201 196 A CA 0.223 52.230 52.037 -0.049 0.000 0.824 196 A CB -0.323 18.635 19.000 -0.069 0.000 0.838 196 A HN 0.301 nan 8.150 nan 0.000 0.485 197 K N -1.831 118.552 120.400 -0.028 0.000 3.192 197 K HA -0.168 4.155 4.320 0.004 0.000 0.278 197 K C -0.350 176.250 176.600 -0.001 0.000 1.164 197 K CA 0.527 56.806 56.287 -0.013 0.000 0.816 197 K CB -2.996 29.500 32.500 -0.006 0.000 1.256 197 K HN 0.561 nan 8.250 nan 0.000 0.497 198 C N 0.393 119.687 119.300 -0.010 0.000 2.443 198 C HA 0.259 4.721 4.460 0.004 0.000 0.369 198 C C 0.971 175.983 174.990 0.036 0.000 1.241 198 C CA -0.698 58.327 59.018 0.011 0.000 2.413 198 C CB 0.212 27.942 27.740 -0.017 0.000 2.451 198 C HN 0.404 nan 8.230 nan 0.000 0.595 199 H N 0.301 119.358 119.070 -0.022 0.000 2.604 199 H HA 0.574 5.132 4.556 0.004 0.000 0.306 199 H C -0.871 174.431 175.328 -0.043 0.000 1.075 199 H CA -0.032 56.011 56.048 -0.009 0.000 1.357 199 H CB 0.513 30.297 29.762 0.036 0.000 1.426 199 H HN 0.431 nan 8.280 nan 0.000 0.470 200 V N 7.489 127.228 119.914 -0.292 0.000 2.495 200 V HA 0.288 4.411 4.120 0.004 0.000 0.298 200 V C -0.082 175.878 176.094 -0.223 0.000 1.031 200 V CA -0.745 61.440 62.300 -0.191 0.000 0.871 200 V CB 1.468 33.194 31.823 -0.161 0.000 0.988 200 V HN 0.692 nan 8.190 nan 0.000 0.432 201 I N 3.347 123.827 120.570 -0.151 0.000 2.404 201 I HA 0.769 4.942 4.170 0.004 0.000 0.293 201 I C 0.620 176.690 176.117 -0.077 0.000 0.992 201 I CA -0.126 61.103 61.300 -0.120 0.000 1.149 201 I CB 1.948 39.835 38.000 -0.188 0.000 1.315 201 I HN 0.739 nan 8.210 nan 0.000 0.446 202 G N 2.762 111.537 108.800 -0.042 0.000 2.617 202 G HA2 0.611 4.574 3.960 0.004 0.000 0.306 202 G HA3 0.611 4.574 3.960 0.004 0.000 0.306 202 G C -0.685 174.236 174.900 0.036 0.000 1.360 202 G CA -0.510 44.584 45.100 -0.011 0.000 0.983 202 G HN 0.550 nan 8.290 nan 0.000 0.496 203 T N -1.572 113.024 114.554 0.069 0.000 2.902 203 T HA 0.713 5.065 4.350 0.004 0.000 0.283 203 T C 0.370 175.183 174.700 0.189 0.000 1.009 203 T CA -0.382 61.804 62.100 0.144 0.000 1.051 203 T CB 1.024 69.978 68.868 0.144 0.000 0.999 203 T HN 1.608 nan 8.240 nan 0.000 0.474 204 C N 0.654 120.098 119.300 0.241 0.000 3.295 204 C HA 0.816 5.279 4.460 0.004 0.000 0.341 204 C C 1.025 175.960 174.990 -0.092 0.000 1.418 204 C CA -0.200 58.913 59.018 0.159 0.000 1.240 204 C CB 0.951 28.735 27.740 0.073 0.000 1.562 204 C HN 1.078 nan 8.230 nan 0.000 0.457 205 S N -0.028 115.545 115.700 -0.211 0.000 2.554 205 S HA 0.508 4.981 4.470 0.004 0.000 0.226 205 S C 0.222 174.653 174.600 -0.283 0.000 0.980 205 S CA 0.574 58.471 58.200 -0.505 0.000 0.939 205 S CB -0.686 62.288 63.200 -0.377 0.000 0.832 205 S HN 2.219 nan 8.310 nan 0.000 0.486 206 S N -0.324 115.277 115.700 -0.166 0.000 2.596 206 S HA 0.496 4.968 4.470 0.004 0.000 0.270 206 S C -0.646 173.916 174.600 -0.063 0.000 1.155 206 S CA -0.637 57.498 58.200 -0.108 0.000 0.827 206 S CB 1.041 64.189 63.200 -0.086 0.000 1.130 206 S HN -0.073 nan 8.310 nan 0.000 0.467 207 D N 1.029 121.401 120.400 -0.048 0.000 2.183 207 D HA 0.017 4.659 4.640 0.004 0.000 0.203 207 D C 1.433 177.728 176.300 -0.007 0.000 0.969 207 D CA 1.275 55.260 54.000 -0.024 0.000 0.842 207 D CB -0.125 40.662 40.800 -0.022 0.000 0.957 207 D HN 0.677 nan 8.370 nan 0.000 0.484 208 E N 0.968 121.160 120.200 -0.012 0.000 2.051 208 E HA -0.108 4.245 4.350 0.004 0.000 0.192 208 E C 1.966 178.584 176.600 0.031 0.000 0.991 208 E CA 0.928 57.329 56.400 0.002 0.000 0.799 208 E CB -0.038 29.651 29.700 -0.017 0.000 0.748 208 E HN 0.226 nan 8.360 nan 0.000 0.449 209 K N 0.133 120.542 120.400 0.014 0.000 2.097 209 K HA -0.048 4.274 4.320 0.004 0.000 0.206 209 K C 2.323 178.991 176.600 0.112 0.000 1.049 209 K CA 1.259 57.584 56.287 0.063 0.000 0.933 209 K CB -0.119 32.391 32.500 0.017 0.000 0.717 209 K HN -0.030 nan 8.250 nan 0.000 0.442 210 S N 0.917 116.646 115.700 0.049 0.000 2.368 210 S HA -0.153 4.319 4.470 0.004 0.000 0.225 210 S C 2.125 176.744 174.600 0.032 0.000 1.030 210 S CA 1.255 59.475 58.200 0.034 0.000 0.999 210 S CB -0.211 62.995 63.200 0.009 0.000 0.844 210 S HN 0.443 nan 8.310 nan 0.000 0.459 211 A N 0.945 123.790 122.820 0.042 0.000 1.902 211 A HA -0.100 4.222 4.320 0.004 0.000 0.217 211 A C 1.890 179.508 177.584 0.057 0.000 1.181 211 A CA 1.507 53.565 52.037 0.035 0.000 0.623 211 A CB -0.866 18.155 19.000 0.035 0.000 0.818 211 A HN 0.516 nan 8.150 nan 0.000 0.443 212 F N 0.819 120.742 119.950 -0.046 0.000 2.095 212 F HA -0.169 4.360 4.527 0.003 0.000 0.298 212 F C 1.893 177.655 175.800 -0.063 0.000 1.104 212 F CA 1.777 59.744 58.000 -0.055 0.000 1.232 212 F CB -0.364 38.601 39.000 -0.058 0.000 0.987 212 F HN 0.150 nan 8.300 nan 0.000 0.475 213 L N 0.298 121.445 121.223 -0.128 0.000 2.042 213 L HA -0.258 4.084 4.340 0.004 0.000 0.210 213 L C 2.610 179.345 176.870 -0.225 0.000 1.076 213 L CA 1.980 56.680 54.840 -0.233 0.000 0.749 213 L CB -0.911 41.103 42.059 -0.074 0.000 0.893 213 L HN 0.158 nan 8.230 nan 0.000 0.432 214 K N 0.413 120.732 120.400 -0.135 0.000 2.103 214 K HA -0.209 4.114 4.320 0.004 0.000 0.207 214 K C 2.327 178.839 176.600 -0.147 0.000 1.048 214 K CA 1.788 58.006 56.287 -0.114 0.000 0.930 214 K CB -0.049 32.412 32.500 -0.064 0.000 0.716 214 K HN 0.353 nan 8.250 nan 0.000 0.444 215 S N 0.414 116.007 115.700 -0.178 0.000 2.447 215 S HA -0.067 4.405 4.470 0.004 0.000 0.233 215 S C 1.729 176.186 174.600 -0.239 0.000 1.006 215 S CA 0.671 58.766 58.200 -0.175 0.000 0.957 215 S CB -0.279 62.839 63.200 -0.137 0.000 0.773 215 S HN 0.343 nan 8.310 nan 0.000 0.507 216 L N 0.887 121.897 121.223 -0.356 0.000 2.599 216 L HA 0.297 4.639 4.340 0.004 0.000 0.230 216 L C 1.835 178.571 176.870 -0.224 0.000 1.141 216 L CA 0.419 55.055 54.840 -0.339 0.000 0.877 216 L CB -0.705 41.062 42.059 -0.488 0.000 1.009 216 L HN 0.637 nan 8.230 nan 0.000 0.447 217 G N -0.527 108.162 108.800 -0.184 0.000 2.157 217 G HA2 -0.297 3.665 3.960 0.004 0.000 0.239 217 G HA3 -0.297 3.665 3.960 0.004 0.000 0.239 217 G C 0.380 175.189 174.900 -0.152 0.000 0.982 217 G CA -0.018 44.996 45.100 -0.142 0.000 0.650 217 G HN 0.335 nan 8.290 nan 0.000 0.527 218 C N 1.592 120.790 119.300 -0.170 0.000 2.592 218 C HA 0.288 4.751 4.460 0.004 0.000 0.408 218 C C 1.908 176.804 174.990 -0.157 0.000 1.436 218 C CA 0.571 59.491 59.018 -0.164 0.000 1.595 218 C CB -0.598 27.055 27.740 -0.145 0.000 2.487 218 C HN 0.537 nan 8.230 nan 0.000 0.610 219 D N 2.349 122.611 120.400 -0.229 0.000 2.183 219 D HA -0.060 4.582 4.640 0.004 0.000 0.203 219 D C 0.891 177.118 176.300 -0.123 0.000 0.969 219 D CA 1.138 54.982 54.000 -0.259 0.000 0.842 219 D CB 0.169 40.557 40.800 -0.686 0.000 0.957 219 D HN 0.519 nan 8.370 nan 0.000 0.484 220 R N 0.615 121.061 120.500 -0.090 0.000 2.734 220 R HA 0.254 4.597 4.340 0.004 0.000 0.268 220 R C -2.908 173.398 176.300 0.010 0.000 1.785 220 R CA -1.914 54.204 56.100 0.029 0.000 1.461 220 R CB 0.992 31.404 30.300 0.187 0.000 1.308 220 R HN -0.177 nan 8.270 nan 0.000 0.586 221 P HA 0.228 nan 4.420 nan 0.000 0.271 221 P C -0.571 176.749 177.300 0.034 0.000 1.216 221 P CA 0.020 63.123 63.100 0.006 0.000 0.776 221 P CB 0.807 32.504 31.700 -0.005 0.000 0.881 222 I N 2.059 122.658 120.570 0.049 0.000 2.478 222 I HA 0.276 4.449 4.170 0.004 0.000 0.287 222 I C 0.163 176.319 176.117 0.065 0.000 1.042 222 I CA -0.869 60.471 61.300 0.066 0.000 1.067 222 I CB 1.795 39.852 38.000 0.094 0.000 1.233 222 I HN 0.197 nan 8.210 nan 0.000 0.431 223 N N 5.860 124.573 118.700 0.021 0.000 2.415 223 N HA 0.010 4.752 4.740 0.004 0.000 0.250 223 N C 0.558 176.040 175.510 -0.046 0.000 1.127 223 N CA -0.179 52.839 53.050 -0.053 0.000 0.945 223 N CB 0.418 38.861 38.487 -0.073 0.000 1.196 223 N HN 0.556 nan 8.380 nan 0.000 0.499 224 Y N 2.877 123.185 120.300 0.013 0.000 2.574 224 Y HA 0.150 4.702 4.550 0.004 0.000 0.294 224 Y C 1.259 177.167 175.900 0.013 0.000 1.142 224 Y CA 0.603 58.712 58.100 0.015 0.000 1.314 224 Y CB 0.008 38.477 38.460 0.016 0.000 0.991 224 Y HN 0.206 nan 8.280 nan 0.000 0.555 225 K N 0.535 120.748 120.400 -0.312 0.000 2.228 225 K HA 0.006 4.328 4.320 0.004 0.000 0.202 225 K C 1.615 178.182 176.600 -0.055 0.000 1.051 225 K CA 1.542 57.730 56.287 -0.165 0.000 0.960 225 K CB -0.440 31.908 32.500 -0.253 0.000 0.743 225 K HN 0.655 nan 8.250 nan 0.000 0.458 226 T N -2.964 111.560 114.554 -0.050 0.000 2.975 226 T HA 0.177 4.529 4.350 0.004 0.000 0.257 226 T C 0.300 175.005 174.700 0.008 0.000 1.003 226 T CA -0.403 61.685 62.100 -0.019 0.000 0.932 226 T CB 0.632 69.481 68.868 -0.030 0.000 1.087 226 T HN 0.031 nan 8.240 nan 0.000 0.512 227 E N 2.479 122.695 120.200 0.027 0.000 2.246 227 E HA 0.400 4.753 4.350 0.004 0.000 0.266 227 E C -2.974 173.670 176.600 0.073 0.000 0.880 227 E CA -2.777 53.650 56.400 0.045 0.000 0.762 227 E CB 2.223 31.950 29.700 0.044 0.000 1.180 227 E HN 0.028 nan 8.360 nan 0.000 0.416 228 P HA -0.014 nan 4.420 nan 0.000 0.269 228 P C 0.814 178.158 177.300 0.074 0.000 1.252 228 P CA -0.012 63.130 63.100 0.070 0.000 0.780 228 P CB 1.171 32.902 31.700 0.051 0.000 0.829 229 V N 4.391 124.357 119.914 0.087 0.000 2.332 229 V HA -0.208 3.914 4.120 0.004 0.000 0.248 229 V C 2.735 178.864 176.094 0.059 0.000 1.055 229 V CA 2.712 65.058 62.300 0.078 0.000 1.038 229 V CB -1.577 30.285 31.823 0.066 0.000 0.651 229 V HN 0.662 nan 8.190 nan 0.000 0.450 230 G N -0.494 108.333 108.800 0.044 0.000 2.440 230 G HA2 -0.246 3.716 3.960 0.004 0.000 0.218 230 G HA3 -0.246 3.716 3.960 0.004 0.000 0.218 230 G C 1.687 176.613 174.900 0.043 0.000 1.154 230 G CA 1.595 46.715 45.100 0.035 0.000 0.767 230 G HN 0.486 nan 8.290 nan 0.000 0.552 231 T N 0.720 115.301 114.554 0.045 0.000 2.812 231 T HA -0.063 4.289 4.350 0.004 0.000 0.264 231 T C 2.573 177.306 174.700 0.055 0.000 1.042 231 T CA 1.044 63.169 62.100 0.042 0.000 1.140 231 T CB -0.216 68.673 68.868 0.035 0.000 0.870 231 T HN 0.062 nan 8.240 nan 0.000 0.445 232 V N 1.777 121.735 119.914 0.073 0.000 2.287 232 V HA -0.158 3.965 4.120 0.004 0.000 0.248 232 V C 2.485 178.675 176.094 0.160 0.000 1.053 232 V CA 1.602 63.964 62.300 0.103 0.000 1.027 232 V CB -0.723 31.172 31.823 0.121 0.000 0.646 232 V HN 0.433 nan 8.190 nan 0.000 0.447 233 L N -0.770 120.549 121.223 0.160 0.000 2.056 233 L HA -0.182 4.160 4.340 0.004 0.000 0.207 233 L C 2.586 179.554 176.870 0.164 0.000 1.078 233 L CA 1.694 56.663 54.840 0.216 0.000 0.749 233 L CB -0.604 41.517 42.059 0.103 0.000 0.901 233 L HN 0.240 nan 8.230 nan 0.000 0.433 234 K N -0.354 120.098 120.400 0.086 0.000 2.057 234 K HA -0.201 4.121 4.320 0.004 0.000 0.207 234 K C 2.231 178.848 176.600 0.029 0.000 1.049 234 K CA 1.460 57.777 56.287 0.050 0.000 0.931 234 K CB 0.030 32.549 32.500 0.031 0.000 0.714 234 K HN 0.367 nan 8.250 nan 0.000 0.440 235 Q N -0.320 119.492 119.800 0.020 0.000 2.123 235 Q HA -0.094 4.249 4.340 0.004 0.000 0.196 235 Q C 1.532 177.485 176.000 -0.078 0.000 0.958 235 Q CA 1.081 56.873 55.803 -0.018 0.000 0.841 235 Q CB 0.273 29.004 28.738 -0.012 0.000 0.915 235 Q HN 0.336 nan 8.270 nan 0.000 0.455 236 E N -0.777 119.354 120.200 -0.115 0.000 2.400 236 E HA -0.016 4.336 4.350 0.004 0.000 0.195 236 E C -0.352 175.796 176.600 -0.754 0.000 1.012 236 E CA 0.339 56.499 56.400 -0.400 0.000 0.875 236 E CB 0.577 30.031 29.700 -0.410 0.000 0.859 236 E HN 0.278 nan 8.360 nan 0.000 0.498 237 Y N -0.060 120.230 120.300 -0.016 0.000 2.501 237 Y HA 0.201 4.753 4.550 0.003 0.000 0.331 237 Y C -1.918 173.968 175.900 -0.024 0.000 0.950 237 Y CA -1.858 56.225 58.100 -0.028 0.000 1.120 237 Y CB 0.848 39.298 38.460 -0.017 0.000 1.154 237 Y HN 0.034 nan 8.280 nan 0.000 0.630 238 P HA -0.164 nan 4.420 nan 0.000 0.220 238 P C 0.585 177.902 177.300 0.027 0.000 1.148 238 P CA 1.524 64.637 63.100 0.021 0.000 0.803 238 P CB 0.532 32.224 31.700 -0.012 0.000 0.782 239 E N -0.431 119.787 120.200 0.031 0.000 2.502 239 E HA 0.255 4.607 4.350 0.004 0.000 0.194 239 E C 0.972 177.593 176.600 0.035 0.000 1.062 239 E CA 0.218 56.633 56.400 0.024 0.000 0.867 239 E CB -0.119 29.590 29.700 0.014 0.000 0.888 239 E HN 0.239 nan 8.360 nan 0.000 0.510 240 G N 0.760 109.598 108.800 0.065 0.000 2.655 240 G HA2 -0.199 3.764 3.960 0.004 0.000 0.680 240 G HA3 -0.199 3.764 3.960 0.004 0.000 0.680 240 G C -0.330 174.590 174.900 0.034 0.000 1.302 240 G CA -0.517 44.610 45.100 0.045 0.000 0.872 240 G HN 0.357 nan 8.290 nan 0.000 0.540 241 V N -2.607 117.297 119.914 -0.017 0.000 2.667 241 V HA 0.797 4.920 4.120 0.004 0.000 0.308 241 V C 0.710 176.784 176.094 -0.033 0.000 1.048 241 V CA 0.227 62.495 62.300 -0.053 0.000 0.928 241 V CB 2.008 33.762 31.823 -0.114 0.000 1.004 241 V HN 0.724 nan 8.190 nan 0.000 0.444 242 D N 1.611 121.995 120.400 -0.027 0.000 2.240 242 D HA 0.136 4.779 4.640 0.004 0.000 0.206 242 D C 0.326 176.616 176.300 -0.016 0.000 0.963 242 D CA 1.278 55.268 54.000 -0.016 0.000 0.863 242 D CB 1.034 41.829 40.800 -0.008 0.000 0.973 242 D HN 0.447 nan 8.370 nan 0.000 0.501 243 V N 1.188 121.091 119.914 -0.019 0.000 2.808 243 V HA 0.303 4.426 4.120 0.004 0.000 0.308 243 V C -0.406 175.686 176.094 -0.004 0.000 1.099 243 V CA -0.846 61.450 62.300 -0.006 0.000 0.920 243 V CB 2.972 34.795 31.823 0.001 0.000 1.014 243 V HN -0.262 nan 8.190 nan 0.000 0.425 244 V N 3.928 123.847 119.914 0.009 0.000 2.487 244 V HA 0.384 4.506 4.120 0.004 0.000 0.298 244 V C -1.138 175.006 176.094 0.083 0.000 1.028 244 V CA -0.737 61.578 62.300 0.025 0.000 0.860 244 V CB 1.777 33.589 31.823 -0.018 0.000 0.991 244 V HN 0.816 nan 8.190 nan 0.000 0.427 245 Y N 3.737 124.024 120.300 -0.022 0.000 2.676 245 Y HA 0.439 4.992 4.550 0.004 0.000 0.338 245 Y C 0.373 176.286 175.900 0.022 0.000 1.057 245 Y CA -0.159 57.936 58.100 -0.008 0.000 1.314 245 Y CB 0.520 38.964 38.460 -0.027 0.000 1.164 245 Y HN 0.609 nan 8.280 nan 0.000 0.509 246 E N 3.106 123.268 120.200 -0.062 0.000 2.081 246 E HA 0.240 4.592 4.350 0.004 0.000 0.276 246 E C -0.361 176.238 176.600 -0.002 0.000 0.950 246 E CA -0.001 56.415 56.400 0.027 0.000 0.776 246 E CB 1.710 31.477 29.700 0.111 0.000 1.094 246 E HN 0.682 nan 8.360 nan 0.000 0.402 247 S N 2.040 117.753 115.700 0.021 0.000 2.523 247 S HA 0.076 4.548 4.470 0.004 0.000 0.217 247 S C 1.323 175.927 174.600 0.006 0.000 0.996 247 S CA -0.177 58.031 58.200 0.012 0.000 0.921 247 S CB 0.782 64.007 63.200 0.042 0.000 0.829 247 S HN 0.314 nan 8.310 nan 0.000 0.495 248 V N 0.653 120.585 119.914 0.030 0.000 3.048 248 V HA 0.364 4.486 4.120 0.004 0.000 0.241 248 V C 1.361 177.474 176.094 0.032 0.000 1.129 248 V CA 0.771 63.063 62.300 -0.013 0.000 1.128 248 V CB -0.647 31.146 31.823 -0.050 0.000 0.849 248 V HN 0.551 nan 8.190 nan 0.000 0.475 249 G N -0.288 108.582 108.800 0.116 0.000 2.693 249 G HA2 0.266 4.228 3.960 0.004 0.000 0.226 249 G HA3 0.266 4.228 3.960 0.004 0.000 0.226 249 G C 0.649 175.594 174.900 0.074 0.000 1.354 249 G CA -0.346 44.818 45.100 0.107 0.000 0.873 249 G HN 1.672 nan 8.290 nan 0.000 0.562 250 G N -1.149 107.657 108.800 0.009 0.000 2.574 250 G HA2 0.131 4.093 3.960 0.004 0.000 0.286 250 G HA3 0.131 4.093 3.960 0.004 0.000 0.286 250 G C 1.773 176.718 174.900 0.076 0.000 1.212 250 G CA 2.568 47.679 45.100 0.018 0.000 0.979 250 G HN 2.557 nan 8.290 nan 0.000 0.557 251 A N -1.744 121.098 122.820 0.038 0.000 1.972 251 A HA 0.161 4.483 4.320 0.004 0.000 0.219 251 A C 2.466 180.066 177.584 0.026 0.000 1.169 251 A CA 3.135 55.192 52.037 0.033 0.000 0.635 251 A CB -0.348 18.658 19.000 0.009 0.000 0.810 251 A HN 1.312 nan 8.150 nan 0.000 0.446 252 M N -1.388 118.214 119.600 0.003 0.000 2.117 252 M HA -0.034 4.449 4.480 0.004 0.000 0.262 252 M C 1.804 178.134 176.300 0.050 0.000 1.065 252 M CA 1.718 57.008 55.300 -0.017 0.000 1.114 252 M CB -0.685 31.868 32.600 -0.077 0.000 1.361 252 M HN 0.471 nan 8.290 nan 0.000 0.408 253 F N 0.785 120.712 119.950 -0.038 0.000 2.095 253 F HA -0.282 4.246 4.527 0.001 0.000 0.298 253 F C 1.731 177.518 175.800 -0.021 0.000 1.104 253 F CA 2.197 60.184 58.000 -0.022 0.000 1.232 253 F CB -0.521 38.469 39.000 -0.018 0.000 0.987 253 F HN 0.206 nan 8.300 nan 0.000 0.475 254 D N 0.843 121.323 120.400 0.133 0.000 2.123 254 D HA -0.181 4.461 4.640 0.004 0.000 0.196 254 D C 2.203 178.456 176.300 -0.078 0.000 0.992 254 D CA 2.032 56.044 54.000 0.020 0.000 0.833 254 D CB -0.700 40.146 40.800 0.076 0.000 0.954 254 D HN 0.476 nan 8.370 nan 0.000 0.455 255 L N -0.758 120.435 121.223 -0.050 0.000 2.156 255 L HA 0.183 4.526 4.340 0.004 0.000 0.208 255 L C 2.167 178.984 176.870 -0.089 0.000 1.095 255 L CA 1.557 56.366 54.840 -0.052 0.000 0.770 255 L CB -0.909 41.136 42.059 -0.024 0.000 0.914 255 L HN -0.100 nan 8.230 nan 0.000 0.439 256 A N 0.359 123.098 122.820 -0.134 0.000 1.898 256 A HA -0.065 4.257 4.320 0.004 0.000 0.216 256 A C 2.305 179.761 177.584 -0.214 0.000 1.181 256 A CA 1.973 53.913 52.037 -0.162 0.000 0.620 256 A CB -1.144 17.754 19.000 -0.171 0.000 0.819 256 A HN 0.276 nan 8.150 nan 0.000 0.442 257 V N 0.817 120.527 119.914 -0.340 0.000 2.287 257 V HA -0.277 3.846 4.120 0.004 0.000 0.248 257 V C 2.155 178.158 176.094 -0.152 0.000 1.053 257 V CA 2.412 64.533 62.300 -0.299 0.000 1.027 257 V CB -0.843 30.754 31.823 -0.376 0.000 0.646 257 V HN 0.500 nan 8.190 nan 0.000 0.447 258 D N 0.297 120.627 120.400 -0.116 0.000 2.178 258 D HA -0.086 4.556 4.640 0.004 0.000 0.201 258 D C 1.990 178.262 176.300 -0.047 0.000 0.980 258 D CA 1.532 55.495 54.000 -0.062 0.000 0.842 258 D CB -0.195 40.580 40.800 -0.041 0.000 0.948 258 D HN 0.486 nan 8.370 nan 0.000 0.472 259 A N 0.075 122.862 122.820 -0.055 0.000 2.238 259 A HA 0.109 4.431 4.320 0.004 0.000 0.208 259 A C 1.039 178.601 177.584 -0.036 0.000 1.177 259 A CA -0.150 51.867 52.037 -0.033 0.000 0.804 259 A CB -0.285 18.695 19.000 -0.033 0.000 0.823 259 A HN 0.146 nan 8.150 nan 0.000 0.482 260 L N 0.938 122.128 121.223 -0.054 0.000 2.499 260 L HA 0.257 4.599 4.340 0.004 0.000 0.273 260 L C 1.021 177.876 176.870 -0.025 0.000 1.195 260 L CA -0.467 54.345 54.840 -0.046 0.000 0.882 260 L CB 0.605 42.630 42.059 -0.057 0.000 1.133 260 L HN 0.352 nan 8.230 nan 0.000 0.483 261 A N 3.088 125.898 122.820 -0.016 0.000 2.327 261 A HA 0.307 4.629 4.320 0.004 0.000 0.255 261 A C 0.402 177.981 177.584 -0.008 0.000 1.099 261 A CA -0.415 51.618 52.037 -0.006 0.000 0.801 261 A CB 0.071 19.070 19.000 -0.001 0.000 1.062 261 A HN 0.696 nan 8.150 nan 0.000 0.496 262 T N 1.573 116.125 114.554 -0.004 0.000 2.908 262 T HA 0.209 4.561 4.350 0.004 0.000 0.301 262 T C 0.545 175.243 174.700 -0.002 0.000 1.019 262 T CA 1.019 63.117 62.100 -0.003 0.000 1.152 262 T CB -0.024 68.843 68.868 -0.001 0.000 0.966 262 T HN 0.675 nan 8.240 nan 0.000 0.540 263 K N -0.282 120.117 120.400 -0.001 0.000 3.407 263 K HA -0.148 4.175 4.320 0.004 0.000 0.312 263 K C 0.887 177.487 176.600 0.000 0.000 1.302 263 K CA 0.566 56.854 56.287 0.002 0.000 0.931 263 K CB -1.726 30.777 32.500 0.004 0.000 1.257 263 K HN 0.871 nan 8.250 nan 0.000 0.454 264 G N 0.821 109.618 108.800 -0.005 0.000 2.594 264 G HA2 0.299 4.261 3.960 0.004 0.000 0.243 264 G HA3 0.299 4.261 3.960 0.004 0.000 0.243 264 G C -0.386 174.510 174.900 -0.006 0.000 1.229 264 G CA -0.398 44.696 45.100 -0.010 0.000 0.843 264 G HN 0.186 nan 8.290 nan 0.000 0.578 265 R N 0.406 120.903 120.500 -0.005 0.000 2.451 265 R HA 0.323 4.666 4.340 0.004 0.000 0.307 265 R C -0.992 175.309 176.300 0.001 0.000 0.965 265 R CA -0.705 55.398 56.100 0.006 0.000 0.865 265 R CB 2.101 32.411 30.300 0.016 0.000 1.174 265 R HN 0.416 nan 8.270 nan 0.000 0.455 266 L N 5.268 126.491 121.223 -0.000 0.000 2.265 266 L HA 0.507 4.849 4.340 0.004 0.000 0.289 266 L C -0.800 176.099 176.870 0.048 0.000 1.033 266 L CA -0.596 54.242 54.840 -0.003 0.000 0.814 266 L CB 0.749 42.768 42.059 -0.067 0.000 1.203 266 L HN 0.609 nan 8.230 nan 0.000 0.423 267 I N 5.875 126.469 120.570 0.039 0.000 2.304 267 I HA 0.177 4.349 4.170 0.004 0.000 0.291 267 I C -0.183 175.959 176.117 0.042 0.000 1.018 267 I CA -0.706 60.618 61.300 0.040 0.000 1.260 267 I CB 1.602 39.590 38.000 -0.020 0.000 1.390 267 I HN 0.281 nan 8.210 nan 0.000 0.475 268 V N 7.675 127.665 119.914 0.128 0.000 2.352 268 V HA 0.088 4.210 4.120 0.004 0.000 0.253 268 V C 1.265 177.432 176.094 0.122 0.000 1.083 268 V CA 0.025 62.427 62.300 0.170 0.000 0.993 268 V CB 0.555 32.523 31.823 0.241 0.000 1.111 268 V HN 0.634 nan 8.190 nan 0.000 0.490 269 I N 2.957 123.520 120.570 -0.012 0.000 2.585 269 I HA 0.272 4.444 4.170 0.004 0.000 0.254 269 I C 1.204 177.346 176.117 0.042 0.000 1.129 269 I CA 1.214 62.480 61.300 -0.056 0.000 1.455 269 I CB -0.388 37.348 38.000 -0.440 0.000 1.111 269 I HN 0.713 nan 8.210 nan 0.000 0.433 270 G N 0.589 109.419 108.800 0.050 0.000 2.430 270 G HA2 0.448 4.410 3.960 0.004 0.000 0.300 270 G HA3 0.448 4.410 3.960 0.004 0.000 0.300 270 G C -1.712 173.220 174.900 0.052 0.000 1.330 270 G CA -0.483 44.614 45.100 -0.004 0.000 0.813 270 G HN 0.041 nan 8.290 nan 0.000 0.487 271 F N -0.730 119.231 119.950 0.018 0.000 2.824 271 F HA 0.469 5.000 4.527 0.007 0.000 0.368 271 F C 0.752 176.161 175.800 -0.650 0.000 1.398 271 F CA -0.911 56.979 58.000 -0.183 0.000 1.142 271 F CB 0.074 39.024 39.000 -0.084 0.000 1.997 271 F HN 0.447 nan 8.300 nan 0.000 0.598 272 I N 1.061 121.217 120.570 -0.689 0.000 2.423 272 I HA -0.254 3.918 4.170 0.004 0.000 0.254 272 I C 2.305 178.193 176.117 -0.382 0.000 1.151 272 I CA 1.968 62.718 61.300 -0.915 0.000 1.421 272 I CB 0.231 37.989 38.000 -0.403 0.000 1.079 272 I HN 0.657 nan 8.210 nan 0.000 0.431 273 S N -0.200 115.403 115.700 -0.162 0.000 2.469 273 S HA -0.076 4.396 4.470 0.004 0.000 0.238 273 S C 1.811 176.436 174.600 0.041 0.000 0.998 273 S CA 0.928 59.117 58.200 -0.018 0.000 0.957 273 S CB -0.637 62.560 63.200 -0.006 0.000 0.764 273 S HN 0.559 nan 8.310 nan 0.000 0.514 274 G N -0.849 107.989 108.800 0.063 0.000 2.833 274 G HA2 0.183 4.146 3.960 0.004 0.000 0.210 274 G HA3 0.183 4.146 3.960 0.004 0.000 0.210 274 G C 0.914 176.001 174.900 0.312 0.000 1.139 274 G CA -0.107 45.111 45.100 0.197 0.000 0.771 274 G HN 0.477 nan 8.290 nan 0.000 0.535 275 Y N 1.337 121.770 120.300 0.222 0.000 2.274 275 Y HA -0.071 4.481 4.550 0.004 0.000 0.290 275 Y C 2.794 178.743 175.900 0.083 0.000 1.145 275 Y CA 0.553 58.753 58.100 0.167 0.000 1.203 275 Y CB -0.634 37.944 38.460 0.197 0.000 0.984 275 Y HN 0.295 nan 8.280 nan 0.000 0.533 276 Q N -0.110 119.803 119.800 0.187 0.000 2.369 276 Q HA -0.039 4.303 4.340 0.004 0.000 0.206 276 Q C 1.063 177.110 176.000 0.078 0.000 0.963 276 Q CA 0.900 56.733 55.803 0.051 0.000 0.894 276 Q CB -0.186 28.541 28.738 -0.019 0.000 0.965 276 Q HN 0.493 nan 8.270 nan 0.000 0.475 277 T N -2.069 112.553 114.554 0.113 0.000 2.766 277 T HA 0.095 4.447 4.350 0.004 0.000 0.295 277 T C -1.973 172.777 174.700 0.083 0.000 1.024 277 T CA -1.529 60.623 62.100 0.088 0.000 1.018 277 T CB 0.647 69.568 68.868 0.089 0.000 1.002 277 T HN -0.187 nan 8.240 nan 0.000 0.532 278 P HA -0.006 nan 4.420 nan 0.000 0.219 278 P C 1.672 179.007 177.300 0.059 0.000 1.150 278 P CA 1.198 64.330 63.100 0.054 0.000 0.814 278 P CB -0.156 31.567 31.700 0.039 0.000 0.787 279 T N -5.876 108.716 114.554 0.064 0.000 3.051 279 T HA 0.273 4.626 4.350 0.004 0.000 0.255 279 T C 1.668 176.433 174.700 0.108 0.000 1.085 279 T CA 0.746 62.885 62.100 0.065 0.000 1.109 279 T CB -0.713 68.180 68.868 0.043 0.000 0.921 279 T HN 0.198 nan 8.240 nan 0.000 0.488 280 G N 1.247 110.139 108.800 0.153 0.000 2.176 280 G HA2 -0.198 3.765 3.960 0.004 0.000 0.253 280 G HA3 -0.198 3.765 3.960 0.004 0.000 0.253 280 G C -0.065 175.067 174.900 0.387 0.000 0.979 280 G CA 0.202 45.462 45.100 0.267 0.000 0.641 280 G HN 0.640 nan 8.290 nan 0.000 0.530 281 L N 0.734 122.081 121.223 0.207 0.000 2.399 281 L HA 0.720 5.062 4.340 0.004 0.000 0.266 281 L C 0.695 177.590 176.870 0.043 0.000 1.114 281 L CA -0.501 54.386 54.840 0.078 0.000 0.804 281 L CB 1.797 43.828 42.059 -0.047 0.000 1.146 281 L HN 0.147 nan 8.230 nan 0.000 0.451 282 S N 1.117 116.769 115.700 -0.080 0.000 2.482 282 S HA 0.596 5.068 4.470 0.004 0.000 0.303 282 S C -2.469 172.053 174.600 -0.131 0.000 1.091 282 S CA -1.355 56.809 58.200 -0.060 0.000 1.057 282 S CB 1.377 64.559 63.200 -0.029 0.000 1.031 282 S HN 0.300 nan 8.310 nan 0.000 0.485 283 P HA 0.256 nan 4.420 nan 0.000 0.271 283 P C -1.011 176.247 177.300 -0.070 0.000 1.226 283 P CA -0.340 62.719 63.100 -0.069 0.000 0.765 283 P CB 0.520 32.204 31.700 -0.028 0.000 0.835 284 V N 0.031 119.894 119.914 -0.086 0.000 3.040 284 V HA 0.508 4.630 4.120 0.004 0.000 0.312 284 V C -0.299 175.807 176.094 0.020 0.000 1.115 284 V CA -1.225 61.059 62.300 -0.026 0.000 0.998 284 V CB 2.406 34.153 31.823 -0.127 0.000 1.042 284 V HN 0.218 nan 8.190 nan 0.000 0.433 285 K N 2.177 122.628 120.400 0.084 0.000 2.127 285 K HA 0.591 4.913 4.320 0.004 0.000 0.261 285 K C 0.698 177.351 176.600 0.088 0.000 1.129 285 K CA 0.462 56.788 56.287 0.066 0.000 0.993 285 K CB 0.900 33.433 32.500 0.056 0.000 1.410 285 K HN 0.905 nan 8.250 nan 0.000 0.380 286 A N 1.887 124.740 122.820 0.054 0.000 2.288 286 A HA 0.122 4.444 4.320 0.004 0.000 0.216 286 A C 1.936 179.543 177.584 0.037 0.000 1.199 286 A CA 0.390 52.464 52.037 0.061 0.000 0.891 286 A CB 0.163 19.174 19.000 0.017 0.000 0.923 286 A HN 0.707 nan 8.150 nan 0.000 0.500 287 G N 0.527 109.342 108.800 0.023 0.000 2.422 287 G HA2 -0.189 3.774 3.960 0.004 0.000 0.218 287 G HA3 -0.189 3.774 3.960 0.004 0.000 0.218 287 G C 1.488 176.399 174.900 0.019 0.000 1.146 287 G CA 1.884 46.994 45.100 0.016 0.000 0.769 287 G HN 0.680 nan 8.290 nan 0.000 0.547 288 T N -1.379 113.189 114.554 0.024 0.000 3.086 288 T HA 0.257 4.609 4.350 0.004 0.000 0.250 288 T C 2.006 176.721 174.700 0.025 0.000 1.074 288 T CA 0.305 62.417 62.100 0.020 0.000 0.988 288 T CB 0.268 69.145 68.868 0.016 0.000 0.988 288 T HN 0.057 nan 8.240 nan 0.000 0.530 289 L N 2.313 123.560 121.223 0.039 0.000 2.027 289 L HA 0.212 4.554 4.340 0.004 0.000 0.206 289 L C -0.932 175.959 176.870 0.034 0.000 1.074 289 L CA 1.621 56.491 54.840 0.049 0.000 0.745 289 L CB -1.140 40.978 42.059 0.097 0.000 0.898 289 L HN 0.067 nan 8.230 nan 0.000 0.433 290 P HA -0.177 nan 4.420 nan 0.000 0.216 290 P C 1.603 178.912 177.300 0.016 0.000 1.153 290 P CA 2.117 65.231 63.100 0.024 0.000 0.858 290 P CB -0.241 31.471 31.700 0.020 0.000 0.789 291 A N 0.026 122.854 122.820 0.014 0.000 1.883 291 A HA -0.259 4.063 4.320 0.004 0.000 0.217 291 A C 2.119 179.707 177.584 0.006 0.000 1.186 291 A CA 2.065 54.107 52.037 0.009 0.000 0.624 291 A CB -1.155 17.849 19.000 0.008 0.000 0.822 291 A HN 0.155 nan 8.150 nan 0.000 0.444 292 K N -0.461 119.941 120.400 0.004 0.000 2.057 292 K HA -0.025 4.297 4.320 0.004 0.000 0.207 292 K C 1.853 178.450 176.600 -0.005 0.000 1.049 292 K CA 1.387 57.672 56.287 -0.004 0.000 0.931 292 K CB -0.366 32.126 32.500 -0.012 0.000 0.714 292 K HN 0.483 nan 8.250 nan 0.000 0.440 293 L N 0.906 122.129 121.223 0.001 0.000 2.093 293 L HA -0.129 4.213 4.340 0.004 0.000 0.208 293 L C 2.444 179.317 176.870 0.005 0.000 1.085 293 L CA 0.669 55.510 54.840 0.002 0.000 0.755 293 L CB -0.371 41.695 42.059 0.013 0.000 0.904 293 L HN 0.217 nan 8.230 nan 0.000 0.435 294 L N 0.109 121.337 121.223 0.007 0.000 2.017 294 L HA -0.236 4.107 4.340 0.004 0.000 0.208 294 L C 2.662 179.534 176.870 0.004 0.000 1.073 294 L CA 1.584 56.428 54.840 0.007 0.000 0.745 294 L CB -0.188 41.875 42.059 0.007 0.000 0.894 294 L HN 0.176 nan 8.230 nan 0.000 0.432 295 K N -0.160 120.241 120.400 0.002 0.000 2.211 295 K HA -0.187 4.135 4.320 0.004 0.000 0.204 295 K C 1.519 178.118 176.600 -0.001 0.000 1.047 295 K CA 1.454 57.741 56.287 0.000 0.000 0.935 295 K CB 0.041 32.541 32.500 -0.001 0.000 0.728 295 K HN 0.381 nan 8.250 nan 0.000 0.452 296 K N -0.183 120.216 120.400 -0.003 0.000 2.358 296 K HA 0.150 4.473 4.320 0.004 0.000 0.200 296 K C -0.034 176.565 176.600 -0.001 0.000 1.030 296 K CA -0.019 56.265 56.287 -0.004 0.000 1.097 296 K CB 0.933 33.427 32.500 -0.010 0.000 0.862 296 K HN -0.135 nan 8.250 nan 0.000 0.534 297 S N 0.815 116.516 115.700 0.002 0.000 3.486 297 S HA -0.229 4.243 4.470 0.004 0.000 0.371 297 S C -0.022 174.581 174.600 0.005 0.000 1.001 297 S CA 0.589 58.792 58.200 0.005 0.000 1.164 297 S CB -1.275 61.929 63.200 0.006 0.000 0.911 297 S HN 0.564 nan 8.310 nan 0.000 0.472 298 A N 0.905 123.727 122.820 0.003 0.000 2.288 298 A HA 0.898 5.220 4.320 0.004 0.000 0.328 298 A C 0.339 177.928 177.584 0.009 0.000 1.123 298 A CA 0.067 52.104 52.037 0.001 0.000 0.861 298 A CB 1.372 20.365 19.000 -0.013 0.000 1.272 298 A HN 1.051 nan 8.150 nan 0.000 0.490 299 S N -0.919 114.788 115.700 0.012 0.000 2.599 299 S HA 0.726 5.198 4.470 0.004 0.000 0.287 299 S C -1.120 173.502 174.600 0.035 0.000 1.105 299 S CA -0.650 57.568 58.200 0.029 0.000 0.899 299 S CB 1.462 64.686 63.200 0.039 0.000 1.100 299 S HN 0.885 nan 8.310 nan 0.000 0.482 300 V N 2.190 122.142 119.914 0.064 0.000 2.409 300 V HA 0.621 4.743 4.120 0.004 0.000 0.291 300 V C -0.721 175.442 176.094 0.115 0.000 1.020 300 V CA -0.337 62.025 62.300 0.104 0.000 0.848 300 V CB 1.212 33.131 31.823 0.161 0.000 0.990 300 V HN 0.965 nan 8.190 nan 0.000 0.430 301 Q N 3.723 123.598 119.800 0.125 0.000 2.309 301 Q HA 0.659 5.001 4.340 0.004 0.000 0.270 301 Q C -0.050 176.055 176.000 0.175 0.000 1.023 301 Q CA -0.106 55.781 55.803 0.139 0.000 0.758 301 Q CB 1.802 30.616 28.738 0.125 0.000 1.247 301 Q HN 0.861 nan 8.270 nan 0.000 0.455 302 G N 2.577 111.491 108.800 0.190 0.000 2.503 302 G HA2 0.432 4.394 3.960 0.004 0.000 0.257 302 G HA3 0.432 4.394 3.960 0.004 0.000 0.257 302 G C -1.457 173.637 174.900 0.323 0.000 1.214 302 G CA -0.263 44.973 45.100 0.227 0.000 0.839 302 G HN 0.579 nan 8.290 nan 0.000 0.559 303 F N 1.713 121.759 119.950 0.160 0.000 2.562 303 F HA 0.620 5.149 4.527 0.003 0.000 0.319 303 F C -1.843 174.110 175.800 0.255 0.000 1.154 303 F CA -1.636 56.474 58.000 0.184 0.000 0.931 303 F CB 1.861 40.879 39.000 0.030 0.000 1.198 303 F HN 0.363 nan 8.300 nan 0.000 0.444 304 F N 8.050 127.674 119.950 -0.543 0.000 2.427 304 F HA 0.368 4.897 4.527 0.004 0.000 0.348 304 F C 0.246 175.583 175.800 -0.770 0.000 1.125 304 F CA -1.072 56.613 58.000 -0.525 0.000 0.989 304 F CB 1.586 40.296 39.000 -0.484 0.000 1.165 304 F HN 0.554 nan 8.300 nan 0.000 0.442 305 L N 5.277 125.988 121.223 -0.852 0.000 2.081 305 L HA -0.220 4.122 4.340 0.004 0.000 0.212 305 L C 1.525 178.117 176.870 -0.464 0.000 1.080 305 L CA 2.071 56.606 54.840 -0.508 0.000 0.754 305 L CB -0.931 41.031 42.059 -0.162 0.000 0.893 305 L HN 0.752 nan 8.230 nan 0.000 0.433 306 N N -1.939 116.203 118.700 -0.931 0.000 2.550 306 N HA -0.114 4.629 4.740 0.004 0.000 0.186 306 N C 0.929 176.289 175.510 -0.251 0.000 1.110 306 N CA 0.406 53.100 53.050 -0.593 0.000 0.912 306 N CB -0.104 37.971 38.487 -0.687 0.000 0.968 306 N HN 0.632 nan 8.380 nan 0.000 0.448 307 H N -1.886 117.098 119.070 -0.143 0.000 2.548 307 H HA 0.032 4.590 4.556 0.003 0.000 0.265 307 H C 0.044 175.192 175.328 -0.300 0.000 0.969 307 H CA 0.405 56.371 56.048 -0.137 0.000 1.155 307 H CB 0.424 30.114 29.762 -0.120 0.000 1.394 307 H HN 0.260 nan 8.280 nan 0.000 0.570 308 Y N 0.140 120.446 120.300 0.010 0.000 2.713 308 Y HA 0.167 4.719 4.550 0.003 0.000 0.269 308 Y C 1.028 176.992 175.900 0.107 0.000 1.106 308 Y CA -0.232 57.921 58.100 0.087 0.000 1.174 308 Y CB 0.395 38.954 38.460 0.165 0.000 1.186 308 Y HN 0.129 nan 8.280 nan 0.000 0.555 309 L N -0.437 120.870 121.223 0.139 0.000 2.191 309 L HA -0.198 4.144 4.340 0.004 0.000 0.212 309 L C 2.411 179.367 176.870 0.143 0.000 1.103 309 L CA 1.559 56.468 54.840 0.115 0.000 0.769 309 L CB -0.398 41.655 42.059 -0.010 0.000 0.908 309 L HN 0.404 nan 8.230 nan 0.000 0.438 310 S N -0.537 115.234 115.700 0.118 0.000 2.440 310 S HA -0.134 4.338 4.470 0.004 0.000 0.238 310 S C 1.719 176.409 174.600 0.149 0.000 1.010 310 S CA 0.757 59.023 58.200 0.109 0.000 0.972 310 S CB -0.138 63.107 63.200 0.076 0.000 0.774 310 S HN 0.342 nan 8.310 nan 0.000 0.501 311 K N -0.175 120.352 120.400 0.211 0.000 2.367 311 K HA 0.227 4.550 4.320 0.004 0.000 0.194 311 K C 1.253 177.954 176.600 0.168 0.000 1.027 311 K CA 0.125 56.535 56.287 0.205 0.000 1.075 311 K CB -0.465 32.199 32.500 0.274 0.000 0.845 311 K HN 0.598 nan 8.250 nan 0.000 0.529 312 Y N 2.469 122.808 120.300 0.067 0.000 2.200 312 Y HA -0.182 4.370 4.550 0.003 0.000 0.290 312 Y C 2.303 178.188 175.900 -0.025 0.000 1.137 312 Y CA 1.673 59.785 58.100 0.020 0.000 1.163 312 Y CB 0.288 38.759 38.460 0.018 0.000 0.988 312 Y HN 0.083 nan 8.280 nan 0.000 0.518 313 Q N -0.312 119.611 119.800 0.205 0.000 2.084 313 Q HA -0.204 4.138 4.340 0.004 0.000 0.202 313 Q C 2.508 178.490 176.000 -0.029 0.000 0.978 313 Q CA 1.386 57.254 55.803 0.108 0.000 0.844 313 Q CB -0.352 28.452 28.738 0.109 0.000 0.898 313 Q HN 0.616 nan 8.270 nan 0.000 0.426 314 A N 1.076 123.881 122.820 -0.025 0.000 1.902 314 A HA -0.124 4.199 4.320 0.004 0.000 0.217 314 A C 2.296 179.766 177.584 -0.190 0.000 1.181 314 A CA 1.594 53.598 52.037 -0.056 0.000 0.623 314 A CB -0.752 18.255 19.000 0.011 0.000 0.818 314 A HN 0.405 nan 8.150 nan 0.000 0.443 315 A N -0.951 121.672 122.820 -0.329 0.000 1.877 315 A HA -0.152 4.170 4.320 0.004 0.000 0.216 315 A C 2.202 179.358 177.584 -0.713 0.000 1.186 315 A CA 2.336 53.880 52.037 -0.821 0.000 0.620 315 A CB -0.515 18.077 19.000 -0.680 0.000 0.822 315 A HN 0.539 nan 8.150 nan 0.000 0.443 316 M N -0.189 119.092 119.600 -0.532 0.000 2.159 316 M HA -0.072 4.410 4.480 0.004 0.000 0.263 316 M C 2.292 178.442 176.300 -0.250 0.000 1.063 316 M CA 2.017 57.065 55.300 -0.419 0.000 1.110 316 M CB -0.523 31.852 32.600 -0.375 0.000 1.374 316 M HN 0.414 nan 8.290 nan 0.000 0.411 317 S N -1.079 114.513 115.700 -0.179 0.000 2.356 317 S HA -0.246 4.226 4.470 0.004 0.000 0.223 317 S C 2.160 176.732 174.600 -0.046 0.000 1.032 317 S CA 1.847 59.989 58.200 -0.096 0.000 1.005 317 S CB -0.609 62.552 63.200 -0.064 0.000 0.867 317 S HN 0.777 nan 8.310 nan 0.000 0.449 318 H N 0.020 118.966 119.070 -0.206 0.000 2.357 318 H HA 0.046 4.604 4.556 0.004 0.000 0.301 318 H C 2.180 177.431 175.328 -0.128 0.000 1.082 318 H CA 1.410 57.377 56.048 -0.135 0.000 1.342 318 H CB -0.103 29.604 29.762 -0.093 0.000 1.389 318 H HN 0.341 nan 8.280 nan 0.000 0.511 319 L N 0.182 121.267 121.223 -0.230 0.000 2.042 319 L HA -0.218 4.124 4.340 0.004 0.000 0.210 319 L C 2.629 179.429 176.870 -0.118 0.000 1.076 319 L CA 0.760 55.455 54.840 -0.242 0.000 0.749 319 L CB -0.282 41.563 42.059 -0.356 0.000 0.893 319 L HN 0.293 nan 8.230 nan 0.000 0.432 320 L N -0.415 120.745 121.223 -0.106 0.000 2.056 320 L HA -0.189 4.153 4.340 0.004 0.000 0.207 320 L C 2.536 179.396 176.870 -0.018 0.000 1.078 320 L CA 1.652 56.451 54.840 -0.069 0.000 0.749 320 L CB -0.472 41.509 42.059 -0.131 0.000 0.901 320 L HN 0.197 nan 8.230 nan 0.000 0.433 321 E N -0.739 119.464 120.200 0.005 0.000 2.049 321 E HA -0.297 4.055 4.350 0.004 0.000 0.198 321 E C 2.164 178.801 176.600 0.061 0.000 1.007 321 E CA 2.091 58.520 56.400 0.048 0.000 0.809 321 E CB -0.260 29.503 29.700 0.105 0.000 0.749 321 E HN 0.559 nan 8.360 nan 0.000 0.450 322 M N 0.025 119.656 119.600 0.052 0.000 2.175 322 M HA -0.156 4.326 4.480 0.004 0.000 0.264 322 M C 2.756 179.088 176.300 0.053 0.000 1.063 322 M CA 0.814 56.136 55.300 0.037 0.000 1.119 322 M CB -0.420 32.165 32.600 -0.026 0.000 1.377 322 M HN 0.285 nan 8.290 nan 0.000 0.415 323 C N 0.558 119.898 119.300 0.067 0.000 2.413 323 C HA -0.120 4.342 4.460 0.004 0.000 0.277 323 C C 2.687 177.758 174.990 0.134 0.000 1.228 323 C CA 1.265 60.354 59.018 0.119 0.000 1.731 323 C CB -0.769 27.080 27.740 0.183 0.000 2.042 323 C HN 0.414 nan 8.230 nan 0.000 0.468 324 V N 2.120 122.121 119.914 0.145 0.000 2.427 324 V HA -0.122 4.000 4.120 0.004 0.000 0.248 324 V C 2.667 178.812 176.094 0.086 0.000 1.051 324 V CA 2.317 64.704 62.300 0.144 0.000 1.048 324 V CB -1.302 30.583 31.823 0.103 0.000 0.666 324 V HN 0.806 nan 8.190 nan 0.000 0.456 325 S N 0.372 116.111 115.700 0.066 0.000 2.522 325 S HA 0.208 4.681 4.470 0.004 0.000 0.227 325 S C 1.700 176.325 174.600 0.042 0.000 0.986 325 S CA 0.805 59.034 58.200 0.049 0.000 0.929 325 S CB 0.097 63.324 63.200 0.045 0.000 0.769 325 S HN 1.417 nan 8.310 nan 0.000 0.529 326 G N 1.075 109.903 108.800 0.046 0.000 2.137 326 G HA2 -0.181 3.782 3.960 0.004 0.000 0.237 326 G HA3 -0.181 3.782 3.960 0.004 0.000 0.237 326 G C 0.138 175.054 174.900 0.026 0.000 1.002 326 G CA 0.258 45.378 45.100 0.034 0.000 0.702 326 G HN 0.531 nan 8.290 nan 0.000 0.515 327 D N -0.764 119.655 120.400 0.031 0.000 2.349 327 D HA 0.254 4.897 4.640 0.004 0.000 0.214 327 D C 0.512 176.824 176.300 0.020 0.000 1.063 327 D CA 0.338 54.351 54.000 0.022 0.000 0.847 327 D CB 0.708 41.524 40.800 0.028 0.000 0.933 327 D HN 0.401 nan 8.370 nan 0.000 0.513 328 L N 0.822 122.069 121.223 0.039 0.000 2.476 328 L HA 0.260 4.602 4.340 0.004 0.000 0.269 328 L C -1.024 175.890 176.870 0.073 0.000 0.965 328 L CA -0.779 54.100 54.840 0.066 0.000 0.845 328 L CB 2.210 44.336 42.059 0.112 0.000 1.259 328 L HN -0.357 nan 8.230 nan 0.000 0.403 329 V N 4.019 123.951 119.914 0.029 0.000 2.508 329 V HA 0.157 4.279 4.120 0.004 0.000 0.281 329 V C -0.121 175.992 176.094 0.031 0.000 1.041 329 V CA -0.114 62.193 62.300 0.012 0.000 1.016 329 V CB 0.857 32.653 31.823 -0.045 0.000 0.984 329 V HN 0.884 nan 8.190 nan 0.000 0.478 330 C N 4.779 124.121 119.300 0.070 0.000 2.439 330 C HA 0.383 4.845 4.460 0.004 0.000 0.298 330 C C 0.417 175.425 174.990 0.029 0.000 1.094 330 C CA -0.898 58.192 59.018 0.119 0.000 1.609 330 C CB -0.735 27.127 27.740 0.204 0.000 1.723 330 C HN 0.921 nan 8.230 nan 0.000 0.423 331 E N 1.491 121.683 120.200 -0.013 0.000 2.316 331 E HA 0.412 4.764 4.350 0.004 0.000 0.275 331 E C -0.662 175.900 176.600 -0.063 0.000 1.029 331 E CA 0.180 56.565 56.400 -0.025 0.000 0.871 331 E CB 0.676 30.362 29.700 -0.023 0.000 1.022 331 E HN 0.440 nan 8.360 nan 0.000 0.418 332 V N 4.931 124.800 119.914 -0.075 0.000 2.448 332 V HA 0.227 4.349 4.120 0.004 0.000 0.295 332 V C -0.567 175.486 176.094 -0.068 0.000 1.025 332 V CA -0.830 61.428 62.300 -0.070 0.000 0.859 332 V CB 1.806 33.563 31.823 -0.110 0.000 0.988 332 V HN 0.679 nan 8.190 nan 0.000 0.431 333 D N 4.286 124.674 120.400 -0.020 0.000 2.473 333 D HA 0.319 4.961 4.640 0.004 0.000 0.226 333 D C 0.385 176.725 176.300 0.066 0.000 1.089 333 D CA -0.133 53.876 54.000 0.014 0.000 0.883 333 D CB 1.471 42.330 40.800 0.098 0.000 1.029 333 D HN 0.446 nan 8.370 nan 0.000 0.517 334 L N 2.411 123.613 121.223 -0.036 0.000 2.629 334 L HA 0.214 4.557 4.340 0.004 0.000 0.230 334 L C 1.653 178.258 176.870 -0.443 0.000 1.151 334 L CA 0.293 55.113 54.840 -0.032 0.000 0.924 334 L CB 0.138 42.182 42.059 -0.024 0.000 1.137 334 L HN 0.715 nan 8.230 nan 0.000 0.457 335 G N -0.601 107.776 108.800 -0.705 0.000 2.148 335 G HA2 -0.294 3.668 3.960 0.004 0.000 0.254 335 G HA3 -0.294 3.668 3.960 0.004 0.000 0.254 335 G C 0.626 175.038 174.900 -0.813 0.000 0.981 335 G CA 0.418 44.652 45.100 -1.443 0.000 0.670 335 G HN 0.382 nan 8.290 nan 0.000 0.528 336 D N -0.091 120.042 120.400 -0.446 0.000 2.265 336 D HA -0.044 4.598 4.640 0.004 0.000 0.208 336 D C 2.189 178.356 176.300 -0.221 0.000 0.977 336 D CA 0.995 54.829 54.000 -0.277 0.000 0.871 336 D CB 0.105 40.801 40.800 -0.172 0.000 0.925 336 D HN 0.558 nan 8.370 nan 0.000 0.485 337 L N 0.457 121.551 121.223 -0.215 0.000 2.910 337 L HA 0.108 4.451 4.340 0.004 0.000 0.252 337 L C 0.908 177.722 176.870 -0.092 0.000 1.195 337 L CA -0.307 54.464 54.840 -0.116 0.000 1.003 337 L CB 0.453 42.480 42.059 -0.053 0.000 1.328 337 L HN -0.142 nan 8.230 nan 0.000 0.540 338 S N -1.370 114.177 115.700 -0.253 0.000 2.645 338 S HA 0.392 4.865 4.470 0.004 0.000 0.266 338 S C -1.532 173.020 174.600 -0.079 0.000 1.258 338 S CA -0.980 57.097 58.200 -0.206 0.000 0.990 338 S CB 0.970 63.780 63.200 -0.650 0.000 0.967 338 S HN -0.119 nan 8.310 nan 0.000 0.556 339 P HA -0.088 nan 4.420 nan 0.000 0.215 339 P C 0.664 177.959 177.300 -0.009 0.000 1.157 339 P CA 1.400 64.516 63.100 0.027 0.000 0.874 339 P CB -0.022 31.721 31.700 0.071 0.000 0.790 340 E N -0.807 119.384 120.200 -0.015 0.000 2.444 340 E HA 0.318 4.670 4.350 0.004 0.000 0.191 340 E C 0.944 177.500 176.600 -0.074 0.000 1.041 340 E CA 0.139 56.527 56.400 -0.020 0.000 0.883 340 E CB -0.016 29.698 29.700 0.023 0.000 1.024 340 E HN 0.167 nan 8.360 nan 0.000 0.470 341 G N 2.554 111.262 108.800 -0.153 0.000 2.642 341 G HA2 -0.335 3.628 3.960 0.004 0.000 0.231 341 G HA3 -0.335 3.628 3.960 0.004 0.000 0.231 341 G C -0.269 174.426 174.900 -0.341 0.000 1.338 341 G CA -0.385 44.586 45.100 -0.215 0.000 0.883 341 G HN 0.342 nan 8.290 nan 0.000 0.570 342 R N -0.652 119.678 120.500 -0.283 0.000 2.523 342 R HA 0.138 4.480 4.340 0.004 0.000 0.281 342 R C 0.008 176.181 176.300 -0.213 0.000 0.969 342 R CA 0.125 56.039 56.100 -0.309 0.000 1.093 342 R CB -0.299 29.913 30.300 -0.147 0.000 0.917 342 R HN 0.326 nan 8.270 nan 0.000 0.408 343 F N 3.601 123.499 119.950 -0.087 0.000 2.613 343 F HA 0.114 4.643 4.527 0.004 0.000 0.341 343 F C 0.415 176.189 175.800 -0.044 0.000 1.288 343 F CA 0.196 58.150 58.000 -0.077 0.000 1.103 343 F CB 0.232 39.176 39.000 -0.092 0.000 1.423 343 F HN 0.287 nan 8.300 nan 0.000 0.651 344 T N 1.769 116.395 114.554 0.120 0.000 2.792 344 T HA 0.693 5.045 4.350 0.004 0.000 0.280 344 T C 0.193 174.918 174.700 0.042 0.000 0.990 344 T CA -0.403 61.730 62.100 0.055 0.000 0.960 344 T CB 1.394 70.274 68.868 0.019 0.000 0.939 344 T HN 0.950 nan 8.240 nan 0.000 0.439 345 G N 1.653 110.463 108.800 0.016 0.000 2.690 345 G HA2 -0.136 3.826 3.960 0.004 0.000 0.686 345 G HA3 -0.136 3.826 3.960 0.004 0.000 0.686 345 G C 0.459 175.352 174.900 -0.012 0.000 1.277 345 G CA -0.724 44.381 45.100 0.008 0.000 0.799 345 G HN 0.721 nan 8.290 nan 0.000 0.613 346 L N 0.114 121.326 121.223 -0.018 0.000 2.127 346 L HA -0.086 4.256 4.340 0.004 0.000 0.211 346 L C 2.772 179.628 176.870 -0.022 0.000 1.089 346 L CA 2.184 56.986 54.840 -0.063 0.000 0.757 346 L CB -0.244 41.803 42.059 -0.021 0.000 0.899 346 L HN 0.846 nan 8.230 nan 0.000 0.434 347 E N 0.525 120.774 120.200 0.083 0.000 2.209 347 E HA -0.218 4.134 4.350 0.004 0.000 0.196 347 E C 2.149 178.878 176.600 0.216 0.000 0.993 347 E CA 1.470 57.999 56.400 0.215 0.000 0.819 347 E CB -0.115 29.674 29.700 0.147 0.000 0.745 347 E HN 0.471 nan 8.360 nan 0.000 0.477 348 S N -0.555 115.194 115.700 0.082 0.000 2.515 348 S HA -0.044 4.429 4.470 0.004 0.000 0.231 348 S C 1.955 176.482 174.600 -0.122 0.000 0.987 348 S CA 0.613 58.849 58.200 0.059 0.000 0.936 348 S CB -0.529 62.743 63.200 0.120 0.000 0.766 348 S HN 0.360 nan 8.310 nan 0.000 0.528 349 I N 0.476 120.896 120.570 -0.250 0.000 2.286 349 I HA -0.152 4.021 4.170 0.004 0.000 0.248 349 I C 1.994 177.839 176.117 -0.453 0.000 1.115 349 I CA 1.383 62.368 61.300 -0.525 0.000 1.392 349 I CB -0.498 37.016 38.000 -0.811 0.000 1.065 349 I HN 0.235 nan 8.210 nan 0.000 0.418 350 F N 0.834 120.736 119.950 -0.079 0.000 2.095 350 F HA -0.206 4.323 4.527 0.003 0.000 0.298 350 F C 2.716 178.481 175.800 -0.058 0.000 1.104 350 F CA 1.431 59.449 58.000 0.031 0.000 1.232 350 F CB -0.656 38.417 39.000 0.121 0.000 0.987 350 F HN -0.110 nan 8.300 nan 0.000 0.475 351 R N 0.070 120.640 120.500 0.116 0.000 2.081 351 R HA -0.113 4.229 4.340 0.004 0.000 0.235 351 R C 2.431 178.669 176.300 -0.103 0.000 1.131 351 R CA 1.198 57.339 56.100 0.068 0.000 0.960 351 R CB -0.820 29.562 30.300 0.137 0.000 0.856 351 R HN 0.323 nan 8.270 nan 0.000 0.436 352 A N 0.626 123.135 122.820 -0.519 0.000 1.898 352 A HA -0.090 4.232 4.320 0.004 0.000 0.216 352 A C 2.349 179.730 177.584 -0.339 0.000 1.181 352 A CA 1.178 52.653 52.037 -0.935 0.000 0.620 352 A CB -0.436 17.738 19.000 -1.378 0.000 0.819 352 A HN 0.103 nan 8.150 nan 0.000 0.442 353 V N 0.810 120.542 119.914 -0.303 0.000 2.295 353 V HA -0.269 3.853 4.120 0.004 0.000 0.246 353 V C 2.432 178.592 176.094 0.109 0.000 1.049 353 V CA 2.346 64.557 62.300 -0.148 0.000 1.024 353 V CB -1.093 30.457 31.823 -0.455 0.000 0.648 353 V HN 0.724 nan 8.190 nan 0.000 0.447 354 N N -0.615 118.147 118.700 0.103 0.000 2.166 354 N HA -0.235 4.508 4.740 0.004 0.000 0.186 354 N C 1.780 177.426 175.510 0.227 0.000 1.019 354 N CA 1.721 54.884 53.050 0.189 0.000 0.856 354 N CB -0.396 38.193 38.487 0.171 0.000 0.993 354 N HN 0.611 nan 8.380 nan 0.000 0.426 355 Y N 0.366 120.707 120.300 0.068 0.000 2.165 355 Y HA -0.239 4.313 4.550 0.004 0.000 0.286 355 Y C 2.552 178.484 175.900 0.054 0.000 1.155 355 Y CA 1.861 60.018 58.100 0.095 0.000 1.164 355 Y CB -0.212 38.358 38.460 0.184 0.000 0.978 355 Y HN 0.155 nan 8.280 nan 0.000 0.513 356 M N -1.198 118.456 119.600 0.089 0.000 2.080 356 M HA -0.303 4.179 4.480 0.004 0.000 0.260 356 M C 1.413 177.594 176.300 -0.197 0.000 1.068 356 M CA 1.993 57.235 55.300 -0.097 0.000 1.109 356 M CB -0.384 32.136 32.600 -0.133 0.000 1.342 356 M HN 0.356 nan 8.290 nan 0.000 0.405 357 Y N -0.631 119.679 120.300 0.018 0.000 2.561 357 Y HA 0.006 4.558 4.550 0.003 0.000 0.291 357 Y C 1.814 177.724 175.900 0.016 0.000 1.141 357 Y CA 0.643 58.761 58.100 0.029 0.000 1.303 357 Y CB -0.028 38.467 38.460 0.058 0.000 1.015 357 Y HN 0.268 nan 8.280 nan 0.000 0.547 358 M N -1.009 118.640 119.600 0.081 0.000 2.561 358 M HA 0.252 4.734 4.480 0.004 0.000 0.238 358 M C 1.431 177.693 176.300 -0.064 0.000 1.131 358 M CA 0.741 56.054 55.300 0.022 0.000 1.046 358 M CB -0.905 31.707 32.600 0.020 0.000 1.532 358 M HN 0.366 nan 8.290 nan 0.000 0.497 359 G N 1.302 110.034 108.800 -0.113 0.000 2.221 359 G HA2 -0.256 3.706 3.960 0.004 0.000 0.265 359 G HA3 -0.256 3.706 3.960 0.004 0.000 0.265 359 G C 0.908 175.674 174.900 -0.223 0.000 1.041 359 G CA 0.293 45.313 45.100 -0.133 0.000 0.807 359 G HN 0.322 nan 8.290 nan 0.000 0.502 360 K N 0.270 120.411 120.400 -0.431 0.000 2.356 360 K HA 0.049 4.371 4.320 0.004 0.000 0.195 360 K C 1.333 177.591 176.600 -0.570 0.000 1.037 360 K CA 0.484 56.403 56.287 -0.614 0.000 1.014 360 K CB -0.016 31.842 32.500 -1.070 0.000 0.815 360 K HN 0.807 nan 8.250 nan 0.000 0.507 361 N N 0.955 119.391 118.700 -0.441 0.000 2.530 361 N HA 0.044 4.786 4.740 0.004 0.000 0.277 361 N C -0.769 174.670 175.510 -0.118 0.000 1.168 361 N CA 0.127 53.114 53.050 -0.105 0.000 0.979 361 N CB 0.966 39.491 38.487 0.064 0.000 1.141 361 N HN -0.304 nan 8.380 nan 0.000 0.459 362 T N 0.584 115.058 114.554 -0.134 0.000 2.791 362 T HA 0.619 4.972 4.350 0.004 0.000 0.288 362 T C 0.543 175.023 174.700 -0.366 0.000 0.999 362 T CA 0.287 62.187 62.100 -0.333 0.000 0.952 362 T CB 0.719 69.299 68.868 -0.480 0.000 0.938 362 T HN 0.943 nan 8.240 nan 0.000 0.444 363 G N 3.180 111.775 108.800 -0.342 0.000 2.642 363 G HA2 -0.177 3.786 3.960 0.004 0.000 0.231 363 G HA3 -0.177 3.786 3.960 0.004 0.000 0.231 363 G C -0.466 174.395 174.900 -0.065 0.000 1.338 363 G CA -0.479 44.501 45.100 -0.200 0.000 0.883 363 G HN 0.847 nan 8.290 nan 0.000 0.570 364 K N 0.385 120.775 120.400 -0.018 0.000 2.349 364 K HA 0.530 4.853 4.320 0.004 0.000 0.288 364 K C 0.704 177.343 176.600 0.066 0.000 1.058 364 K CA -0.348 55.970 56.287 0.050 0.000 0.953 364 K CB 0.069 32.623 32.500 0.091 0.000 0.997 364 K HN 0.465 nan 8.250 nan 0.000 0.477 365 I N 5.317 125.944 120.570 0.094 0.000 2.517 365 I HA 0.070 4.242 4.170 0.004 0.000 0.285 365 I C -0.461 175.718 176.117 0.103 0.000 1.106 365 I CA -0.356 61.022 61.300 0.131 0.000 1.402 365 I CB 0.544 38.609 38.000 0.108 0.000 1.399 365 I HN 0.260 nan 8.210 nan 0.000 0.535 366 V N 7.305 127.304 119.914 0.143 0.000 2.709 366 V HA 0.427 4.549 4.120 0.004 0.000 0.308 366 V C -0.142 176.077 176.094 0.208 0.000 1.062 366 V CA -0.723 61.660 62.300 0.139 0.000 0.901 366 V CB 2.365 34.236 31.823 0.079 0.000 1.003 366 V HN 0.358 nan 8.190 nan 0.000 0.425 367 V N 2.986 123.001 119.914 0.169 0.000 2.513 367 V HA 0.468 4.590 4.120 0.004 0.000 0.299 367 V C -0.104 176.115 176.094 0.208 0.000 1.035 367 V CA -0.572 61.819 62.300 0.151 0.000 0.889 367 V CB 1.836 33.635 31.823 -0.040 0.000 0.988 367 V HN 0.971 nan 8.190 nan 0.000 0.440 368 E N 3.951 124.249 120.200 0.163 0.000 2.175 368 E HA 0.500 4.852 4.350 0.004 0.000 0.278 368 E C -1.249 175.290 176.600 -0.101 0.000 0.969 368 E CA -0.623 55.763 56.400 -0.024 0.000 0.796 368 E CB 1.253 30.963 29.700 0.016 0.000 1.104 368 E HN 0.621 nan 8.360 nan 0.000 0.395 369 L N 7.515 128.625 121.223 -0.188 0.000 2.360 369 L HA 0.385 4.727 4.340 0.004 0.000 0.265 369 L C -2.109 174.708 176.870 -0.089 0.000 1.066 369 L CA -2.027 52.763 54.840 -0.084 0.000 0.929 369 L CB 0.624 42.663 42.059 -0.033 0.000 1.306 369 L HN 0.363 nan 8.230 nan 0.000 0.434 370 P HA 0.209 nan 4.420 nan 0.000 0.274 370 P C -0.865 176.398 177.300 -0.062 0.000 1.231 370 P CA 0.295 63.282 63.100 -0.188 0.000 0.790 370 P CB 1.039 32.670 31.700 -0.115 0.000 0.951 371 H N 0.000 119.012 119.070 -0.097 0.000 2.539 371 H HA 0.000 4.558 4.556 0.004 0.000 0.296 371 H CA 0.000 56.011 56.048 -0.061 0.000 1.023 371 H CB 0.000 29.721 29.762 -0.069 0.000 1.292 371 H HN 0.000 nan 8.280 nan 0.000 0.496