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 1uzh_1_K DATA FIRST_RESID 7 DATA SEQUENCE TKAGAGFKAG VKDYRLTYYT PDYVVRDTDI LAAFRMTPQP GVPPEECGAA DATA SEQUENCE VAAESSTGTW TTVWTDGLTS LDRYKGRCYD IEPVPGEDNQ YIAYVAYXID DATA SEQUENCE LFEEGSVTNM FTSIVGNVFG FKALRALRLE DLRIPPAYVK TFVGXPHGIQ DATA SEQUENCE VERDKLNKYG RGLLGCTIKP KLGLSAKNYG RAVYECLRGG LDFTXDDENV DATA SEQUENCE NSQPFMRWRD RFLFVAEAIY KAQAETGEVK GHYLNATAGT CEEMMKRAVX DATA SEQUENCE AKELGVPIIM HDYLTGGFTA NTSLAIYCRD NGLLLHIHRA MHAVIDRQRN DATA SEQUENCE HGIHFRVLAK ALRMSGGDHL HSGTVVGKLE GEREVTLGFV DLMRDDYVEK DATA SEQUENCE DRSRGIYFTQ DWXSMPGVMP VASGGIHVWH MPALVEIFGD DACLQFGGGT DATA SEQUENCE LGHPWGNAPG AAANRVALEA CTQARNEGRD LAREGGDVIR SAcKWSPELA DATA SEQUENCE AAcEVWKEIK FEFDTIDKL 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.700 174.700 0.001 0.000 1.109 7 T CA 0.000 62.100 62.100 0.001 0.000 1.349 7 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 8 K N 2.206 122.606 120.400 0.000 0.000 2.401 8 K HA 0.663 4.983 4.320 0.000 0.000 0.278 8 K C 0.531 177.132 176.600 0.002 0.000 1.018 8 K CA 0.112 56.399 56.287 0.000 0.000 0.981 8 K CB 0.704 33.203 32.500 -0.001 0.000 0.933 8 K HN 0.450 nan 8.250 nan 0.000 0.477 9 A N 2.690 125.511 122.820 0.002 0.000 2.450 9 A HA 0.354 4.674 4.320 0.000 0.000 0.255 9 A C 0.722 178.310 177.584 0.007 0.000 1.096 9 A CA 0.015 52.056 52.037 0.005 0.000 0.778 9 A CB 0.255 19.258 19.000 0.005 0.000 1.031 9 A HN 0.819 nan 8.150 nan 0.000 0.494 10 G N 0.493 109.299 108.800 0.011 0.000 2.489 10 G HA2 0.515 4.475 3.960 0.000 0.000 0.271 10 G HA3 0.515 4.475 3.960 0.000 0.000 0.271 10 G C 0.535 175.446 174.900 0.017 0.000 1.427 10 G CA -0.035 45.072 45.100 0.012 0.000 1.057 10 G HN 1.601 nan 8.290 nan 0.000 0.532 11 A N -0.564 122.268 122.820 0.020 0.000 2.515 11 A HA 0.562 4.882 4.320 0.000 0.000 0.263 11 A C 0.812 178.426 177.584 0.049 0.000 1.096 11 A CA 0.539 52.593 52.037 0.027 0.000 0.769 11 A CB -0.501 18.512 19.000 0.023 0.000 1.040 11 A HN 1.230 nan 8.150 nan 0.000 0.505 12 G N 0.684 109.519 108.800 0.057 0.000 2.820 12 G HA2 0.534 4.494 3.960 0.000 0.000 0.291 12 G HA3 0.534 4.494 3.960 0.000 0.000 0.291 12 G C -0.678 174.320 174.900 0.163 0.000 1.323 12 G CA -0.722 44.437 45.100 0.098 0.000 1.055 12 G HN 0.693 nan 8.290 nan 0.000 0.520 13 F N 0.983 120.956 119.950 0.038 0.000 2.445 13 F HA 0.526 5.053 4.527 0.000 0.000 0.359 13 F C 0.342 176.159 175.800 0.028 0.000 1.101 13 F CA -0.946 57.087 58.000 0.056 0.000 1.177 13 F CB 0.927 39.989 39.000 0.103 0.000 1.110 13 F HN 0.197 nan 8.300 nan 0.000 0.522 14 K N 6.245 126.395 120.400 -0.417 0.000 2.483 14 K HA 0.662 4.982 4.320 0.000 0.000 0.256 14 K C -0.843 175.333 176.600 -0.706 0.000 0.961 14 K CA -0.724 55.233 56.287 -0.550 0.000 0.873 14 K CB 1.118 33.484 32.500 -0.223 0.000 1.107 14 K HN 0.810 nan 8.250 nan 0.000 0.432 15 A N 2.678 124.953 122.820 -0.909 0.000 2.445 15 A HA 0.630 4.950 4.320 0.000 0.000 0.242 15 A C 0.437 177.886 177.584 -0.225 0.000 1.075 15 A CA 0.832 52.564 52.037 -0.508 0.000 0.777 15 A CB 0.127 18.927 19.000 -0.333 0.000 1.013 15 A HN 1.013 nan 8.150 nan 0.000 0.493 16 G N -0.861 107.858 108.800 -0.134 0.000 2.381 16 G HA2 0.319 4.279 3.960 0.000 0.000 0.672 16 G HA3 0.319 4.279 3.960 0.000 0.000 0.672 16 G C -0.911 173.918 174.900 -0.117 0.000 1.324 16 G CA -0.456 44.582 45.100 -0.105 0.000 0.975 16 G HN 1.415 nan 8.290 nan 0.000 0.593 17 V N 1.561 121.432 119.914 -0.072 0.000 2.498 17 V HA 0.620 4.740 4.120 0.000 0.000 0.279 17 V C 0.737 176.796 176.094 -0.059 0.000 1.048 17 V CA 0.733 62.994 62.300 -0.064 0.000 0.967 17 V CB 1.035 32.889 31.823 0.052 0.000 0.988 17 V HN 1.065 nan 8.190 nan 0.000 0.473 18 K N 2.021 122.367 120.400 -0.090 0.000 2.439 18 K HA 0.635 4.955 4.320 0.000 0.000 0.260 18 K C -1.430 175.110 176.600 -0.101 0.000 1.032 18 K CA -1.099 55.148 56.287 -0.066 0.000 0.882 18 K CB 1.628 34.101 32.500 -0.046 0.000 1.420 18 K HN 0.314 nan 8.250 nan 0.000 0.455 19 D N 0.745 121.119 120.400 -0.043 0.000 2.382 19 D HA 0.073 4.713 4.640 0.000 0.000 0.245 19 D C 0.462 176.782 176.300 0.032 0.000 1.120 19 D CA 0.060 54.051 54.000 -0.014 0.000 0.890 19 D CB 0.276 41.098 40.800 0.036 0.000 1.201 19 D HN 0.448 nan 8.370 nan 0.000 0.433 20 Y N 1.283 121.636 120.300 0.088 0.000 2.274 20 Y HA -0.190 4.360 4.550 0.000 0.000 0.290 20 Y C 2.356 178.381 175.900 0.207 0.000 1.145 20 Y CA 1.113 59.306 58.100 0.154 0.000 1.203 20 Y CB -0.199 38.281 38.460 0.032 0.000 0.984 20 Y HN 0.453 nan 8.280 nan 0.000 0.533 21 R N 0.311 120.973 120.500 0.270 0.000 2.193 21 R HA -0.120 4.220 4.340 0.000 0.000 0.229 21 R C 1.645 178.064 176.300 0.197 0.000 1.110 21 R CA 1.464 57.699 56.100 0.226 0.000 0.988 21 R CB -1.017 29.355 30.300 0.120 0.000 0.871 21 R HN 0.349 nan 8.270 nan 0.000 0.458 22 L N 0.738 122.044 121.223 0.138 0.000 2.191 22 L HA -0.076 4.264 4.340 0.000 0.000 0.212 22 L C 1.455 178.339 176.870 0.022 0.000 1.103 22 L CA 1.418 56.302 54.840 0.073 0.000 0.769 22 L CB -0.150 41.935 42.059 0.043 0.000 0.908 22 L HN 0.319 nan 8.230 nan 0.000 0.438 23 T N -3.235 111.325 114.554 0.011 0.000 2.987 23 T HA 0.062 4.412 4.350 0.000 0.000 0.248 23 T C 0.924 175.402 174.700 -0.370 0.000 0.997 23 T CA 0.207 62.164 62.100 -0.238 0.000 1.013 23 T CB 0.222 68.846 68.868 -0.406 0.000 1.077 23 T HN 0.122 nan 8.240 nan 0.000 0.483 24 Y N -0.396 119.947 120.300 0.071 0.000 2.481 24 Y HA 0.421 4.972 4.550 0.000 0.000 0.247 24 Y C -0.033 175.922 175.900 0.092 0.000 1.151 24 Y CA -1.132 56.995 58.100 0.045 0.000 1.238 24 Y CB 0.524 39.007 38.460 0.037 0.000 1.179 24 Y HN 0.159 nan 8.280 nan 0.000 0.524 25 Y N 2.264 122.613 120.300 0.081 0.000 2.385 25 Y HA 0.422 4.972 4.550 0.000 0.000 0.341 25 Y C -0.023 175.896 175.900 0.031 0.000 0.965 25 Y CA -1.483 56.644 58.100 0.046 0.000 1.180 25 Y CB 0.697 39.178 38.460 0.035 0.000 1.139 25 Y HN 0.035 nan 8.280 nan 0.000 0.502 26 T N 5.565 119.947 114.554 -0.287 0.000 3.327 26 T HA 0.275 4.625 4.350 0.000 0.000 0.373 26 T C -2.343 172.210 174.700 -0.246 0.000 1.589 26 T CA -1.797 60.155 62.100 -0.248 0.000 1.497 26 T CB 1.021 69.821 68.868 -0.112 0.000 1.032 26 T HN 0.463 nan 8.240 nan 0.000 0.640 27 P HA 0.054 nan 4.420 nan 0.000 0.234 27 P C 0.198 177.464 177.300 -0.057 0.000 1.167 27 P CA 0.686 63.611 63.100 -0.292 0.000 0.763 27 P CB 0.248 31.710 31.700 -0.396 0.000 0.835 28 D N -1.993 118.383 120.400 -0.040 0.000 2.369 28 D HA 0.005 4.645 4.640 0.000 0.000 0.211 28 D C 0.385 176.711 176.300 0.042 0.000 1.077 28 D CA -0.332 53.669 54.000 0.002 0.000 0.842 28 D CB -0.456 40.333 40.800 -0.017 0.000 0.947 28 D HN 0.179 nan 8.370 nan 0.000 0.509 29 Y N 2.007 122.276 120.300 -0.051 0.000 2.620 29 Y HA 0.089 4.639 4.550 0.000 0.000 0.330 29 Y C -0.094 175.747 175.900 -0.098 0.000 1.186 29 Y CA -0.219 57.839 58.100 -0.070 0.000 1.467 29 Y CB 0.559 38.981 38.460 -0.062 0.000 1.262 29 Y HN -0.332 nan 8.280 nan 0.000 0.550 30 V N 8.752 128.260 119.914 -0.677 0.000 2.368 30 V HA 0.168 4.288 4.120 0.000 0.000 0.266 30 V C -0.119 175.327 176.094 -1.079 0.000 1.045 30 V CA -0.721 61.194 62.300 -0.641 0.000 0.899 30 V CB 0.481 32.078 31.823 -0.378 0.000 1.006 30 V HN 0.736 nan 8.190 nan 0.000 0.470 31 V N 4.433 123.860 119.914 -0.811 0.000 2.763 31 V HA 0.345 4.465 4.120 0.000 0.000 0.306 31 V C 0.456 176.323 176.094 -0.378 0.000 1.059 31 V CA -0.368 61.558 62.300 -0.622 0.000 1.138 31 V CB 0.144 31.674 31.823 -0.489 0.000 0.940 31 V HN 0.848 nan 8.190 nan 0.000 0.489 32 R N 3.063 123.432 120.500 -0.218 0.000 2.532 32 R HA 0.346 4.686 4.340 0.000 0.000 0.272 32 R C 1.055 177.304 176.300 -0.085 0.000 1.032 32 R CA -0.052 55.973 56.100 -0.124 0.000 1.089 32 R CB 0.738 31.012 30.300 -0.044 0.000 1.098 32 R HN 0.893 nan 8.270 nan 0.000 0.526 33 D N 0.202 120.564 120.400 -0.063 0.000 2.264 33 D HA -0.132 4.508 4.640 0.000 0.000 0.208 33 D C 1.051 177.335 176.300 -0.027 0.000 0.966 33 D CA 1.340 55.313 54.000 -0.044 0.000 0.864 33 D CB -0.039 40.744 40.800 -0.029 0.000 0.933 33 D HN 0.618 nan 8.370 nan 0.000 0.499 34 T N -2.167 112.381 114.554 -0.011 0.000 3.060 34 T HA 0.018 4.368 4.350 0.000 0.000 0.249 34 T C 0.454 175.163 174.700 0.015 0.000 1.079 34 T CA -0.477 61.630 62.100 0.013 0.000 1.013 34 T CB 0.159 69.047 68.868 0.034 0.000 0.975 34 T HN -0.206 nan 8.240 nan 0.000 0.518 35 D N 1.810 122.216 120.400 0.009 0.000 2.414 35 D HA 0.288 4.928 4.640 0.000 0.000 0.242 35 D C -0.152 176.137 176.300 -0.018 0.000 1.129 35 D CA -0.319 53.705 54.000 0.039 0.000 0.885 35 D CB 0.609 41.438 40.800 0.049 0.000 1.198 35 D HN 0.194 nan 8.370 nan 0.000 0.437 36 I N 2.240 122.821 120.570 0.018 0.000 2.371 36 I HA 0.123 4.293 4.170 0.000 0.000 0.290 36 I C 0.119 176.267 176.117 0.051 0.000 1.028 36 I CA -0.088 61.154 61.300 -0.096 0.000 1.345 36 I CB 0.492 38.284 38.000 -0.347 0.000 1.407 36 I HN 0.062 nan 8.210 nan 0.000 0.501 37 L N 6.131 127.253 121.223 -0.169 0.000 2.334 37 L HA 0.868 5.209 4.340 0.000 0.000 0.276 37 L C -0.066 176.688 176.870 -0.193 0.000 1.014 37 L CA -0.779 53.957 54.840 -0.175 0.000 0.815 37 L CB 1.567 43.284 42.059 -0.569 0.000 1.268 37 L HN 0.659 nan 8.230 nan 0.000 0.428 38 A N 2.062 124.985 122.820 0.173 0.000 2.365 38 A HA 0.882 5.202 4.320 0.000 0.000 0.318 38 A C -0.678 177.022 177.584 0.193 0.000 1.091 38 A CA -0.551 51.549 52.037 0.105 0.000 0.763 38 A CB 1.737 20.750 19.000 0.022 0.000 1.248 38 A HN 0.754 nan 8.150 nan 0.000 0.442 39 A N 1.751 124.550 122.820 -0.035 0.000 2.277 39 A HA 0.702 5.022 4.320 0.000 0.000 0.318 39 A C -1.166 176.088 177.584 -0.549 0.000 1.339 39 A CA -0.297 51.492 52.037 -0.412 0.000 0.875 39 A CB -0.192 18.402 19.000 -0.677 0.000 1.158 39 A HN 0.609 nan 8.150 nan 0.000 0.514 40 F N 1.625 121.392 119.950 -0.305 0.000 2.415 40 F HA 0.432 4.959 4.527 0.000 0.000 0.348 40 F C 1.038 176.695 175.800 -0.239 0.000 1.119 40 F CA -0.276 57.576 58.000 -0.247 0.000 1.069 40 F CB 1.447 40.311 39.000 -0.227 0.000 1.124 40 F HN 0.597 nan 8.300 nan 0.000 0.472 41 R N 5.721 126.210 120.500 -0.017 0.000 2.248 41 R HA 0.371 4.711 4.340 0.000 0.000 0.337 41 R C -0.778 175.535 176.300 0.022 0.000 1.085 41 R CA -0.233 55.867 56.100 0.000 0.000 0.934 41 R CB 0.406 30.707 30.300 0.002 0.000 1.034 41 R HN 0.849 nan 8.270 nan 0.000 0.465 42 M N 3.965 123.588 119.600 0.038 0.000 2.311 42 M HA 0.300 4.780 4.480 0.000 0.000 0.325 42 M C -1.323 175.030 176.300 0.088 0.000 1.061 42 M CA -0.238 55.070 55.300 0.013 0.000 0.957 42 M CB 2.194 34.774 32.600 -0.033 0.000 1.646 42 M HN 0.399 nan 8.290 nan 0.000 0.434 43 T N 6.409 120.998 114.554 0.059 0.000 2.963 43 T HA 0.480 4.830 4.350 0.000 0.000 0.343 43 T C -2.650 172.090 174.700 0.066 0.000 1.146 43 T CA -1.115 61.037 62.100 0.085 0.000 1.016 43 T CB 0.798 69.708 68.868 0.069 0.000 1.046 43 T HN 0.463 nan 8.240 nan 0.000 0.496 44 P HA 0.188 nan 4.420 nan 0.000 0.274 44 P C 0.071 177.396 177.300 0.043 0.000 1.237 44 P CA -0.674 62.447 63.100 0.035 0.000 0.793 44 P CB 0.604 32.313 31.700 0.014 0.000 0.977 45 Q N 1.658 121.475 119.800 0.028 0.000 2.417 45 Q HA 0.183 4.523 4.340 0.000 0.000 0.241 45 Q C -2.002 174.015 176.000 0.029 0.000 1.008 45 Q CA -1.412 54.409 55.803 0.029 0.000 0.901 45 Q CB -0.719 28.035 28.738 0.027 0.000 1.259 45 Q HN 0.320 nan 8.270 nan 0.000 0.489 46 P HA -0.046 nan 4.420 nan 0.000 0.262 46 P C 0.520 177.831 177.300 0.019 0.000 1.182 46 P CA 1.143 64.258 63.100 0.025 0.000 0.761 46 P CB 0.200 31.912 31.700 0.021 0.000 0.795 47 G N 1.441 110.251 108.800 0.016 0.000 2.176 47 G HA2 -0.208 3.752 3.960 0.000 0.000 0.253 47 G HA3 -0.208 3.752 3.960 0.000 0.000 0.253 47 G C -0.023 174.879 174.900 0.003 0.000 0.979 47 G CA -0.144 44.962 45.100 0.010 0.000 0.641 47 G HN 0.530 nan 8.290 nan 0.000 0.530 48 V N 2.721 122.634 119.914 -0.002 0.000 2.333 48 V HA 0.436 4.556 4.120 0.000 0.000 0.274 48 V C -1.575 174.484 176.094 -0.058 0.000 1.028 48 V CA -1.555 60.734 62.300 -0.018 0.000 0.851 48 V CB 1.337 33.154 31.823 -0.010 0.000 1.000 48 V HN 0.133 nan 8.190 nan 0.000 0.456 49 P HA 0.121 nan 4.420 nan 0.000 0.266 49 P C -1.826 175.329 177.300 -0.242 0.000 1.195 49 P CA -1.147 61.869 63.100 -0.140 0.000 0.768 49 P CB 0.209 31.834 31.700 -0.124 0.000 0.838 50 P HA -0.195 nan 4.420 nan 0.000 0.218 50 P C 0.936 177.946 177.300 -0.484 0.000 1.148 50 P CA 1.599 64.342 63.100 -0.596 0.000 0.822 50 P CB 0.175 31.166 31.700 -1.182 0.000 0.784 51 E N -0.038 119.860 120.200 -0.502 0.000 2.110 51 E HA -0.195 4.155 4.350 0.000 0.000 0.193 51 E C 2.110 178.456 176.600 -0.424 0.000 0.988 51 E CA 1.171 57.151 56.400 -0.701 0.000 0.804 51 E CB -0.597 28.582 29.700 -0.868 0.000 0.745 51 E HN 0.277 nan 8.360 nan 0.000 0.458 52 E N -0.005 120.043 120.200 -0.253 0.000 2.107 52 E HA -0.109 4.242 4.350 0.000 0.000 0.191 52 E C 1.815 178.338 176.600 -0.128 0.000 0.982 52 E CA 0.804 57.141 56.400 -0.105 0.000 0.809 52 E CB -0.493 29.187 29.700 -0.033 0.000 0.756 52 E HN 0.272 nan 8.360 nan 0.000 0.459 53 C N -0.315 118.871 119.300 -0.191 0.000 2.432 53 C HA 0.031 4.491 4.460 0.000 0.000 0.277 53 C C 2.669 177.480 174.990 -0.298 0.000 1.249 53 C CA 1.426 60.309 59.018 -0.225 0.000 1.725 53 C CB -1.363 26.253 27.740 -0.207 0.000 2.028 53 C HN 0.661 nan 8.230 nan 0.000 0.477 54 G N -0.268 108.366 108.800 -0.277 0.000 2.422 54 G HA2 -0.041 3.919 3.960 0.000 0.000 0.218 54 G HA3 -0.041 3.919 3.960 0.000 0.000 0.218 54 G C 1.923 176.692 174.900 -0.218 0.000 1.146 54 G CA 1.058 46.012 45.100 -0.243 0.000 0.769 54 G HN 0.702 nan 8.290 nan 0.000 0.547 55 A N 1.136 123.862 122.820 -0.156 0.000 1.898 55 A HA 0.310 4.631 4.320 0.000 0.000 0.216 55 A C 2.806 180.188 177.584 -0.337 0.000 1.181 55 A CA 2.132 54.136 52.037 -0.056 0.000 0.620 55 A CB -0.733 18.337 19.000 0.117 0.000 0.819 55 A HN 0.734 nan 8.150 nan 0.000 0.442 56 A N -0.518 121.967 122.820 -0.558 0.000 1.902 56 A HA -0.002 4.318 4.320 0.000 0.000 0.217 56 A C 2.233 179.195 177.584 -1.037 0.000 1.181 56 A CA 1.782 53.099 52.037 -1.199 0.000 0.623 56 A CB -0.949 17.495 19.000 -0.928 0.000 0.818 56 A HN 0.372 nan 8.150 nan 0.000 0.443 57 V N -0.106 119.354 119.914 -0.757 0.000 2.295 57 V HA -0.265 3.855 4.120 0.000 0.000 0.246 57 V C 3.077 178.845 176.094 -0.543 0.000 1.049 57 V CA 2.024 63.885 62.300 -0.732 0.000 1.024 57 V CB -1.263 30.073 31.823 -0.813 0.000 0.648 57 V HN 0.623 nan 8.190 nan 0.000 0.447 58 A N -0.108 122.465 122.820 -0.411 0.000 1.902 58 A HA -0.144 4.176 4.320 0.000 0.000 0.217 58 A C 2.423 179.806 177.584 -0.334 0.000 1.181 58 A CA 2.255 54.138 52.037 -0.257 0.000 0.623 58 A CB -0.823 18.106 19.000 -0.119 0.000 0.818 58 A HN 0.580 nan 8.150 nan 0.000 0.443 59 A N -0.502 121.893 122.820 -0.707 0.000 1.858 59 A HA -0.134 4.186 4.320 0.000 0.000 0.216 59 A C 1.848 179.092 177.584 -0.567 0.000 1.190 59 A CA 1.550 52.886 52.037 -1.170 0.000 0.617 59 A CB -0.385 17.741 19.000 -1.457 0.000 0.827 59 A HN 0.493 nan 8.150 nan 0.000 0.443 60 E N 0.219 120.103 120.200 -0.527 0.000 2.489 60 E HA -0.006 4.344 4.350 0.000 0.000 0.193 60 E C 1.224 177.736 176.600 -0.146 0.000 1.057 60 E CA 0.763 56.987 56.400 -0.292 0.000 0.866 60 E CB 0.020 29.470 29.700 -0.417 0.000 0.916 60 E HN 0.705 nan 8.360 nan 0.000 0.500 61 S N -0.853 114.776 115.700 -0.117 0.000 2.568 61 S HA 0.126 4.596 4.470 0.000 0.000 0.232 61 S C 1.378 176.061 174.600 0.138 0.000 0.975 61 S CA 0.223 58.455 58.200 0.052 0.000 0.949 61 S CB 0.325 63.621 63.200 0.159 0.000 0.829 61 S HN 0.136 nan 8.310 nan 0.000 0.479 62 S N 1.435 117.176 115.700 0.068 0.000 4.207 62 S HA 0.176 4.646 4.470 0.000 0.000 0.177 62 S C 1.310 175.935 174.600 0.043 0.000 0.981 62 S CA 0.593 58.852 58.200 0.098 0.000 1.097 62 S CB -0.214 63.103 63.200 0.196 0.000 1.525 62 S HN 0.522 nan 8.310 nan 0.000 0.686 63 T N -0.970 113.629 114.554 0.075 0.000 3.009 63 T HA 0.485 4.835 4.350 0.000 0.000 0.267 63 T C 0.748 175.507 174.700 0.097 0.000 0.942 63 T CA 0.333 62.490 62.100 0.094 0.000 0.883 63 T CB 0.230 69.207 68.868 0.180 0.000 1.192 63 T HN 0.719 nan 8.240 nan 0.000 0.524 64 G N 0.343 109.161 108.800 0.030 0.000 2.434 64 G HA2 0.573 4.533 3.960 0.000 0.000 0.330 64 G HA3 0.573 4.533 3.960 0.000 0.000 0.330 64 G C -0.841 174.112 174.900 0.089 0.000 1.155 64 G CA -0.280 44.856 45.100 0.060 0.000 0.917 64 G HN 0.259 nan 8.290 nan 0.000 0.493 65 T N -0.893 113.744 114.554 0.139 0.000 2.645 65 T HA 0.423 4.773 4.350 0.000 0.000 0.273 65 T C 0.700 175.529 174.700 0.215 0.000 0.960 65 T CA -0.464 61.766 62.100 0.216 0.000 1.051 65 T CB 0.783 69.738 68.868 0.144 0.000 1.366 65 T HN 0.683 nan 8.240 nan 0.000 0.536 66 W N 0.745 122.137 121.300 0.153 0.000 2.678 66 W HA 0.290 4.951 4.660 0.000 0.000 0.256 66 W C 0.325 176.811 176.519 -0.055 0.000 1.280 66 W CA 0.495 57.881 57.345 0.069 0.000 1.345 66 W CB -1.050 28.474 29.460 0.107 0.000 1.118 66 W HN 0.550 nan 8.180 nan 0.000 0.629 67 T N 0.784 114.859 114.554 -0.799 0.000 2.883 67 T HA 0.342 4.692 4.350 0.000 0.000 0.296 67 T C -0.487 173.977 174.700 -0.393 0.000 1.117 67 T CA -0.322 61.339 62.100 -0.733 0.000 1.006 67 T CB 1.855 69.901 68.868 -1.371 0.000 1.191 67 T HN -0.218 nan 8.240 nan 0.000 0.508 68 T N 2.542 116.977 114.554 -0.199 0.000 2.870 68 T HA 0.468 4.818 4.350 0.000 0.000 0.300 68 T C 0.167 174.931 174.700 0.107 0.000 0.989 68 T CA -0.357 61.737 62.100 -0.010 0.000 1.139 68 T CB 0.174 69.078 68.868 0.061 0.000 0.920 68 T HN 0.670 nan 8.240 nan 0.000 0.537 69 V N 3.087 123.024 119.914 0.037 0.000 2.581 69 V HA 0.487 4.607 4.120 0.000 0.000 0.303 69 V C 1.198 177.145 176.094 -0.246 0.000 1.041 69 V CA -1.163 61.073 62.300 -0.107 0.000 0.907 69 V CB 1.334 33.011 31.823 -0.243 0.000 0.994 69 V HN 1.050 nan 8.190 nan 0.000 0.442 70 W N 2.475 123.328 121.300 -0.745 0.000 2.425 70 W HA -0.104 4.556 4.660 0.000 0.000 0.277 70 W C 1.465 177.744 176.519 -0.399 0.000 1.231 70 W CA 1.504 58.236 57.345 -1.021 0.000 1.248 70 W CB -1.656 26.849 29.460 -1.591 0.000 1.117 70 W HN 0.753 nan 8.180 nan 0.000 0.568 71 T N -0.865 113.043 114.554 -1.078 0.000 2.929 71 T HA -0.221 4.129 4.350 0.000 0.000 0.271 71 T C 1.138 175.612 174.700 -0.377 0.000 1.085 71 T CA 1.599 63.126 62.100 -0.954 0.000 1.125 71 T CB -0.632 67.609 68.868 -1.045 0.000 0.874 71 T HN -0.063 nan 8.240 nan 0.000 0.494 72 D N 2.124 122.380 120.400 -0.242 0.000 2.149 72 D HA -0.077 4.563 4.640 0.000 0.000 0.194 72 D C 2.371 178.649 176.300 -0.037 0.000 1.001 72 D CA 1.524 55.467 54.000 -0.095 0.000 0.849 72 D CB -0.983 39.799 40.800 -0.031 0.000 0.939 72 D HN 0.599 nan 8.370 nan 0.000 0.449 73 G N 0.300 109.096 108.800 -0.005 0.000 2.470 73 G HA2 -0.177 3.783 3.960 0.000 0.000 0.220 73 G HA3 -0.177 3.783 3.960 0.000 0.000 0.220 73 G C 1.677 176.604 174.900 0.045 0.000 1.121 73 G CA 0.132 45.261 45.100 0.048 0.000 0.766 73 G HN 0.284 nan 8.290 nan 0.000 0.553 74 L N -0.350 120.883 121.223 0.017 0.000 2.291 74 L HA 0.128 4.468 4.340 0.000 0.000 0.214 74 L C 1.839 178.720 176.870 0.018 0.000 1.120 74 L CA 0.657 55.511 54.840 0.024 0.000 0.799 74 L CB -0.079 41.975 42.059 -0.007 0.000 0.925 74 L HN 0.260 nan 8.230 nan 0.000 0.446 75 T N -2.539 112.024 114.554 0.016 0.000 2.718 75 T HA 0.291 4.642 4.350 0.000 0.000 0.267 75 T C -0.435 174.315 174.700 0.084 0.000 0.957 75 T CA -0.467 61.672 62.100 0.065 0.000 1.025 75 T CB 1.892 70.789 68.868 0.049 0.000 1.355 75 T HN -0.107 nan 8.240 nan 0.000 0.572 76 S N 1.476 117.265 115.700 0.148 0.000 2.667 76 S HA 0.376 4.846 4.470 0.000 0.000 0.304 76 S C 0.789 175.438 174.600 0.081 0.000 1.135 76 S CA -0.712 57.527 58.200 0.065 0.000 1.125 76 S CB 0.428 63.622 63.200 -0.009 0.000 0.996 76 S HN 0.562 nan 8.310 nan 0.000 0.474 77 L N 4.263 125.513 121.223 0.045 0.000 2.083 77 L HA 0.020 4.360 4.340 0.000 0.000 0.209 77 L C 1.784 178.628 176.870 -0.045 0.000 1.083 77 L CA 1.886 56.743 54.840 0.028 0.000 0.752 77 L CB -0.542 41.501 42.059 -0.027 0.000 0.899 77 L HN 0.620 nan 8.230 nan 0.000 0.433 78 D N -0.882 119.468 120.400 -0.083 0.000 2.133 78 D HA -0.249 4.391 4.640 0.000 0.000 0.195 78 D C 2.311 178.519 176.300 -0.153 0.000 0.997 78 D CA 1.160 55.090 54.000 -0.117 0.000 0.840 78 D CB -0.094 40.651 40.800 -0.092 0.000 0.947 78 D HN 0.306 nan 8.370 nan 0.000 0.452 79 R N -0.950 119.417 120.500 -0.222 0.000 2.115 79 R HA -0.105 4.235 4.340 0.000 0.000 0.226 79 R C 1.463 177.478 176.300 -0.474 0.000 1.100 79 R CA 0.977 56.828 56.100 -0.415 0.000 0.980 79 R CB 0.055 29.954 30.300 -0.668 0.000 0.875 79 R HN 0.236 nan 8.270 nan 0.000 0.445 80 Y N 0.576 120.854 120.300 -0.038 0.000 2.535 80 Y HA 0.133 4.683 4.550 0.000 0.000 0.266 80 Y C 0.246 176.135 175.900 -0.017 0.000 1.088 80 Y CA -0.174 57.908 58.100 -0.029 0.000 1.285 80 Y CB 0.123 38.565 38.460 -0.031 0.000 1.166 80 Y HN -0.071 nan 8.280 nan 0.000 0.525 81 K N 1.415 121.869 120.400 0.090 0.000 2.485 81 K HA 0.247 4.568 4.320 0.000 0.000 0.277 81 K C 0.600 177.230 176.600 0.050 0.000 0.990 81 K CA 0.220 56.571 56.287 0.107 0.000 0.994 81 K CB 0.486 32.971 32.500 -0.026 0.000 0.906 81 K HN 0.156 nan 8.250 nan 0.000 0.488 82 G N 2.584 111.454 108.800 0.117 0.000 2.483 82 G HA2 0.200 4.160 3.960 0.000 0.000 0.248 82 G HA3 0.200 4.160 3.960 0.000 0.000 0.248 82 G C -0.773 174.100 174.900 -0.045 0.000 1.248 82 G CA -0.866 44.185 45.100 -0.080 0.000 0.838 82 G HN 0.659 nan 8.290 nan 0.000 0.566 83 R N 0.551 120.945 120.500 -0.175 0.000 2.483 83 R HA 0.265 4.605 4.340 0.000 0.000 0.303 83 R C -0.996 175.334 176.300 0.050 0.000 0.987 83 R CA -0.648 55.393 56.100 -0.099 0.000 0.881 83 R CB 1.708 31.797 30.300 -0.352 0.000 1.177 83 R HN 0.520 nan 8.270 nan 0.000 0.451 84 C N 5.220 124.581 119.300 0.101 0.000 2.520 84 C HA 0.185 4.645 4.460 0.000 0.000 0.369 84 C C 1.045 176.156 174.990 0.201 0.000 1.244 84 C CA -0.397 58.712 59.018 0.152 0.000 1.677 84 C CB -1.205 26.640 27.740 0.175 0.000 2.324 84 C HN 0.980 nan 8.230 nan 0.000 0.557 85 Y N 2.083 122.472 120.300 0.149 0.000 2.444 85 Y HA 0.526 5.076 4.550 0.000 0.000 0.249 85 Y C 0.209 176.185 175.900 0.127 0.000 1.134 85 Y CA -0.415 57.748 58.100 0.106 0.000 1.261 85 Y CB -0.017 38.561 38.460 0.197 0.000 1.143 85 Y HN 0.535 nan 8.280 nan 0.000 0.523 86 D N 0.417 120.741 120.400 -0.127 0.000 2.745 86 D HA 0.440 5.080 4.640 0.000 0.000 0.221 86 D C -1.725 174.680 176.300 0.174 0.000 1.237 86 D CA -0.389 53.618 54.000 0.012 0.000 0.781 86 D CB 1.752 42.460 40.800 -0.153 0.000 1.575 86 D HN 0.170 nan 8.370 nan 0.000 0.482 87 I N 2.594 123.295 120.570 0.218 0.000 2.478 87 I HA 0.313 4.483 4.170 0.000 0.000 0.287 87 I C -0.581 175.670 176.117 0.224 0.000 1.042 87 I CA -0.685 60.736 61.300 0.203 0.000 1.067 87 I CB 1.913 39.962 38.000 0.082 0.000 1.233 87 I HN 0.237 nan 8.210 nan 0.000 0.431 88 E N 7.541 127.903 120.200 0.271 0.000 2.183 88 E HA 0.501 4.852 4.350 0.000 0.000 0.271 88 E C -2.697 174.041 176.600 0.229 0.000 0.919 88 E CA -2.251 54.286 56.400 0.228 0.000 0.781 88 E CB 1.379 31.205 29.700 0.210 0.000 1.140 88 E HN 0.202 nan 8.360 nan 0.000 0.402 89 P HA -0.020 nan 4.420 nan 0.000 0.269 89 P C -0.331 176.946 177.300 -0.039 0.000 1.215 89 P CA -0.332 62.771 63.100 0.006 0.000 0.780 89 P CB 0.721 32.418 31.700 -0.005 0.000 0.898 90 V N 4.807 124.641 119.914 -0.133 0.000 2.432 90 V HA 0.195 4.316 4.120 0.000 0.000 0.275 90 V C -1.941 174.112 176.094 -0.069 0.000 1.043 90 V CA -1.771 60.488 62.300 -0.068 0.000 0.925 90 V CB 0.597 32.382 31.823 -0.064 0.000 0.985 90 V HN 0.529 nan 8.190 nan 0.000 0.466 91 P HA 0.211 nan 4.420 nan 0.000 0.263 91 P C 0.895 178.177 177.300 -0.031 0.000 1.195 91 P CA 1.170 64.252 63.100 -0.030 0.000 0.762 91 P CB 0.463 32.151 31.700 -0.020 0.000 0.799 92 G N 1.471 110.252 108.800 -0.033 0.000 2.157 92 G HA2 -0.172 3.788 3.960 0.000 0.000 0.248 92 G HA3 -0.172 3.788 3.960 0.000 0.000 0.248 92 G C -0.160 174.719 174.900 -0.036 0.000 0.979 92 G CA -0.355 44.730 45.100 -0.026 0.000 0.650 92 G HN 0.535 nan 8.290 nan 0.000 0.529 93 E N 0.167 120.329 120.200 -0.063 0.000 2.256 93 E HA 0.369 4.719 4.350 0.000 0.000 0.268 93 E C -0.245 176.280 176.600 -0.125 0.000 0.877 93 E CA -0.776 55.574 56.400 -0.084 0.000 0.757 93 E CB 1.544 31.184 29.700 -0.100 0.000 1.183 93 E HN 0.122 nan 8.360 nan 0.000 0.418 94 D N 0.808 121.150 120.400 -0.097 0.000 2.305 94 D HA -0.051 4.589 4.640 0.000 0.000 0.206 94 D C 0.578 176.798 176.300 -0.134 0.000 0.974 94 D CA 0.706 54.650 54.000 -0.095 0.000 0.871 94 D CB 0.429 41.205 40.800 -0.039 0.000 0.947 94 D HN 0.238 nan 8.370 nan 0.000 0.516 95 N N 0.190 118.802 118.700 -0.145 0.000 2.466 95 N HA 0.043 4.783 4.740 0.000 0.000 0.272 95 N C -1.061 174.367 175.510 -0.137 0.000 1.455 95 N CA -0.022 52.971 53.050 -0.096 0.000 0.875 95 N CB 0.642 39.141 38.487 0.021 0.000 1.372 95 N HN -0.077 nan 8.380 nan 0.000 0.492 96 Q N 0.325 119.918 119.800 -0.345 0.000 2.353 96 Q HA 0.405 4.745 4.340 0.000 0.000 0.268 96 Q C -1.467 174.239 176.000 -0.490 0.000 1.045 96 Q CA -0.673 54.989 55.803 -0.236 0.000 0.811 96 Q CB 1.894 30.564 28.738 -0.112 0.000 1.305 96 Q HN 0.224 nan 8.270 nan 0.000 0.447 97 Y N 1.070 121.366 120.300 -0.008 0.000 2.512 97 Y HA 0.438 4.988 4.550 0.000 0.000 0.348 97 Y C -0.324 175.562 175.900 -0.023 0.000 0.990 97 Y CA -1.152 56.944 58.100 -0.007 0.000 1.033 97 Y CB 1.390 39.837 38.460 -0.021 0.000 1.259 97 Y HN 0.415 nan 8.280 nan 0.000 0.461 98 I N 2.669 123.318 120.570 0.132 0.000 2.297 98 I HA 0.434 4.604 4.170 0.000 0.000 0.291 98 I C 0.129 176.208 176.117 -0.064 0.000 1.033 98 I CA -0.741 60.540 61.300 -0.033 0.000 1.253 98 I CB 0.376 38.336 38.000 -0.066 0.000 1.396 98 I HN 0.699 nan 8.210 nan 0.000 0.476 99 A N 7.480 130.240 122.820 -0.100 0.000 2.274 99 A HA 0.609 4.929 4.320 0.000 0.000 0.309 99 A C -1.140 176.353 177.584 -0.153 0.000 1.226 99 A CA -0.342 51.661 52.037 -0.056 0.000 0.853 99 A CB 0.235 19.212 19.000 -0.038 0.000 1.146 99 A HN 0.532 nan 8.150 nan 0.000 0.518 100 Y N 1.620 121.872 120.300 -0.079 0.000 2.328 100 Y HA 0.479 5.029 4.550 0.000 0.000 0.337 100 Y C 0.110 175.892 175.900 -0.196 0.000 1.008 100 Y CA -0.346 57.646 58.100 -0.181 0.000 1.129 100 Y CB 1.813 39.917 38.460 -0.594 0.000 1.185 100 Y HN 0.396 nan 8.280 nan 0.000 0.476 101 V N 3.031 123.098 119.914 0.255 0.000 2.540 101 V HA 0.799 4.919 4.120 0.000 0.000 0.302 101 V C -0.341 175.899 176.094 0.244 0.000 1.035 101 V CA -1.083 61.328 62.300 0.185 0.000 0.873 101 V CB 1.592 33.444 31.823 0.049 0.000 0.992 101 V HN 0.847 nan 8.190 nan 0.000 0.428 102 A N 4.175 127.085 122.820 0.150 0.000 2.304 102 A HA 0.895 5.215 4.320 0.000 0.000 0.323 102 A C -1.311 176.159 177.584 -0.190 0.000 1.195 102 A CA -0.337 51.735 52.037 0.059 0.000 0.826 102 A CB 0.643 19.685 19.000 0.070 0.000 1.184 102 A HN 0.728 nan 8.150 nan 0.000 0.496 106 D N 1.659 122.147 120.400 0.147 0.000 2.309 106 D HA -0.025 4.615 4.640 0.000 0.000 0.212 106 D C 2.017 178.347 176.300 0.049 0.000 0.968 106 D CA 1.213 55.298 54.000 0.141 0.000 0.882 106 D CB 0.026 40.970 40.800 0.240 0.000 0.918 106 D HN 0.429 nan 8.370 nan 0.000 0.503 107 L N -0.776 120.387 121.223 -0.101 0.000 2.465 107 L HA -0.002 4.339 4.340 0.000 0.000 0.224 107 L C 0.122 176.611 176.870 -0.635 0.000 1.145 107 L CA 0.339 54.913 54.840 -0.443 0.000 0.834 107 L CB -0.147 41.490 42.059 -0.702 0.000 0.944 107 L HN -0.102 nan 8.230 nan 0.000 0.451 108 F N -0.453 119.460 119.950 -0.062 0.000 2.480 108 F HA 0.307 4.834 4.527 0.000 0.000 0.329 108 F C 0.629 176.459 175.800 0.050 0.000 1.091 108 F CA -1.182 56.774 58.000 -0.073 0.000 0.972 108 F CB 1.091 39.864 39.000 -0.379 0.000 1.150 108 F HN -0.191 nan 8.300 nan 0.000 0.467 109 E N 1.865 122.226 120.200 0.268 0.000 2.324 109 E HA 0.106 4.456 4.350 0.000 0.000 0.271 109 E C -0.741 176.008 176.600 0.248 0.000 1.028 109 E CA -0.519 55.997 56.400 0.193 0.000 0.890 109 E CB 0.547 30.313 29.700 0.110 0.000 1.004 109 E HN 0.508 nan 8.360 nan 0.000 0.431 110 E N 2.524 122.802 120.200 0.129 0.000 2.480 110 E HA 0.125 4.475 4.350 0.000 0.000 0.258 110 E C 0.898 177.264 176.600 -0.390 0.000 0.984 110 E CA 1.393 57.755 56.400 -0.063 0.000 0.930 110 E CB 0.473 30.137 29.700 -0.058 0.000 0.936 110 E HN 0.816 nan 8.360 nan 0.000 0.466 111 G N 2.691 110.830 108.800 -1.101 0.000 2.184 111 G HA2 -0.330 3.630 3.960 0.000 0.000 0.264 111 G HA3 -0.330 3.630 3.960 0.000 0.000 0.264 111 G C 0.403 174.858 174.900 -0.741 0.000 0.975 111 G CA 0.411 44.645 45.100 -1.443 0.000 0.642 111 G HN 0.548 nan 8.290 nan 0.000 0.536 112 S N -0.186 115.335 115.700 -0.298 0.000 2.528 112 S HA 0.540 5.010 4.470 0.000 0.000 0.303 112 S C 1.577 176.338 174.600 0.268 0.000 1.123 112 S CA 0.115 58.363 58.200 0.081 0.000 1.138 112 S CB 1.143 64.391 63.200 0.081 0.000 0.984 112 S HN 0.538 nan 8.310 nan 0.000 0.474 113 V N 4.792 124.842 119.914 0.227 0.000 2.343 113 V HA -0.148 3.972 4.120 0.000 0.000 0.247 113 V C 2.617 178.594 176.094 -0.195 0.000 1.051 113 V CA 2.482 64.712 62.300 -0.117 0.000 1.036 113 V CB -1.099 30.361 31.823 -0.605 0.000 0.654 113 V HN 0.831 nan 8.190 nan 0.000 0.451 114 T N 0.149 114.644 114.554 -0.098 0.000 2.620 114 T HA -0.316 4.034 4.350 0.000 0.000 0.267 114 T C 1.910 176.686 174.700 0.127 0.000 1.044 114 T CA 2.194 64.316 62.100 0.038 0.000 1.161 114 T CB -0.551 68.380 68.868 0.106 0.000 0.862 114 T HN 0.608 nan 8.240 nan 0.000 0.438 115 N N 0.341 119.135 118.700 0.157 0.000 2.142 115 N HA -0.085 4.655 4.740 0.000 0.000 0.186 115 N C 2.142 177.818 175.510 0.278 0.000 1.023 115 N CA 1.280 54.446 53.050 0.193 0.000 0.852 115 N CB -0.235 38.368 38.487 0.194 0.000 0.998 115 N HN 0.426 nan 8.380 nan 0.000 0.424 116 M N -0.225 119.589 119.600 0.356 0.000 2.080 116 M HA -0.179 4.301 4.480 0.000 0.000 0.260 116 M C 1.565 178.059 176.300 0.322 0.000 1.068 116 M CA 1.550 57.084 55.300 0.390 0.000 1.109 116 M CB -0.211 32.542 32.600 0.255 0.000 1.342 116 M HN 0.028 nan 8.290 nan 0.000 0.405 117 F N 0.757 120.713 119.950 0.011 0.000 2.134 117 F HA -0.179 4.349 4.527 0.000 0.000 0.299 117 F C 2.532 178.364 175.800 0.052 0.000 1.097 117 F CA 1.863 59.866 58.000 0.006 0.000 1.264 117 F CB -1.359 37.628 39.000 -0.022 0.000 1.001 117 F HN 0.209 nan 8.300 nan 0.000 0.479 118 T N -1.076 113.625 114.554 0.245 0.000 2.684 118 T HA -0.194 4.156 4.350 0.000 0.000 0.267 118 T C 2.348 177.111 174.700 0.105 0.000 1.036 118 T CA 1.783 63.977 62.100 0.155 0.000 1.148 118 T CB -0.509 68.436 68.868 0.129 0.000 0.863 118 T HN 0.163 nan 8.240 nan 0.000 0.436 119 S N 0.834 116.583 115.700 0.083 0.000 2.338 119 S HA 0.061 4.531 4.470 0.000 0.000 0.218 119 S C 2.076 176.695 174.600 0.032 0.000 1.032 119 S CA 0.936 59.146 58.200 0.016 0.000 0.999 119 S CB -0.340 62.805 63.200 -0.091 0.000 0.905 119 S HN 0.403 nan 8.310 nan 0.000 0.439 120 I N 1.294 121.870 120.570 0.011 0.000 2.439 120 I HA -0.046 4.125 4.170 0.000 0.000 0.251 120 I C 1.541 177.802 176.117 0.239 0.000 1.139 120 I CA 0.899 62.228 61.300 0.047 0.000 1.438 120 I CB -0.007 37.924 38.000 -0.115 0.000 1.085 120 I HN 0.248 nan 8.210 nan 0.000 0.427 121 V N -3.017 116.970 119.914 0.122 0.000 3.159 121 V HA 0.479 4.599 4.120 0.000 0.000 0.333 121 V C 1.508 177.681 176.094 0.131 0.000 1.424 121 V CA 0.253 62.660 62.300 0.179 0.000 1.125 121 V CB -0.335 31.353 31.823 -0.226 0.000 1.075 121 V HN 0.210 nan 8.190 nan 0.000 0.482 122 G N 1.682 110.573 108.800 0.151 0.000 2.434 122 G HA2 -0.122 3.838 3.960 0.000 0.000 0.214 122 G HA3 -0.122 3.838 3.960 0.000 0.000 0.214 122 G C 1.194 176.189 174.900 0.158 0.000 1.202 122 G CA 1.283 46.461 45.100 0.131 0.000 0.788 122 G HN 0.539 nan 8.290 nan 0.000 0.539 123 N N -0.556 118.262 118.700 0.197 0.000 2.360 123 N HA 0.004 4.744 4.740 0.000 0.000 0.211 123 N C 2.280 177.993 175.510 0.338 0.000 1.147 123 N CA 0.889 54.084 53.050 0.241 0.000 0.866 123 N CB 0.308 38.939 38.487 0.241 0.000 1.206 123 N HN 0.255 nan 8.380 nan 0.000 0.478 124 V N -1.074 118.986 119.914 0.244 0.000 2.594 124 V HA -0.063 4.057 4.120 0.000 0.000 0.253 124 V C 1.592 177.745 176.094 0.097 0.000 1.069 124 V CA 1.327 63.647 62.300 0.033 0.000 1.082 124 V CB -1.154 30.462 31.823 -0.344 0.000 0.680 124 V HN -0.058 nan 8.190 nan 0.000 0.469 125 F N 2.351 122.354 119.950 0.088 0.000 2.604 125 F HA 0.329 4.856 4.527 0.000 0.000 0.298 125 F C 2.286 178.206 175.800 0.199 0.000 1.131 125 F CA 0.987 59.060 58.000 0.123 0.000 1.457 125 F CB -0.620 38.439 39.000 0.099 0.000 1.095 125 F HN 0.339 nan 8.300 nan 0.000 0.574 126 G N -1.668 107.338 108.800 0.344 0.000 3.126 126 G HA2 0.037 3.997 3.960 0.000 0.000 0.224 126 G HA3 0.037 3.997 3.960 0.000 0.000 0.224 126 G C 0.150 175.133 174.900 0.138 0.000 1.142 126 G CA -0.209 45.017 45.100 0.209 0.000 0.759 126 G HN 0.012 nan 8.290 nan 0.000 0.550 127 F N 1.546 121.503 119.950 0.012 0.000 2.578 127 F HA 0.181 4.708 4.527 0.000 0.000 0.381 127 F C 1.759 177.551 175.800 -0.014 0.000 1.069 127 F CA 0.211 58.200 58.000 -0.019 0.000 1.231 127 F CB 1.073 40.031 39.000 -0.070 0.000 1.086 127 F HN -0.046 nan 8.300 nan 0.000 0.564 128 K N 2.738 123.144 120.400 0.010 0.000 2.152 128 K HA -0.167 4.153 4.320 0.000 0.000 0.206 128 K C 1.952 178.592 176.600 0.065 0.000 1.048 128 K CA 1.272 57.568 56.287 0.014 0.000 0.933 128 K CB -0.135 32.343 32.500 -0.037 0.000 0.721 128 K HN 0.715 nan 8.250 nan 0.000 0.447 129 A N 1.049 123.946 122.820 0.128 0.000 2.209 129 A HA 0.017 4.337 4.320 0.000 0.000 0.212 129 A C 0.682 178.302 177.584 0.060 0.000 1.158 129 A CA 0.525 52.624 52.037 0.103 0.000 0.742 129 A CB -0.498 18.590 19.000 0.146 0.000 0.790 129 A HN 0.243 nan 8.150 nan 0.000 0.472 130 L N -6.164 115.099 121.223 0.066 0.000 2.323 130 L HA 0.694 5.034 4.340 0.000 0.000 0.265 130 L C 0.540 177.440 176.870 0.051 0.000 1.012 130 L CA -0.798 54.061 54.840 0.031 0.000 0.820 130 L CB 1.315 43.359 42.059 -0.026 0.000 1.334 130 L HN -0.044 nan 8.230 nan 0.000 0.427 131 R N 0.964 121.494 120.500 0.050 0.000 2.225 131 R HA 0.706 5.046 4.340 0.000 0.000 0.194 131 R C -0.148 176.204 176.300 0.087 0.000 0.957 131 R CA 0.572 56.704 56.100 0.054 0.000 1.042 131 R CB 0.651 30.978 30.300 0.044 0.000 1.004 131 R HN 0.843 nan 8.270 nan 0.000 0.509 132 A N 0.922 123.818 122.820 0.127 0.000 2.594 132 A HA 0.582 4.902 4.320 0.000 0.000 0.296 132 A C -2.088 175.587 177.584 0.151 0.000 1.061 132 A CA -0.613 51.585 52.037 0.270 0.000 0.689 132 A CB 1.666 20.793 19.000 0.212 0.000 1.280 132 A HN 0.042 nan 8.150 nan 0.000 0.406 133 L N 0.943 122.236 121.223 0.117 0.000 2.493 133 L HA 0.775 5.115 4.340 0.000 0.000 0.265 133 L C -0.631 176.134 176.870 -0.174 0.000 0.954 133 L CA -0.129 54.575 54.840 -0.227 0.000 0.844 133 L CB 1.921 43.559 42.059 -0.702 0.000 1.302 133 L HN 0.808 nan 8.230 nan 0.000 0.405 134 R N 4.021 124.515 120.500 -0.010 0.000 2.532 134 R HA 0.528 4.868 4.340 0.000 0.000 0.297 134 R C -1.748 174.615 176.300 0.105 0.000 0.984 134 R CA -0.923 55.249 56.100 0.119 0.000 0.884 134 R CB 1.778 32.128 30.300 0.083 0.000 1.182 134 R HN 0.665 nan 8.270 nan 0.000 0.442 135 L N 4.556 125.875 121.223 0.159 0.000 2.315 135 L HA 0.219 4.559 4.340 0.000 0.000 0.283 135 L C 0.798 177.568 176.870 -0.168 0.000 1.089 135 L CA 0.585 55.333 54.840 -0.153 0.000 0.833 135 L CB 0.994 42.948 42.059 -0.176 0.000 1.170 135 L HN 0.670 nan 8.230 nan 0.000 0.442 136 E N 2.307 122.309 120.200 -0.330 0.000 2.166 136 E HA 0.107 4.457 4.350 0.000 0.000 0.192 136 E C -0.257 176.138 176.600 -0.341 0.000 0.967 136 E CA 0.471 56.642 56.400 -0.380 0.000 0.840 136 E CB 0.435 29.631 29.700 -0.840 0.000 0.795 136 E HN 0.696 nan 8.360 nan 0.000 0.470 137 D N -1.088 119.117 120.400 -0.326 0.000 2.648 137 D HA 0.387 5.027 4.640 0.000 0.000 0.244 137 D C -1.531 174.837 176.300 0.114 0.000 1.244 137 D CA -0.449 53.519 54.000 -0.054 0.000 0.772 137 D CB 1.391 42.191 40.800 0.000 0.000 1.379 137 D HN -0.153 nan 8.370 nan 0.000 0.428 138 L N 1.338 122.643 121.223 0.137 0.000 2.408 138 L HA 0.510 4.850 4.340 0.000 0.000 0.268 138 L C -0.229 176.561 176.870 -0.133 0.000 0.986 138 L CA -0.917 53.904 54.840 -0.032 0.000 0.820 138 L CB 2.271 44.264 42.059 -0.110 0.000 1.303 138 L HN 0.187 nan 8.230 nan 0.000 0.411 139 R N 4.277 124.464 120.500 -0.521 0.000 2.204 139 R HA 0.363 4.703 4.340 0.000 0.000 0.341 139 R C -0.902 175.181 176.300 -0.361 0.000 1.035 139 R CA -0.641 55.161 56.100 -0.497 0.000 0.887 139 R CB 0.398 30.224 30.300 -0.790 0.000 1.114 139 R HN 0.431 nan 8.270 nan 0.000 0.473 140 I N 7.647 128.007 120.570 -0.349 0.000 2.322 140 I HA 0.254 4.424 4.170 0.000 0.000 0.292 140 I C -1.964 173.997 176.117 -0.260 0.000 1.060 140 I CA -2.783 58.341 61.300 -0.293 0.000 1.309 140 I CB 0.862 38.648 38.000 -0.355 0.000 1.415 140 I HN 0.245 nan 8.210 nan 0.000 0.492 141 P HA 0.260 nan 4.420 nan 0.000 0.278 141 P C -2.274 175.012 177.300 -0.024 0.000 1.238 141 P CA -1.646 61.403 63.100 -0.085 0.000 0.794 141 P CB 0.520 32.195 31.700 -0.040 0.000 0.955 142 P HA -0.222 nan 4.420 nan 0.000 0.217 142 P C 1.464 178.807 177.300 0.072 0.000 1.151 142 P CA 2.323 65.440 63.100 0.029 0.000 0.849 142 P CB -0.421 31.302 31.700 0.039 0.000 0.787 143 A N -2.283 120.587 122.820 0.083 0.000 2.019 143 A HA -0.215 4.105 4.320 0.000 0.000 0.219 143 A C 2.164 179.864 177.584 0.194 0.000 1.164 143 A CA 1.320 53.425 52.037 0.112 0.000 0.644 143 A CB -1.559 17.498 19.000 0.094 0.000 0.805 143 A HN 0.164 nan 8.150 nan 0.000 0.449 144 Y N -0.062 120.269 120.300 0.051 0.000 2.301 144 Y HA 0.003 4.553 4.550 0.000 0.000 0.295 144 Y C 2.344 178.391 175.900 0.245 0.000 1.119 144 Y CA 0.894 59.061 58.100 0.111 0.000 1.162 144 Y CB -0.328 38.157 38.460 0.043 0.000 1.046 144 Y HN 0.040 nan 8.280 nan 0.000 0.538 145 V N 0.996 120.990 119.914 0.134 0.000 2.278 145 V HA -0.373 3.747 4.120 0.000 0.000 0.251 145 V C 2.282 178.486 176.094 0.183 0.000 1.062 145 V CA 2.254 64.620 62.300 0.110 0.000 1.038 145 V CB -0.590 31.280 31.823 0.078 0.000 0.646 145 V HN 0.266 nan 8.190 nan 0.000 0.447 146 K N 0.503 120.978 120.400 0.125 0.000 2.442 146 K HA -0.102 4.218 4.320 0.000 0.000 0.198 146 K C 2.031 178.659 176.600 0.046 0.000 1.044 146 K CA 1.586 57.927 56.287 0.090 0.000 0.948 146 K CB -0.766 31.777 32.500 0.071 0.000 0.762 146 K HN 0.782 nan 8.250 nan 0.000 0.472 147 T N -2.133 112.419 114.554 -0.003 0.000 3.129 147 T HA 0.105 4.455 4.350 0.000 0.000 0.251 147 T C 0.434 174.899 174.700 -0.391 0.000 1.117 147 T CA -0.211 61.771 62.100 -0.196 0.000 1.034 147 T CB -0.258 68.429 68.868 -0.301 0.000 0.968 147 T HN -0.166 nan 8.240 nan 0.000 0.526 148 F N 0.265 120.127 119.950 -0.148 0.000 2.450 148 F HA 0.538 5.065 4.527 0.000 0.000 0.332 148 F C 1.310 177.064 175.800 -0.077 0.000 1.093 148 F CA -1.340 56.583 58.000 -0.128 0.000 1.003 148 F CB 1.703 40.613 39.000 -0.151 0.000 1.151 148 F HN -0.263 nan 8.300 nan 0.000 0.474 149 V N 2.157 122.115 119.914 0.073 0.000 2.343 149 V HA 0.015 4.135 4.120 0.000 0.000 0.247 149 V C 1.338 177.452 176.094 0.033 0.000 1.051 149 V CA 1.560 63.877 62.300 0.028 0.000 1.036 149 V CB -1.310 30.509 31.823 -0.006 0.000 0.654 149 V HN 1.152 nan 8.190 nan 0.000 0.451 153 H N -0.670 118.374 119.070 -0.043 0.000 1.955 153 H HA 0.487 5.044 4.556 0.000 0.000 0.196 153 H C 1.018 176.332 175.328 -0.023 0.000 0.891 153 H CA 1.195 57.227 56.048 -0.027 0.000 1.001 153 H CB 0.404 30.153 29.762 -0.021 0.000 1.195 153 H HN 0.297 nan 8.280 nan 0.000 0.384 154 G N 1.197 110.046 108.800 0.082 0.000 2.746 154 G HA2 -0.209 3.751 3.960 0.000 0.000 0.685 154 G HA3 -0.209 3.751 3.960 0.000 0.000 0.685 154 G C 0.824 175.763 174.900 0.065 0.000 1.350 154 G CA -0.039 45.081 45.100 0.033 0.000 0.837 154 G HN 0.212 nan 8.290 nan 0.000 0.564 155 I N 0.380 120.976 120.570 0.043 0.000 2.113 155 I HA -0.315 3.855 4.170 0.000 0.000 0.242 155 I C 2.996 179.158 176.117 0.075 0.000 1.064 155 I CA 2.593 63.928 61.300 0.058 0.000 1.320 155 I CB -0.337 37.686 38.000 0.038 0.000 1.028 155 I HN 0.665 nan 8.210 nan 0.000 0.406 156 Q N 0.100 119.944 119.800 0.074 0.000 2.020 156 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 156 Q C 2.307 178.370 176.000 0.104 0.000 0.982 156 Q CA 1.602 57.462 55.803 0.095 0.000 0.838 156 Q CB -0.619 28.166 28.738 0.080 0.000 0.899 156 Q HN 0.353 nan 8.270 nan 0.000 0.423 157 V N 0.889 120.860 119.914 0.094 0.000 2.343 157 V HA -0.290 3.830 4.120 0.000 0.000 0.247 157 V C 2.222 178.353 176.094 0.062 0.000 1.051 157 V CA 2.097 64.454 62.300 0.095 0.000 1.036 157 V CB -0.634 31.271 31.823 0.136 0.000 0.654 157 V HN 0.463 nan 8.190 nan 0.000 0.451 158 E N 0.389 120.630 120.200 0.067 0.000 2.049 158 E HA -0.275 4.075 4.350 0.000 0.000 0.198 158 E C 2.473 179.083 176.600 0.017 0.000 1.007 158 E CA 1.665 58.087 56.400 0.035 0.000 0.809 158 E CB -0.138 29.617 29.700 0.093 0.000 0.749 158 E HN 0.492 nan 8.360 nan 0.000 0.450 159 R N 0.255 120.767 120.500 0.021 0.000 2.091 159 R HA -0.147 4.193 4.340 0.000 0.000 0.238 159 R C 2.020 178.222 176.300 -0.162 0.000 1.136 159 R CA 1.582 57.623 56.100 -0.098 0.000 0.959 159 R CB -0.239 30.053 30.300 -0.014 0.000 0.856 159 R HN 0.325 nan 8.270 nan 0.000 0.437 160 D N 0.457 120.888 120.400 0.051 0.000 2.144 160 D HA -0.117 4.523 4.640 0.000 0.000 0.200 160 D C 1.633 177.952 176.300 0.032 0.000 0.978 160 D CA 1.263 55.338 54.000 0.124 0.000 0.833 160 D CB -0.004 40.885 40.800 0.149 0.000 0.961 160 D HN 0.206 nan 8.370 nan 0.000 0.470 161 K N -0.041 120.352 120.400 -0.012 0.000 2.217 161 K HA 0.068 4.388 4.320 0.000 0.000 0.202 161 K C 2.014 178.591 176.600 -0.039 0.000 1.051 161 K CA 0.391 56.656 56.287 -0.038 0.000 0.952 161 K CB 0.190 32.629 32.500 -0.102 0.000 0.736 161 K HN 0.134 nan 8.250 nan 0.000 0.453 162 L N 0.180 121.366 121.223 -0.061 0.000 2.477 162 L HA 0.035 4.375 4.340 0.000 0.000 0.220 162 L C 0.578 177.369 176.870 -0.132 0.000 1.106 162 L CA 0.019 54.817 54.840 -0.070 0.000 0.851 162 L CB -0.262 41.767 42.059 -0.050 0.000 0.994 162 L HN 0.376 nan 8.230 nan 0.000 0.462 163 N N 1.393 119.979 118.700 -0.189 0.000 2.758 163 N HA -0.185 4.555 4.740 0.000 0.000 0.248 163 N C -0.439 174.822 175.510 -0.416 0.000 1.076 163 N CA 0.428 53.346 53.050 -0.220 0.000 0.696 163 N CB -0.366 38.103 38.487 -0.029 0.000 0.979 163 N HN 0.350 nan 8.380 nan 0.000 0.550 164 K N 1.349 121.322 120.400 -0.711 0.000 2.413 164 K HA 0.403 4.723 4.320 0.000 0.000 0.257 164 K C -1.412 174.753 176.600 -0.725 0.000 0.946 164 K CA -0.355 55.617 56.287 -0.525 0.000 0.823 164 K CB 1.047 33.380 32.500 -0.277 0.000 1.109 164 K HN 0.104 nan 8.250 nan 0.000 0.427 165 Y N -0.550 119.753 120.300 0.005 0.000 2.553 165 Y HA 0.455 5.005 4.550 0.000 0.000 0.347 165 Y C 1.010 176.914 175.900 0.007 0.000 1.019 165 Y CA -0.759 57.347 58.100 0.010 0.000 1.032 165 Y CB 2.557 41.023 38.460 0.010 0.000 1.284 165 Y HN 0.759 nan 8.280 nan 0.000 0.466 166 G N 1.396 110.300 108.800 0.173 0.000 2.176 166 G HA2 -0.167 3.793 3.960 0.000 0.000 0.232 166 G HA3 -0.167 3.793 3.960 0.000 0.000 0.232 166 G C -0.218 174.721 174.900 0.065 0.000 0.986 166 G CA 0.077 45.239 45.100 0.104 0.000 0.643 166 G HN 0.902 nan 8.290 nan 0.000 0.522 167 R N -1.203 119.331 120.500 0.057 0.000 2.728 167 R HA 0.629 4.969 4.340 0.000 0.000 0.274 167 R C 0.402 176.725 176.300 0.037 0.000 1.030 167 R CA -0.496 55.628 56.100 0.041 0.000 0.876 167 R CB 0.120 30.436 30.300 0.026 0.000 1.259 167 R HN 1.002 nan 8.270 nan 0.000 0.468 168 G N 1.249 110.074 108.800 0.042 0.000 2.554 168 G HA2 0.330 4.290 3.960 0.000 0.000 0.238 168 G HA3 0.330 4.290 3.960 0.000 0.000 0.238 168 G C -0.172 174.744 174.900 0.027 0.000 1.259 168 G CA -0.729 44.394 45.100 0.038 0.000 0.843 168 G HN 0.376 nan 8.290 nan 0.000 0.582 169 L N 0.117 121.358 121.223 0.030 0.000 2.399 169 L HA 0.488 4.828 4.340 0.000 0.000 0.266 169 L C 0.182 177.099 176.870 0.079 0.000 1.114 169 L CA -0.567 54.298 54.840 0.041 0.000 0.804 169 L CB 1.154 43.293 42.059 0.133 0.000 1.146 169 L HN 0.228 nan 8.230 nan 0.000 0.451 170 L N 1.177 122.440 121.223 0.066 0.000 2.356 170 L HA 0.732 5.072 4.340 0.000 0.000 0.277 170 L C 0.167 177.128 176.870 0.151 0.000 0.996 170 L CA -0.248 54.667 54.840 0.124 0.000 0.822 170 L CB 1.842 43.951 42.059 0.083 0.000 1.256 170 L HN 0.741 nan 8.230 nan 0.000 0.413 171 G N 0.751 109.661 108.800 0.184 0.000 3.105 171 G HA2 0.648 4.608 3.960 0.000 0.000 0.277 171 G HA3 0.648 4.608 3.960 0.000 0.000 0.277 171 G C -1.849 173.097 174.900 0.076 0.000 1.375 171 G CA -0.545 44.634 45.100 0.132 0.000 0.962 171 G HN 0.664 nan 8.290 nan 0.000 0.541 172 C N 0.057 119.341 119.300 -0.027 0.000 3.158 172 C HA 0.538 4.998 4.460 0.000 0.000 0.428 172 C C -0.339 174.612 174.990 -0.064 0.000 0.985 172 C CA -0.538 58.479 59.018 -0.001 0.000 1.240 172 C CB 0.112 27.875 27.740 0.039 0.000 1.615 172 C HN 0.866 nan 8.230 nan 0.000 0.570 173 T N 7.337 121.875 114.554 -0.026 0.000 2.814 173 T HA 0.349 4.699 4.350 0.000 0.000 0.297 173 T C 0.714 175.412 174.700 -0.003 0.000 0.956 173 T CA -0.220 61.874 62.100 -0.010 0.000 1.123 173 T CB 0.238 69.132 68.868 0.044 0.000 0.902 173 T HN 0.577 nan 8.240 nan 0.000 0.528 174 I N 3.945 124.497 120.570 -0.031 0.000 2.752 174 I HA 0.141 4.311 4.170 0.000 0.000 0.287 174 I C 0.733 176.832 176.117 -0.030 0.000 1.188 174 I CA 0.364 61.590 61.300 -0.123 0.000 1.427 174 I CB -0.143 37.553 38.000 -0.507 0.000 1.365 174 I HN 0.480 nan 8.210 nan 0.000 0.585 175 K N 6.074 126.457 120.400 -0.028 0.000 2.482 175 K HA 0.557 4.877 4.320 0.000 0.000 0.257 175 K C -2.439 174.171 176.600 0.017 0.000 0.969 175 K CA -1.611 54.691 56.287 0.025 0.000 0.842 175 K CB 1.528 34.053 32.500 0.042 0.000 1.359 175 K HN 0.282 nan 8.250 nan 0.000 0.441 176 P HA 0.123 nan 4.420 nan 0.000 0.270 176 P C 0.326 177.658 177.300 0.053 0.000 1.223 176 P CA -0.137 62.980 63.100 0.029 0.000 0.785 176 P CB 0.860 32.559 31.700 -0.003 0.000 0.923 177 K N 0.096 120.524 120.400 0.047 0.000 2.015 177 K HA -0.097 4.224 4.320 0.000 0.000 0.216 177 K C 0.800 177.457 176.600 0.094 0.000 1.052 177 K CA 1.324 57.657 56.287 0.077 0.000 0.937 177 K CB -0.332 32.196 32.500 0.047 0.000 0.719 177 K HN 0.393 nan 8.250 nan 0.000 0.446 178 L N -2.027 119.175 121.223 -0.035 0.000 2.323 178 L HA 0.425 4.765 4.340 0.000 0.000 0.265 178 L C 0.766 177.295 176.870 -0.568 0.000 1.012 178 L CA -0.323 54.358 54.840 -0.265 0.000 0.820 178 L CB 2.189 44.105 42.059 -0.239 0.000 1.334 178 L HN 0.507 nan 8.230 nan 0.000 0.427 179 G N 1.024 109.026 108.800 -1.330 0.000 2.231 179 G HA2 -0.173 3.788 3.960 0.000 0.000 0.206 179 G HA3 -0.173 3.788 3.960 0.000 0.000 0.206 179 G C -0.168 174.569 174.900 -0.272 0.000 0.996 179 G CA -0.584 44.006 45.100 -0.851 0.000 0.645 179 G HN 0.310 nan 8.290 nan 0.000 0.498 180 L N 2.376 123.582 121.223 -0.027 0.000 2.395 180 L HA 0.563 4.903 4.340 0.000 0.000 0.269 180 L C 1.479 178.547 176.870 0.330 0.000 1.133 180 L CA -0.052 54.904 54.840 0.194 0.000 0.812 180 L CB 1.408 43.656 42.059 0.315 0.000 1.125 180 L HN 0.447 nan 8.230 nan 0.000 0.452 181 S N 1.426 117.262 115.700 0.226 0.000 2.614 181 S HA 0.324 4.794 4.470 0.000 0.000 0.265 181 S C 1.049 175.753 174.600 0.174 0.000 1.303 181 S CA -0.167 58.146 58.200 0.187 0.000 1.000 181 S CB 1.575 64.830 63.200 0.091 0.000 0.935 181 S HN 0.703 nan 8.310 nan 0.000 0.551 182 A N 1.620 124.519 122.820 0.131 0.000 1.883 182 A HA -0.144 4.176 4.320 0.000 0.000 0.217 182 A C 2.113 179.682 177.584 -0.024 0.000 1.186 182 A CA 2.208 54.346 52.037 0.168 0.000 0.624 182 A CB -1.185 17.999 19.000 0.307 0.000 0.822 182 A HN 0.944 nan 8.150 nan 0.000 0.444 183 K N 0.281 120.439 120.400 -0.403 0.000 2.032 183 K HA -0.158 4.162 4.320 0.000 0.000 0.209 183 K C 1.665 178.083 176.600 -0.303 0.000 1.048 183 K CA 2.017 57.805 56.287 -0.832 0.000 0.927 183 K CB -0.337 31.727 32.500 -0.727 0.000 0.712 183 K HN 0.452 nan 8.250 nan 0.000 0.441 184 N N -0.534 118.106 118.700 -0.101 0.000 2.244 184 N HA -0.147 4.593 4.740 0.000 0.000 0.183 184 N C 1.546 177.091 175.510 0.060 0.000 1.016 184 N CA 0.972 54.019 53.050 -0.005 0.000 0.866 184 N CB -0.321 38.186 38.487 0.033 0.000 0.980 184 N HN 0.251 nan 8.380 nan 0.000 0.430 185 Y N 1.347 121.649 120.300 0.002 0.000 2.114 185 Y HA -0.123 4.427 4.550 0.000 0.000 0.284 185 Y C 2.498 178.415 175.900 0.027 0.000 1.143 185 Y CA 1.897 60.026 58.100 0.048 0.000 1.135 185 Y CB -0.712 37.805 38.460 0.096 0.000 0.980 185 Y HN 0.066 nan 8.280 nan 0.000 0.499 186 G N -0.738 108.161 108.800 0.163 0.000 2.422 186 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 186 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 186 G C 1.760 176.718 174.900 0.097 0.000 1.146 186 G CA 0.809 45.984 45.100 0.125 0.000 0.769 186 G HN 0.329 nan 8.290 nan 0.000 0.547 187 R N 0.552 121.081 120.500 0.048 0.000 2.080 187 R HA -0.046 4.294 4.340 0.000 0.000 0.236 187 R C 2.849 179.202 176.300 0.088 0.000 1.137 187 R CA 1.707 57.857 56.100 0.084 0.000 0.943 187 R CB -0.459 29.855 30.300 0.024 0.000 0.846 187 R HN 0.265 nan 8.270 nan 0.000 0.431 188 A N 0.216 123.041 122.820 0.008 0.000 1.902 188 A HA -0.114 4.206 4.320 0.000 0.000 0.217 188 A C 2.306 179.870 177.584 -0.033 0.000 1.181 188 A CA 1.697 53.710 52.037 -0.039 0.000 0.623 188 A CB -0.605 18.322 19.000 -0.123 0.000 0.818 188 A HN 0.254 nan 8.150 nan 0.000 0.443 189 V N -1.141 118.762 119.914 -0.018 0.000 2.261 189 V HA -0.289 3.831 4.120 0.000 0.000 0.246 189 V C 2.382 178.521 176.094 0.074 0.000 1.047 189 V CA 2.201 64.516 62.300 0.026 0.000 1.015 189 V CB -1.093 30.734 31.823 0.007 0.000 0.642 189 V HN 0.745 nan 8.190 nan 0.000 0.446 190 Y N 1.561 121.868 120.300 0.011 0.000 2.114 190 Y HA -0.259 4.292 4.550 0.000 0.000 0.282 190 Y C 2.560 178.467 175.900 0.011 0.000 1.165 190 Y CA 2.112 60.226 58.100 0.023 0.000 1.148 190 Y CB -0.426 38.053 38.460 0.033 0.000 0.972 190 Y HN 0.291 nan 8.280 nan 0.000 0.504 191 E N -0.392 119.599 120.200 -0.348 0.000 2.110 191 E HA -0.204 4.146 4.350 0.000 0.000 0.193 191 E C 2.486 178.927 176.600 -0.266 0.000 0.988 191 E CA 1.333 57.477 56.400 -0.426 0.000 0.804 191 E CB -0.874 28.721 29.700 -0.176 0.000 0.745 191 E HN 0.561 nan 8.360 nan 0.000 0.458 192 C N 0.718 119.931 119.300 -0.145 0.000 2.442 192 C HA -0.091 4.369 4.460 0.000 0.000 0.279 192 C C 2.889 177.821 174.990 -0.097 0.000 1.237 192 C CA 0.439 59.404 59.018 -0.089 0.000 1.722 192 C CB -1.182 26.538 27.740 -0.035 0.000 2.056 192 C HN 0.364 nan 8.230 nan 0.000 0.469 193 L N 1.287 122.465 121.223 -0.075 0.000 2.083 193 L HA -0.174 4.166 4.340 0.000 0.000 0.209 193 L C 2.874 179.688 176.870 -0.093 0.000 1.083 193 L CA 1.854 56.663 54.840 -0.052 0.000 0.752 193 L CB -0.768 41.300 42.059 0.015 0.000 0.899 193 L HN 0.497 nan 8.230 nan 0.000 0.433 194 R N 0.468 120.860 120.500 -0.181 0.000 2.237 194 R HA -0.062 4.278 4.340 0.000 0.000 0.219 194 R C 1.873 178.089 176.300 -0.140 0.000 1.080 194 R CA 1.269 57.259 56.100 -0.183 0.000 0.995 194 R CB -0.629 29.453 30.300 -0.364 0.000 0.875 194 R HN 0.264 nan 8.270 nan 0.000 0.462 195 G N -0.606 108.108 108.800 -0.142 0.000 2.880 195 G HA2 0.258 4.218 3.960 0.000 0.000 0.209 195 G HA3 0.258 4.218 3.960 0.000 0.000 0.209 195 G C 0.882 175.731 174.900 -0.086 0.000 1.157 195 G CA 0.271 45.303 45.100 -0.112 0.000 0.779 195 G HN 0.573 nan 8.290 nan 0.000 0.539 196 G N -0.713 108.040 108.800 -0.079 0.000 2.273 196 G HA2 -0.164 3.796 3.960 0.000 0.000 0.162 196 G HA3 -0.164 3.796 3.960 0.000 0.000 0.162 196 G C 0.274 175.132 174.900 -0.070 0.000 1.006 196 G CA -0.390 44.669 45.100 -0.068 0.000 0.704 196 G HN 0.309 nan 8.290 nan 0.000 0.487 197 L N 1.543 122.726 121.223 -0.066 0.000 2.426 197 L HA 0.302 4.642 4.340 0.000 0.000 0.271 197 L C 1.172 177.975 176.870 -0.111 0.000 1.169 197 L CA -0.490 54.316 54.840 -0.057 0.000 0.836 197 L CB 0.550 42.598 42.059 -0.019 0.000 1.112 197 L HN 0.025 nan 8.230 nan 0.000 0.465 198 D N 1.638 121.923 120.400 -0.191 0.000 2.162 198 D HA 0.009 4.649 4.640 0.000 0.000 0.203 198 D C -0.082 175.904 176.300 -0.525 0.000 0.967 198 D CA 1.547 55.278 54.000 -0.449 0.000 0.840 198 D CB 0.243 40.617 40.800 -0.711 0.000 0.972 198 D HN 0.146 nan 8.370 nan 0.000 0.482 199 F N -0.233 119.710 119.950 -0.011 0.000 2.599 199 F HA 0.314 4.841 4.527 0.000 0.000 0.311 199 F C 0.649 176.343 175.800 -0.177 0.000 1.076 199 F CA -1.064 56.883 58.000 -0.088 0.000 0.937 199 F CB 1.757 40.681 39.000 -0.127 0.000 1.282 199 F HN -0.343 nan 8.300 nan 0.000 0.460 203 D N 1.154 121.692 120.400 0.230 0.000 2.400 203 D HA -0.024 4.616 4.640 0.000 0.000 0.238 203 D C 1.536 177.835 176.300 -0.000 0.000 1.157 203 D CA 0.078 54.143 54.000 0.107 0.000 0.889 203 D CB 1.030 41.907 40.800 0.129 0.000 1.199 203 D HN 0.410 nan 8.370 nan 0.000 0.436 204 E N 2.408 122.493 120.200 -0.193 0.000 2.171 204 E HA -0.266 4.084 4.350 0.000 0.000 0.197 204 E C 0.705 177.205 176.600 -0.168 0.000 0.997 204 E CA 1.276 57.440 56.400 -0.394 0.000 0.810 204 E CB -0.380 28.696 29.700 -1.040 0.000 0.738 204 E HN 0.499 nan 8.360 nan 0.000 0.467 205 N N 0.887 119.543 118.700 -0.074 0.000 2.280 205 N HA 0.016 4.757 4.740 0.000 0.000 0.192 205 N C -0.008 175.542 175.510 0.066 0.000 1.109 205 N CA -0.127 52.918 53.050 -0.008 0.000 0.855 205 N CB 0.206 38.697 38.487 0.008 0.000 0.974 205 N HN -0.053 nan 8.380 nan 0.000 0.482 206 V N 1.949 121.917 119.914 0.090 0.000 2.387 206 V HA 0.175 4.295 4.120 0.000 0.000 0.260 206 V C 0.255 176.399 176.094 0.084 0.000 1.054 206 V CA -0.119 62.256 62.300 0.125 0.000 0.967 206 V CB -0.436 31.469 31.823 0.136 0.000 1.036 206 V HN 0.317 nan 8.190 nan 0.000 0.481 207 N N 2.642 121.375 118.700 0.055 0.000 2.833 207 N HA 0.261 5.002 4.740 0.000 0.000 0.168 207 N C -0.222 175.313 175.510 0.042 0.000 1.383 207 N CA -0.374 52.700 53.050 0.040 0.000 1.103 207 N CB 0.597 39.082 38.487 -0.003 0.000 1.235 207 N HN 0.504 nan 8.380 nan 0.000 0.437 208 S N 0.119 115.816 115.700 -0.005 0.000 2.619 208 S HA 0.488 4.959 4.470 0.000 0.000 0.280 208 S C -1.788 172.732 174.600 -0.132 0.000 1.150 208 S CA -0.404 57.794 58.200 -0.005 0.000 0.978 208 S CB 1.301 64.608 63.200 0.178 0.000 1.041 208 S HN 0.277 nan 8.310 nan 0.000 0.485 209 Q N 3.206 122.811 119.800 -0.325 0.000 2.511 209 Q HA 0.456 4.796 4.340 0.000 0.000 0.289 209 Q C -2.151 173.580 176.000 -0.448 0.000 1.021 209 Q CA -1.718 53.827 55.803 -0.429 0.000 0.785 209 Q CB 1.790 30.112 28.738 -0.694 0.000 1.472 209 Q HN 0.282 nan 8.270 nan 0.000 0.411 210 P HA -0.197 nan 4.420 nan 0.000 0.217 210 P C 0.614 177.851 177.300 -0.104 0.000 1.151 210 P CA 1.449 64.478 63.100 -0.118 0.000 0.849 210 P CB 0.027 31.728 31.700 0.003 0.000 0.787 211 F N -2.500 117.462 119.950 0.019 0.000 2.456 211 F HA 0.245 4.772 4.527 0.000 0.000 0.298 211 F C 1.018 176.831 175.800 0.022 0.000 1.104 211 F CA 0.201 58.215 58.000 0.023 0.000 1.435 211 F CB -0.594 38.424 39.000 0.031 0.000 1.078 211 F HN -0.183 nan 8.300 nan 0.000 0.546 212 M N 1.383 120.683 119.600 -0.499 0.000 2.272 212 M HA 0.341 4.822 4.480 0.000 0.000 0.240 212 M C -1.361 174.765 176.300 -0.290 0.000 0.991 212 M CA -0.545 54.614 55.300 -0.235 0.000 1.008 212 M CB 1.024 33.590 32.600 -0.057 0.000 2.221 212 M HN -0.198 nan 8.290 nan 0.000 0.469 213 R N 3.670 124.065 120.500 -0.176 0.000 2.539 213 R HA 0.211 4.551 4.340 0.000 0.000 0.275 213 R C 1.088 177.296 176.300 -0.152 0.000 1.077 213 R CA -0.118 55.879 56.100 -0.171 0.000 1.097 213 R CB 0.474 30.652 30.300 -0.204 0.000 1.018 213 R HN 0.948 nan 8.270 nan 0.000 0.483 214 W N 4.088 125.268 121.300 -0.200 0.000 2.358 214 W HA -0.150 4.510 4.660 0.000 0.000 0.303 214 W C 1.210 177.526 176.519 -0.339 0.000 1.208 214 W CA 0.702 57.893 57.345 -0.256 0.000 1.274 214 W CB -0.515 28.709 29.460 -0.392 0.000 1.138 214 W HN 0.562 nan 8.180 nan 0.000 0.515 215 R N 1.006 120.695 120.500 -1.351 0.000 2.092 215 R HA -0.136 4.204 4.340 0.000 0.000 0.231 215 R C 1.955 177.981 176.300 -0.457 0.000 1.119 215 R CA 2.016 57.378 56.100 -1.231 0.000 0.970 215 R CB -0.403 28.997 30.300 -1.500 0.000 0.864 215 R HN -0.035 nan 8.270 nan 0.000 0.440 216 D N 0.031 120.229 120.400 -0.335 0.000 2.116 216 D HA -0.237 4.403 4.640 0.000 0.000 0.193 216 D C 1.855 178.212 176.300 0.096 0.000 0.998 216 D CA 1.283 55.219 54.000 -0.106 0.000 0.836 216 D CB -0.228 40.570 40.800 -0.004 0.000 0.951 216 D HN 0.270 nan 8.370 nan 0.000 0.449 217 R N -0.272 120.317 120.500 0.148 0.000 2.073 217 R HA -0.147 4.193 4.340 0.000 0.000 0.234 217 R C 2.324 178.841 176.300 0.362 0.000 1.134 217 R CA 1.028 57.294 56.100 0.276 0.000 0.952 217 R CB -0.365 30.057 30.300 0.203 0.000 0.850 217 R HN 0.021 nan 8.270 nan 0.000 0.433 218 F N 1.373 121.366 119.950 0.073 0.000 2.095 218 F HA -0.186 4.341 4.527 0.000 0.000 0.298 218 F C 2.163 177.982 175.800 0.031 0.000 1.104 218 F CA 1.162 59.223 58.000 0.102 0.000 1.232 218 F CB -0.709 38.392 39.000 0.169 0.000 0.987 218 F HN 0.030 nan 8.300 nan 0.000 0.475 219 L N -2.045 119.251 121.223 0.123 0.000 2.027 219 L HA -0.218 4.122 4.340 0.000 0.000 0.206 219 L C 2.467 179.278 176.870 -0.098 0.000 1.074 219 L CA 1.307 56.103 54.840 -0.074 0.000 0.745 219 L CB -1.082 40.812 42.059 -0.275 0.000 0.898 219 L HN 0.024 nan 8.230 nan 0.000 0.433 220 F N 0.044 120.026 119.950 0.054 0.000 2.186 220 F HA -0.143 4.384 4.527 0.000 0.000 0.299 220 F C 2.487 178.313 175.800 0.043 0.000 1.090 220 F CA 0.934 58.961 58.000 0.045 0.000 1.307 220 F CB -0.900 38.135 39.000 0.059 0.000 1.019 220 F HN -0.241 nan 8.300 nan 0.000 0.489 221 V N -0.154 119.886 119.914 0.211 0.000 2.343 221 V HA -0.310 3.810 4.120 0.000 0.000 0.247 221 V C 2.594 178.730 176.094 0.070 0.000 1.051 221 V CA 1.730 64.065 62.300 0.058 0.000 1.036 221 V CB -1.309 30.444 31.823 -0.116 0.000 0.654 221 V HN 0.348 nan 8.190 nan 0.000 0.451 222 A N -0.423 122.445 122.820 0.080 0.000 1.908 222 A HA -0.234 4.086 4.320 0.000 0.000 0.218 222 A C 2.180 179.828 177.584 0.107 0.000 1.181 222 A CA 1.805 53.895 52.037 0.088 0.000 0.627 222 A CB -0.462 18.577 19.000 0.064 0.000 0.818 222 A HN 0.534 nan 8.150 nan 0.000 0.445 223 E N -0.053 120.197 120.200 0.085 0.000 2.085 223 E HA -0.176 4.174 4.350 0.000 0.000 0.194 223 E C 2.351 179.039 176.600 0.147 0.000 0.994 223 E CA 1.332 57.786 56.400 0.090 0.000 0.801 223 E CB -0.659 29.091 29.700 0.083 0.000 0.743 223 E HN 0.600 nan 8.360 nan 0.000 0.453 224 A N 1.253 124.165 122.820 0.153 0.000 1.873 224 A HA -0.134 4.186 4.320 0.000 0.000 0.215 224 A C 2.371 180.084 177.584 0.214 0.000 1.186 224 A CA 1.088 53.235 52.037 0.183 0.000 0.616 224 A CB -0.675 18.436 19.000 0.186 0.000 0.823 224 A HN 0.163 nan 8.150 nan 0.000 0.442 225 I N -1.932 118.746 120.570 0.180 0.000 2.118 225 I HA -0.322 3.848 4.170 0.000 0.000 0.241 225 I C 2.506 178.731 176.117 0.180 0.000 1.070 225 I CA 2.183 63.587 61.300 0.174 0.000 1.327 225 I CB -0.516 37.584 38.000 0.167 0.000 1.034 225 I HN 0.561 nan 8.210 nan 0.000 0.405 226 Y N 1.708 122.050 120.300 0.071 0.000 2.145 226 Y HA -0.318 4.232 4.550 0.000 0.000 0.286 226 Y C 2.701 178.632 175.900 0.052 0.000 1.145 226 Y CA 2.016 60.147 58.100 0.052 0.000 1.148 226 Y CB -0.168 38.312 38.460 0.033 0.000 0.981 226 Y HN -0.022 nan 8.280 nan 0.000 0.507 227 K N 0.047 120.586 120.400 0.231 0.000 2.057 227 K HA -0.179 4.141 4.320 0.000 0.000 0.207 227 K C 2.198 178.887 176.600 0.149 0.000 1.049 227 K CA 1.226 57.579 56.287 0.110 0.000 0.931 227 K CB -0.398 32.066 32.500 -0.059 0.000 0.714 227 K HN 0.408 nan 8.250 nan 0.000 0.440 228 A N 1.014 123.988 122.820 0.257 0.000 1.930 228 A HA -0.213 4.107 4.320 0.000 0.000 0.217 228 A C 2.070 179.689 177.584 0.058 0.000 1.175 228 A CA 1.558 53.723 52.037 0.213 0.000 0.627 228 A CB -0.556 18.547 19.000 0.172 0.000 0.815 228 A HN 0.552 nan 8.150 nan 0.000 0.443 229 Q N -0.450 119.352 119.800 0.002 0.000 2.050 229 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 229 Q C 2.161 178.099 176.000 -0.103 0.000 0.980 229 Q CA 1.758 57.524 55.803 -0.062 0.000 0.840 229 Q CB -0.360 28.326 28.738 -0.087 0.000 0.898 229 Q HN 0.592 nan 8.270 nan 0.000 0.424 230 A N 0.577 123.290 122.820 -0.178 0.000 1.930 230 A HA -0.229 4.091 4.320 0.000 0.000 0.217 230 A C 1.887 179.433 177.584 -0.063 0.000 1.175 230 A CA 1.621 53.553 52.037 -0.174 0.000 0.627 230 A CB -0.626 18.206 19.000 -0.279 0.000 0.815 230 A HN 0.636 nan 8.150 nan 0.000 0.443 231 E N -0.323 119.873 120.200 -0.007 0.000 2.072 231 E HA -0.152 4.198 4.350 0.000 0.000 0.190 231 E C 1.982 178.589 176.600 0.010 0.000 0.982 231 E CA 1.729 58.148 56.400 0.033 0.000 0.803 231 E CB -0.079 29.689 29.700 0.114 0.000 0.755 231 E HN 0.708 nan 8.360 nan 0.000 0.453 232 T N -3.678 110.874 114.554 -0.002 0.000 3.051 232 T HA 0.220 4.570 4.350 0.000 0.000 0.255 232 T C 1.573 176.260 174.700 -0.022 0.000 1.085 232 T CA 0.610 62.701 62.100 -0.015 0.000 1.109 232 T CB 0.346 69.199 68.868 -0.025 0.000 0.921 232 T HN 0.333 nan 8.240 nan 0.000 0.488 233 G N 1.290 110.071 108.800 -0.032 0.000 2.155 233 G HA2 -0.226 3.734 3.960 0.000 0.000 0.257 233 G HA3 -0.226 3.734 3.960 0.000 0.000 0.257 233 G C -0.267 174.612 174.900 -0.036 0.000 0.983 233 G CA 0.283 45.363 45.100 -0.034 0.000 0.676 233 G HN 0.675 nan 8.290 nan 0.000 0.528 234 E N -0.544 119.630 120.200 -0.043 0.000 2.195 234 E HA 0.511 4.861 4.350 0.000 0.000 0.271 234 E C 0.263 176.826 176.600 -0.062 0.000 0.923 234 E CA -1.100 55.268 56.400 -0.054 0.000 0.790 234 E CB 2.478 32.141 29.700 -0.062 0.000 1.155 234 E HN 0.062 nan 8.360 nan 0.000 0.402 235 V N 3.899 123.772 119.914 -0.068 0.000 2.557 235 V HA -0.038 4.082 4.120 0.000 0.000 0.301 235 V C 0.288 176.330 176.094 -0.087 0.000 1.026 235 V CA 0.553 62.815 62.300 -0.063 0.000 1.137 235 V CB -0.181 31.605 31.823 -0.062 0.000 0.917 235 V HN 0.500 nan 8.190 nan 0.000 0.484 236 K N 3.235 123.613 120.400 -0.037 0.000 2.281 236 K HA 0.847 5.167 4.320 0.000 0.000 0.242 236 K C 0.086 176.739 176.600 0.089 0.000 0.971 236 K CA -0.389 55.886 56.287 -0.019 0.000 0.834 236 K CB 2.395 34.908 32.500 0.021 0.000 1.181 236 K HN 0.832 nan 8.250 nan 0.000 0.435 237 G N 0.045 108.961 108.800 0.193 0.000 2.684 237 G HA2 0.421 4.381 3.960 0.000 0.000 0.290 237 G HA3 0.421 4.381 3.960 0.000 0.000 0.290 237 G C -1.915 173.241 174.900 0.425 0.000 1.425 237 G CA -0.263 45.069 45.100 0.386 0.000 0.822 237 G HN 0.563 nan 8.290 nan 0.000 0.482 238 H N 0.030 119.235 119.070 0.225 0.000 3.083 238 H HA 0.300 4.856 4.556 0.000 0.000 0.339 238 H C -1.355 174.032 175.328 0.097 0.000 1.020 238 H CA -0.574 55.523 56.048 0.080 0.000 1.360 238 H CB 1.357 31.159 29.762 0.066 0.000 1.811 238 H HN 0.384 nan 8.280 nan 0.000 0.493 239 Y N 5.522 125.588 120.300 -0.390 0.000 2.624 239 Y HA 0.167 4.717 4.550 0.000 0.000 0.354 239 Y C 0.715 176.511 175.900 -0.173 0.000 1.051 239 Y CA -0.709 57.227 58.100 -0.273 0.000 1.377 239 Y CB -0.526 37.728 38.460 -0.342 0.000 1.168 239 Y HN 0.313 nan 8.280 nan 0.000 0.525 240 L N 3.614 124.875 121.223 0.062 0.000 2.367 240 L HA 0.178 4.518 4.340 0.000 0.000 0.275 240 L C 0.642 177.518 176.870 0.009 0.000 1.129 240 L CA -0.022 54.756 54.840 -0.104 0.000 0.839 240 L CB 0.512 42.114 42.059 -0.762 0.000 1.133 240 L HN 0.630 nan 8.230 nan 0.000 0.453 241 N N 1.657 120.451 118.700 0.156 0.000 2.411 241 N HA 0.229 4.969 4.740 0.000 0.000 0.259 241 N C 0.523 176.184 175.510 0.252 0.000 1.103 241 N CA -0.126 53.043 53.050 0.197 0.000 0.954 241 N CB 1.189 39.781 38.487 0.175 0.000 1.085 241 N HN 0.770 nan 8.380 nan 0.000 0.485 242 A N 2.677 125.598 122.820 0.168 0.000 2.238 242 A HA 0.069 4.389 4.320 0.000 0.000 0.210 242 A C 0.719 178.326 177.584 0.038 0.000 1.179 242 A CA 0.054 52.130 52.037 0.066 0.000 0.827 242 A CB -0.007 18.990 19.000 -0.005 0.000 0.856 242 A HN 0.600 nan 8.150 nan 0.000 0.488 243 T N 1.781 116.421 114.554 0.143 0.000 2.905 243 T HA 0.425 4.775 4.350 0.000 0.000 0.299 243 T C 0.204 174.906 174.700 0.003 0.000 1.024 243 T CA 0.989 63.172 62.100 0.138 0.000 1.151 243 T CB 0.534 69.430 68.868 0.046 0.000 0.987 243 T HN 0.750 nan 8.240 nan 0.000 0.535 244 A N 2.416 125.230 122.820 -0.010 0.000 2.588 244 A HA 0.789 5.109 4.320 0.000 0.000 0.290 244 A C 1.280 178.834 177.584 -0.050 0.000 1.136 244 A CA -0.290 51.701 52.037 -0.076 0.000 0.681 244 A CB 0.638 19.540 19.000 -0.162 0.000 1.282 244 A HN 0.758 nan 8.150 nan 0.000 0.421 245 G N -0.654 108.110 108.800 -0.060 0.000 2.443 245 G HA2 0.324 4.284 3.960 0.000 0.000 0.219 245 G HA3 0.324 4.284 3.960 0.000 0.000 0.219 245 G C 0.711 175.587 174.900 -0.040 0.000 1.131 245 G CA 1.866 46.941 45.100 -0.043 0.000 0.775 245 G HN 1.661 nan 8.290 nan 0.000 0.547 246 T N -4.412 110.109 114.554 -0.055 0.000 2.883 246 T HA 0.300 4.650 4.350 0.000 0.000 0.296 246 T C 0.918 175.577 174.700 -0.068 0.000 1.117 246 T CA -0.211 61.858 62.100 -0.051 0.000 1.006 246 T CB 1.382 70.221 68.868 -0.048 0.000 1.191 246 T HN -0.075 nan 8.240 nan 0.000 0.508 247 C N 0.680 119.944 119.300 -0.059 0.000 2.413 247 C HA -0.022 4.438 4.460 0.000 0.000 0.277 247 C C 2.609 177.535 174.990 -0.106 0.000 1.265 247 C CA 0.959 59.929 59.018 -0.079 0.000 1.752 247 C CB -1.360 26.346 27.740 -0.058 0.000 1.998 247 C HN 1.012 nan 8.230 nan 0.000 0.489 248 E N 0.792 120.939 120.200 -0.089 0.000 2.072 248 E HA -0.136 4.214 4.350 0.000 0.000 0.191 248 E C 2.243 178.763 176.600 -0.134 0.000 0.985 248 E CA 0.869 57.212 56.400 -0.095 0.000 0.801 248 E CB -0.276 29.386 29.700 -0.063 0.000 0.750 248 E HN 0.491 nan 8.360 nan 0.000 0.452 249 E N 0.267 120.381 120.200 -0.143 0.000 2.077 249 E HA -0.180 4.170 4.350 0.000 0.000 0.193 249 E C 1.995 178.407 176.600 -0.313 0.000 0.989 249 E CA 0.863 57.132 56.400 -0.218 0.000 0.800 249 E CB -0.284 29.299 29.700 -0.194 0.000 0.746 249 E HN 0.323 nan 8.360 nan 0.000 0.452 250 M N -0.381 119.074 119.600 -0.241 0.000 2.080 250 M HA -0.187 4.293 4.480 0.000 0.000 0.260 250 M C 1.904 178.024 176.300 -0.299 0.000 1.068 250 M CA 1.370 56.519 55.300 -0.252 0.000 1.109 250 M CB -0.002 32.483 32.600 -0.191 0.000 1.342 250 M HN 0.031 nan 8.290 nan 0.000 0.405 251 M N 0.083 119.514 119.600 -0.282 0.000 2.132 251 M HA -0.170 4.310 4.480 0.000 0.000 0.263 251 M C 2.016 178.120 176.300 -0.327 0.000 1.065 251 M CA 1.644 56.736 55.300 -0.346 0.000 1.122 251 M CB -1.223 31.211 32.600 -0.277 0.000 1.365 251 M HN 0.270 nan 8.290 nan 0.000 0.411 252 K N -0.013 120.229 120.400 -0.264 0.000 2.074 252 K HA -0.169 4.151 4.320 0.000 0.000 0.209 252 K C 2.131 178.557 176.600 -0.290 0.000 1.048 252 K CA 1.539 57.702 56.287 -0.207 0.000 0.926 252 K CB 0.029 32.427 32.500 -0.170 0.000 0.713 252 K HN 0.273 nan 8.250 nan 0.000 0.444 253 R N -0.447 119.710 120.500 -0.572 0.000 2.075 253 R HA -0.061 4.279 4.340 0.000 0.000 0.232 253 R C 2.374 178.655 176.300 -0.032 0.000 1.126 253 R CA 1.162 56.883 56.100 -0.632 0.000 0.963 253 R CB -0.319 29.503 30.300 -0.797 0.000 0.858 253 R HN 0.182 nan 8.270 nan 0.000 0.435 254 A N 1.277 124.016 122.820 -0.136 0.000 1.902 254 A HA -0.054 4.266 4.320 0.000 0.000 0.217 254 A C 1.454 179.039 177.584 0.002 0.000 1.181 254 A CA 0.892 52.879 52.037 -0.084 0.000 0.623 254 A CB -0.529 18.265 19.000 -0.343 0.000 0.818 254 A HN 0.058 nan 8.150 nan 0.000 0.443 258 K N 0.311 120.840 120.400 0.215 0.000 2.032 258 K HA -0.210 4.110 4.320 0.000 0.000 0.209 258 K C 1.496 178.183 176.600 0.145 0.000 1.048 258 K CA 1.969 58.367 56.287 0.184 0.000 0.927 258 K CB -0.109 32.535 32.500 0.240 0.000 0.712 258 K HN 0.326 nan 8.250 nan 0.000 0.441 259 E N 1.042 121.334 120.200 0.153 0.000 2.118 259 E HA -0.152 4.198 4.350 0.000 0.000 0.195 259 E C 1.968 178.628 176.600 0.099 0.000 0.992 259 E CA 0.943 57.412 56.400 0.115 0.000 0.804 259 E CB -0.268 29.500 29.700 0.112 0.000 0.741 259 E HN 0.383 nan 8.360 nan 0.000 0.458 260 L N -0.863 120.432 121.223 0.120 0.000 2.465 260 L HA 0.064 4.404 4.340 0.000 0.000 0.224 260 L C 1.442 178.365 176.870 0.088 0.000 1.145 260 L CA 0.571 55.469 54.840 0.097 0.000 0.834 260 L CB -0.307 41.824 42.059 0.120 0.000 0.944 260 L HN 0.298 nan 8.230 nan 0.000 0.451 261 G N 0.443 109.300 108.800 0.095 0.000 2.148 261 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 261 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 261 G C 0.419 175.376 174.900 0.095 0.000 0.981 261 G CA 0.239 45.391 45.100 0.088 0.000 0.670 261 G HN 0.293 nan 8.290 nan 0.000 0.528 262 V N -1.289 118.685 119.914 0.100 0.000 2.637 262 V HA 0.588 4.708 4.120 0.000 0.000 0.296 262 V C 0.049 176.200 176.094 0.095 0.000 1.046 262 V CA -0.684 61.677 62.300 0.103 0.000 1.066 262 V CB 1.173 33.050 31.823 0.090 0.000 0.968 262 V HN 0.102 nan 8.190 nan 0.000 0.483 263 P HA 0.199 nan 4.420 nan 0.000 0.231 263 P C 0.184 177.517 177.300 0.055 0.000 1.168 263 P CA 0.756 63.903 63.100 0.079 0.000 0.779 263 P CB 0.449 32.212 31.700 0.104 0.000 0.844 264 I N -0.224 120.389 120.570 0.072 0.000 2.752 264 I HA 0.390 4.560 4.170 0.000 0.000 0.295 264 I C -1.140 174.988 176.117 0.019 0.000 1.219 264 I CA -1.653 59.649 61.300 0.004 0.000 1.030 264 I CB 2.373 40.340 38.000 -0.056 0.000 1.259 264 I HN -0.259 nan 8.210 nan 0.000 0.423 265 I N 4.363 124.921 120.570 -0.020 0.000 3.206 265 I HA 0.675 4.845 4.170 0.000 0.000 0.313 265 I C -0.862 175.255 176.117 0.001 0.000 1.103 265 I CA -0.986 60.322 61.300 0.014 0.000 0.985 265 I CB 2.184 40.209 38.000 0.042 0.000 1.240 265 I HN 0.709 nan 8.210 nan 0.000 0.464 266 M N 1.451 121.103 119.600 0.086 0.000 2.727 266 M HA 0.664 5.145 4.480 0.000 0.000 0.300 266 M C -1.408 175.012 176.300 0.201 0.000 1.246 266 M CA -0.560 54.830 55.300 0.150 0.000 0.835 266 M CB 2.170 34.938 32.600 0.280 0.000 1.755 266 M HN 0.789 nan 8.290 nan 0.000 0.473 267 H N -0.496 118.617 119.070 0.071 0.000 3.038 267 H HA 0.434 4.990 4.556 0.000 0.000 0.362 267 H C -2.053 173.326 175.328 0.084 0.000 1.167 267 H CA -0.604 55.473 56.048 0.048 0.000 1.197 267 H CB 1.757 31.530 29.762 0.017 0.000 1.840 267 H HN 0.762 nan 8.280 nan 0.000 0.540 268 D N 4.877 125.009 120.400 -0.446 0.000 2.468 268 D HA 0.015 4.655 4.640 0.000 0.000 0.218 268 D C 0.788 176.766 176.300 -0.537 0.000 1.155 268 D CA -0.193 53.618 54.000 -0.316 0.000 0.924 268 D CB -0.110 40.550 40.800 -0.233 0.000 1.029 268 D HN 0.613 nan 8.370 nan 0.000 0.515 269 Y N 1.095 121.117 120.300 -0.464 0.000 2.352 269 Y HA -0.074 4.476 4.550 0.000 0.000 0.292 269 Y C 1.310 176.926 175.900 -0.475 0.000 1.136 269 Y CA 0.919 58.760 58.100 -0.430 0.000 1.227 269 Y CB -0.458 37.841 38.460 -0.267 0.000 0.991 269 Y HN 0.230 nan 8.280 nan 0.000 0.545 270 L N 0.377 121.063 121.223 -0.895 0.000 2.127 270 L HA -0.053 4.287 4.340 0.000 0.000 0.203 270 L C 2.645 179.261 176.870 -0.423 0.000 1.080 270 L CA 1.507 55.869 54.840 -0.797 0.000 0.768 270 L CB -0.799 40.816 42.059 -0.740 0.000 0.924 270 L HN 0.408 nan 8.230 nan 0.000 0.444 271 T N -3.330 111.033 114.554 -0.319 0.000 2.942 271 T HA -0.013 4.337 4.350 0.000 0.000 0.265 271 T C 1.871 176.466 174.700 -0.175 0.000 1.062 271 T CA 0.842 62.819 62.100 -0.204 0.000 1.139 271 T CB -0.522 68.252 68.868 -0.156 0.000 0.883 271 T HN 0.328 nan 8.240 nan 0.000 0.468 272 G N 1.396 110.061 108.800 -0.224 0.000 2.395 272 G HA2 0.437 4.398 3.960 0.000 0.000 0.214 272 G HA3 0.437 4.398 3.960 0.000 0.000 0.214 272 G C 0.846 175.717 174.900 -0.049 0.000 1.177 272 G CA 0.226 45.271 45.100 -0.093 0.000 0.794 272 G HN 1.233 nan 8.290 nan 0.000 0.532 273 G N -1.963 106.752 108.800 -0.142 0.000 2.539 273 G HA2 -0.006 3.954 3.960 0.000 0.000 0.686 273 G HA3 -0.006 3.954 3.960 0.000 0.000 0.686 273 G C 0.103 174.961 174.900 -0.070 0.000 1.258 273 G CA -0.181 44.824 45.100 -0.159 0.000 0.846 273 G HN 0.085 nan 8.290 nan 0.000 0.647 274 F N 0.626 120.585 119.950 0.016 0.000 2.171 274 F HA -0.011 4.516 4.527 0.000 0.000 0.300 274 F C 3.083 178.908 175.800 0.043 0.000 1.090 274 F CA 2.325 60.342 58.000 0.029 0.000 1.293 274 F CB -0.488 38.474 39.000 -0.064 0.000 1.013 274 F HN 0.550 nan 8.300 nan 0.000 0.486 275 T N -0.368 114.307 114.554 0.201 0.000 2.737 275 T HA -0.143 4.207 4.350 0.000 0.000 0.265 275 T C 2.317 177.066 174.700 0.081 0.000 1.038 275 T CA 1.345 63.519 62.100 0.123 0.000 1.144 275 T CB -0.632 68.288 68.868 0.087 0.000 0.866 275 T HN 0.268 nan 8.240 nan 0.000 0.434 276 A N 1.977 124.839 122.820 0.071 0.000 1.898 276 A HA -0.124 4.196 4.320 0.000 0.000 0.216 276 A C 2.258 179.831 177.584 -0.019 0.000 1.181 276 A CA 1.517 53.565 52.037 0.019 0.000 0.620 276 A CB -0.760 18.266 19.000 0.043 0.000 0.819 276 A HN 0.525 nan 8.150 nan 0.000 0.442 277 N N -0.461 118.307 118.700 0.113 0.000 2.120 277 N HA -0.140 4.600 4.740 0.000 0.000 0.188 277 N C 1.591 177.136 175.510 0.059 0.000 1.024 277 N CA 2.005 55.125 53.050 0.117 0.000 0.852 277 N CB -0.141 38.522 38.487 0.294 0.000 1.003 277 N HN 0.431 nan 8.380 nan 0.000 0.424 278 T N 0.015 114.629 114.554 0.101 0.000 2.777 278 T HA -0.041 4.309 4.350 0.000 0.000 0.266 278 T C 2.113 176.834 174.700 0.034 0.000 1.040 278 T CA 1.165 63.314 62.100 0.081 0.000 1.141 278 T CB -0.266 68.666 68.868 0.108 0.000 0.868 278 T HN 0.200 nan 8.240 nan 0.000 0.444 279 S N 1.301 117.010 115.700 0.015 0.000 2.370 279 S HA -0.053 4.417 4.470 0.000 0.000 0.226 279 S C 1.929 176.530 174.600 0.002 0.000 1.033 279 S CA 0.762 58.963 58.200 0.003 0.000 1.011 279 S CB -0.483 62.705 63.200 -0.020 0.000 0.852 279 S HN 0.245 nan 8.310 nan 0.000 0.457 280 L N 1.883 123.070 121.223 -0.060 0.000 2.027 280 L HA 0.033 4.373 4.340 0.000 0.000 0.206 280 L C 2.379 179.262 176.870 0.021 0.000 1.074 280 L CA 1.872 56.670 54.840 -0.070 0.000 0.745 280 L CB -1.147 40.755 42.059 -0.262 0.000 0.898 280 L HN 0.244 nan 8.230 nan 0.000 0.433 281 A N -0.282 122.535 122.820 -0.004 0.000 1.908 281 A HA -0.222 4.098 4.320 0.000 0.000 0.218 281 A C 2.289 179.866 177.584 -0.011 0.000 1.181 281 A CA 2.239 54.271 52.037 -0.009 0.000 0.627 281 A CB -0.918 18.072 19.000 -0.016 0.000 0.818 281 A HN 0.519 nan 8.150 nan 0.000 0.445 282 I N -2.214 118.362 120.570 0.010 0.000 2.226 282 I HA -0.254 3.916 4.170 0.000 0.000 0.245 282 I C 2.457 178.578 176.117 0.006 0.000 1.100 282 I CA 1.714 63.014 61.300 -0.002 0.000 1.374 282 I CB -0.390 37.617 38.000 0.010 0.000 1.057 282 I HN 0.551 nan 8.210 nan 0.000 0.413 283 Y N 0.946 121.219 120.300 -0.045 0.000 2.181 283 Y HA -0.315 4.235 4.550 0.000 0.000 0.288 283 Y C 2.700 178.587 175.900 -0.022 0.000 1.146 283 Y CA 1.623 59.703 58.100 -0.033 0.000 1.164 283 Y CB -0.396 38.041 38.460 -0.038 0.000 0.982 283 Y HN 0.181 nan 8.280 nan 0.000 0.515 284 C N 0.131 119.465 119.300 0.057 0.000 2.446 284 C HA -0.113 4.347 4.460 0.000 0.000 0.277 284 C C 2.730 177.670 174.990 -0.083 0.000 1.275 284 C CA 1.308 60.334 59.018 0.014 0.000 1.727 284 C CB -1.184 26.598 27.740 0.069 0.000 2.010 284 C HN 0.569 nan 8.230 nan 0.000 0.486 285 R N 1.875 122.279 120.500 -0.160 0.000 2.091 285 R HA -0.121 4.219 4.340 0.000 0.000 0.238 285 R C 1.411 177.617 176.300 -0.158 0.000 1.136 285 R CA 2.038 58.001 56.100 -0.229 0.000 0.959 285 R CB -0.859 29.327 30.300 -0.189 0.000 0.856 285 R HN 0.434 nan 8.270 nan 0.000 0.437 286 D N -0.514 119.776 120.400 -0.183 0.000 2.312 286 D HA -0.028 4.612 4.640 0.000 0.000 0.211 286 D C 0.376 176.545 176.300 -0.219 0.000 0.964 286 D CA 0.825 54.714 54.000 -0.186 0.000 0.877 286 D CB 0.047 40.724 40.800 -0.205 0.000 0.924 286 D HN 0.346 nan 8.370 nan 0.000 0.515 287 N N -0.897 117.642 118.700 -0.268 0.000 2.160 287 N HA 0.120 4.861 4.740 0.000 0.000 0.226 287 N C 0.871 176.346 175.510 -0.059 0.000 1.256 287 N CA 0.374 53.286 53.050 -0.230 0.000 0.890 287 N CB 1.912 40.109 38.487 -0.484 0.000 1.116 287 N HN 0.066 nan 8.380 nan 0.000 0.517 288 G N 1.613 110.441 108.800 0.046 0.000 2.168 288 G HA2 -0.278 3.682 3.960 0.000 0.000 0.257 288 G HA3 -0.278 3.682 3.960 0.000 0.000 0.257 288 G C -0.000 174.963 174.900 0.106 0.000 0.997 288 G CA 0.087 45.283 45.100 0.160 0.000 0.708 288 G HN 0.279 nan 8.290 nan 0.000 0.520 289 L N 0.418 121.734 121.223 0.155 0.000 2.319 289 L HA 0.416 4.756 4.340 0.000 0.000 0.280 289 L C 1.275 178.229 176.870 0.140 0.000 1.099 289 L CA -0.767 54.139 54.840 0.109 0.000 0.828 289 L CB 0.855 42.991 42.059 0.128 0.000 1.150 289 L HN 0.090 nan 8.230 nan 0.000 0.442 290 L N 4.289 125.504 121.223 -0.013 0.000 2.439 290 L HA 0.144 4.484 4.340 0.000 0.000 0.269 290 L C -0.285 176.524 176.870 -0.101 0.000 1.179 290 L CA -0.151 54.653 54.840 -0.060 0.000 0.828 290 L CB 0.806 42.761 42.059 -0.175 0.000 1.106 290 L HN 0.400 nan 8.230 nan 0.000 0.467 291 L N 3.220 124.351 121.223 -0.152 0.000 2.377 291 L HA 0.332 4.672 4.340 0.000 0.000 0.270 291 L C -0.566 176.122 176.870 -0.303 0.000 0.991 291 L CA -0.267 54.476 54.840 -0.162 0.000 0.851 291 L CB 1.024 43.044 42.059 -0.066 0.000 1.218 291 L HN 0.466 nan 8.230 nan 0.000 0.420 292 H N 5.352 124.123 119.070 -0.498 0.000 2.620 292 H HA 0.553 5.109 4.556 0.000 0.000 0.313 292 H C -0.804 174.424 175.328 -0.165 0.000 1.075 292 H CA -0.439 55.287 56.048 -0.537 0.000 1.397 292 H CB 0.738 29.881 29.762 -1.033 0.000 1.446 292 H HN 0.507 nan 8.280 nan 0.000 0.493 293 I N 5.868 126.125 120.570 -0.521 0.000 2.339 293 I HA 0.106 4.276 4.170 0.000 0.000 0.290 293 I C 0.184 176.147 176.117 -0.256 0.000 0.994 293 I CA -0.397 60.740 61.300 -0.271 0.000 1.191 293 I CB 0.795 38.627 38.000 -0.280 0.000 1.343 293 I HN 0.735 nan 8.210 nan 0.000 0.458 294 H N 7.499 126.496 119.070 -0.121 0.000 2.502 294 H HA 0.297 4.853 4.556 0.000 0.000 0.327 294 H C 0.418 175.709 175.328 -0.062 0.000 1.099 294 H CA -0.380 55.557 56.048 -0.184 0.000 1.323 294 H CB 1.371 31.062 29.762 -0.118 0.000 1.450 294 H HN 0.575 nan 8.280 nan 0.000 0.502 295 R N 3.121 123.405 120.500 -0.359 0.000 2.568 295 R HA 0.389 4.729 4.340 0.000 0.000 0.288 295 R C 0.206 176.515 176.300 0.015 0.000 1.077 295 R CA -0.399 55.687 56.100 -0.023 0.000 1.102 295 R CB -0.034 30.224 30.300 -0.072 0.000 1.278 295 R HN 0.376 nan 8.270 nan 0.000 0.560 296 A N 1.617 124.551 122.820 0.189 0.000 2.598 296 A HA 0.009 4.330 4.320 0.000 0.000 0.239 296 A C 0.958 178.540 177.584 -0.003 0.000 1.032 296 A CA 1.046 53.182 52.037 0.165 0.000 0.760 296 A CB -0.211 18.865 19.000 0.126 0.000 0.946 296 A HN 0.862 nan 8.150 nan 0.000 0.512 297 M N 0.332 119.917 119.600 -0.025 0.000 3.023 297 M HA -0.299 4.181 4.480 0.000 0.000 0.214 297 M C 1.042 177.279 176.300 -0.105 0.000 0.575 297 M CA 1.886 57.132 55.300 -0.090 0.000 0.820 297 M CB -2.023 30.509 32.600 -0.114 0.000 2.925 297 M HN 1.279 nan 8.290 nan 0.000 0.297 298 H N -0.662 118.339 119.070 -0.114 0.000 2.352 298 H HA 0.190 4.747 4.556 0.000 0.000 0.299 298 H C 1.728 177.023 175.328 -0.055 0.000 1.097 298 H CA 2.102 58.112 56.048 -0.063 0.000 1.311 298 H CB -0.562 29.202 29.762 0.002 0.000 1.377 298 H HN 0.497 nan 8.280 nan 0.000 0.504 299 A N 1.126 123.379 122.820 -0.946 0.000 2.067 299 A HA -0.023 4.297 4.320 0.000 0.000 0.219 299 A C 2.513 179.939 177.584 -0.264 0.000 1.158 299 A CA 1.117 52.776 52.037 -0.631 0.000 0.661 299 A CB -0.763 17.864 19.000 -0.620 0.000 0.801 299 A HN 0.369 nan 8.150 nan 0.000 0.452 300 V N -0.324 119.471 119.914 -0.199 0.000 2.490 300 V HA -0.245 3.875 4.120 0.000 0.000 0.250 300 V C 2.185 178.244 176.094 -0.058 0.000 1.061 300 V CA 2.150 64.388 62.300 -0.104 0.000 1.064 300 V CB -0.491 31.281 31.823 -0.085 0.000 0.670 300 V HN 0.618 nan 8.190 nan 0.000 0.461 301 I N 0.335 120.870 120.570 -0.058 0.000 2.927 301 I HA 0.005 4.175 4.170 0.000 0.000 0.268 301 I C 1.645 177.765 176.117 0.005 0.000 1.153 301 I CA 0.985 62.277 61.300 -0.013 0.000 1.459 301 I CB 0.013 38.015 38.000 0.003 0.000 1.149 301 I HN 0.447 nan 8.210 nan 0.000 0.443 302 D N -0.545 119.845 120.400 -0.016 0.000 2.469 302 D HA -0.018 4.622 4.640 0.000 0.000 0.213 302 D C 1.828 178.109 176.300 -0.032 0.000 1.135 302 D CA -0.052 53.946 54.000 -0.004 0.000 0.834 302 D CB 0.024 40.856 40.800 0.053 0.000 1.009 302 D HN -0.094 nan 8.370 nan 0.000 0.507 303 R N 0.323 120.797 120.500 -0.043 0.000 2.066 303 R HA 0.031 4.371 4.340 0.000 0.000 0.232 303 R C 0.487 176.803 176.300 0.027 0.000 1.131 303 R CA 1.217 57.299 56.100 -0.029 0.000 0.955 303 R CB -0.184 30.081 30.300 -0.058 0.000 0.851 303 R HN 0.070 nan 8.270 nan 0.000 0.432 304 Q N 0.444 120.274 119.800 0.050 0.000 2.293 304 Q HA 0.072 4.412 4.340 0.000 0.000 0.251 304 Q C 0.405 176.472 176.000 0.112 0.000 0.930 304 Q CA 0.069 55.920 55.803 0.080 0.000 0.893 304 Q CB 1.280 30.072 28.738 0.090 0.000 1.215 304 Q HN 0.244 nan 8.270 nan 0.000 0.425 305 R N 2.158 122.724 120.500 0.111 0.000 2.115 305 R HA -0.133 4.207 4.340 0.000 0.000 0.230 305 R C 1.313 177.686 176.300 0.122 0.000 1.111 305 R CA 1.597 57.771 56.100 0.124 0.000 0.976 305 R CB 0.283 30.645 30.300 0.104 0.000 0.870 305 R HN 0.660 nan 8.270 nan 0.000 0.445 306 N N -1.107 117.669 118.700 0.126 0.000 2.415 306 N HA -0.106 4.635 4.740 0.000 0.000 0.176 306 N C -0.314 175.316 175.510 0.201 0.000 1.042 306 N CA 0.729 53.860 53.050 0.135 0.000 0.902 306 N CB 0.084 38.642 38.487 0.118 0.000 0.986 306 N HN 0.263 nan 8.380 nan 0.000 0.447 307 H N -1.430 117.708 119.070 0.112 0.000 3.026 307 H HA 0.569 5.126 4.556 0.000 0.000 0.352 307 H C 0.058 175.486 175.328 0.167 0.000 1.090 307 H CA 0.342 56.486 56.048 0.160 0.000 1.268 307 H CB 1.431 31.274 29.762 0.135 0.000 1.816 307 H HN 0.333 nan 8.280 nan 0.000 0.518 308 G N 2.588 111.339 108.800 -0.082 0.000 2.255 308 G HA2 -0.006 3.954 3.960 0.000 0.000 0.216 308 G HA3 -0.006 3.954 3.960 0.000 0.000 0.216 308 G C -1.561 173.345 174.900 0.009 0.000 1.307 308 G CA -0.320 44.768 45.100 -0.020 0.000 1.162 308 G HN 0.636 nan 8.290 nan 0.000 0.494 309 I N 0.982 121.546 120.570 -0.011 0.000 2.499 309 I HA 0.338 4.508 4.170 0.000 0.000 0.288 309 I C 0.222 176.379 176.117 0.066 0.000 1.048 309 I CA -0.890 60.414 61.300 0.006 0.000 1.062 309 I CB 1.991 39.952 38.000 -0.065 0.000 1.238 309 I HN 0.658 nan 8.210 nan 0.000 0.426 310 H N 4.800 123.886 119.070 0.026 0.000 2.897 310 H HA -0.024 4.532 4.556 0.000 0.000 0.347 310 H C 0.511 175.894 175.328 0.092 0.000 1.068 310 H CA 0.711 56.807 56.048 0.081 0.000 1.426 310 H CB 0.983 30.788 29.762 0.072 0.000 1.410 310 H HN 0.649 nan 8.280 nan 0.000 0.597 311 F N 5.407 125.095 119.950 -0.435 0.000 2.192 311 F HA -0.239 4.288 4.527 0.000 0.000 0.301 311 F C 2.607 178.324 175.800 -0.139 0.000 1.079 311 F CA 1.837 59.668 58.000 -0.281 0.000 1.303 311 F CB -0.122 38.564 39.000 -0.523 0.000 1.024 311 F HN 0.683 nan 8.300 nan 0.000 0.494 312 R N -0.325 120.225 120.500 0.083 0.000 2.127 312 R HA -0.123 4.217 4.340 0.000 0.000 0.238 312 R C 1.813 178.078 176.300 -0.057 0.000 1.134 312 R CA 1.941 58.053 56.100 0.021 0.000 0.975 312 R CB -1.415 29.085 30.300 0.332 0.000 0.865 312 R HN 0.299 nan 8.270 nan 0.000 0.447 313 V N 1.958 121.878 119.914 0.010 0.000 2.379 313 V HA -0.158 3.962 4.120 0.000 0.000 0.245 313 V C 2.489 178.627 176.094 0.073 0.000 1.044 313 V CA 1.478 63.800 62.300 0.037 0.000 1.036 313 V CB -0.378 31.455 31.823 0.017 0.000 0.664 313 V HN 0.283 nan 8.190 nan 0.000 0.453 314 L N 0.101 121.326 121.223 0.004 0.000 2.131 314 L HA -0.141 4.199 4.340 0.000 0.000 0.210 314 L C 2.661 179.453 176.870 -0.130 0.000 1.092 314 L CA 1.414 56.310 54.840 0.094 0.000 0.759 314 L CB -0.798 41.318 42.059 0.095 0.000 0.903 314 L HN 0.373 nan 8.230 nan 0.000 0.435 315 A N 0.236 122.703 122.820 -0.589 0.000 1.872 315 A HA -0.155 4.165 4.320 0.000 0.000 0.214 315 A C 2.348 179.817 177.584 -0.193 0.000 1.187 315 A CA 1.205 52.918 52.037 -0.540 0.000 0.614 315 A CB -0.256 18.304 19.000 -0.733 0.000 0.826 315 A HN 0.249 nan 8.150 nan 0.000 0.442 316 K N -0.122 120.258 120.400 -0.032 0.000 2.032 316 K HA -0.154 4.166 4.320 0.000 0.000 0.209 316 K C 2.301 178.947 176.600 0.075 0.000 1.048 316 K CA 1.276 57.674 56.287 0.185 0.000 0.927 316 K CB -0.384 32.265 32.500 0.247 0.000 0.712 316 K HN 0.440 nan 8.250 nan 0.000 0.441 317 A N 1.949 124.786 122.820 0.028 0.000 1.908 317 A HA -0.165 4.156 4.320 0.000 0.000 0.218 317 A C 2.069 179.616 177.584 -0.061 0.000 1.181 317 A CA 1.127 53.104 52.037 -0.099 0.000 0.627 317 A CB -0.576 18.323 19.000 -0.168 0.000 0.818 317 A HN 0.263 nan 8.150 nan 0.000 0.445 318 L N -0.379 120.832 121.223 -0.020 0.000 2.093 318 L HA -0.131 4.209 4.340 0.000 0.000 0.208 318 L C 2.460 179.191 176.870 -0.232 0.000 1.085 318 L CA 2.348 57.054 54.840 -0.224 0.000 0.755 318 L CB -0.865 40.778 42.059 -0.693 0.000 0.904 318 L HN 0.550 nan 8.230 nan 0.000 0.435 319 R N -0.493 119.859 120.500 -0.247 0.000 2.091 319 R HA -0.191 4.149 4.340 0.000 0.000 0.238 319 R C 2.338 178.483 176.300 -0.259 0.000 1.136 319 R CA 1.930 57.835 56.100 -0.326 0.000 0.959 319 R CB -0.131 29.826 30.300 -0.573 0.000 0.856 319 R HN 0.359 nan 8.270 nan 0.000 0.437 320 M N -0.907 118.552 119.600 -0.236 0.000 2.099 320 M HA -0.122 4.358 4.480 0.000 0.000 0.262 320 M C 2.516 178.714 176.300 -0.170 0.000 1.067 320 M CA 1.753 56.826 55.300 -0.377 0.000 1.124 320 M CB -0.289 31.821 32.600 -0.817 0.000 1.353 320 M HN 0.154 nan 8.290 nan 0.000 0.410 321 S N -0.352 115.293 115.700 -0.091 0.000 2.359 321 S HA 0.032 4.502 4.470 0.000 0.000 0.224 321 S C 0.839 175.461 174.600 0.037 0.000 1.035 321 S CA 1.422 59.664 58.200 0.070 0.000 1.018 321 S CB -0.363 62.964 63.200 0.211 0.000 0.876 321 S HN 0.671 nan 8.310 nan 0.000 0.448 322 G N -1.580 107.193 108.800 -0.046 0.000 2.873 322 G HA2 0.427 4.387 3.960 0.000 0.000 0.507 322 G HA3 0.427 4.387 3.960 0.000 0.000 0.507 322 G C -0.392 174.441 174.900 -0.111 0.000 1.440 322 G CA -0.415 44.640 45.100 -0.075 0.000 1.016 322 G HN 0.963 nan 8.290 nan 0.000 0.615 323 G N 0.635 109.348 108.800 -0.145 0.000 2.733 323 G HA2 0.585 4.545 3.960 0.000 0.000 0.297 323 G HA3 0.585 4.545 3.960 0.000 0.000 0.297 323 G C -0.079 174.742 174.900 -0.132 0.000 1.452 323 G CA 0.065 45.072 45.100 -0.154 0.000 0.940 323 G HN 0.321 nan 8.290 nan 0.000 0.547 324 D N -0.125 120.205 120.400 -0.116 0.000 2.194 324 D HA 0.053 4.693 4.640 0.000 0.000 0.204 324 D C 0.469 176.810 176.300 0.070 0.000 0.964 324 D CA 1.182 55.152 54.000 -0.051 0.000 0.846 324 D CB 0.258 41.011 40.800 -0.078 0.000 0.962 324 D HN 0.580 nan 8.370 nan 0.000 0.490 325 H N -1.015 117.931 119.070 -0.206 0.000 2.679 325 H HA 0.556 5.112 4.556 0.000 0.000 0.367 325 H C -1.093 174.047 175.328 -0.314 0.000 1.162 325 H CA -1.096 54.806 56.048 -0.244 0.000 1.181 325 H CB 2.673 32.265 29.762 -0.284 0.000 1.693 325 H HN -0.130 nan 8.280 nan 0.000 0.538 326 L N 1.586 122.735 121.223 -0.123 0.000 2.493 326 L HA 0.216 4.556 4.340 0.000 0.000 0.265 326 L C -0.894 175.952 176.870 -0.040 0.000 0.954 326 L CA -0.378 54.388 54.840 -0.124 0.000 0.844 326 L CB 1.623 43.616 42.059 -0.109 0.000 1.302 326 L HN 0.712 nan 8.230 nan 0.000 0.405 327 H N 2.462 121.412 119.070 -0.199 0.000 2.897 327 H HA 0.199 4.755 4.556 0.000 0.000 0.347 327 H C 0.242 175.487 175.328 -0.138 0.000 1.068 327 H CA 0.789 56.722 56.048 -0.191 0.000 1.426 327 H CB 1.017 30.599 29.762 -0.300 0.000 1.410 327 H HN 0.763 nan 8.280 nan 0.000 0.597 328 S N 1.535 117.238 115.700 0.004 0.000 2.632 328 S HA 0.307 4.777 4.470 0.000 0.000 0.237 328 S C 0.946 175.675 174.600 0.215 0.000 1.037 328 S CA 0.055 58.395 58.200 0.232 0.000 1.009 328 S CB 1.124 64.527 63.200 0.338 0.000 0.974 328 S HN 1.098 nan 8.310 nan 0.000 0.544 329 G N 1.317 110.121 108.800 0.008 0.000 2.746 329 G HA2 -0.084 3.876 3.960 0.000 0.000 0.685 329 G HA3 -0.084 3.876 3.960 0.000 0.000 0.685 329 G C 0.252 175.203 174.900 0.085 0.000 1.350 329 G CA 0.132 45.253 45.100 0.035 0.000 0.837 329 G HN 0.998 nan 8.290 nan 0.000 0.564 330 T N -3.031 111.551 114.554 0.047 0.000 2.975 330 T HA 0.455 4.805 4.350 0.000 0.000 0.257 330 T C 1.856 176.622 174.700 0.111 0.000 1.003 330 T CA 1.282 63.420 62.100 0.065 0.000 0.932 330 T CB 0.434 69.222 68.868 -0.132 0.000 1.087 330 T HN 2.282 nan 8.240 nan 0.000 0.512 331 V N 0.936 120.890 119.914 0.067 0.000 0.489 331 V HA -0.349 3.772 4.120 0.000 0.000 0.092 331 V C 2.151 178.253 176.094 0.013 0.000 2.367 331 V CA 2.128 64.446 62.300 0.030 0.000 3.630 331 V CB -2.026 29.796 31.823 -0.003 0.000 0.914 331 V HN 0.696 nan 8.190 nan 0.000 0.957 332 V N -1.181 118.714 119.914 -0.032 0.000 3.506 332 V HA 0.624 4.744 4.120 0.000 0.000 0.263 332 V C 1.333 177.331 176.094 -0.160 0.000 1.203 332 V CA 1.428 63.694 62.300 -0.057 0.000 1.133 332 V CB -0.154 31.638 31.823 -0.051 0.000 0.802 332 V HN 0.927 nan 8.190 nan 0.000 0.459 333 G N 1.327 109.970 108.800 -0.262 0.000 2.531 333 G HA2 0.271 4.231 3.960 0.000 0.000 0.253 333 G HA3 0.271 4.231 3.960 0.000 0.000 0.253 333 G C 0.762 175.350 174.900 -0.520 0.000 1.439 333 G CA 0.057 44.916 45.100 -0.402 0.000 1.056 333 G HN 0.492 nan 8.290 nan 0.000 0.555 334 K N -1.203 118.663 120.400 -0.892 0.000 2.366 334 K HA 0.147 4.468 4.320 0.000 0.000 0.198 334 K C 0.173 176.561 176.600 -0.353 0.000 1.044 334 K CA 0.374 56.102 56.287 -0.932 0.000 0.973 334 K CB -0.223 31.722 32.500 -0.925 0.000 0.767 334 K HN 0.167 nan 8.250 nan 0.000 0.475 335 L N 1.783 122.857 121.223 -0.249 0.000 2.334 335 L HA 0.306 4.646 4.340 0.000 0.000 0.272 335 L C -0.037 176.789 176.870 -0.074 0.000 1.020 335 L CA -0.917 53.839 54.840 -0.140 0.000 0.812 335 L CB 1.732 43.726 42.059 -0.109 0.000 1.264 335 L HN 0.078 nan 8.230 nan 0.000 0.439 336 E N 0.707 120.881 120.200 -0.043 0.000 2.392 336 E HA 0.458 4.809 4.350 0.000 0.000 0.264 336 E C -0.308 176.318 176.600 0.044 0.000 1.024 336 E CA 0.043 56.448 56.400 0.009 0.000 0.903 336 E CB 0.699 30.403 29.700 0.008 0.000 0.963 336 E HN 0.757 nan 8.360 nan 0.000 0.432 337 G N 4.263 113.107 108.800 0.075 0.000 2.287 337 G HA2 -0.032 3.929 3.960 0.000 0.000 0.303 337 G HA3 -0.032 3.929 3.960 0.000 0.000 0.303 337 G C -0.979 173.977 174.900 0.093 0.000 2.212 337 G CA -0.724 44.449 45.100 0.121 0.000 0.928 337 G HN 0.477 nan 8.290 nan 0.000 0.440 338 E N 2.187 122.451 120.200 0.106 0.000 2.413 338 E HA 0.087 4.437 4.350 0.000 0.000 0.263 338 E C 1.490 178.099 176.600 0.015 0.000 1.015 338 E CA -0.464 55.977 56.400 0.069 0.000 0.916 338 E CB 0.929 30.681 29.700 0.087 0.000 0.947 338 E HN 0.583 nan 8.360 nan 0.000 0.440 339 R N 3.205 123.695 120.500 -0.017 0.000 2.094 339 R HA -0.198 4.142 4.340 0.000 0.000 0.239 339 R C 1.471 177.706 176.300 -0.109 0.000 1.137 339 R CA 1.841 57.895 56.100 -0.078 0.000 0.943 339 R CB 0.074 30.337 30.300 -0.061 0.000 0.850 339 R HN 0.509 nan 8.270 nan 0.000 0.433 340 E N 0.005 120.167 120.200 -0.063 0.000 2.072 340 E HA -0.105 4.245 4.350 0.000 0.000 0.190 340 E C 2.159 178.716 176.600 -0.072 0.000 0.982 340 E CA 0.932 57.292 56.400 -0.067 0.000 0.803 340 E CB -0.312 29.367 29.700 -0.035 0.000 0.755 340 E HN 0.200 nan 8.360 nan 0.000 0.453 341 V N 1.540 121.445 119.914 -0.016 0.000 2.282 341 V HA -0.282 3.838 4.120 0.000 0.000 0.249 341 V C 2.357 178.338 176.094 -0.189 0.000 1.057 341 V CA 2.318 64.652 62.300 0.057 0.000 1.032 341 V CB -0.864 31.109 31.823 0.250 0.000 0.645 341 V HN 0.298 nan 8.190 nan 0.000 0.447 342 T N 0.115 114.442 114.554 -0.378 0.000 2.737 342 T HA -0.082 4.268 4.350 0.000 0.000 0.265 342 T C 1.891 176.121 174.700 -0.783 0.000 1.038 342 T CA 1.403 62.941 62.100 -0.937 0.000 1.144 342 T CB -0.287 68.322 68.868 -0.432 0.000 0.866 342 T HN 0.291 nan 8.240 nan 0.000 0.434 343 L N 0.772 121.744 121.223 -0.419 0.000 2.042 343 L HA -0.075 4.265 4.340 0.000 0.000 0.210 343 L C 2.975 179.728 176.870 -0.196 0.000 1.076 343 L CA 1.416 56.084 54.840 -0.285 0.000 0.749 343 L CB -1.080 40.858 42.059 -0.201 0.000 0.893 343 L HN 0.367 nan 8.230 nan 0.000 0.432 344 G N 0.982 109.683 108.800 -0.164 0.000 2.459 344 G HA2 -0.328 3.632 3.960 0.000 0.000 0.217 344 G HA3 -0.328 3.632 3.960 0.000 0.000 0.217 344 G C 1.299 176.240 174.900 0.067 0.000 1.183 344 G CA 1.112 46.194 45.100 -0.031 0.000 0.776 344 G HN 0.492 nan 8.290 nan 0.000 0.552 345 F N 0.625 120.660 119.950 0.143 0.000 2.456 345 F HA 0.253 4.781 4.527 0.000 0.000 0.298 345 F C 2.198 178.087 175.800 0.148 0.000 1.104 345 F CA 0.014 58.114 58.000 0.167 0.000 1.435 345 F CB -0.872 38.271 39.000 0.239 0.000 1.078 345 F HN -0.007 nan 8.300 nan 0.000 0.546 346 V N 1.447 121.425 119.914 0.107 0.000 2.287 346 V HA -0.285 3.835 4.120 0.000 0.000 0.248 346 V C 2.178 178.345 176.094 0.123 0.000 1.053 346 V CA 2.413 64.804 62.300 0.152 0.000 1.027 346 V CB -0.706 31.150 31.823 0.055 0.000 0.646 346 V HN 0.246 nan 8.190 nan 0.000 0.447 347 D N -0.015 120.436 120.400 0.085 0.000 2.117 347 D HA -0.125 4.515 4.640 0.000 0.000 0.197 347 D C 2.094 178.481 176.300 0.146 0.000 0.987 347 D CA 1.183 55.240 54.000 0.095 0.000 0.829 347 D CB -0.279 40.567 40.800 0.076 0.000 0.961 347 D HN 0.342 nan 8.370 nan 0.000 0.460 348 L N -0.237 121.109 121.223 0.204 0.000 2.191 348 L HA -0.095 4.245 4.340 0.000 0.000 0.212 348 L C 2.431 179.400 176.870 0.165 0.000 1.103 348 L CA 0.685 55.708 54.840 0.304 0.000 0.769 348 L CB -0.229 42.032 42.059 0.337 0.000 0.908 348 L HN 0.049 nan 8.230 nan 0.000 0.438 349 M N -1.331 118.317 119.600 0.080 0.000 2.236 349 M HA -0.091 4.389 4.480 0.000 0.000 0.266 349 M C 2.280 178.479 176.300 -0.168 0.000 1.070 349 M CA 1.545 56.800 55.300 -0.075 0.000 1.137 349 M CB -0.048 32.577 32.600 0.042 0.000 1.378 349 M HN 0.108 nan 8.290 nan 0.000 0.426 350 R N -0.480 119.985 120.500 -0.058 0.000 2.146 350 R HA 0.091 4.432 4.340 0.000 0.000 0.206 350 R C -0.019 176.253 176.300 -0.046 0.000 1.049 350 R CA 0.343 56.413 56.100 -0.050 0.000 1.029 350 R CB 0.191 30.502 30.300 0.018 0.000 0.949 350 R HN 0.257 nan 8.270 nan 0.000 0.471 351 D N 0.143 120.550 120.400 0.010 0.000 2.387 351 D HA 0.007 4.647 4.640 0.000 0.000 0.251 351 D C 0.299 176.687 176.300 0.145 0.000 1.141 351 D CA -0.074 53.978 54.000 0.086 0.000 0.987 351 D CB 1.132 42.014 40.800 0.137 0.000 1.116 351 D HN -0.106 nan 8.370 nan 0.000 0.491 352 D N -1.258 119.264 120.400 0.203 0.000 2.271 352 D HA -0.073 4.567 4.640 0.000 0.000 0.206 352 D C -0.687 175.867 176.300 0.423 0.000 0.967 352 D CA 0.517 54.691 54.000 0.291 0.000 0.867 352 D CB 0.276 41.201 40.800 0.208 0.000 0.960 352 D HN 0.302 nan 8.370 nan 0.000 0.509 353 Y N -0.100 120.321 120.300 0.201 0.000 2.330 353 Y HA 0.440 4.991 4.550 0.000 0.000 0.324 353 Y C -1.703 174.275 175.900 0.129 0.000 1.093 353 Y CA -0.957 57.228 58.100 0.142 0.000 1.103 353 Y CB 1.601 40.113 38.460 0.087 0.000 1.183 353 Y HN -0.322 nan 8.280 nan 0.000 0.433 354 V N 6.003 125.819 119.914 -0.164 0.000 2.443 354 V HA 0.319 4.439 4.120 0.000 0.000 0.293 354 V C -0.405 175.589 176.094 -0.166 0.000 1.021 354 V CA -1.017 61.255 62.300 -0.047 0.000 0.848 354 V CB 1.427 33.286 31.823 0.061 0.000 0.998 354 V HN 0.678 nan 8.190 nan 0.000 0.424 355 E N 2.944 123.116 120.200 -0.047 0.000 2.383 355 E HA 0.114 4.464 4.350 0.000 0.000 0.264 355 E C 0.129 176.720 176.600 -0.015 0.000 1.050 355 E CA -0.400 55.985 56.400 -0.025 0.000 0.896 355 E CB 1.140 30.881 29.700 0.068 0.000 0.982 355 E HN 0.557 nan 8.360 nan 0.000 0.424 356 K N 2.127 122.521 120.400 -0.011 0.000 2.550 356 K HA -0.155 4.166 4.320 0.000 0.000 0.280 356 K C -0.579 176.004 176.600 -0.029 0.000 0.987 356 K CA 0.764 57.044 56.287 -0.011 0.000 1.048 356 K CB 0.300 32.796 32.500 -0.006 0.000 0.879 356 K HN 0.345 nan 8.250 nan 0.000 0.491 357 D N 3.826 124.193 120.400 -0.055 0.000 2.362 357 D HA 0.137 4.778 4.640 0.000 0.000 0.232 357 D C 0.244 176.475 176.300 -0.116 0.000 1.329 357 D CA -0.475 53.486 54.000 -0.065 0.000 0.944 357 D CB 0.592 41.373 40.800 -0.033 0.000 1.471 357 D HN 0.495 nan 8.370 nan 0.000 0.533 358 R N 0.787 121.184 120.500 -0.172 0.000 2.152 358 R HA -0.061 4.279 4.340 0.000 0.000 0.232 358 R C 1.801 177.994 176.300 -0.178 0.000 1.117 358 R CA 1.168 57.106 56.100 -0.268 0.000 0.981 358 R CB -0.525 29.592 30.300 -0.306 0.000 0.870 358 R HN 0.500 nan 8.270 nan 0.000 0.451 359 S N 0.009 115.642 115.700 -0.111 0.000 2.507 359 S HA -0.043 4.427 4.470 0.000 0.000 0.235 359 S C 1.479 176.044 174.600 -0.059 0.000 0.988 359 S CA 0.651 58.806 58.200 -0.074 0.000 0.944 359 S CB 0.018 63.186 63.200 -0.054 0.000 0.762 359 S HN 0.226 nan 8.310 nan 0.000 0.526 360 R N -0.118 120.345 120.500 -0.061 0.000 2.596 360 R HA 0.356 4.696 4.340 0.000 0.000 0.369 360 R C 1.153 177.441 176.300 -0.020 0.000 1.042 360 R CA 0.345 56.422 56.100 -0.038 0.000 1.120 360 R CB 0.515 30.795 30.300 -0.034 0.000 1.353 360 R HN 0.456 nan 8.270 nan 0.000 0.564 361 G N 1.443 110.211 108.800 -0.054 0.000 2.153 361 G HA2 -0.284 3.676 3.960 0.000 0.000 0.252 361 G HA3 -0.284 3.676 3.960 0.000 0.000 0.252 361 G C 0.094 175.039 174.900 0.074 0.000 0.994 361 G CA 0.006 45.097 45.100 -0.016 0.000 0.698 361 G HN 0.276 nan 8.290 nan 0.000 0.521 362 I N 0.611 121.183 120.570 0.004 0.000 2.281 362 I HA 0.338 4.509 4.170 0.000 0.000 0.293 362 I C 1.211 177.318 176.117 -0.017 0.000 1.085 362 I CA -0.892 60.445 61.300 0.063 0.000 1.257 362 I CB 0.480 38.506 38.000 0.043 0.000 1.430 362 I HN 0.059 nan 8.210 nan 0.000 0.489 363 Y N 5.153 125.350 120.300 -0.172 0.000 2.490 363 Y HA 0.201 4.751 4.550 0.000 0.000 0.285 363 Y C 0.252 175.834 175.900 -0.530 0.000 1.117 363 Y CA 0.392 58.261 58.100 -0.385 0.000 1.262 363 Y CB 0.056 38.152 38.460 -0.605 0.000 1.043 363 Y HN 0.296 nan 8.280 nan 0.000 0.553 364 F N -1.584 118.472 119.950 0.177 0.000 2.576 364 F HA 0.376 4.903 4.527 0.000 0.000 0.313 364 F C 0.302 176.088 175.800 -0.023 0.000 1.078 364 F CA -1.747 56.299 58.000 0.076 0.000 0.921 364 F CB 0.982 40.018 39.000 0.060 0.000 1.232 364 F HN -0.495 nan 8.300 nan 0.000 0.459 365 T N 1.961 116.592 114.554 0.129 0.000 2.867 365 T HA 0.153 4.503 4.350 0.000 0.000 0.297 365 T C -0.335 174.265 174.700 -0.167 0.000 0.989 365 T CA 0.179 62.236 62.100 -0.073 0.000 1.159 365 T CB 0.305 69.117 68.868 -0.094 0.000 0.928 365 T HN 0.429 nan 8.240 nan 0.000 0.538 366 Q N 2.930 122.548 119.800 -0.302 0.000 2.333 366 Q HA 0.325 4.665 4.340 0.000 0.000 0.268 366 Q C -1.345 174.335 176.000 -0.534 0.000 1.007 366 Q CA -0.657 54.901 55.803 -0.408 0.000 0.810 366 Q CB 1.187 29.709 28.738 -0.359 0.000 1.264 366 Q HN 0.471 nan 8.270 nan 0.000 0.452 367 D N 4.059 124.185 120.400 -0.456 0.000 2.392 367 D HA 0.250 4.890 4.640 0.000 0.000 0.228 367 D C -1.082 175.095 176.300 -0.205 0.000 1.074 367 D CA -0.240 53.649 54.000 -0.184 0.000 0.838 367 D CB 0.378 41.201 40.800 0.038 0.000 1.067 367 D HN 0.471 nan 8.370 nan 0.000 0.511 371 M N 3.899 123.574 119.600 0.125 0.000 2.261 371 M HA 0.140 4.620 4.480 0.000 0.000 0.350 371 M C -2.590 173.689 176.300 -0.035 0.000 1.343 371 M CA -0.627 54.709 55.300 0.059 0.000 1.003 371 M CB 0.224 32.892 32.600 0.115 0.000 1.848 371 M HN -0.130 nan 8.290 nan 0.000 0.456 372 P HA 0.094 nan 4.420 nan 0.000 0.268 372 P C -0.483 176.718 177.300 -0.165 0.000 1.208 372 P CA -0.066 62.988 63.100 -0.077 0.000 0.777 372 P CB 0.352 32.018 31.700 -0.057 0.000 0.875 373 G N 0.871 109.591 108.800 -0.132 0.000 2.476 373 G HA2 0.430 4.391 3.960 0.000 0.000 0.269 373 G HA3 0.430 4.391 3.960 0.000 0.000 0.269 373 G C -0.792 174.027 174.900 -0.134 0.000 1.195 373 G CA -0.397 44.600 45.100 -0.172 0.000 0.843 373 G HN 0.354 nan 8.290 nan 0.000 0.545 374 V N 2.808 122.626 119.914 -0.160 0.000 2.394 374 V HA 0.262 4.382 4.120 0.000 0.000 0.282 374 V C 0.435 176.494 176.094 -0.058 0.000 1.031 374 V CA -0.709 61.523 62.300 -0.113 0.000 0.881 374 V CB 1.420 33.143 31.823 -0.167 0.000 0.982 374 V HN 0.814 nan 8.190 nan 0.000 0.451 375 M N 9.889 129.474 119.600 -0.026 0.000 2.307 375 M HA 0.284 4.764 4.480 0.000 0.000 0.346 375 M C -2.291 173.942 176.300 -0.111 0.000 1.552 375 M CA -1.181 54.081 55.300 -0.062 0.000 1.116 375 M CB 0.568 33.111 32.600 -0.096 0.000 1.889 375 M HN 0.353 nan 8.290 nan 0.000 0.460 376 P HA 0.140 nan 4.420 nan 0.000 0.275 376 P C -1.287 175.854 177.300 -0.264 0.000 1.227 376 P CA -0.256 62.794 63.100 -0.084 0.000 0.781 376 P CB 0.706 32.440 31.700 0.058 0.000 0.906 377 V N 2.730 122.457 119.914 -0.311 0.000 2.409 377 V HA 0.524 4.644 4.120 0.000 0.000 0.291 377 V C 0.372 176.153 176.094 -0.521 0.000 1.020 377 V CA -0.843 61.189 62.300 -0.448 0.000 0.848 377 V CB 1.340 32.869 31.823 -0.489 0.000 0.990 377 V HN 0.685 nan 8.190 nan 0.000 0.430 378 A N 3.801 126.259 122.820 -0.603 0.000 2.252 378 A HA 0.819 5.139 4.320 0.000 0.000 0.309 378 A C 0.033 177.347 177.584 -0.450 0.000 1.285 378 A CA -0.235 51.459 52.037 -0.571 0.000 0.900 378 A CB 0.963 19.488 19.000 -0.791 0.000 1.157 378 A HN 0.870 nan 8.150 nan 0.000 0.536 379 S N 1.750 117.252 115.700 -0.330 0.000 2.533 379 S HA 0.758 5.228 4.470 0.000 0.000 0.271 379 S C -0.526 173.962 174.600 -0.187 0.000 1.143 379 S CA 0.374 58.413 58.200 -0.269 0.000 0.891 379 S CB 1.335 64.443 63.200 -0.155 0.000 1.105 379 S HN 2.566 nan 8.310 nan 0.000 0.468 380 G N 1.711 110.381 108.800 -0.217 0.000 3.071 380 G HA2 0.452 4.412 3.960 0.000 0.000 0.620 380 G HA3 0.452 4.412 3.960 0.000 0.000 0.620 380 G C 0.797 175.521 174.900 -0.293 0.000 1.204 380 G CA 0.271 45.256 45.100 -0.192 0.000 1.200 380 G HN 2.142 nan 8.290 nan 0.000 0.530 381 G N 0.309 108.959 108.800 -0.250 0.000 2.198 381 G HA2 -0.010 3.950 3.960 0.000 0.000 0.260 381 G HA3 -0.010 3.950 3.960 0.000 0.000 0.260 381 G C 0.575 175.397 174.900 -0.130 0.000 1.025 381 G CA 0.988 45.918 45.100 -0.283 0.000 0.769 381 G HN 2.267 nan 8.290 nan 0.000 0.507 382 I N -2.090 118.398 120.570 -0.136 0.000 2.607 382 I HA 0.957 5.127 4.170 0.000 0.000 0.305 382 I C 0.245 176.556 176.117 0.323 0.000 0.995 382 I CA -1.351 59.948 61.300 -0.001 0.000 1.148 382 I CB 1.609 39.432 38.000 -0.295 0.000 1.323 382 I HN 0.337 nan 8.210 nan 0.000 0.461 383 H N 1.631 121.083 119.070 0.637 0.000 3.038 383 H HA 0.478 5.034 4.556 0.000 0.000 0.289 383 H C 0.676 176.176 175.328 0.287 0.000 1.510 383 H CA -0.388 55.837 56.048 0.295 0.000 1.227 383 H CB 0.478 30.134 29.762 -0.176 0.000 1.880 383 H HN 0.341 nan 8.280 nan 0.000 0.594 384 V N -2.860 117.239 119.914 0.307 0.000 2.380 384 V HA -0.232 3.889 4.120 0.000 0.000 0.251 384 V C 1.337 177.449 176.094 0.030 0.000 1.063 384 V CA 1.805 64.124 62.300 0.030 0.000 1.055 384 V CB -1.244 30.507 31.823 -0.121 0.000 0.657 384 V HN 0.767 nan 8.190 nan 0.000 0.455 385 W N -0.280 121.168 121.300 0.246 0.000 2.525 385 W HA 0.056 4.717 4.660 0.000 0.000 0.259 385 W C 2.605 179.090 176.519 -0.055 0.000 1.253 385 W CA 1.035 58.426 57.345 0.077 0.000 1.262 385 W CB -0.468 29.066 29.460 0.123 0.000 1.122 385 W HN 0.344 nan 8.180 nan 0.000 0.607 386 H N -0.785 118.400 119.070 0.191 0.000 2.529 386 H HA -0.022 4.534 4.556 0.000 0.000 0.277 386 H C 1.915 177.341 175.328 0.163 0.000 0.999 386 H CA 1.086 57.208 56.048 0.123 0.000 1.256 386 H CB -0.428 29.352 29.762 0.029 0.000 1.402 386 H HN 0.167 nan 8.280 nan 0.000 0.566 387 M N 1.521 121.280 119.600 0.266 0.000 2.073 387 M HA -0.099 4.381 4.480 0.000 0.000 0.258 387 M C -0.937 175.465 176.300 0.169 0.000 1.070 387 M CA 1.713 57.142 55.300 0.215 0.000 1.103 387 M CB -0.981 31.683 32.600 0.107 0.000 1.321 387 M HN 0.071 nan 8.290 nan 0.000 0.405 388 P HA -0.094 nan 4.420 nan 0.000 0.215 388 P C 1.173 178.547 177.300 0.124 0.000 1.157 388 P CA 2.320 65.491 63.100 0.117 0.000 0.868 388 P CB -0.410 31.358 31.700 0.113 0.000 0.788 389 A N -0.668 122.241 122.820 0.149 0.000 1.902 389 A HA -0.170 4.150 4.320 0.000 0.000 0.217 389 A C 2.263 179.927 177.584 0.135 0.000 1.181 389 A CA 1.504 53.618 52.037 0.128 0.000 0.623 389 A CB -1.699 17.391 19.000 0.151 0.000 0.818 389 A HN 0.106 nan 8.150 nan 0.000 0.443 390 L N -0.661 120.680 121.223 0.196 0.000 2.017 390 L HA -0.169 4.171 4.340 0.000 0.000 0.208 390 L C 2.522 179.558 176.870 0.276 0.000 1.073 390 L CA 1.217 56.225 54.840 0.280 0.000 0.745 390 L CB -0.612 41.593 42.059 0.244 0.000 0.894 390 L HN 0.242 nan 8.230 nan 0.000 0.432 391 V N -0.461 119.563 119.914 0.184 0.000 2.427 391 V HA -0.243 3.877 4.120 0.000 0.000 0.248 391 V C 2.581 178.737 176.094 0.104 0.000 1.051 391 V CA 1.683 64.069 62.300 0.143 0.000 1.048 391 V CB -0.501 31.384 31.823 0.104 0.000 0.666 391 V HN 0.477 nan 8.190 nan 0.000 0.456 392 E N 0.325 120.570 120.200 0.075 0.000 2.051 392 E HA -0.201 4.149 4.350 0.000 0.000 0.192 392 E C 2.169 178.751 176.600 -0.029 0.000 0.991 392 E CA 1.649 58.066 56.400 0.028 0.000 0.799 392 E CB -0.118 29.598 29.700 0.025 0.000 0.748 392 E HN 0.602 nan 8.360 nan 0.000 0.449 393 I N -0.391 120.131 120.570 -0.080 0.000 2.163 393 I HA -0.243 3.927 4.170 0.000 0.000 0.240 393 I C 2.023 177.902 176.117 -0.396 0.000 1.081 393 I CA 1.127 62.235 61.300 -0.320 0.000 1.353 393 I CB -0.190 37.479 38.000 -0.552 0.000 1.054 393 I HN 0.031 nan 8.210 nan 0.000 0.407 394 F N 0.206 120.150 119.950 -0.010 0.000 2.530 394 F HA 0.328 4.855 4.527 0.000 0.000 0.292 394 F C 1.635 177.435 175.800 -0.001 0.000 1.109 394 F CA 0.598 58.590 58.000 -0.013 0.000 1.450 394 F CB -0.650 38.339 39.000 -0.018 0.000 1.114 394 F HN 0.152 nan 8.300 nan 0.000 0.560 395 G N 0.728 109.622 108.800 0.155 0.000 2.645 395 G HA2 -0.290 3.670 3.960 0.000 0.000 0.239 395 G HA3 -0.290 3.670 3.960 0.000 0.000 0.239 395 G C 0.232 175.200 174.900 0.113 0.000 1.331 395 G CA 0.160 45.323 45.100 0.105 0.000 0.890 395 G HN 0.155 nan 8.290 nan 0.000 0.572 396 D N 0.541 120.990 120.400 0.083 0.000 2.234 396 D HA 0.085 4.725 4.640 0.000 0.000 0.205 396 D C 0.892 177.230 176.300 0.065 0.000 0.962 396 D CA 1.081 55.124 54.000 0.072 0.000 0.855 396 D CB -0.079 40.761 40.800 0.066 0.000 0.951 396 D HN 0.355 nan 8.370 nan 0.000 0.500 397 D N 0.849 121.291 120.400 0.070 0.000 2.619 397 D HA 0.456 5.096 4.640 0.000 0.000 0.224 397 D C -0.322 175.998 176.300 0.033 0.000 1.133 397 D CA 0.111 54.142 54.000 0.051 0.000 1.017 397 D CB 0.155 40.988 40.800 0.055 0.000 1.077 397 D HN 0.015 nan 8.370 nan 0.000 0.503 398 A N 0.102 122.917 122.820 -0.008 0.000 2.610 398 A HA 0.553 4.873 4.320 0.000 0.000 0.291 398 A C -1.206 176.301 177.584 -0.127 0.000 1.086 398 A CA -0.759 51.216 52.037 -0.103 0.000 0.677 398 A CB 1.597 20.518 19.000 -0.131 0.000 1.278 398 A HN 0.373 nan 8.150 nan 0.000 0.414 399 C N 1.791 120.960 119.300 -0.218 0.000 2.345 399 C HA 0.779 5.239 4.460 0.000 0.000 0.323 399 C C -0.858 174.012 174.990 -0.200 0.000 1.276 399 C CA -0.588 58.347 59.018 -0.138 0.000 1.543 399 C CB -0.971 26.685 27.740 -0.141 0.000 2.211 399 C HN 0.664 nan 8.230 nan 0.000 0.493 400 L N 6.449 127.610 121.223 -0.104 0.000 2.296 400 L HA 0.534 4.874 4.340 0.000 0.000 0.286 400 L C -0.128 176.631 176.870 -0.184 0.000 1.023 400 L CA -0.158 54.565 54.840 -0.195 0.000 0.812 400 L CB 1.173 43.213 42.059 -0.031 0.000 1.223 400 L HN 0.631 nan 8.230 nan 0.000 0.421 401 Q N 3.416 122.961 119.800 -0.425 0.000 2.333 401 Q HA 0.545 4.885 4.340 0.000 0.000 0.267 401 Q C -1.510 174.175 176.000 -0.525 0.000 1.012 401 Q CA -0.456 55.177 55.803 -0.283 0.000 0.824 401 Q CB 2.583 31.216 28.738 -0.175 0.000 1.290 401 Q HN 0.434 nan 8.270 nan 0.000 0.449 402 F N 0.853 120.780 119.950 -0.038 0.000 2.552 402 F HA 0.342 4.869 4.527 0.000 0.000 0.369 402 F C 0.852 176.635 175.800 -0.029 0.000 1.112 402 F CA -0.676 57.300 58.000 -0.040 0.000 1.129 402 F CB 1.286 40.268 39.000 -0.030 0.000 1.360 402 F HN 0.753 nan 8.300 nan 0.000 0.473 403 G N 1.465 110.313 108.800 0.080 0.000 2.624 403 G HA2 0.052 4.012 3.960 0.000 0.000 0.216 403 G HA3 0.052 4.012 3.960 0.000 0.000 0.216 403 G C 1.787 176.738 174.900 0.085 0.000 1.274 403 G CA 0.626 45.765 45.100 0.065 0.000 0.856 403 G HN 0.730 nan 8.290 nan 0.000 0.555 404 G N 0.757 109.596 108.800 0.066 0.000 2.469 404 G HA2 0.000 3.960 3.960 0.000 0.000 0.220 404 G HA3 0.000 3.960 3.960 0.000 0.000 0.220 404 G C 1.675 176.613 174.900 0.064 0.000 1.136 404 G CA 1.407 46.558 45.100 0.085 0.000 0.759 404 G HN 0.729 nan 8.290 nan 0.000 0.562 405 G N -1.006 107.780 108.800 -0.022 0.000 2.776 405 G HA2 0.177 4.137 3.960 0.000 0.000 0.209 405 G HA3 0.177 4.137 3.960 0.000 0.000 0.209 405 G C 1.377 176.357 174.900 0.134 0.000 1.145 405 G CA 1.528 46.522 45.100 -0.177 0.000 0.791 405 G HN 0.426 nan 8.290 nan 0.000 0.530 406 T N -0.028 114.648 114.554 0.203 0.000 3.138 406 T HA 0.105 4.455 4.350 0.000 0.000 0.245 406 T C 1.945 176.778 174.700 0.221 0.000 0.982 406 T CA -0.136 62.083 62.100 0.198 0.000 1.134 406 T CB -0.004 68.933 68.868 0.115 0.000 1.032 406 T HN 0.059 nan 8.240 nan 0.000 0.442 407 L N 1.521 122.849 121.223 0.175 0.000 2.552 407 L HA 0.288 4.628 4.340 0.000 0.000 0.227 407 L C 2.229 179.223 176.870 0.206 0.000 1.146 407 L CA 0.713 55.641 54.840 0.147 0.000 0.858 407 L CB -0.146 41.965 42.059 0.087 0.000 0.969 407 L HN 0.361 nan 8.230 nan 0.000 0.451 408 G N -2.918 106.076 108.800 0.324 0.000 3.088 408 G HA2 -0.085 3.875 3.960 0.000 0.000 0.217 408 G HA3 -0.085 3.875 3.960 0.000 0.000 0.217 408 G C 0.546 175.676 174.900 0.382 0.000 1.159 408 G CA -0.290 45.059 45.100 0.415 0.000 0.760 408 G HN 0.265 nan 8.290 nan 0.000 0.550 409 H N 2.037 121.266 119.070 0.264 0.000 2.964 409 H HA 0.075 4.631 4.556 0.000 0.000 0.328 409 H C -1.098 174.196 175.328 -0.056 0.000 1.030 409 H CA -1.100 54.945 56.048 -0.004 0.000 1.445 409 H CB 1.999 31.775 29.762 0.024 0.000 1.449 409 H HN 0.026 nan 8.280 nan 0.000 0.581 410 P HA -0.128 nan 4.420 nan 0.000 0.225 410 P C 0.642 178.170 177.300 0.381 0.000 1.148 410 P CA 1.025 64.120 63.100 -0.008 0.000 0.779 410 P CB 0.093 31.693 31.700 -0.166 0.000 0.780 411 W N 0.287 121.778 121.300 0.318 0.000 3.220 411 W HA 0.501 5.161 4.660 0.000 0.000 0.328 411 W C 1.110 177.675 176.519 0.077 0.000 1.205 411 W CA 0.427 57.874 57.345 0.170 0.000 1.773 411 W CB -0.615 28.935 29.460 0.150 0.000 1.086 411 W HN 0.049 nan 8.180 nan 0.000 0.622 412 G N 0.928 109.904 108.800 0.293 0.000 2.566 412 G HA2 -0.280 3.680 3.960 0.000 0.000 0.599 412 G HA3 -0.280 3.680 3.960 0.000 0.000 0.599 412 G C 0.640 175.570 174.900 0.050 0.000 1.292 412 G CA -0.190 44.993 45.100 0.138 0.000 0.922 412 G HN -0.040 nan 8.290 nan 0.000 0.514 413 N N -0.013 118.694 118.700 0.011 0.000 2.106 413 N HA 0.014 4.754 4.740 0.000 0.000 0.188 413 N C 2.728 178.182 175.510 -0.093 0.000 1.029 413 N CA 2.482 55.514 53.050 -0.029 0.000 0.848 413 N CB -0.726 37.738 38.487 -0.039 0.000 1.007 413 N HN 1.075 nan 8.380 nan 0.000 0.423 414 A N 1.633 124.385 122.820 -0.113 0.000 1.877 414 A HA -0.044 4.276 4.320 0.000 0.000 0.216 414 A C -0.176 177.317 177.584 -0.152 0.000 1.186 414 A CA 1.344 53.298 52.037 -0.139 0.000 0.620 414 A CB -1.550 17.363 19.000 -0.146 0.000 0.822 414 A HN 0.217 nan 8.150 nan 0.000 0.443 415 P HA -0.111 nan 4.420 nan 0.000 0.215 415 P C 1.771 178.704 177.300 -0.611 0.000 1.153 415 P CA 1.753 64.668 63.100 -0.308 0.000 0.853 415 P CB -0.385 31.188 31.700 -0.213 0.000 0.788 416 G N 0.185 108.603 108.800 -0.637 0.000 2.476 416 G HA2 -0.304 3.657 3.960 0.000 0.000 0.218 416 G HA3 -0.304 3.657 3.960 0.000 0.000 0.218 416 G C 1.679 176.492 174.900 -0.145 0.000 1.164 416 G CA 1.177 46.091 45.100 -0.311 0.000 0.768 416 G HN 0.338 nan 8.290 nan 0.000 0.560 417 A N 1.165 123.905 122.820 -0.132 0.000 1.877 417 A HA 0.249 4.569 4.320 0.000 0.000 0.216 417 A C 2.861 180.374 177.584 -0.118 0.000 1.186 417 A CA 2.424 54.399 52.037 -0.103 0.000 0.620 417 A CB -0.923 18.022 19.000 -0.091 0.000 0.822 417 A HN 0.893 nan 8.150 nan 0.000 0.443 418 A N -0.071 122.671 122.820 -0.130 0.000 1.908 418 A HA 0.090 4.410 4.320 0.000 0.000 0.218 418 A C 2.531 180.055 177.584 -0.100 0.000 1.181 418 A CA 2.378 54.354 52.037 -0.102 0.000 0.627 418 A CB -1.119 17.821 19.000 -0.099 0.000 0.818 418 A HN 1.121 nan 8.150 nan 0.000 0.445 419 A N 0.254 122.995 122.820 -0.132 0.000 1.883 419 A HA -0.258 4.062 4.320 0.000 0.000 0.217 419 A C 1.904 179.405 177.584 -0.137 0.000 1.186 419 A CA 1.947 53.922 52.037 -0.105 0.000 0.624 419 A CB -0.967 18.007 19.000 -0.043 0.000 0.822 419 A HN 0.720 nan 8.150 nan 0.000 0.444 420 N N -1.120 117.459 118.700 -0.201 0.000 2.084 420 N HA -0.199 4.541 4.740 0.000 0.000 0.190 420 N C 1.986 177.369 175.510 -0.211 0.000 1.030 420 N CA 1.512 54.352 53.050 -0.349 0.000 0.849 420 N CB -0.161 38.013 38.487 -0.521 0.000 1.012 420 N HN 0.428 nan 8.380 nan 0.000 0.423 421 R N 1.189 121.613 120.500 -0.125 0.000 2.081 421 R HA -0.013 4.327 4.340 0.000 0.000 0.235 421 R C 1.777 178.057 176.300 -0.034 0.000 1.131 421 R CA 1.044 57.105 56.100 -0.065 0.000 0.960 421 R CB -0.779 29.491 30.300 -0.049 0.000 0.856 421 R HN 0.034 nan 8.270 nan 0.000 0.436 422 V N 0.917 120.822 119.914 -0.015 0.000 2.295 422 V HA -0.236 3.885 4.120 0.000 0.000 0.246 422 V C 2.376 178.470 176.094 -0.000 0.000 1.049 422 V CA 2.025 64.351 62.300 0.042 0.000 1.024 422 V CB -1.055 30.840 31.823 0.119 0.000 0.648 422 V HN 0.546 nan 8.190 nan 0.000 0.447 423 A N -0.194 122.594 122.820 -0.052 0.000 1.883 423 A HA -0.242 4.078 4.320 0.000 0.000 0.217 423 A C 2.186 179.746 177.584 -0.041 0.000 1.186 423 A CA 2.341 54.334 52.037 -0.073 0.000 0.624 423 A CB -0.636 18.283 19.000 -0.135 0.000 0.822 423 A HN 0.479 nan 8.150 nan 0.000 0.444 424 L N -0.049 121.152 121.223 -0.038 0.000 2.027 424 L HA -0.133 4.207 4.340 0.000 0.000 0.206 424 L C 2.199 179.071 176.870 0.003 0.000 1.074 424 L CA 2.433 57.275 54.840 0.003 0.000 0.745 424 L CB -0.616 41.452 42.059 0.015 0.000 0.898 424 L HN 0.510 nan 8.230 nan 0.000 0.433 425 E N -0.351 119.844 120.200 -0.008 0.000 2.106 425 E HA -0.186 4.164 4.350 0.000 0.000 0.192 425 E C 2.139 178.723 176.600 -0.028 0.000 0.984 425 E CA 1.028 57.420 56.400 -0.013 0.000 0.806 425 E CB -0.262 29.431 29.700 -0.013 0.000 0.750 425 E HN 0.672 nan 8.360 nan 0.000 0.458 426 A N 0.888 123.688 122.820 -0.034 0.000 1.898 426 A HA -0.176 4.144 4.320 0.000 0.000 0.216 426 A C 2.449 180.015 177.584 -0.030 0.000 1.181 426 A CA 1.121 53.127 52.037 -0.051 0.000 0.620 426 A CB -0.792 18.177 19.000 -0.051 0.000 0.819 426 A HN 0.337 nan 8.150 nan 0.000 0.442 427 C N -1.048 118.246 119.300 -0.010 0.000 2.429 427 C HA -0.065 4.395 4.460 0.000 0.000 0.277 427 C C 3.040 178.038 174.990 0.013 0.000 1.262 427 C CA 1.499 60.523 59.018 0.010 0.000 1.733 427 C CB -1.482 26.277 27.740 0.032 0.000 2.010 427 C HN 0.646 nan 8.230 nan 0.000 0.483 428 T N 0.245 114.805 114.554 0.011 0.000 2.708 428 T HA -0.260 4.090 4.350 0.000 0.000 0.266 428 T C 1.852 176.553 174.700 0.002 0.000 1.037 428 T CA 1.795 63.903 62.100 0.014 0.000 1.146 428 T CB -0.411 68.467 68.868 0.016 0.000 0.865 428 T HN 0.676 nan 8.240 nan 0.000 0.435 429 Q N 0.758 120.549 119.800 -0.014 0.000 2.030 429 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 429 Q C 2.523 178.510 176.000 -0.021 0.000 0.986 429 Q CA 1.746 57.533 55.803 -0.026 0.000 0.843 429 Q CB -0.375 28.331 28.738 -0.052 0.000 0.904 429 Q HN 0.522 nan 8.270 nan 0.000 0.420 430 A N 1.415 124.223 122.820 -0.021 0.000 1.883 430 A HA -0.256 4.065 4.320 0.000 0.000 0.217 430 A C 2.182 179.764 177.584 -0.003 0.000 1.186 430 A CA 1.690 53.719 52.037 -0.014 0.000 0.624 430 A CB -0.860 18.135 19.000 -0.009 0.000 0.822 430 A HN 0.453 nan 8.150 nan 0.000 0.444 431 R N 0.083 120.586 120.500 0.006 0.000 2.094 431 R HA -0.187 4.153 4.340 0.000 0.000 0.239 431 R C 1.916 178.220 176.300 0.007 0.000 1.137 431 R CA 2.077 58.184 56.100 0.011 0.000 0.943 431 R CB -0.651 29.661 30.300 0.020 0.000 0.850 431 R HN 0.759 nan 8.270 nan 0.000 0.433 432 N N 0.079 118.782 118.700 0.004 0.000 2.272 432 N HA -0.161 4.579 4.740 0.000 0.000 0.185 432 N C 1.069 176.577 175.510 -0.003 0.000 1.014 432 N CA 0.977 54.029 53.050 0.002 0.000 0.870 432 N CB -0.027 38.460 38.487 0.000 0.000 0.975 432 N HN 0.430 nan 8.380 nan 0.000 0.433 433 E N -0.358 119.838 120.200 -0.006 0.000 2.502 433 E HA 0.032 4.382 4.350 0.000 0.000 0.194 433 E C 0.988 177.585 176.600 -0.005 0.000 1.062 433 E CA 0.092 56.486 56.400 -0.009 0.000 0.867 433 E CB 0.268 29.959 29.700 -0.016 0.000 0.888 433 E HN 0.457 nan 8.360 nan 0.000 0.510 434 G N 1.749 110.549 108.800 -0.001 0.000 2.176 434 G HA2 -0.265 3.695 3.960 0.000 0.000 0.232 434 G HA3 -0.265 3.695 3.960 0.000 0.000 0.232 434 G C 0.212 175.114 174.900 0.004 0.000 0.986 434 G CA -0.360 44.741 45.100 0.002 0.000 0.643 434 G HN 0.095 nan 8.290 nan 0.000 0.522 435 R N 0.889 121.392 120.500 0.004 0.000 2.590 435 R HA 0.252 4.592 4.340 0.000 0.000 0.274 435 R C -0.588 175.719 176.300 0.012 0.000 1.061 435 R CA -0.245 55.860 56.100 0.008 0.000 1.081 435 R CB 0.603 30.907 30.300 0.007 0.000 0.984 435 R HN 0.262 nan 8.270 nan 0.000 0.448 436 D N 3.789 124.198 120.400 0.015 0.000 2.380 436 D HA 0.046 4.686 4.640 0.000 0.000 0.230 436 D C 1.088 177.403 176.300 0.025 0.000 1.154 436 D CA -0.138 53.873 54.000 0.017 0.000 0.859 436 D CB 0.870 41.679 40.800 0.015 0.000 1.045 436 D HN 0.421 nan 8.370 nan 0.000 0.495 437 L N 3.315 124.555 121.223 0.029 0.000 2.141 437 L HA -0.116 4.224 4.340 0.000 0.000 0.209 437 L C 2.534 179.432 176.870 0.047 0.000 1.094 437 L CA 0.909 55.773 54.840 0.040 0.000 0.763 437 L CB -0.246 41.840 42.059 0.045 0.000 0.908 437 L HN 0.425 nan 8.230 nan 0.000 0.437 438 A N 0.166 123.008 122.820 0.036 0.000 1.972 438 A HA -0.193 4.127 4.320 0.000 0.000 0.219 438 A C 2.412 180.019 177.584 0.039 0.000 1.169 438 A CA 1.634 53.693 52.037 0.036 0.000 0.635 438 A CB -0.310 18.703 19.000 0.021 0.000 0.810 438 A HN 0.361 nan 8.150 nan 0.000 0.446 439 R N -1.385 119.136 120.500 0.034 0.000 2.167 439 R HA 0.117 4.457 4.340 0.000 0.000 0.201 439 R C 0.969 177.293 176.300 0.040 0.000 1.024 439 R CA 0.886 57.006 56.100 0.033 0.000 1.053 439 R CB 0.180 30.494 30.300 0.024 0.000 0.987 439 R HN 0.544 nan 8.270 nan 0.000 0.493 440 E N -0.440 119.786 120.200 0.042 0.000 2.501 440 E HA 0.116 4.466 4.350 0.000 0.000 0.200 440 E C 1.244 177.880 176.600 0.060 0.000 1.016 440 E CA -0.081 56.346 56.400 0.046 0.000 0.921 440 E CB 1.146 30.865 29.700 0.033 0.000 1.034 440 E HN 0.337 nan 8.360 nan 0.000 0.468 441 G N 1.342 110.186 108.800 0.073 0.000 2.418 441 G HA2 -0.262 3.699 3.960 0.000 0.000 0.217 441 G HA3 -0.262 3.699 3.960 0.000 0.000 0.217 441 G C 1.500 176.476 174.900 0.127 0.000 1.158 441 G CA 0.801 45.956 45.100 0.091 0.000 0.771 441 G HN 0.386 nan 8.290 nan 0.000 0.545 442 G N 1.015 109.912 108.800 0.161 0.000 2.476 442 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 442 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 442 G C 1.475 176.494 174.900 0.197 0.000 1.164 442 G CA 1.444 46.688 45.100 0.241 0.000 0.768 442 G HN 0.353 nan 8.290 nan 0.000 0.560 443 D N 0.134 120.607 120.400 0.121 0.000 2.117 443 D HA -0.086 4.554 4.640 0.000 0.000 0.197 443 D C 2.785 179.122 176.300 0.061 0.000 0.987 443 D CA 0.806 54.858 54.000 0.087 0.000 0.829 443 D CB -0.541 40.294 40.800 0.058 0.000 0.961 443 D HN 0.226 nan 8.370 nan 0.000 0.460 444 V N 1.514 121.457 119.914 0.048 0.000 2.287 444 V HA -0.222 3.899 4.120 0.000 0.000 0.248 444 V C 2.459 178.549 176.094 -0.006 0.000 1.053 444 V CA 1.062 63.372 62.300 0.016 0.000 1.027 444 V CB -0.250 31.581 31.823 0.014 0.000 0.646 444 V HN 0.182 nan 8.190 nan 0.000 0.447 445 I N -0.268 120.293 120.570 -0.014 0.000 2.252 445 I HA -0.157 4.013 4.170 0.000 0.000 0.245 445 I C 2.654 178.682 176.117 -0.147 0.000 1.102 445 I CA 1.516 62.730 61.300 -0.144 0.000 1.385 445 I CB -1.186 36.643 38.000 -0.284 0.000 1.064 445 I HN 0.304 nan 8.210 nan 0.000 0.414 446 R N 0.409 120.907 120.500 -0.002 0.000 2.083 446 R HA -0.139 4.201 4.340 0.000 0.000 0.237 446 R C 2.525 178.850 176.300 0.042 0.000 1.137 446 R CA 1.840 57.980 56.100 0.067 0.000 0.951 446 R CB -0.253 30.146 30.300 0.166 0.000 0.851 446 R HN 0.284 nan 8.270 nan 0.000 0.434 447 S N 0.555 116.278 115.700 0.038 0.000 2.359 447 S HA -0.175 4.295 4.470 0.000 0.000 0.224 447 S C 2.058 176.700 174.600 0.070 0.000 1.035 447 S CA 1.338 59.565 58.200 0.045 0.000 1.018 447 S CB -0.229 62.981 63.200 0.018 0.000 0.876 447 S HN 0.501 nan 8.310 nan 0.000 0.448 448 A N 0.764 123.607 122.820 0.039 0.000 1.902 448 A HA -0.147 4.173 4.320 0.000 0.000 0.217 448 A C 2.424 180.075 177.584 0.110 0.000 1.181 448 A CA 1.611 53.705 52.037 0.095 0.000 0.623 448 A CB -1.340 17.673 19.000 0.023 0.000 0.818 448 A HN 0.649 nan 8.150 nan 0.000 0.443 449 c N -0.462 118.133 118.600 -0.008 0.000 2.413 449 c HA -0.118 4.452 4.570 0.000 0.000 0.276 449 c C 2.628 176.732 174.090 0.024 0.000 1.248 449 c CA 1.317 57.624 56.329 -0.037 0.000 1.742 449 c CB -1.194 41.264 42.510 -0.087 0.000 2.017 449 c HN 0.609 nan 8.230 nan 0.000 0.481 450 K N -0.887 119.555 120.400 0.070 0.000 2.148 450 K HA -0.182 4.138 4.320 0.000 0.000 0.204 450 K C 1.839 178.512 176.600 0.123 0.000 1.050 450 K CA 1.661 57.999 56.287 0.084 0.000 0.942 450 K CB -0.193 32.363 32.500 0.093 0.000 0.724 450 K HN 0.728 nan 8.250 nan 0.000 0.446 451 W N 1.315 122.605 121.300 -0.018 0.000 2.443 451 W HA 0.023 4.683 4.660 0.000 0.000 0.296 451 W C 0.651 177.164 176.519 -0.009 0.000 1.202 451 W CA 0.759 58.097 57.345 -0.012 0.000 1.312 451 W CB 0.143 29.592 29.460 -0.017 0.000 1.120 451 W HN -0.221 nan 8.180 nan 0.000 0.536 452 S N 0.850 116.465 115.700 -0.141 0.000 2.448 452 S HA 0.306 4.776 4.470 0.000 0.000 0.320 452 S C -1.610 172.877 174.600 -0.188 0.000 1.071 452 S CA -1.540 56.440 58.200 -0.367 0.000 1.113 452 S CB 1.346 64.445 63.200 -0.170 0.000 0.972 452 S HN -0.137 nan 8.310 nan 0.000 0.465 453 P HA -0.054 nan 4.420 nan 0.000 0.217 453 P C 0.918 178.140 177.300 -0.131 0.000 1.150 453 P CA 1.005 64.096 63.100 -0.015 0.000 0.832 453 P CB 0.186 31.976 31.700 0.149 0.000 0.787 454 E N -0.610 119.520 120.200 -0.115 0.000 2.051 454 E HA -0.166 4.184 4.350 0.000 0.000 0.192 454 E C 1.852 178.327 176.600 -0.207 0.000 0.991 454 E CA 0.869 57.121 56.400 -0.247 0.000 0.799 454 E CB -1.245 28.382 29.700 -0.123 0.000 0.748 454 E HN 0.122 nan 8.360 nan 0.000 0.449 455 L N 0.423 121.554 121.223 -0.153 0.000 2.056 455 L HA -0.016 4.324 4.340 0.000 0.000 0.207 455 L C 2.054 178.809 176.870 -0.190 0.000 1.078 455 L CA 2.000 56.759 54.840 -0.135 0.000 0.749 455 L CB -0.943 41.058 42.059 -0.097 0.000 0.901 455 L HN 0.108 nan 8.230 nan 0.000 0.433 456 A N -0.123 122.587 122.820 -0.183 0.000 1.892 456 A HA -0.234 4.086 4.320 0.000 0.000 0.218 456 A C 2.478 179.912 177.584 -0.251 0.000 1.188 456 A CA 2.290 54.228 52.037 -0.165 0.000 0.631 456 A CB -1.344 17.597 19.000 -0.098 0.000 0.822 456 A HN 0.615 nan 8.150 nan 0.000 0.447 457 A N -0.488 122.070 122.820 -0.436 0.000 1.933 457 A HA 0.149 4.469 4.320 0.000 0.000 0.218 457 A C 2.477 179.632 177.584 -0.715 0.000 1.175 457 A CA 2.173 53.810 52.037 -0.665 0.000 0.628 457 A CB -0.906 17.318 19.000 -1.294 0.000 0.814 457 A HN 1.100 nan 8.150 nan 0.000 0.444 458 A N -1.000 121.473 122.820 -0.579 0.000 1.897 458 A HA -0.104 4.216 4.320 0.000 0.000 0.215 458 A C 2.300 179.763 177.584 -0.202 0.000 1.181 458 A CA 1.494 53.269 52.037 -0.436 0.000 0.620 458 A CB -1.248 17.758 19.000 0.010 0.000 0.821 458 A HN 0.593 nan 8.150 nan 0.000 0.443 459 c N -0.602 117.906 118.600 -0.153 0.000 2.413 459 c HA -0.108 4.462 4.570 0.000 0.000 0.276 459 c C 2.720 176.967 174.090 0.261 0.000 1.236 459 c CA 1.216 57.566 56.329 0.036 0.000 1.735 459 c CB -1.101 41.344 42.510 -0.109 0.000 2.031 459 c HN 0.587 nan 8.230 nan 0.000 0.474 460 E N 0.540 120.739 120.200 -0.001 0.000 2.058 460 E HA -0.154 4.196 4.350 0.000 0.000 0.194 460 E C 2.308 178.819 176.600 -0.149 0.000 0.997 460 E CA 1.154 57.525 56.400 -0.050 0.000 0.801 460 E CB -0.572 29.059 29.700 -0.115 0.000 0.746 460 E HN 0.497 nan 8.360 nan 0.000 0.450 461 V N -0.284 119.406 119.914 -0.373 0.000 2.427 461 V HA -0.187 3.934 4.120 0.000 0.000 0.248 461 V C 1.539 177.343 176.094 -0.484 0.000 1.051 461 V CA 1.263 63.215 62.300 -0.580 0.000 1.048 461 V CB -0.293 30.881 31.823 -1.081 0.000 0.666 461 V HN 0.345 nan 8.190 nan 0.000 0.456 462 W N -0.552 120.678 121.300 -0.118 0.000 3.005 462 W HA 0.324 4.984 4.660 0.000 0.000 0.374 462 W C 1.887 178.266 176.519 -0.233 0.000 1.076 462 W CA -0.894 56.287 57.345 -0.274 0.000 1.794 462 W CB -0.325 28.759 29.460 -0.627 0.000 1.113 462 W HN 0.252 nan 8.180 nan 0.000 0.584 463 K N 1.233 121.671 120.400 0.062 0.000 2.077 463 K HA -0.239 4.081 4.320 0.000 0.000 0.213 463 K C 1.304 177.696 176.600 -0.347 0.000 1.051 463 K CA 1.956 58.085 56.287 -0.263 0.000 0.929 463 K CB 0.254 32.661 32.500 -0.156 0.000 0.715 463 K HN -0.154 nan 8.250 nan 0.000 0.451 464 E N 0.178 120.274 120.200 -0.174 0.000 2.489 464 E HA 0.024 4.374 4.350 0.000 0.000 0.193 464 E C -0.063 176.471 176.600 -0.110 0.000 1.057 464 E CA 0.164 56.471 56.400 -0.155 0.000 0.866 464 E CB 0.261 29.894 29.700 -0.113 0.000 0.916 464 E HN 0.247 nan 8.360 nan 0.000 0.500 465 I N 1.878 122.419 120.570 -0.049 0.000 2.337 465 I HA 0.183 4.353 4.170 0.000 0.000 0.291 465 I C 0.371 176.505 176.117 0.028 0.000 1.046 465 I CA -0.065 61.225 61.300 -0.017 0.000 1.324 465 I CB 0.155 38.202 38.000 0.078 0.000 1.409 465 I HN -0.273 nan 8.210 nan 0.000 0.494 466 K N 5.509 125.791 120.400 -0.196 0.000 2.482 466 K HA 0.628 4.948 4.320 0.000 0.000 0.257 466 K C -1.459 174.914 176.600 -0.379 0.000 0.969 466 K CA -0.573 55.647 56.287 -0.111 0.000 0.842 466 K CB 2.567 35.037 32.500 -0.051 0.000 1.359 466 K HN 0.165 nan 8.250 nan 0.000 0.441 467 F N 1.572 121.627 119.950 0.176 0.000 2.513 467 F HA 0.318 4.845 4.527 0.000 0.000 0.358 467 F C -0.497 175.389 175.800 0.143 0.000 1.118 467 F CA -0.558 57.563 58.000 0.202 0.000 1.037 467 F CB 1.562 40.706 39.000 0.239 0.000 1.276 467 F HN 0.272 nan 8.300 nan 0.000 0.446 468 E N 3.919 124.151 120.200 0.053 0.000 2.255 468 E HA 0.568 4.918 4.350 0.000 0.000 0.256 468 E C -1.367 175.068 176.600 -0.276 0.000 0.887 468 E CA -0.505 55.879 56.400 -0.027 0.000 0.782 468 E CB 2.027 31.685 29.700 -0.070 0.000 1.214 468 E HN 0.340 nan 8.360 nan 0.000 0.417 469 F N 0.390 120.388 119.950 0.081 0.000 2.662 469 F HA 0.195 4.722 4.527 0.000 0.000 0.312 469 F C -0.085 175.747 175.800 0.054 0.000 1.113 469 F CA -1.114 56.926 58.000 0.066 0.000 0.951 469 F CB 1.543 40.589 39.000 0.077 0.000 1.344 469 F HN 0.270 nan 8.300 nan 0.000 0.462 470 D N 0.786 121.341 120.400 0.258 0.000 2.425 470 D HA 0.172 4.812 4.640 0.000 0.000 0.247 470 D C -0.499 175.888 176.300 0.145 0.000 1.147 470 D CA 0.439 54.533 54.000 0.156 0.000 0.879 470 D CB 0.850 41.722 40.800 0.120 0.000 1.179 470 D HN 0.410 nan 8.370 nan 0.000 0.456 471 T N 5.603 120.224 114.554 0.112 0.000 2.794 471 T HA 0.123 4.473 4.350 0.000 0.000 0.296 471 T C 1.411 176.160 174.700 0.082 0.000 0.949 471 T CA -0.718 61.440 62.100 0.097 0.000 1.101 471 T CB 0.785 69.708 68.868 0.092 0.000 0.905 471 T HN 0.300 nan 8.240 nan 0.000 0.516 472 I N 1.675 122.288 120.570 0.071 0.000 2.339 472 I HA 0.020 4.190 4.170 0.000 0.000 0.245 472 I C 1.420 177.587 176.117 0.082 0.000 1.096 472 I CA 0.893 62.231 61.300 0.064 0.000 1.408 472 I CB -0.665 37.360 38.000 0.041 0.000 1.092 472 I HN 0.573 nan 8.210 nan 0.000 0.423 473 D N 2.827 123.284 120.400 0.095 0.000 2.608 473 D HA 0.069 4.709 4.640 0.000 0.000 0.224 473 D C 0.040 176.439 176.300 0.164 0.000 1.123 473 D CA 0.141 54.224 54.000 0.139 0.000 1.030 473 D CB -0.244 40.642 40.800 0.143 0.000 1.093 473 D HN 0.071 nan 8.370 nan 0.000 0.497 474 K N 1.797 122.276 120.400 0.131 0.000 2.118 474 K HA 0.321 4.641 4.320 0.000 0.000 0.267 474 K C 0.645 177.315 176.600 0.117 0.000 0.991 474 K CA -0.849 55.505 56.287 0.112 0.000 0.916 474 K CB 1.600 34.148 32.500 0.080 0.000 1.041 474 K HN 0.267 nan 8.250 nan 0.000 0.455 475 L N 0.000 121.280 121.223 0.095 0.000 2.949 475 L HA 0.000 4.340 4.340 0.000 0.000 0.249 475 L CA 0.000 54.884 54.840 0.074 0.000 0.813 475 L CB 0.000 42.078 42.059 0.031 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502