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 1snt_1_A DATA FIRST_RESID 3 DATA SEQUENCE SLPVLQKESV FQSGAHAYRI PALLYLPGQQ SLLAFAEQRX XXXXXXAELI DATA SEQUENCE VLRRGDYDAP THQVQWQAQE VVAQARLDGH RSMNPCPLYD AQTGTLFLFF DATA SEQUENCE IAIPXXXXXX XXXXXXANVT RLCQVTSTDH GRTWSSPRDL TDAAIGPAYR DATA SEQUENCE EWSTFAVGPG HCLQLNDRAR SLVVPAYAYR KLHPIQRPIP SAFCFLSHDH DATA SEQUENCE GRTWARGHFV AQDTLECQVA EVETGEQRVV TLNARSHLRA RVQAQSTNDG DATA SEQUENCE LDFQESQLVK KLVEPPPQGC QGSVISFPSP RXXXXSPAQW LLYTHPTHSW DATA SEQUENCE QRADLGAYLN PRPPAPEAWS EPVLLAKGSC AYSDLQSMGT GPDGSPLFGC DATA SEQUENCE LYEANDYEEI VFLMFTLKQA FPAEY 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.544 174.600 -0.093 0.000 1.055 3 S CA 0.000 58.147 58.200 -0.089 0.000 1.107 3 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 4 L N 1.848 122.990 121.223 -0.134 0.000 2.473 4 L HA 0.597 4.937 4.340 0.000 0.000 0.280 4 L C -2.132 174.685 176.870 -0.088 0.000 1.266 4 L CA -0.988 53.773 54.840 -0.131 0.000 0.824 4 L CB -0.423 41.511 42.059 -0.208 0.000 1.091 4 L HN 0.280 nan 8.230 nan 0.000 0.534 5 P HA 0.278 nan 4.420 nan 0.000 0.285 5 P C -0.783 176.521 177.300 0.007 0.000 1.259 5 P CA -0.272 62.817 63.100 -0.018 0.000 0.794 5 P CB 1.728 33.423 31.700 -0.009 0.000 0.940 6 V N 0.955 120.891 119.914 0.037 0.000 3.102 6 V HA 0.369 4.490 4.120 0.000 0.000 0.312 6 V C 1.251 177.411 176.094 0.110 0.000 1.135 6 V CA -0.868 61.489 62.300 0.095 0.000 1.022 6 V CB 1.639 33.517 31.823 0.092 0.000 1.056 6 V HN 0.339 nan 8.190 nan 0.000 0.436 7 L N -0.070 121.240 121.223 0.144 0.000 2.209 7 L HA 0.322 4.662 4.340 0.000 0.000 0.207 7 L C 1.097 178.055 176.870 0.147 0.000 1.094 7 L CA 1.153 56.097 54.840 0.173 0.000 0.790 7 L CB 0.036 42.223 42.059 0.212 0.000 0.932 7 L HN 0.921 nan 8.230 nan 0.000 0.447 8 Q N -0.043 119.830 119.800 0.121 0.000 2.426 8 Q HA 0.331 4.671 4.340 0.000 0.000 0.278 8 Q C -1.468 174.586 176.000 0.089 0.000 1.007 8 Q CA -0.692 55.186 55.803 0.125 0.000 0.850 8 Q CB 2.334 31.198 28.738 0.212 0.000 1.427 8 Q HN -0.069 nan 8.270 nan 0.000 0.391 9 K N 2.763 123.231 120.400 0.114 0.000 2.695 9 K HA 0.303 4.623 4.320 0.000 0.000 0.255 9 K C -2.000 174.668 176.600 0.113 0.000 1.016 9 K CA -0.156 56.191 56.287 0.100 0.000 0.928 9 K CB 1.147 33.694 32.500 0.078 0.000 1.235 9 K HN 0.707 nan 8.250 nan 0.000 0.467 10 E N 1.772 122.057 120.200 0.142 0.000 2.372 10 E HA 0.312 4.662 4.350 0.000 0.000 0.279 10 E C -1.363 175.238 176.600 0.002 0.000 0.946 10 E CA -0.979 55.472 56.400 0.086 0.000 0.769 10 E CB 1.633 31.412 29.700 0.131 0.000 1.230 10 E HN 0.251 nan 8.360 nan 0.000 0.442 11 S N 1.402 117.064 115.700 -0.064 0.000 2.481 11 S HA 0.126 4.596 4.470 0.000 0.000 0.276 11 S C 0.956 175.402 174.600 -0.256 0.000 1.247 11 S CA -0.265 57.852 58.200 -0.138 0.000 1.053 11 S CB 1.004 64.145 63.200 -0.100 0.000 0.925 11 S HN 0.541 nan 8.310 nan 0.000 0.491 12 V N 0.102 119.761 119.914 -0.424 0.000 3.644 12 V HA 0.498 4.619 4.120 0.000 0.000 0.267 12 V C -0.333 175.118 176.094 -1.071 0.000 1.277 12 V CA 0.291 62.096 62.300 -0.824 0.000 1.096 12 V CB -0.701 30.363 31.823 -1.264 0.000 0.828 12 V HN 0.580 nan 8.190 nan 0.000 0.446 13 F N 0.823 120.550 119.950 -0.370 0.000 2.588 13 F HA 0.795 5.322 4.527 0.000 0.000 0.314 13 F C -0.481 175.178 175.800 -0.235 0.000 1.134 13 F CA -0.734 56.974 58.000 -0.487 0.000 0.961 13 F CB 2.087 40.728 39.000 -0.598 0.000 1.239 13 F HN -0.089 nan 8.300 nan 0.000 0.448 14 Q N 2.289 122.127 119.800 0.063 0.000 2.315 14 Q HA 0.616 4.956 4.340 0.000 0.000 0.273 14 Q C -1.676 174.479 176.000 0.258 0.000 1.053 14 Q CA -0.348 55.534 55.803 0.132 0.000 0.817 14 Q CB 2.543 31.299 28.738 0.030 0.000 1.326 14 Q HN 0.701 nan 8.270 nan 0.000 0.423 15 S N 1.686 117.486 115.700 0.168 0.000 2.652 15 S HA 0.468 4.939 4.470 0.000 0.000 0.273 15 S C 0.474 175.015 174.600 -0.098 0.000 1.172 15 S CA 0.251 58.490 58.200 0.067 0.000 1.009 15 S CB 0.630 63.849 63.200 0.031 0.000 1.094 15 S HN 0.772 nan 8.310 nan 0.000 0.471 16 G N 2.720 111.454 108.800 -0.110 0.000 2.498 16 G HA2 0.103 4.063 3.960 0.000 0.000 0.219 16 G HA3 0.103 4.063 3.960 0.000 0.000 0.219 16 G C 1.017 175.720 174.900 -0.329 0.000 1.119 16 G CA 0.699 45.685 45.100 -0.190 0.000 0.766 16 G HN 1.065 nan 8.290 nan 0.000 0.552 17 A N -0.095 122.584 122.820 -0.234 0.000 2.379 17 A HA 0.443 4.764 4.320 0.000 0.000 0.236 17 A C 0.702 178.253 177.584 -0.054 0.000 1.272 17 A CA 0.210 52.167 52.037 -0.133 0.000 0.886 17 A CB -0.403 18.563 19.000 -0.057 0.000 0.962 17 A HN 0.542 nan 8.150 nan 0.000 0.504 18 H N -2.437 116.624 119.070 -0.014 0.000 2.770 18 H HA -0.247 4.309 4.556 0.000 0.000 0.309 18 H C 1.337 176.607 175.328 -0.096 0.000 1.206 18 H CA 0.529 56.572 56.048 -0.007 0.000 1.147 18 H CB -1.852 27.912 29.762 0.003 0.000 1.422 18 H HN 0.571 nan 8.280 nan 0.000 0.420 19 A N -0.959 121.776 122.820 -0.142 0.000 2.014 19 A HA 0.022 4.342 4.320 0.000 0.000 0.218 19 A C 0.384 177.681 177.584 -0.477 0.000 1.163 19 A CA 0.862 52.682 52.037 -0.361 0.000 0.652 19 A CB 0.080 18.735 19.000 -0.575 0.000 0.808 19 A HN 0.380 nan 8.150 nan 0.000 0.449 20 Y N -0.175 120.096 120.300 -0.049 0.000 2.328 20 Y HA 0.682 5.233 4.550 0.000 0.000 0.337 20 Y C 0.684 176.532 175.900 -0.087 0.000 1.008 20 Y CA -0.555 57.469 58.100 -0.127 0.000 1.129 20 Y CB 0.991 39.350 38.460 -0.169 0.000 1.185 20 Y HN 0.137 nan 8.280 nan 0.000 0.476 21 R N 1.804 122.313 120.500 0.015 0.000 2.766 21 R HA 0.502 4.842 4.340 0.000 0.000 0.270 21 R C -1.372 174.909 176.300 -0.032 0.000 1.035 21 R CA -1.126 54.966 56.100 -0.013 0.000 0.911 21 R CB 1.985 32.233 30.300 -0.086 0.000 1.243 21 R HN 0.577 nan 8.270 nan 0.000 0.460 22 I N 0.471 121.022 120.570 -0.032 0.000 6.963 22 I HA -0.141 4.029 4.170 0.000 0.000 0.126 22 I C -2.280 173.915 176.117 0.130 0.000 1.830 22 I CA -0.098 61.239 61.300 0.061 0.000 2.046 22 I CB -2.027 35.999 38.000 0.043 0.000 3.568 22 I HN 0.494 nan 8.210 nan 0.000 0.172 23 P HA 0.467 nan 4.420 nan 0.000 0.274 23 P C -0.359 177.106 177.300 0.275 0.000 1.231 23 P CA -0.085 63.143 63.100 0.213 0.000 0.790 23 P CB 1.992 33.834 31.700 0.238 0.000 0.951 24 A N 2.584 125.600 122.820 0.327 0.000 2.459 24 A HA 0.610 4.930 4.320 0.000 0.000 0.296 24 A C -1.640 176.234 177.584 0.483 0.000 1.039 24 A CA -0.578 51.687 52.037 0.379 0.000 0.698 24 A CB 1.104 20.290 19.000 0.310 0.000 1.261 24 A HN 0.493 nan 8.150 nan 0.000 0.405 25 L N 2.184 123.687 121.223 0.466 0.000 2.362 25 L HA 0.910 5.250 4.340 0.000 0.000 0.271 25 L C -1.501 175.648 176.870 0.464 0.000 1.002 25 L CA -0.742 54.377 54.840 0.465 0.000 0.818 25 L CB 1.847 44.159 42.059 0.421 0.000 1.298 25 L HN 0.742 nan 8.230 nan 0.000 0.420 26 L N 4.525 126.031 121.223 0.470 0.000 2.438 26 L HA 0.490 4.830 4.340 0.000 0.000 0.270 26 L C -1.863 175.225 176.870 0.364 0.000 0.972 26 L CA -0.305 54.798 54.840 0.438 0.000 0.831 26 L CB 1.654 44.030 42.059 0.528 0.000 1.273 26 L HN 0.599 nan 8.230 nan 0.000 0.405 27 Y N 5.217 125.616 120.300 0.164 0.000 2.330 27 Y HA 0.664 5.215 4.550 0.001 0.000 0.336 27 Y C -1.153 174.719 175.900 -0.047 0.000 1.036 27 Y CA -0.820 57.312 58.100 0.053 0.000 1.125 27 Y CB 1.212 39.685 38.460 0.021 0.000 1.194 27 Y HN 0.537 nan 8.280 nan 0.000 0.469 28 L N 9.487 130.257 121.223 -0.755 0.000 2.277 28 L HA 0.338 4.678 4.340 0.000 0.000 0.284 28 L C -1.595 174.595 176.870 -1.133 0.000 1.028 28 L CA -1.798 52.560 54.840 -0.803 0.000 0.835 28 L CB 1.599 43.386 42.059 -0.453 0.000 1.215 28 L HN 0.567 nan 8.230 nan 0.000 0.425 29 P HA -0.137 nan 4.420 nan 0.000 0.218 29 P C 1.260 178.386 177.300 -0.290 0.000 1.149 29 P CA 1.317 64.127 63.100 -0.484 0.000 0.817 29 P CB 0.483 32.099 31.700 -0.141 0.000 0.785 30 G N 0.025 108.657 108.800 -0.281 0.000 2.395 30 G HA2 -0.167 3.793 3.960 0.000 0.000 0.214 30 G HA3 -0.167 3.793 3.960 0.000 0.000 0.214 30 G C 1.673 176.448 174.900 -0.208 0.000 1.177 30 G CA 0.313 45.319 45.100 -0.157 0.000 0.794 30 G HN 0.182 nan 8.290 nan 0.000 0.532 31 Q N -0.072 119.536 119.800 -0.320 0.000 2.297 31 Q HA 0.007 4.347 4.340 0.000 0.000 0.204 31 Q C 0.590 176.441 176.000 -0.248 0.000 0.962 31 Q CA 0.391 55.998 55.803 -0.327 0.000 0.879 31 Q CB -0.058 28.425 28.738 -0.425 0.000 0.947 31 Q HN 0.635 nan 8.270 nan 0.000 0.462 32 Q N 0.328 119.941 119.800 -0.312 0.000 2.460 32 Q HA -0.123 4.217 4.340 0.000 0.000 0.311 32 Q C -0.856 175.082 176.000 -0.103 0.000 1.396 32 Q CA 0.313 56.018 55.803 -0.162 0.000 0.838 32 Q CB -1.507 27.263 28.738 0.054 0.000 1.140 32 Q HN 0.137 nan 8.270 nan 0.000 0.415 33 S N -0.406 115.128 115.700 -0.278 0.000 2.661 33 S HA 0.838 5.309 4.470 0.000 0.000 0.285 33 S C -0.552 173.970 174.600 -0.129 0.000 1.138 33 S CA -0.885 57.211 58.200 -0.175 0.000 0.855 33 S CB 1.898 64.984 63.200 -0.191 0.000 1.136 33 S HN 0.303 nan 8.310 nan 0.000 0.484 34 L N 1.211 122.369 121.223 -0.109 0.000 2.341 34 L HA 0.641 4.981 4.340 0.000 0.000 0.267 34 L C -1.373 175.557 176.870 0.101 0.000 1.009 34 L CA -0.748 54.117 54.840 0.042 0.000 0.819 34 L CB 1.471 43.546 42.059 0.026 0.000 1.323 34 L HN 0.387 nan 8.230 nan 0.000 0.425 35 L N 2.207 123.558 121.223 0.213 0.000 2.343 35 L HA 0.641 4.981 4.340 0.000 0.000 0.278 35 L C -0.351 176.593 176.870 0.124 0.000 0.996 35 L CA -0.516 54.392 54.840 0.114 0.000 0.831 35 L CB 1.854 44.003 42.059 0.151 0.000 1.232 35 L HN 0.656 nan 8.230 nan 0.000 0.413 36 A N 4.313 127.155 122.820 0.037 0.000 2.258 36 A HA 0.771 5.091 4.320 0.000 0.000 0.316 36 A C -0.965 176.618 177.584 -0.002 0.000 1.279 36 A CA -0.246 51.833 52.037 0.069 0.000 0.876 36 A CB 0.179 19.064 19.000 -0.192 0.000 1.170 36 A HN 0.514 nan 8.150 nan 0.000 0.520 37 F N 1.488 121.567 119.950 0.215 0.000 2.483 37 F HA 0.786 5.313 4.527 0.000 0.000 0.329 37 F C 0.668 176.462 175.800 -0.009 0.000 1.064 37 F CA 0.076 58.143 58.000 0.111 0.000 0.986 37 F CB 2.252 41.299 39.000 0.078 0.000 1.218 37 F HN 0.766 nan 8.300 nan 0.000 0.484 38 A N 0.918 123.748 122.820 0.017 0.000 2.601 38 A HA 0.552 4.872 4.320 0.000 0.000 0.291 38 A C -1.494 176.017 177.584 -0.123 0.000 1.075 38 A CA -0.890 51.032 52.037 -0.191 0.000 0.671 38 A CB 1.179 19.719 19.000 -0.765 0.000 1.277 38 A HN 0.701 nan 8.150 nan 0.000 0.417 39 E N 0.577 120.727 120.200 -0.083 0.000 2.266 39 E HA 0.428 4.778 4.350 0.000 0.000 0.277 39 E C -0.641 175.916 176.600 -0.070 0.000 1.018 39 E CA -0.360 56.002 56.400 -0.063 0.000 0.840 39 E CB 1.440 31.109 29.700 -0.052 0.000 1.082 39 E HN 0.500 nan 8.360 nan 0.000 0.395 40 Q N 3.663 123.411 119.800 -0.086 0.000 2.310 40 Q HA 0.255 4.595 4.340 0.000 0.000 0.270 40 Q C -0.930 174.966 176.000 -0.174 0.000 1.025 40 Q CA -0.721 54.974 55.803 -0.181 0.000 0.772 40 Q CB 1.220 29.907 28.738 -0.084 0.000 1.253 40 Q HN 0.592 nan 8.270 nan 0.000 0.450 50 E N -0.195 119.983 120.200 -0.037 0.000 2.493 50 E HA 0.351 4.701 4.350 0.000 0.000 0.255 50 E C -0.469 176.102 176.600 -0.048 0.000 0.999 50 E CA 0.424 56.795 56.400 -0.048 0.000 0.934 50 E CB -0.131 29.545 29.700 -0.040 0.000 0.940 50 E HN 0.954 nan 8.360 nan 0.000 0.473 51 L N 2.161 123.346 121.223 -0.064 0.000 2.341 51 L HA 0.637 4.977 4.340 0.000 0.000 0.254 51 L C -0.681 176.135 176.870 -0.090 0.000 1.040 51 L CA -0.994 53.797 54.840 -0.082 0.000 0.837 51 L CB 0.916 42.935 42.059 -0.067 0.000 1.425 51 L HN 0.381 nan 8.230 nan 0.000 0.414 52 I N 1.948 122.441 120.570 -0.130 0.000 2.359 52 I HA 0.613 4.783 4.170 0.000 0.000 0.294 52 I C 0.003 176.097 176.117 -0.037 0.000 0.987 52 I CA -0.969 60.273 61.300 -0.097 0.000 1.225 52 I CB 1.741 39.634 38.000 -0.177 0.000 1.366 52 I HN 0.643 nan 8.210 nan 0.000 0.466 53 V N 4.864 124.782 119.914 0.008 0.000 3.096 53 V HA 0.793 4.914 4.120 0.000 0.000 0.319 53 V C -0.792 175.348 176.094 0.076 0.000 1.103 53 V CA -0.789 61.540 62.300 0.049 0.000 1.016 53 V CB 2.087 33.967 31.823 0.095 0.000 1.090 53 V HN 0.626 nan 8.190 nan 0.000 0.449 54 L N 1.168 122.438 121.223 0.078 0.000 2.506 54 L HA 0.779 5.119 4.340 0.000 0.000 0.257 54 L C -0.866 176.013 176.870 0.015 0.000 0.964 54 L CA -0.470 54.345 54.840 -0.041 0.000 0.836 54 L CB 2.329 44.254 42.059 -0.223 0.000 1.384 54 L HN 0.863 nan 8.230 nan 0.000 0.410 55 R N 3.011 123.486 120.500 -0.042 0.000 2.532 55 R HA 0.601 4.942 4.340 0.000 0.000 0.297 55 R C -1.161 175.210 176.300 0.118 0.000 0.984 55 R CA -0.867 55.215 56.100 -0.030 0.000 0.884 55 R CB 2.361 32.494 30.300 -0.278 0.000 1.182 55 R HN 0.797 nan 8.270 nan 0.000 0.442 56 R N 0.518 121.101 120.500 0.139 0.000 2.668 56 R HA 0.796 5.136 4.340 0.000 0.000 0.279 56 R C -0.564 175.770 176.300 0.057 0.000 0.976 56 R CA -0.829 55.340 56.100 0.116 0.000 0.978 56 R CB 1.873 32.196 30.300 0.037 0.000 1.133 56 R HN 0.629 nan 8.270 nan 0.000 0.484 57 G N 1.586 110.250 108.800 -0.228 0.000 2.760 57 G HA2 0.273 4.233 3.960 0.000 0.000 0.296 57 G HA3 0.273 4.233 3.960 0.000 0.000 0.296 57 G C -1.651 172.956 174.900 -0.488 0.000 1.427 57 G CA -0.709 44.058 45.100 -0.554 0.000 1.109 57 G HN 0.583 nan 8.290 nan 0.000 0.553 58 D N 0.286 120.485 120.400 -0.335 0.000 2.264 58 D HA 0.239 4.879 4.640 0.000 0.000 0.249 58 D C -0.579 175.614 176.300 -0.179 0.000 1.070 58 D CA -0.022 53.850 54.000 -0.214 0.000 0.912 58 D CB 1.908 42.614 40.800 -0.158 0.000 1.193 58 D HN 0.327 nan 8.370 nan 0.000 0.427 59 Y N 1.270 121.462 120.300 -0.180 0.000 2.486 59 Y HA 0.142 4.692 4.550 0.000 0.000 0.348 59 Y C -0.261 175.582 175.900 -0.095 0.000 1.000 59 Y CA -0.763 57.266 58.100 -0.117 0.000 1.253 59 Y CB 0.353 38.802 38.460 -0.018 0.000 1.140 59 Y HN 0.175 nan 8.280 nan 0.000 0.526 60 D N 5.304 125.428 120.400 -0.460 0.000 2.422 60 D HA 0.355 4.995 4.640 0.000 0.000 0.227 60 D C 0.920 176.842 176.300 -0.630 0.000 1.190 60 D CA 0.472 54.221 54.000 -0.417 0.000 0.905 60 D CB 0.951 41.583 40.800 -0.279 0.000 1.034 60 D HN 0.745 nan 8.370 nan 0.000 0.507 61 A N 5.279 127.754 122.820 -0.575 0.000 1.892 61 A HA -0.118 4.202 4.320 0.000 0.000 0.218 61 A C -0.259 177.200 177.584 -0.208 0.000 1.188 61 A CA 1.084 52.852 52.037 -0.448 0.000 0.631 61 A CB -1.376 17.530 19.000 -0.157 0.000 0.822 61 A HN 0.558 nan 8.150 nan 0.000 0.447 62 P HA -0.136 nan 4.420 nan 0.000 0.216 62 P C 1.395 178.668 177.300 -0.044 0.000 1.150 62 P CA 2.131 65.187 63.100 -0.072 0.000 0.843 62 P CB -0.145 31.507 31.700 -0.080 0.000 0.787 63 T N -5.463 109.005 114.554 -0.144 0.000 3.054 63 T HA 0.017 4.368 4.350 0.000 0.000 0.255 63 T C 0.604 174.975 174.700 -0.549 0.000 1.035 63 T CA -0.143 61.808 62.100 -0.249 0.000 0.941 63 T CB -1.020 67.700 68.868 -0.246 0.000 1.026 63 T HN 0.341 nan 8.240 nan 0.000 0.533 64 H N 1.388 120.308 119.070 -0.250 0.000 2.527 64 H HA -0.133 4.423 4.556 0.000 0.000 0.321 64 H C -1.209 174.092 175.328 -0.044 0.000 1.092 64 H CA 0.583 56.497 56.048 -0.224 0.000 1.118 64 H CB -2.501 27.271 29.762 0.017 0.000 1.536 64 H HN 0.469 nan 8.280 nan 0.000 0.407 65 Q N 0.079 119.745 119.800 -0.224 0.000 2.421 65 Q HA 0.591 4.931 4.340 0.000 0.000 0.280 65 Q C -0.189 175.764 176.000 -0.078 0.000 1.085 65 Q CA -1.033 54.727 55.803 -0.071 0.000 0.807 65 Q CB 3.139 31.795 28.738 -0.137 0.000 1.405 65 Q HN 0.179 nan 8.270 nan 0.000 0.419 66 V N 2.083 121.985 119.914 -0.021 0.000 2.407 66 V HA 0.203 4.323 4.120 0.000 0.000 0.278 66 V C -0.083 175.732 176.094 -0.465 0.000 1.037 66 V CA -0.428 61.687 62.300 -0.310 0.000 0.900 66 V CB 1.226 32.692 31.823 -0.594 0.000 0.983 66 V HN 0.591 nan 8.190 nan 0.000 0.459 67 Q N 4.522 124.065 119.800 -0.429 0.000 2.456 67 Q HA 0.240 4.580 4.340 0.000 0.000 0.234 67 Q C -1.093 174.714 176.000 -0.322 0.000 1.061 67 Q CA -0.165 55.466 55.803 -0.286 0.000 0.896 67 Q CB 0.766 29.393 28.738 -0.185 0.000 1.233 67 Q HN 0.705 nan 8.270 nan 0.000 0.506 68 W N 2.639 123.861 121.300 -0.130 0.000 2.303 68 W HA 0.094 4.754 4.660 0.000 0.000 0.318 68 W C 0.681 177.116 176.519 -0.140 0.000 1.362 68 W CA -0.330 56.913 57.345 -0.169 0.000 1.234 68 W CB 0.519 29.844 29.460 -0.225 0.000 1.248 68 W HN 0.428 nan 8.180 nan 0.000 0.546 69 Q N 2.164 122.036 119.800 0.119 0.000 2.222 69 Q HA 0.588 4.928 4.340 0.000 0.000 0.211 69 Q C 0.208 176.224 176.000 0.026 0.000 1.013 69 Q CA -0.980 54.848 55.803 0.043 0.000 0.993 69 Q CB 0.627 29.375 28.738 0.017 0.000 1.151 69 Q HN 0.595 nan 8.270 nan 0.000 0.544 70 A N 0.994 123.818 122.820 0.006 0.000 2.531 70 A HA -0.035 4.285 4.320 0.000 0.000 0.236 70 A C -0.002 177.577 177.584 -0.009 0.000 1.062 70 A CA 0.031 52.063 52.037 -0.009 0.000 0.760 70 A CB 0.058 19.059 19.000 0.002 0.000 0.995 70 A HN 0.657 nan 8.150 nan 0.000 0.501 71 Q N 0.944 120.728 119.800 -0.027 0.000 2.330 71 Q HA 0.203 4.544 4.340 0.000 0.000 0.279 71 Q C -0.552 175.478 176.000 0.049 0.000 1.024 71 Q CA 0.725 56.533 55.803 0.007 0.000 0.900 71 Q CB 0.330 29.084 28.738 0.027 0.000 1.221 71 Q HN 0.741 nan 8.270 nan 0.000 0.396 72 E N 1.989 122.229 120.200 0.068 0.000 2.340 72 E HA 0.357 4.708 4.350 0.000 0.000 0.273 72 E C -1.440 175.204 176.600 0.073 0.000 0.891 72 E CA -0.894 55.548 56.400 0.070 0.000 0.757 72 E CB 2.311 32.056 29.700 0.076 0.000 1.231 72 E HN 0.403 nan 8.360 nan 0.000 0.439 73 V N 2.301 122.251 119.914 0.060 0.000 2.498 73 V HA 0.078 4.198 4.120 0.000 0.000 0.279 73 V C 0.110 176.214 176.094 0.017 0.000 1.048 73 V CA -0.503 61.819 62.300 0.036 0.000 0.967 73 V CB 1.425 33.263 31.823 0.026 0.000 0.988 73 V HN 0.467 nan 8.190 nan 0.000 0.473 74 V N 5.760 125.651 119.914 -0.039 0.000 2.153 74 V HA 0.140 4.260 4.120 0.000 0.000 0.250 74 V C 1.486 177.505 176.094 -0.125 0.000 1.334 74 V CA 0.575 62.805 62.300 -0.117 0.000 1.249 74 V CB -0.207 31.449 31.823 -0.279 0.000 1.371 74 V HN 1.084 nan 8.190 nan 0.000 0.498 75 A N 2.781 125.579 122.820 -0.037 0.000 1.948 75 A HA -0.215 4.105 4.320 0.000 0.000 0.220 75 A C 2.159 179.723 177.584 -0.032 0.000 1.177 75 A CA 1.532 53.554 52.037 -0.024 0.000 0.636 75 A CB -0.218 18.794 19.000 0.020 0.000 0.815 75 A HN 0.641 nan 8.150 nan 0.000 0.449 76 Q N -0.557 119.237 119.800 -0.010 0.000 2.170 76 Q HA -0.033 4.308 4.340 0.000 0.000 0.203 76 Q C 1.538 177.516 176.000 -0.037 0.000 0.976 76 Q CA 1.106 56.922 55.803 0.023 0.000 0.858 76 Q CB -0.647 28.162 28.738 0.118 0.000 0.907 76 Q HN 0.619 nan 8.270 nan 0.000 0.433 77 A N 1.802 124.485 122.820 -0.228 0.000 3.046 77 A HA 0.230 4.550 4.320 0.000 0.000 0.259 77 A C 0.166 177.397 177.584 -0.587 0.000 1.843 77 A CA 0.116 51.804 52.037 -0.582 0.000 1.451 77 A CB -0.732 17.685 19.000 -0.972 0.000 1.025 77 A HN 0.169 nan 8.150 nan 0.000 0.625 78 R N 0.306 120.752 120.500 -0.089 0.000 2.634 78 R HA 0.550 4.890 4.340 0.000 0.000 0.263 78 R C -2.049 174.317 176.300 0.110 0.000 1.060 78 R CA -0.700 55.414 56.100 0.024 0.000 0.898 78 R CB 0.948 31.226 30.300 -0.037 0.000 1.253 78 R HN 0.345 nan 8.270 nan 0.000 0.461 79 L N 2.847 124.133 121.223 0.105 0.000 2.329 79 L HA 0.415 4.755 4.340 0.000 0.000 0.279 79 L C -0.379 176.553 176.870 0.103 0.000 1.014 79 L CA -1.149 53.694 54.840 0.007 0.000 0.814 79 L CB 1.846 43.734 42.059 -0.286 0.000 1.257 79 L HN 0.642 nan 8.230 nan 0.000 0.424 80 D N 2.542 123.003 120.400 0.102 0.000 2.583 80 D HA 0.036 4.676 4.640 0.000 0.000 0.232 80 D C 1.179 177.633 176.300 0.256 0.000 1.128 80 D CA 1.464 55.547 54.000 0.137 0.000 0.859 80 D CB 0.991 41.848 40.800 0.094 0.000 1.169 80 D HN 0.905 nan 8.370 nan 0.000 0.481 81 G N 1.958 110.854 108.800 0.159 0.000 2.166 81 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 81 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 81 G C 0.047 174.959 174.900 0.020 0.000 0.986 81 G CA 0.554 45.706 45.100 0.086 0.000 0.683 81 G HN 0.674 nan 8.290 nan 0.000 0.527 82 H N -0.882 118.207 119.070 0.031 0.000 2.670 82 H HA 0.748 5.304 4.556 0.000 0.000 0.361 82 H C 0.526 175.872 175.328 0.029 0.000 1.169 82 H CA -0.722 55.348 56.048 0.037 0.000 1.198 82 H CB 0.972 30.772 29.762 0.062 0.000 1.700 82 H HN 0.282 nan 8.280 nan 0.000 0.542 83 R N 0.830 121.412 120.500 0.137 0.000 2.368 83 R HA 0.538 4.878 4.340 0.000 0.000 0.302 83 R C -0.620 175.741 176.300 0.103 0.000 1.002 83 R CA -0.596 55.547 56.100 0.072 0.000 0.929 83 R CB 1.351 31.666 30.300 0.025 0.000 1.073 83 R HN 0.477 nan 8.270 nan 0.000 0.464 84 S N 3.926 119.656 115.700 0.050 0.000 2.489 84 S HA 0.599 5.069 4.470 0.000 0.000 0.291 84 S C -0.169 174.445 174.600 0.024 0.000 1.151 84 S CA -0.776 57.456 58.200 0.053 0.000 1.082 84 S CB 1.054 64.158 63.200 -0.160 0.000 1.019 84 S HN 0.554 nan 8.310 nan 0.000 0.492 85 M N 0.940 120.597 119.600 0.094 0.000 2.683 85 M HA 0.640 5.120 4.480 0.000 0.000 0.274 85 M C -1.318 175.046 176.300 0.107 0.000 1.272 85 M CA -0.876 54.461 55.300 0.061 0.000 0.833 85 M CB 1.005 33.630 32.600 0.042 0.000 1.708 85 M HN 0.380 nan 8.290 nan 0.000 0.463 86 N N 0.285 119.038 118.700 0.089 0.000 2.681 86 N HA -0.088 4.652 4.740 0.000 0.000 0.259 86 N C -2.696 172.889 175.510 0.124 0.000 1.066 86 N CA 0.688 53.809 53.050 0.119 0.000 0.717 86 N CB -1.290 37.269 38.487 0.121 0.000 0.885 86 N HN 0.568 nan 8.380 nan 0.000 0.547 87 P HA 0.071 nan 4.420 nan 0.000 0.267 87 P C -0.167 177.152 177.300 0.032 0.000 1.205 87 P CA 0.131 63.225 63.100 -0.011 0.000 0.765 87 P CB 1.005 32.648 31.700 -0.096 0.000 0.828 88 C N 7.044 126.379 119.300 0.058 0.000 2.978 88 C HA 0.411 4.871 4.460 0.000 0.000 0.274 88 C C -2.541 172.578 174.990 0.215 0.000 1.087 88 C CA -2.292 56.822 59.018 0.160 0.000 1.453 88 C CB 0.538 28.406 27.740 0.212 0.000 1.838 88 C HN 0.470 nan 8.230 nan 0.000 0.470 89 P HA 0.426 nan 4.420 nan 0.000 0.281 89 P C -1.235 176.307 177.300 0.403 0.000 1.249 89 P CA -0.285 62.937 63.100 0.204 0.000 0.810 89 P CB 1.889 33.665 31.700 0.127 0.000 1.008 90 L N 3.104 124.608 121.223 0.469 0.000 2.505 90 L HA 0.421 4.761 4.340 0.000 0.000 0.259 90 L C -2.074 175.130 176.870 0.557 0.000 0.952 90 L CA -0.938 54.205 54.840 0.506 0.000 0.840 90 L CB 2.104 44.462 42.059 0.498 0.000 1.358 90 L HN 0.429 nan 8.230 nan 0.000 0.409 91 Y N 4.013 124.538 120.300 0.374 0.000 2.328 91 Y HA 0.410 4.960 4.550 0.000 0.000 0.337 91 Y C -0.458 175.629 175.900 0.313 0.000 0.966 91 Y CA -0.497 57.798 58.100 0.325 0.000 1.136 91 Y CB 1.012 39.623 38.460 0.250 0.000 1.170 91 Y HN 0.635 nan 8.280 nan 0.000 0.470 92 D N 5.162 125.453 120.400 -0.181 0.000 2.365 92 D HA 0.246 4.886 4.640 0.000 0.000 0.237 92 D C 0.648 176.570 176.300 -0.631 0.000 1.190 92 D CA 0.373 54.276 54.000 -0.163 0.000 0.867 92 D CB 1.663 42.580 40.800 0.195 0.000 1.050 92 D HN 0.862 nan 8.370 nan 0.000 0.491 93 A N 3.976 126.499 122.820 -0.496 0.000 2.067 93 A HA -0.176 4.145 4.320 0.000 0.000 0.219 93 A C 1.917 179.438 177.584 -0.105 0.000 1.158 93 A CA 1.169 53.008 52.037 -0.330 0.000 0.661 93 A CB -0.221 18.813 19.000 0.057 0.000 0.801 93 A HN 0.683 nan 8.150 nan 0.000 0.452 94 Q N -0.599 119.172 119.800 -0.049 0.000 2.049 94 Q HA -0.120 4.220 4.340 0.000 0.000 0.198 94 Q C 2.092 178.038 176.000 -0.089 0.000 0.971 94 Q CA 2.060 57.853 55.803 -0.016 0.000 0.833 94 Q CB -0.034 28.750 28.738 0.076 0.000 0.896 94 Q HN 0.759 nan 8.270 nan 0.000 0.434 95 T N -5.166 109.301 114.554 -0.146 0.000 3.015 95 T HA 0.308 4.658 4.350 0.000 0.000 0.250 95 T C 1.336 175.981 174.700 -0.091 0.000 1.057 95 T CA 0.621 62.637 62.100 -0.140 0.000 1.066 95 T CB 0.753 69.511 68.868 -0.184 0.000 0.959 95 T HN 0.469 nan 8.240 nan 0.000 0.488 96 G N 1.185 109.910 108.800 -0.126 0.000 2.199 96 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 96 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 96 G C 0.264 175.162 174.900 -0.004 0.000 0.982 96 G CA 0.247 45.328 45.100 -0.033 0.000 0.632 96 G HN 0.750 nan 8.290 nan 0.000 0.529 97 T N 2.008 116.529 114.554 -0.055 0.000 2.919 97 T HA 0.523 4.873 4.350 0.000 0.000 0.302 97 T C 0.689 175.408 174.700 0.032 0.000 1.031 97 T CA 0.121 62.173 62.100 -0.080 0.000 1.127 97 T CB 1.208 69.974 68.868 -0.171 0.000 0.952 97 T HN 0.350 nan 8.240 nan 0.000 0.540 98 L N 2.903 124.120 121.223 -0.010 0.000 2.322 98 L HA 0.577 4.917 4.340 0.000 0.000 0.279 98 L C -0.682 176.253 176.870 0.108 0.000 1.036 98 L CA -0.755 54.209 54.840 0.207 0.000 0.807 98 L CB 0.903 43.101 42.059 0.232 0.000 1.226 98 L HN 0.572 nan 8.230 nan 0.000 0.433 99 F N 3.104 123.186 119.950 0.221 0.000 2.482 99 F HA 0.462 4.989 4.527 0.000 0.000 0.331 99 F C -0.284 175.495 175.800 -0.035 0.000 1.115 99 F CA -0.670 57.334 58.000 0.008 0.000 0.955 99 F CB 2.020 40.913 39.000 -0.179 0.000 1.136 99 F HN 0.194 nan 8.300 nan 0.000 0.452 100 L N 5.301 126.522 121.223 -0.003 0.000 2.353 100 L HA 0.562 4.902 4.340 0.000 0.000 0.270 100 L C -1.507 175.307 176.870 -0.093 0.000 1.003 100 L CA -0.355 54.404 54.840 -0.135 0.000 0.862 100 L CB -0.073 41.728 42.059 -0.430 0.000 1.221 100 L HN 0.325 nan 8.230 nan 0.000 0.430 101 F N 5.452 125.486 119.950 0.140 0.000 2.371 101 F HA 0.694 5.222 4.527 0.000 0.000 0.329 101 F C 0.186 176.074 175.800 0.146 0.000 1.107 101 F CA -0.001 58.041 58.000 0.070 0.000 1.137 101 F CB 1.089 40.081 39.000 -0.014 0.000 1.214 101 F HN 0.472 nan 8.300 nan 0.000 0.536 102 F N 0.278 120.295 119.950 0.111 0.000 2.773 102 F HA 0.686 5.213 4.527 0.000 0.000 0.314 102 F C -2.137 173.674 175.800 0.019 0.000 1.160 102 F CA -1.580 56.436 58.000 0.027 0.000 0.920 102 F CB 0.792 39.767 39.000 -0.043 0.000 1.323 102 F HN 0.078 nan 8.300 nan 0.000 0.457 103 I N 2.171 122.853 120.570 0.186 0.000 2.460 103 I HA 0.730 4.900 4.170 0.000 0.000 0.298 103 I C -0.263 175.953 176.117 0.164 0.000 0.989 103 I CA -1.000 60.312 61.300 0.020 0.000 1.173 103 I CB 1.304 39.262 38.000 -0.070 0.000 1.338 103 I HN 0.947 nan 8.210 nan 0.000 0.456 104 A N 7.464 130.328 122.820 0.074 0.000 2.343 104 A HA 0.872 5.192 4.320 0.000 0.000 0.308 104 A C -0.811 176.903 177.584 0.216 0.000 1.092 104 A CA -0.442 51.704 52.037 0.182 0.000 0.751 104 A CB 1.207 20.278 19.000 0.118 0.000 1.203 104 A HN 0.603 nan 8.150 nan 0.000 0.452 105 I N 2.944 123.652 120.570 0.231 0.000 2.582 105 I HA 0.365 4.535 4.170 0.000 0.000 0.292 105 I C -2.411 173.700 176.117 -0.011 0.000 1.066 105 I CA -2.313 59.072 61.300 0.141 0.000 1.053 105 I CB 2.748 40.767 38.000 0.033 0.000 1.241 105 I HN 0.414 nan 8.210 nan 0.000 0.421 120 N N 1.269 119.953 118.700 -0.027 0.000 2.442 120 N HA 0.332 5.073 4.740 0.000 0.000 0.265 120 N C 0.635 176.197 175.510 0.087 0.000 1.138 120 N CA 0.711 53.709 53.050 -0.088 0.000 0.956 120 N CB 1.359 39.528 38.487 -0.529 0.000 1.067 120 N HN 1.289 nan 8.380 nan 0.000 0.474 121 V N 0.213 120.217 119.914 0.151 0.000 3.252 121 V HA 0.341 4.461 4.120 0.000 0.000 0.320 121 V C 0.408 176.656 176.094 0.257 0.000 1.459 121 V CA -0.356 62.079 62.300 0.225 0.000 1.095 121 V CB -0.291 31.605 31.823 0.122 0.000 0.997 121 V HN 0.399 nan 8.190 nan 0.000 0.469 122 T N 3.535 118.242 114.554 0.254 0.000 2.897 122 T HA 0.521 4.871 4.350 0.000 0.000 0.294 122 T C -0.075 174.807 174.700 0.304 0.000 1.004 122 T CA -0.105 62.074 62.100 0.133 0.000 1.106 122 T CB 0.862 69.624 68.868 -0.178 0.000 0.949 122 T HN 0.395 nan 8.240 nan 0.000 0.520 123 R N 1.896 122.479 120.500 0.138 0.000 2.599 123 R HA 0.460 4.800 4.340 0.000 0.000 0.295 123 R C -1.080 175.263 176.300 0.072 0.000 0.963 123 R CA -1.051 55.142 56.100 0.155 0.000 0.883 123 R CB 1.995 32.307 30.300 0.019 0.000 1.171 123 R HN 0.380 nan 8.270 nan 0.000 0.450 124 L N 2.705 124.029 121.223 0.169 0.000 2.264 124 L HA 0.411 4.751 4.340 0.000 0.000 0.289 124 L C -0.914 175.822 176.870 -0.224 0.000 1.044 124 L CA -0.074 54.779 54.840 0.022 0.000 0.807 124 L CB 0.729 42.815 42.059 0.046 0.000 1.192 124 L HN 0.657 nan 8.230 nan 0.000 0.425 125 C N 3.507 122.520 119.300 -0.477 0.000 3.108 125 C HA 0.918 5.378 4.460 0.000 0.000 0.321 125 C C -0.589 174.032 174.990 -0.615 0.000 1.357 125 C CA -0.676 57.941 59.018 -0.669 0.000 1.562 125 C CB 2.063 29.105 27.740 -1.164 0.000 2.003 125 C HN 0.903 nan 8.230 nan 0.000 0.460 126 Q N 0.027 119.607 119.800 -0.366 0.000 2.527 126 Q HA 0.748 5.088 4.340 0.000 0.000 0.280 126 Q C -1.657 174.390 176.000 0.079 0.000 0.977 126 Q CA -0.693 55.041 55.803 -0.114 0.000 0.837 126 Q CB 1.613 30.273 28.738 -0.130 0.000 1.454 126 Q HN 0.879 nan 8.270 nan 0.000 0.387 127 V N -1.374 118.624 119.914 0.139 0.000 2.789 127 V HA 0.934 5.055 4.120 0.000 0.000 0.311 127 V C -0.418 175.810 176.094 0.224 0.000 1.073 127 V CA -0.020 62.399 62.300 0.197 0.000 0.921 127 V CB 1.492 33.449 31.823 0.224 0.000 1.009 127 V HN 1.043 nan 8.190 nan 0.000 0.426 128 T N 0.277 114.936 114.554 0.175 0.000 2.930 128 T HA 0.821 5.171 4.350 0.000 0.000 0.290 128 T C -0.233 174.449 174.700 -0.031 0.000 1.052 128 T CA -0.569 61.523 62.100 -0.012 0.000 1.017 128 T CB 1.754 70.409 68.868 -0.356 0.000 1.137 128 T HN 1.320 nan 8.240 nan 0.000 0.511 129 S N -0.295 115.222 115.700 -0.305 0.000 2.548 129 S HA 0.577 5.048 4.470 0.000 0.000 0.276 129 S C 0.420 174.794 174.600 -0.377 0.000 1.129 129 S CA -0.241 57.642 58.200 -0.530 0.000 0.931 129 S CB 1.461 63.948 63.200 -1.189 0.000 1.068 129 S HN 1.098 nan 8.310 nan 0.000 0.480 130 T N -0.302 114.053 114.554 -0.331 0.000 3.084 130 T HA 0.261 4.611 4.350 0.000 0.000 0.270 130 T C -0.178 174.308 174.700 -0.357 0.000 1.008 130 T CA -0.015 61.917 62.100 -0.279 0.000 0.900 130 T CB -0.293 68.452 68.868 -0.205 0.000 1.084 130 T HN 0.594 nan 8.240 nan 0.000 0.538 131 D N 0.612 120.767 120.400 -0.409 0.000 2.957 131 D HA 0.123 4.763 4.640 0.000 0.000 0.352 131 D C 0.081 176.138 176.300 -0.405 0.000 1.352 131 D CA -0.834 52.894 54.000 -0.453 0.000 0.831 131 D CB -0.911 39.732 40.800 -0.262 0.000 1.147 131 D HN 0.320 nan 8.370 nan 0.000 0.467 132 H N -0.006 118.976 119.070 -0.148 0.000 2.899 132 H HA -0.136 4.420 4.556 0.000 0.000 0.282 132 H C 1.397 176.632 175.328 -0.156 0.000 1.198 132 H CA 0.981 56.963 56.048 -0.109 0.000 1.140 132 H CB -1.773 27.941 29.762 -0.080 0.000 1.317 132 H HN 0.765 nan 8.280 nan 0.000 0.375 133 G N -0.307 108.293 108.800 -0.333 0.000 2.136 133 G HA2 -0.389 3.571 3.960 0.000 0.000 0.242 133 G HA3 -0.389 3.571 3.960 0.000 0.000 0.242 133 G C 1.284 175.989 174.900 -0.324 0.000 0.989 133 G CA 0.604 45.375 45.100 -0.548 0.000 0.682 133 G HN 0.562 nan 8.290 nan 0.000 0.522 134 R N -0.076 120.263 120.500 -0.267 0.000 2.093 134 R HA 0.119 4.459 4.340 0.000 0.000 0.224 134 R C 1.368 177.593 176.300 -0.124 0.000 1.101 134 R CA 1.606 57.644 56.100 -0.103 0.000 0.979 134 R CB -0.052 30.211 30.300 -0.062 0.000 0.877 134 R HN 0.696 nan 8.270 nan 0.000 0.441 135 T N -2.310 112.057 114.554 -0.312 0.000 2.900 135 T HA 0.493 4.843 4.350 0.000 0.000 0.295 135 T C -1.220 173.223 174.700 -0.428 0.000 1.044 135 T CA -0.919 61.068 62.100 -0.190 0.000 0.995 135 T CB 1.694 70.507 68.868 -0.092 0.000 1.072 135 T HN 0.114 nan 8.240 nan 0.000 0.473 136 W N 1.275 122.584 121.300 0.014 0.000 2.781 136 W HA 0.648 5.308 4.660 0.000 0.000 0.345 136 W C 0.728 177.245 176.519 -0.003 0.000 1.085 136 W CA -0.777 56.573 57.345 0.008 0.000 1.198 136 W CB 1.713 31.192 29.460 0.032 0.000 1.423 136 W HN 0.993 nan 8.180 nan 0.000 0.532 137 S N 0.514 116.339 115.700 0.209 0.000 2.617 137 S HA 0.424 4.895 4.470 0.000 0.000 0.259 137 S C 0.414 175.095 174.600 0.136 0.000 1.301 137 S CA -0.580 57.689 58.200 0.114 0.000 0.984 137 S CB 0.417 63.654 63.200 0.062 0.000 0.954 137 S HN 0.522 nan 8.310 nan 0.000 0.572 138 S N 1.137 116.891 115.700 0.089 0.000 2.579 138 S HA 0.359 4.829 4.470 0.000 0.000 0.275 138 S C -2.420 172.238 174.600 0.098 0.000 1.345 138 S CA -1.076 57.175 58.200 0.085 0.000 1.031 138 S CB -0.426 62.809 63.200 0.057 0.000 0.892 138 S HN 0.761 nan 8.310 nan 0.000 0.529 139 P HA 0.177 nan 4.420 nan 0.000 0.271 139 P C -0.847 176.487 177.300 0.058 0.000 1.216 139 P CA -0.328 62.849 63.100 0.128 0.000 0.776 139 P CB 0.480 32.291 31.700 0.185 0.000 0.881 140 R N 2.341 122.859 120.500 0.029 0.000 2.393 140 R HA 0.216 4.556 4.340 0.000 0.000 0.315 140 R C -0.647 175.624 176.300 -0.049 0.000 0.952 140 R CA -0.568 55.538 56.100 0.009 0.000 0.842 140 R CB 0.752 31.081 30.300 0.047 0.000 1.163 140 R HN 0.381 nan 8.270 nan 0.000 0.450 141 D N 5.773 126.138 120.400 -0.059 0.000 2.352 141 D HA 0.066 4.706 4.640 0.000 0.000 0.245 141 D C 0.750 177.001 176.300 -0.082 0.000 1.224 141 D CA -0.091 53.849 54.000 -0.099 0.000 0.879 141 D CB 1.024 41.768 40.800 -0.093 0.000 1.057 141 D HN 0.636 nan 8.370 nan 0.000 0.491 142 L N 2.889 124.043 121.223 -0.115 0.000 2.567 142 L HA -0.014 4.326 4.340 0.000 0.000 0.225 142 L C 2.247 179.011 176.870 -0.176 0.000 1.119 142 L CA 0.005 54.767 54.840 -0.130 0.000 0.871 142 L CB -0.182 41.737 42.059 -0.234 0.000 1.036 142 L HN 0.328 nan 8.230 nan 0.000 0.459 143 T N -0.223 114.239 114.554 -0.152 0.000 2.565 143 T HA -0.339 4.011 4.350 0.000 0.000 0.265 143 T C 1.615 176.185 174.700 -0.216 0.000 1.082 143 T CA 2.231 64.233 62.100 -0.163 0.000 1.173 143 T CB -0.329 68.438 68.868 -0.169 0.000 0.864 143 T HN 0.455 nan 8.240 nan 0.000 0.425 144 D N 1.286 121.564 120.400 -0.204 0.000 2.104 144 D HA -0.121 4.519 4.640 0.000 0.000 0.194 144 D C 2.357 178.597 176.300 -0.100 0.000 0.994 144 D CA 1.581 55.476 54.000 -0.174 0.000 0.830 144 D CB -0.258 40.462 40.800 -0.135 0.000 0.959 144 D HN 0.407 nan 8.370 nan 0.000 0.452 145 A N 0.530 123.317 122.820 -0.056 0.000 1.969 145 A HA 0.085 4.405 4.320 0.000 0.000 0.218 145 A C 2.272 179.883 177.584 0.045 0.000 1.169 145 A CA 2.117 54.164 52.037 0.016 0.000 0.635 145 A CB -0.413 18.634 19.000 0.079 0.000 0.810 145 A HN 0.373 nan 8.150 nan 0.000 0.445 146 A N -1.071 121.722 122.820 -0.045 0.000 2.014 146 A HA 0.356 4.676 4.320 0.000 0.000 0.210 146 A C 1.928 179.577 177.584 0.109 0.000 1.188 146 A CA 0.833 52.849 52.037 -0.035 0.000 0.731 146 A CB -0.151 18.520 19.000 -0.549 0.000 0.858 146 A HN 0.406 nan 8.150 nan 0.000 0.464 147 I N -1.476 119.096 120.570 0.002 0.000 2.927 147 I HA 0.259 4.430 4.170 0.000 0.000 0.268 147 I C 1.599 177.643 176.117 -0.121 0.000 1.153 147 I CA 0.799 62.091 61.300 -0.015 0.000 1.459 147 I CB -0.245 37.666 38.000 -0.147 0.000 1.149 147 I HN 0.477 nan 8.210 nan 0.000 0.443 148 G N 1.625 110.355 108.800 -0.117 0.000 2.593 148 G HA2 -0.239 3.721 3.960 0.000 0.000 0.237 148 G HA3 -0.239 3.721 3.960 0.000 0.000 0.237 148 G C -1.950 172.866 174.900 -0.140 0.000 1.312 148 G CA -0.116 44.916 45.100 -0.112 0.000 0.896 148 G HN 0.097 nan 8.290 nan 0.000 0.574 149 P HA 0.083 nan 4.420 nan 0.000 0.218 149 P C 2.146 179.337 177.300 -0.182 0.000 1.148 149 P CA 2.685 65.719 63.100 -0.111 0.000 0.822 149 P CB -0.225 31.427 31.700 -0.081 0.000 0.784 150 A N -1.460 121.192 122.820 -0.280 0.000 2.131 150 A HA -0.242 4.078 4.320 0.000 0.000 0.220 150 A C 2.064 179.111 177.584 -0.895 0.000 1.158 150 A CA 1.094 52.848 52.037 -0.472 0.000 0.665 150 A CB -1.799 16.944 19.000 -0.427 0.000 0.795 150 A HN 0.159 nan 8.150 nan 0.000 0.460 151 Y N 1.726 121.529 120.300 -0.829 0.000 2.102 151 Y HA -0.337 4.213 4.550 0.000 0.000 0.280 151 Y C 2.432 178.056 175.900 -0.461 0.000 1.178 151 Y CA 2.499 60.147 58.100 -0.753 0.000 1.146 151 Y CB -0.196 38.036 38.460 -0.379 0.000 0.968 151 Y HN 0.517 nan 8.280 nan 0.000 0.504 152 R N 0.189 120.531 120.500 -0.263 0.000 2.323 152 R HA -0.026 4.314 4.340 0.000 0.000 0.198 152 R C 1.000 177.185 176.300 -0.191 0.000 0.988 152 R CA 1.311 57.302 56.100 -0.182 0.000 1.041 152 R CB -0.507 29.771 30.300 -0.035 0.000 0.926 152 R HN 0.465 nan 8.270 nan 0.000 0.476 153 E N -0.010 120.009 120.200 -0.301 0.000 2.479 153 E HA 0.048 4.398 4.350 0.000 0.000 0.193 153 E C -0.520 176.142 176.600 0.103 0.000 1.049 153 E CA -0.053 56.256 56.400 -0.151 0.000 0.870 153 E CB 0.239 29.870 29.700 -0.114 0.000 0.944 153 E HN 0.256 nan 8.360 nan 0.000 0.492 154 W N 0.194 121.431 121.300 -0.106 0.000 2.799 154 W HA 0.213 4.873 4.660 0.001 0.000 0.349 154 W C 1.291 177.786 176.519 -0.041 0.000 1.100 154 W CA -1.452 55.867 57.345 -0.043 0.000 1.174 154 W CB 0.642 30.116 29.460 0.022 0.000 1.427 154 W HN -0.159 nan 8.180 nan 0.000 0.547 155 S N -0.587 115.279 115.700 0.277 0.000 2.421 155 S HA 0.158 4.628 4.470 0.000 0.000 0.224 155 S C 0.605 175.303 174.600 0.164 0.000 1.035 155 S CA 1.129 59.421 58.200 0.154 0.000 0.953 155 S CB 0.336 63.596 63.200 0.100 0.000 0.810 155 S HN 0.554 nan 8.310 nan 0.000 0.497 156 T N -0.084 114.647 114.554 0.295 0.000 2.686 156 T HA 0.555 4.905 4.350 0.000 0.000 0.308 156 T C -2.191 172.781 174.700 0.453 0.000 1.667 156 T CA -0.632 61.639 62.100 0.284 0.000 0.987 156 T CB 0.847 69.775 68.868 0.098 0.000 1.652 156 T HN 0.649 nan 8.240 nan 0.000 0.496 157 F N -0.436 119.613 119.950 0.164 0.000 2.877 157 F HA 0.948 5.475 4.527 0.000 0.000 0.319 157 F C -1.243 174.468 175.800 -0.148 0.000 1.174 157 F CA -0.648 57.335 58.000 -0.028 0.000 0.903 157 F CB 0.830 39.910 39.000 0.134 0.000 1.357 157 F HN 0.963 nan 8.300 nan 0.000 0.472 158 A N 0.393 123.035 122.820 -0.296 0.000 2.586 158 A HA 0.800 5.120 4.320 0.000 0.000 0.290 158 A C -1.599 175.912 177.584 -0.121 0.000 1.086 158 A CA -0.281 51.570 52.037 -0.310 0.000 0.665 158 A CB 1.217 19.975 19.000 -0.403 0.000 1.279 158 A HN 2.076 nan 8.150 nan 0.000 0.423 159 V N -1.167 118.747 119.914 0.002 0.000 2.815 159 V HA 0.944 5.064 4.120 0.000 0.000 0.314 159 V C 0.933 177.070 176.094 0.073 0.000 1.064 159 V CA 0.290 62.611 62.300 0.034 0.000 0.952 159 V CB 0.532 32.380 31.823 0.042 0.000 1.020 159 V HN 2.943 nan 8.190 nan 0.000 0.439 160 G N 3.117 111.951 108.800 0.056 0.000 2.583 160 G HA2 -0.196 3.764 3.960 0.000 0.000 0.292 160 G HA3 -0.196 3.764 3.960 0.000 0.000 0.292 160 G C -1.979 173.014 174.900 0.155 0.000 1.203 160 G CA 0.254 45.403 45.100 0.081 0.000 0.987 160 G HN 1.036 nan 8.290 nan 0.000 0.554 161 P HA 0.489 nan 4.420 nan 0.000 0.275 161 P C 0.645 178.031 177.300 0.143 0.000 1.266 161 P CA 1.655 64.861 63.100 0.176 0.000 0.793 161 P CB 0.639 32.490 31.700 0.251 0.000 1.074 162 G N -0.722 108.181 108.800 0.172 0.000 2.655 162 G HA2 -0.093 3.868 3.960 0.000 0.000 0.680 162 G HA3 -0.093 3.868 3.960 0.000 0.000 0.680 162 G C -0.307 174.692 174.900 0.166 0.000 1.302 162 G CA -0.339 44.885 45.100 0.206 0.000 0.872 162 G HN 1.082 nan 8.290 nan 0.000 0.540 163 H N -0.614 118.593 119.070 0.229 0.000 2.948 163 H HA 0.430 4.986 4.556 0.000 0.000 0.351 163 H C 0.971 176.432 175.328 0.222 0.000 1.079 163 H CA 0.679 56.876 56.048 0.249 0.000 1.407 163 H CB -0.143 29.786 29.762 0.278 0.000 1.373 163 H HN 0.876 nan 8.280 nan 0.000 0.605 164 C N 2.984 122.401 119.300 0.194 0.000 2.548 164 C HA 0.629 5.090 4.460 0.000 0.000 0.412 164 C C 0.501 175.641 174.990 0.250 0.000 1.588 164 C CA -1.018 58.070 59.018 0.116 0.000 1.861 164 C CB 0.464 28.287 27.740 0.137 0.000 1.983 164 C HN 0.796 nan 8.230 nan 0.000 0.497 165 L N 0.841 122.183 121.223 0.198 0.000 2.354 165 L HA 0.596 4.936 4.340 0.000 0.000 0.269 165 L C -0.623 176.359 176.870 0.187 0.000 1.005 165 L CA -0.056 54.919 54.840 0.224 0.000 0.819 165 L CB 1.547 43.717 42.059 0.184 0.000 1.311 165 L HN 0.860 nan 8.230 nan 0.000 0.423 166 Q N 3.699 123.615 119.800 0.193 0.000 2.310 166 Q HA 0.569 4.909 4.340 0.000 0.000 0.270 166 Q C -1.637 174.443 176.000 0.133 0.000 1.025 166 Q CA -0.632 55.258 55.803 0.144 0.000 0.772 166 Q CB 1.482 30.314 28.738 0.155 0.000 1.253 166 Q HN 0.782 nan 8.270 nan 0.000 0.450 167 L N 2.852 124.134 121.223 0.098 0.000 2.456 167 L HA 0.315 4.655 4.340 0.000 0.000 0.257 167 L C 0.323 177.243 176.870 0.083 0.000 1.162 167 L CA -0.392 54.503 54.840 0.091 0.000 0.808 167 L CB 0.463 42.566 42.059 0.073 0.000 1.136 167 L HN 0.745 nan 8.230 nan 0.000 0.466 168 N N -0.204 118.542 118.700 0.077 0.000 2.376 168 N HA 0.015 4.756 4.740 0.000 0.000 0.249 168 N C -0.795 174.743 175.510 0.047 0.000 1.140 168 N CA -0.297 52.794 53.050 0.068 0.000 0.870 168 N CB -0.004 38.525 38.487 0.070 0.000 1.124 168 N HN 0.549 nan 8.380 nan 0.000 0.505 169 D N -1.124 119.300 120.400 0.040 0.000 2.433 169 D HA 0.072 4.713 4.640 0.000 0.000 0.255 169 D C 1.373 177.681 176.300 0.013 0.000 1.226 169 D CA -0.528 53.484 54.000 0.020 0.000 1.015 169 D CB 0.882 41.690 40.800 0.013 0.000 1.091 169 D HN -0.198 nan 8.370 nan 0.000 0.527 170 R N 0.343 120.839 120.500 -0.007 0.000 2.103 170 R HA -0.109 4.231 4.340 0.000 0.000 0.242 170 R C 1.904 178.202 176.300 -0.004 0.000 1.142 170 R CA 2.242 58.338 56.100 -0.007 0.000 0.960 170 R CB -1.147 29.137 30.300 -0.026 0.000 0.858 170 R HN 0.575 nan 8.270 nan 0.000 0.439 171 A N -0.230 122.573 122.820 -0.028 0.000 2.167 171 A HA 0.105 4.425 4.320 0.000 0.000 0.214 171 A C 0.028 177.584 177.584 -0.047 0.000 1.151 171 A CA 0.428 52.440 52.037 -0.041 0.000 0.735 171 A CB 0.000 18.956 19.000 -0.074 0.000 0.802 171 A HN 0.310 nan 8.150 nan 0.000 0.467 172 R N 0.099 120.599 120.500 0.000 0.000 3.267 172 R HA -0.109 4.232 4.340 0.000 0.000 0.254 172 R C -0.317 175.954 176.300 -0.050 0.000 0.993 172 R CA 0.841 56.953 56.100 0.020 0.000 0.670 172 R CB -3.148 27.204 30.300 0.086 0.000 1.125 172 R HN 0.520 nan 8.270 nan 0.000 0.434 173 S N 0.660 116.347 115.700 -0.022 0.000 2.563 173 S HA 0.257 4.727 4.470 0.000 0.000 0.284 173 S C 1.141 175.704 174.600 -0.061 0.000 1.331 173 S CA -0.309 57.859 58.200 -0.053 0.000 1.047 173 S CB 0.940 64.186 63.200 0.076 0.000 0.859 173 S HN 0.280 nan 8.310 nan 0.000 0.514 174 L N 2.508 123.649 121.223 -0.136 0.000 2.295 174 L HA 0.576 4.916 4.340 0.000 0.000 0.285 174 L C -0.802 176.101 176.870 0.056 0.000 1.035 174 L CA -0.792 54.025 54.840 -0.038 0.000 0.806 174 L CB 1.128 43.132 42.059 -0.092 0.000 1.214 174 L HN 0.302 nan 8.230 nan 0.000 0.426 175 V N 4.111 124.089 119.914 0.107 0.000 2.483 175 V HA 0.366 4.486 4.120 0.000 0.000 0.297 175 V C -0.128 176.014 176.094 0.080 0.000 1.027 175 V CA -0.613 61.760 62.300 0.122 0.000 0.855 175 V CB 2.251 34.135 31.823 0.102 0.000 0.995 175 V HN 0.440 nan 8.190 nan 0.000 0.424 176 V N 7.716 127.653 119.914 0.038 0.000 2.357 176 V HA 0.408 4.528 4.120 0.000 0.000 0.284 176 V C -2.062 173.973 176.094 -0.097 0.000 1.018 176 V CA -1.808 60.424 62.300 -0.113 0.000 0.841 176 V CB 1.993 33.553 31.823 -0.438 0.000 0.991 176 V HN 0.714 nan 8.190 nan 0.000 0.437 177 P HA 0.503 nan 4.420 nan 0.000 0.275 177 P C -0.602 176.550 177.300 -0.247 0.000 1.227 177 P CA 0.117 63.115 63.100 -0.170 0.000 0.781 177 P CB 1.886 33.523 31.700 -0.106 0.000 0.906 178 A N 2.903 125.432 122.820 -0.486 0.000 2.515 178 A HA 0.858 5.178 4.320 0.000 0.000 0.299 178 A C -1.840 175.444 177.584 -0.501 0.000 1.179 178 A CA -0.606 51.095 52.037 -0.560 0.000 0.656 178 A CB 1.260 19.714 19.000 -0.911 0.000 1.306 178 A HN 0.662 nan 8.150 nan 0.000 0.459 179 Y N -3.102 116.972 120.300 -0.376 0.000 2.565 179 Y HA 0.797 5.348 4.550 0.001 0.000 0.330 179 Y C -0.729 175.183 175.900 0.020 0.000 1.150 179 Y CA -0.651 57.378 58.100 -0.118 0.000 1.055 179 Y CB 0.857 39.196 38.460 -0.203 0.000 1.337 179 Y HN 1.651 nan 8.280 nan 0.000 0.457 180 A N 2.036 124.846 122.820 -0.017 0.000 2.449 180 A HA 0.708 5.028 4.320 0.000 0.000 0.302 180 A C -2.353 174.960 177.584 -0.451 0.000 1.048 180 A CA -0.894 50.915 52.037 -0.380 0.000 0.708 180 A CB 0.911 19.157 19.000 -1.257 0.000 1.274 180 A HN 0.721 nan 8.150 nan 0.000 0.410 181 Y N 1.886 122.101 120.300 -0.141 0.000 2.504 181 Y HA 0.313 4.864 4.550 0.000 0.000 0.351 181 Y C 0.959 176.786 175.900 -0.122 0.000 0.988 181 Y CA 0.352 58.406 58.100 -0.076 0.000 1.239 181 Y CB 0.590 39.071 38.460 0.035 0.000 1.128 181 Y HN 0.554 nan 8.280 nan 0.000 0.525 182 R N 3.321 123.747 120.500 -0.123 0.000 2.298 182 R HA 0.207 4.547 4.340 0.000 0.000 0.310 182 R C -0.254 176.059 176.300 0.022 0.000 1.068 182 R CA -0.504 55.550 56.100 -0.076 0.000 0.957 182 R CB 0.611 30.751 30.300 -0.267 0.000 1.003 182 R HN 0.515 nan 8.270 nan 0.000 0.454 183 K N 4.102 124.528 120.400 0.044 0.000 2.187 183 K HA 0.095 4.415 4.320 0.000 0.000 0.242 183 K C 0.634 177.135 176.600 -0.165 0.000 1.179 183 K CA -0.052 56.210 56.287 -0.041 0.000 1.097 183 K CB 0.294 32.721 32.500 -0.121 0.000 1.634 183 K HN 0.478 nan 8.250 nan 0.000 0.335 184 L N 0.699 121.897 121.223 -0.041 0.000 2.633 184 L HA -0.078 4.262 4.340 0.000 0.000 0.235 184 L C 0.313 177.223 176.870 0.067 0.000 1.163 184 L CA 0.496 55.324 54.840 -0.019 0.000 0.859 184 L CB -1.097 40.961 42.059 -0.002 0.000 0.973 184 L HN 0.786 nan 8.230 nan 0.000 0.451 185 H N -2.564 116.525 119.070 0.032 0.000 2.884 185 H HA -0.141 4.416 4.556 0.000 0.000 0.289 185 H C -1.548 173.791 175.328 0.018 0.000 1.142 185 H CA -0.322 55.740 56.048 0.025 0.000 1.158 185 H CB -1.151 28.625 29.762 0.024 0.000 1.325 185 H HN 0.390 nan 8.280 nan 0.000 0.366 186 P HA 0.097 nan 4.420 nan 0.000 0.254 186 P C 0.468 177.796 177.300 0.048 0.000 1.631 186 P CA 0.178 63.320 63.100 0.071 0.000 0.861 186 P CB -0.189 31.541 31.700 0.050 0.000 1.663 187 I N -1.646 118.951 120.570 0.045 0.000 6.267 187 I HA -0.315 3.855 4.170 0.000 0.000 0.126 187 I C -0.568 175.562 176.117 0.023 0.000 1.812 187 I CA 1.229 62.537 61.300 0.013 0.000 2.110 187 I CB -1.259 36.738 38.000 -0.005 0.000 3.441 187 I HN 0.258 nan 8.210 nan 0.000 0.191 188 Q N 0.283 120.108 119.800 0.043 0.000 2.484 188 Q HA 0.577 4.917 4.340 0.000 0.000 0.285 188 Q C -0.211 175.817 176.000 0.047 0.000 1.097 188 Q CA -1.087 54.737 55.803 0.035 0.000 0.802 188 Q CB 1.430 30.186 28.738 0.030 0.000 1.444 188 Q HN 0.448 nan 8.270 nan 0.000 0.429 189 R N 0.148 120.668 120.500 0.034 0.000 2.537 189 R HA 0.161 4.501 4.340 0.000 0.000 0.281 189 R C -2.349 173.990 176.300 0.065 0.000 0.988 189 R CA -0.953 55.169 56.100 0.037 0.000 1.077 189 R CB -0.891 29.422 30.300 0.021 0.000 0.932 189 R HN 0.161 nan 8.270 nan 0.000 0.409 190 P HA 0.020 nan 4.420 nan 0.000 0.268 190 P C -0.465 176.952 177.300 0.195 0.000 1.205 190 P CA -0.068 63.108 63.100 0.127 0.000 0.771 190 P CB 0.566 32.357 31.700 0.151 0.000 0.858 191 I N 4.614 125.258 120.570 0.123 0.000 2.412 191 I HA 0.448 4.618 4.170 0.000 0.000 0.296 191 I C -2.477 173.616 176.117 -0.040 0.000 0.987 191 I CA -3.164 58.189 61.300 0.090 0.000 1.180 191 I CB 2.363 40.368 38.000 0.008 0.000 1.340 191 I HN 0.216 nan 8.210 nan 0.000 0.455 192 P HA 0.252 nan 4.420 nan 0.000 0.282 192 P C -1.356 175.750 177.300 -0.323 0.000 1.249 192 P CA -0.332 62.508 63.100 -0.434 0.000 0.806 192 P CB 1.473 32.754 31.700 -0.698 0.000 0.984 193 S N 0.522 116.022 115.700 -0.334 0.000 2.548 193 S HA 0.625 5.095 4.470 0.000 0.000 0.276 193 S C -0.428 174.222 174.600 0.085 0.000 1.129 193 S CA -0.512 57.553 58.200 -0.225 0.000 0.931 193 S CB 1.638 64.533 63.200 -0.508 0.000 1.068 193 S HN 0.660 nan 8.310 nan 0.000 0.480 194 A N 2.307 125.177 122.820 0.084 0.000 2.286 194 A HA 0.976 5.296 4.320 0.000 0.000 0.286 194 A C -0.436 177.300 177.584 0.254 0.000 1.097 194 A CA -0.339 51.758 52.037 0.099 0.000 0.821 194 A CB 0.034 18.965 19.000 -0.115 0.000 1.076 194 A HN 1.159 nan 8.150 nan 0.000 0.490 195 F N -1.936 117.956 119.950 -0.095 0.000 3.122 195 F HA 0.626 5.153 4.527 0.000 0.000 0.325 195 F C -1.224 174.466 175.800 -0.183 0.000 1.162 195 F CA -1.431 56.470 58.000 -0.166 0.000 0.876 195 F CB 0.342 39.121 39.000 -0.369 0.000 1.429 195 F HN 0.579 nan 8.300 nan 0.000 0.484 196 C N 0.985 120.251 119.300 -0.058 0.000 2.707 196 C HA 0.767 5.227 4.460 0.000 0.000 0.313 196 C C -1.120 173.808 174.990 -0.104 0.000 1.209 196 C CA -0.579 58.350 59.018 -0.149 0.000 1.635 196 C CB 1.400 29.216 27.740 0.126 0.000 2.206 196 C HN 0.595 nan 8.230 nan 0.000 0.485 197 F N 2.243 122.198 119.950 0.007 0.000 2.422 197 F HA 0.741 5.268 4.527 0.001 0.000 0.333 197 F C -0.012 175.917 175.800 0.215 0.000 1.095 197 F CA -0.645 57.412 58.000 0.094 0.000 1.038 197 F CB 1.341 40.227 39.000 -0.189 0.000 1.156 197 F HN 0.306 nan 8.300 nan 0.000 0.483 198 L N 2.548 124.057 121.223 0.478 0.000 2.408 198 L HA 0.735 5.075 4.340 0.000 0.000 0.268 198 L C -0.912 175.915 176.870 -0.072 0.000 0.986 198 L CA -0.123 54.826 54.840 0.182 0.000 0.820 198 L CB 2.069 44.115 42.059 -0.021 0.000 1.303 198 L HN 0.476 nan 8.230 nan 0.000 0.411 199 S N 2.496 117.924 115.700 -0.454 0.000 2.571 199 S HA 0.505 4.975 4.470 0.000 0.000 0.284 199 S C -0.152 174.088 174.600 -0.600 0.000 1.128 199 S CA -0.527 57.193 58.200 -0.800 0.000 0.970 199 S CB 0.660 62.895 63.200 -1.609 0.000 1.039 199 S HN 0.800 nan 8.310 nan 0.000 0.485 200 H N 2.797 121.673 119.070 -0.323 0.000 2.575 200 H HA 0.186 4.742 4.556 0.000 0.000 0.267 200 H C -0.186 174.932 175.328 -0.349 0.000 0.966 200 H CA 0.418 56.303 56.048 -0.271 0.000 1.165 200 H CB 0.312 29.973 29.762 -0.168 0.000 1.433 200 H HN 0.716 nan 8.280 nan 0.000 0.544 201 D N -0.779 119.452 120.400 -0.282 0.000 2.891 201 D HA 0.037 4.677 4.640 0.000 0.000 0.312 201 D C -0.202 175.984 176.300 -0.191 0.000 1.354 201 D CA -0.600 53.261 54.000 -0.231 0.000 0.838 201 D CB -0.622 40.126 40.800 -0.087 0.000 1.117 201 D HN 0.104 nan 8.370 nan 0.000 0.473 202 H N -0.010 118.974 119.070 -0.142 0.000 2.791 202 H HA -0.146 4.410 4.556 0.000 0.000 0.302 202 H C 1.408 176.698 175.328 -0.062 0.000 1.198 202 H CA 1.004 57.006 56.048 -0.078 0.000 1.145 202 H CB -1.610 28.197 29.762 0.075 0.000 1.385 202 H HN 0.711 nan 8.280 nan 0.000 0.409 203 G N -0.341 108.262 108.800 -0.330 0.000 2.157 203 G HA2 -0.398 3.562 3.960 0.000 0.000 0.248 203 G HA3 -0.398 3.562 3.960 0.000 0.000 0.248 203 G C 1.070 175.907 174.900 -0.105 0.000 0.979 203 G CA 0.842 45.784 45.100 -0.262 0.000 0.650 203 G HN 0.592 nan 8.290 nan 0.000 0.529 204 R N 0.687 121.111 120.500 -0.127 0.000 2.062 204 R HA 0.108 4.448 4.340 0.000 0.000 0.229 204 R C 1.446 177.698 176.300 -0.080 0.000 1.128 204 R CA 2.057 58.140 56.100 -0.027 0.000 0.960 204 R CB -0.123 30.174 30.300 -0.005 0.000 0.855 204 R HN 0.656 nan 8.270 nan 0.000 0.432 205 T N -3.215 111.192 114.554 -0.245 0.000 2.907 205 T HA 0.503 4.853 4.350 0.000 0.000 0.292 205 T C -1.159 173.296 174.700 -0.408 0.000 1.043 205 T CA -0.878 61.119 62.100 -0.172 0.000 1.003 205 T CB 1.608 70.425 68.868 -0.085 0.000 1.084 205 T HN 0.222 nan 8.240 nan 0.000 0.483 206 W N 0.137 121.430 121.300 -0.013 0.000 2.936 206 W HA 0.727 5.387 4.660 0.000 0.000 0.338 206 W C -0.496 176.033 176.519 0.016 0.000 1.121 206 W CA -0.976 56.361 57.345 -0.014 0.000 1.209 206 W CB 2.417 31.855 29.460 -0.036 0.000 1.420 206 W HN 1.057 nan 8.180 nan 0.000 0.516 207 A N 2.443 125.458 122.820 0.325 0.000 2.386 207 A HA 0.831 5.151 4.320 0.000 0.000 0.311 207 A C -1.251 176.501 177.584 0.281 0.000 1.068 207 A CA -1.041 51.117 52.037 0.203 0.000 0.743 207 A CB 1.561 20.610 19.000 0.081 0.000 1.258 207 A HN 0.699 nan 8.150 nan 0.000 0.429 208 R N 1.871 122.464 120.500 0.155 0.000 2.229 208 R HA 0.500 4.840 4.340 0.000 0.000 0.332 208 R C 0.431 176.651 176.300 -0.134 0.000 0.989 208 R CA 0.015 56.136 56.100 0.034 0.000 0.842 208 R CB 0.938 31.201 30.300 -0.061 0.000 1.119 208 R HN 0.928 nan 8.270 nan 0.000 0.456 209 G N 2.100 110.860 108.800 -0.066 0.000 2.599 209 G HA2 0.110 4.070 3.960 0.000 0.000 0.264 209 G HA3 0.110 4.070 3.960 0.000 0.000 0.264 209 G C -0.753 174.001 174.900 -0.243 0.000 1.200 209 G CA -0.489 44.591 45.100 -0.034 0.000 0.896 209 G HN 0.688 nan 8.290 nan 0.000 0.536 210 H N -0.711 118.300 119.070 -0.098 0.000 2.707 210 H HA 0.290 4.846 4.556 0.000 0.000 0.359 210 H C 0.017 175.304 175.328 -0.069 0.000 1.113 210 H CA 0.148 56.109 56.048 -0.146 0.000 1.422 210 H CB 0.461 30.219 29.762 -0.006 0.000 1.443 210 H HN 0.268 nan 8.280 nan 0.000 0.591 211 F N 1.150 121.164 119.950 0.106 0.000 2.496 211 F HA 0.096 4.623 4.527 0.000 0.000 0.344 211 F C 1.097 176.949 175.800 0.086 0.000 1.155 211 F CA -0.292 57.749 58.000 0.068 0.000 1.302 211 F CB 0.149 39.133 39.000 -0.027 0.000 1.159 211 F HN 0.323 nan 8.300 nan 0.000 0.595 212 V N 0.001 120.050 119.914 0.224 0.000 3.871 212 V HA 0.814 4.935 4.120 0.000 0.000 0.274 212 V C 0.540 176.666 176.094 0.054 0.000 1.104 212 V CA -1.079 61.262 62.300 0.068 0.000 0.852 212 V CB -0.136 31.611 31.823 -0.127 0.000 1.222 212 V HN 0.933 nan 8.190 nan 0.000 0.420 213 A N -0.401 122.414 122.820 -0.009 0.000 2.507 213 A HA 0.225 4.546 4.320 0.000 0.000 0.235 213 A C 0.417 177.967 177.584 -0.057 0.000 1.070 213 A CA 0.022 52.044 52.037 -0.024 0.000 0.768 213 A CB -0.568 18.408 19.000 -0.041 0.000 1.011 213 A HN 0.849 nan 8.150 nan 0.000 0.502 214 Q N -0.305 119.457 119.800 -0.063 0.000 2.417 214 Q HA 0.193 4.534 4.340 0.000 0.000 0.241 214 Q C -0.450 175.495 176.000 -0.092 0.000 1.008 214 Q CA 0.204 55.948 55.803 -0.098 0.000 0.901 214 Q CB 0.343 29.034 28.738 -0.079 0.000 1.259 214 Q HN 0.766 nan 8.270 nan 0.000 0.489 215 D N 0.559 120.896 120.400 -0.106 0.000 2.775 215 D HA -0.120 4.520 4.640 0.000 0.000 0.235 215 D C -1.175 175.005 176.300 -0.201 0.000 1.120 215 D CA 1.252 55.198 54.000 -0.090 0.000 0.708 215 D CB -0.973 39.836 40.800 0.014 0.000 1.084 215 D HN 0.634 nan 8.370 nan 0.000 0.434 216 T N -1.686 112.727 114.554 -0.235 0.000 2.841 216 T HA 0.744 5.095 4.350 0.000 0.000 0.283 216 T C 0.519 174.991 174.700 -0.379 0.000 1.000 216 T CA -0.951 60.980 62.100 -0.281 0.000 0.977 216 T CB 2.371 71.114 68.868 -0.207 0.000 0.979 216 T HN 0.001 nan 8.240 nan 0.000 0.446 217 L N 0.501 121.420 121.223 -0.508 0.000 2.777 217 L HA 0.567 4.907 4.340 0.000 0.000 0.241 217 L C 0.300 176.674 176.870 -0.827 0.000 1.854 217 L CA -1.305 53.006 54.840 -0.882 0.000 2.070 217 L CB -0.493 41.098 42.059 -0.780 0.000 2.441 217 L HN 0.644 nan 8.230 nan 0.000 0.587 218 E N 0.742 120.386 120.200 -0.926 0.000 3.197 218 E HA 0.053 4.403 4.350 0.000 0.000 0.251 218 E C -0.552 175.903 176.600 -0.242 0.000 0.912 218 E CA 0.390 56.560 56.400 -0.383 0.000 0.960 218 E CB -0.222 29.322 29.700 -0.259 0.000 0.897 218 E HN 0.560 nan 8.360 nan 0.000 0.550 219 C N 1.781 120.998 119.300 -0.139 0.000 3.044 219 C HA 0.685 5.146 4.460 0.000 0.000 0.315 219 C C -0.734 174.208 174.990 -0.079 0.000 1.320 219 C CA -0.872 58.071 59.018 -0.125 0.000 1.582 219 C CB 1.629 29.271 27.740 -0.163 0.000 2.039 219 C HN 0.721 nan 8.230 nan 0.000 0.466 220 Q N 0.437 120.204 119.800 -0.054 0.000 2.421 220 Q HA 0.745 5.085 4.340 0.000 0.000 0.280 220 Q C -1.098 174.906 176.000 0.007 0.000 1.085 220 Q CA -0.677 55.101 55.803 -0.041 0.000 0.807 220 Q CB 2.675 31.410 28.738 -0.006 0.000 1.405 220 Q HN 0.983 nan 8.270 nan 0.000 0.419 221 V N -2.300 117.634 119.914 0.032 0.000 2.914 221 V HA 1.048 5.168 4.120 0.000 0.000 0.314 221 V C -0.975 175.219 176.094 0.167 0.000 1.084 221 V CA -0.733 61.630 62.300 0.105 0.000 0.963 221 V CB 1.544 33.438 31.823 0.120 0.000 1.025 221 V HN 0.893 nan 8.190 nan 0.000 0.432 222 A N 1.978 124.911 122.820 0.189 0.000 2.566 222 A HA 0.862 5.182 4.320 0.000 0.000 0.292 222 A C -0.937 176.749 177.584 0.169 0.000 1.112 222 A CA -0.645 51.517 52.037 0.210 0.000 0.707 222 A CB 2.011 21.154 19.000 0.238 0.000 1.302 222 A HN 1.071 nan 8.150 nan 0.000 0.409 223 E N 0.170 120.463 120.200 0.155 0.000 2.187 223 E HA 0.629 4.979 4.350 0.000 0.000 0.268 223 E C -1.035 175.623 176.600 0.097 0.000 0.896 223 E CA -0.656 55.813 56.400 0.116 0.000 0.766 223 E CB 1.713 31.477 29.700 0.107 0.000 1.142 223 E HN 1.055 nan 8.360 nan 0.000 0.408 224 V N 0.562 120.517 119.914 0.069 0.000 3.159 224 V HA 0.530 4.650 4.120 0.000 0.000 0.308 224 V C -0.806 175.304 176.094 0.027 0.000 1.190 224 V CA -1.059 61.267 62.300 0.044 0.000 1.037 224 V CB 1.725 33.564 31.823 0.027 0.000 1.060 224 V HN 0.810 nan 8.190 nan 0.000 0.437 225 E N 1.015 121.225 120.200 0.016 0.000 2.200 225 E HA 0.533 4.883 4.350 0.000 0.000 0.283 225 E C -1.040 175.559 176.600 -0.002 0.000 1.015 225 E CA -0.221 56.184 56.400 0.008 0.000 0.819 225 E CB 1.406 31.111 29.700 0.008 0.000 1.081 225 E HN 0.964 nan 8.360 nan 0.000 0.397 226 T N 3.398 117.949 114.554 -0.006 0.000 2.890 226 T HA 0.552 4.903 4.350 0.000 0.000 0.295 226 T C 0.293 174.985 174.700 -0.014 0.000 0.993 226 T CA 0.568 62.659 62.100 -0.016 0.000 0.979 226 T CB 0.769 69.626 68.868 -0.019 0.000 0.967 226 T HN 0.865 nan 8.240 nan 0.000 0.441 227 G N 4.950 113.741 108.800 -0.016 0.000 2.543 227 G HA2 -0.212 3.748 3.960 0.000 0.000 0.286 227 G HA3 -0.212 3.748 3.960 0.000 0.000 0.286 227 G C 0.085 174.980 174.900 -0.009 0.000 1.153 227 G CA 0.527 45.619 45.100 -0.013 0.000 0.968 227 G HN 0.739 nan 8.290 nan 0.000 0.544 228 E N 1.590 121.785 120.200 -0.008 0.000 2.869 228 E HA 0.364 4.714 4.350 0.000 0.000 0.207 228 E C 0.446 177.043 176.600 -0.006 0.000 0.986 228 E CA 0.417 56.813 56.400 -0.007 0.000 1.131 228 E CB 0.501 30.196 29.700 -0.007 0.000 1.098 228 E HN 0.733 nan 8.360 nan 0.000 0.459 229 Q N -0.537 119.260 119.800 -0.005 0.000 2.575 229 Q HA 0.470 4.811 4.340 0.000 0.000 0.290 229 Q C -1.161 174.839 176.000 0.000 0.000 0.963 229 Q CA -1.096 54.705 55.803 -0.004 0.000 0.783 229 Q CB 1.414 30.147 28.738 -0.009 0.000 1.467 229 Q HN -0.064 nan 8.270 nan 0.000 0.402 230 R N 0.597 121.099 120.500 0.004 0.000 2.368 230 R HA 0.658 4.998 4.340 0.000 0.000 0.302 230 R C -0.338 175.967 176.300 0.009 0.000 1.002 230 R CA -0.490 55.617 56.100 0.012 0.000 0.929 230 R CB 1.846 32.158 30.300 0.020 0.000 1.073 230 R HN 0.568 nan 8.270 nan 0.000 0.464 231 V N -0.653 119.272 119.914 0.018 0.000 3.001 231 V HA 0.612 4.733 4.120 0.000 0.000 0.314 231 V C -0.449 175.672 176.094 0.044 0.000 1.099 231 V CA -0.984 61.325 62.300 0.015 0.000 0.989 231 V CB 2.180 34.012 31.823 0.015 0.000 1.040 231 V HN 0.373 nan 8.190 nan 0.000 0.434 232 V N 1.895 121.835 119.914 0.043 0.000 2.394 232 V HA 0.543 4.663 4.120 0.000 0.000 0.282 232 V C 0.430 176.647 176.094 0.204 0.000 1.031 232 V CA 0.193 62.558 62.300 0.110 0.000 0.881 232 V CB 1.423 33.300 31.823 0.089 0.000 0.982 232 V HN 1.139 nan 8.190 nan 0.000 0.451 233 T N 6.199 120.875 114.554 0.203 0.000 2.824 233 T HA 0.628 4.978 4.350 0.000 0.000 0.280 233 T C -0.879 173.937 174.700 0.193 0.000 0.995 233 T CA -0.373 61.853 62.100 0.211 0.000 1.009 233 T CB 0.807 69.764 68.868 0.149 0.000 0.955 233 T HN 0.540 nan 8.240 nan 0.000 0.452 234 L N 5.890 127.185 121.223 0.119 0.000 2.325 234 L HA 0.619 4.959 4.340 0.000 0.000 0.281 234 L C -0.538 176.276 176.870 -0.094 0.000 1.004 234 L CA -0.680 54.123 54.840 -0.063 0.000 0.823 234 L CB 1.151 42.956 42.059 -0.423 0.000 1.236 234 L HN 0.540 nan 8.230 nan 0.000 0.415 235 N N 4.510 123.171 118.700 -0.065 0.000 2.479 235 N HA 0.601 5.341 4.740 0.000 0.000 0.261 235 N C -1.289 174.151 175.510 -0.116 0.000 0.979 235 N CA -0.162 52.832 53.050 -0.092 0.000 0.930 235 N CB 1.913 40.373 38.487 -0.045 0.000 1.172 235 N HN 0.738 nan 8.380 nan 0.000 0.499 236 A N 3.167 125.887 122.820 -0.166 0.000 2.337 236 A HA 0.547 4.868 4.320 0.000 0.000 0.331 236 A C 0.094 177.561 177.584 -0.195 0.000 1.137 236 A CA -0.831 51.093 52.037 -0.188 0.000 0.807 236 A CB 1.282 20.150 19.000 -0.220 0.000 1.250 236 A HN 0.750 nan 8.150 nan 0.000 0.468 237 R N 0.621 120.990 120.500 -0.218 0.000 2.539 237 R HA 0.473 4.813 4.340 0.000 0.000 0.275 237 R C 0.017 176.155 176.300 -0.270 0.000 1.077 237 R CA 0.733 56.707 56.100 -0.210 0.000 1.097 237 R CB 0.489 30.646 30.300 -0.238 0.000 1.018 237 R HN 0.974 nan 8.270 nan 0.000 0.483 238 S N 1.142 116.701 115.700 -0.236 0.000 2.732 238 S HA 0.257 4.727 4.470 0.000 0.000 0.293 238 S C -0.290 174.170 174.600 -0.233 0.000 1.159 238 S CA -0.901 57.134 58.200 -0.275 0.000 0.847 238 S CB 1.444 64.546 63.200 -0.164 0.000 1.169 238 S HN 0.848 nan 8.310 nan 0.000 0.501 239 H N -0.299 118.750 119.070 -0.036 0.000 2.505 239 H HA 0.493 5.049 4.556 -0.000 0.000 0.289 239 H C 0.084 175.411 175.328 -0.002 0.000 1.052 239 H CA -0.295 55.748 56.048 -0.008 0.000 1.156 239 H CB 0.059 29.818 29.762 -0.005 0.000 1.507 239 H HN 0.190 nan 8.280 nan 0.000 0.548 240 L N -0.493 120.771 121.223 0.067 0.000 2.805 240 L HA 0.399 4.739 4.340 0.000 0.000 0.242 240 L C 1.262 178.153 176.870 0.036 0.000 1.180 240 L CA -0.789 54.074 54.840 0.039 0.000 1.001 240 L CB 0.747 42.806 42.059 0.001 0.000 1.864 240 L HN 0.080 nan 8.230 nan 0.000 0.551 241 R N -0.418 120.094 120.500 0.020 0.000 2.334 241 R HA 0.405 4.745 4.340 0.000 0.000 0.216 241 R C -0.411 175.883 176.300 -0.010 0.000 0.905 241 R CA -0.043 56.074 56.100 0.028 0.000 1.064 241 R CB 0.667 30.989 30.300 0.037 0.000 1.046 241 R HN 0.609 nan 8.270 nan 0.000 0.508 242 A N 0.598 123.389 122.820 -0.049 0.000 2.556 242 A HA 0.561 4.881 4.320 0.000 0.000 0.294 242 A C -0.723 176.769 177.584 -0.154 0.000 1.091 242 A CA -0.936 51.036 52.037 -0.109 0.000 0.704 242 A CB 1.325 20.267 19.000 -0.097 0.000 1.300 242 A HN -0.025 nan 8.150 nan 0.000 0.406 243 R N -0.067 120.287 120.500 -0.244 0.000 2.679 243 R HA 0.432 4.772 4.340 0.000 0.000 0.269 243 R C -0.609 175.562 176.300 -0.214 0.000 1.076 243 R CA -0.238 55.699 56.100 -0.272 0.000 1.160 243 R CB 0.563 30.609 30.300 -0.424 0.000 1.054 243 R HN 0.432 nan 8.270 nan 0.000 0.507 244 V N 2.571 122.368 119.914 -0.195 0.000 2.459 244 V HA 0.259 4.379 4.120 0.000 0.000 0.295 244 V C 0.251 176.249 176.094 -0.159 0.000 1.029 244 V CA -0.561 61.645 62.300 -0.157 0.000 0.874 244 V CB 1.554 33.288 31.823 -0.147 0.000 0.985 244 V HN 0.534 nan 8.190 nan 0.000 0.438 245 Q N 2.917 122.646 119.800 -0.119 0.000 2.423 245 Q HA 0.867 5.207 4.340 0.000 0.000 0.278 245 Q C -1.371 174.597 176.000 -0.054 0.000 1.097 245 Q CA -0.601 55.149 55.803 -0.089 0.000 0.809 245 Q CB 2.702 31.414 28.738 -0.043 0.000 1.391 245 Q HN 0.896 nan 8.270 nan 0.000 0.428 246 A N 2.289 125.088 122.820 -0.035 0.000 2.604 246 A HA 0.597 4.917 4.320 0.000 0.000 0.295 246 A C -1.737 176.003 177.584 0.261 0.000 1.067 246 A CA -0.637 51.440 52.037 0.066 0.000 0.683 246 A CB 1.752 20.739 19.000 -0.023 0.000 1.281 246 A HN 0.748 nan 8.150 nan 0.000 0.407 247 Q N 0.056 120.065 119.800 0.348 0.000 2.394 247 Q HA 0.818 5.158 4.340 0.000 0.000 0.273 247 Q C -0.758 175.349 176.000 0.178 0.000 1.089 247 Q CA -0.691 55.299 55.803 0.312 0.000 0.812 247 Q CB 2.116 30.935 28.738 0.134 0.000 1.353 247 Q HN 0.790 nan 8.270 nan 0.000 0.438 248 S N 0.193 115.826 115.700 -0.112 0.000 2.521 248 S HA 0.398 4.868 4.470 0.000 0.000 0.295 248 S C 0.160 174.637 174.600 -0.205 0.000 1.098 248 S CA -0.102 57.846 58.200 -0.419 0.000 0.999 248 S CB 1.559 64.092 63.200 -1.111 0.000 1.034 248 S HN 0.763 nan 8.310 nan 0.000 0.483 249 T N 0.519 114.979 114.554 -0.157 0.000 3.086 249 T HA 0.138 4.488 4.350 0.000 0.000 0.250 249 T C 0.466 175.113 174.700 -0.088 0.000 1.074 249 T CA -0.015 62.030 62.100 -0.091 0.000 0.988 249 T CB -0.511 68.320 68.868 -0.061 0.000 0.988 249 T HN 0.623 nan 8.240 nan 0.000 0.530 250 N N 1.086 119.710 118.700 -0.127 0.000 2.598 250 N HA 0.175 4.915 4.740 0.000 0.000 0.309 250 N C -0.910 174.558 175.510 -0.070 0.000 1.645 250 N CA -0.465 52.538 53.050 -0.080 0.000 0.936 250 N CB -0.105 38.343 38.487 -0.066 0.000 1.323 250 N HN 0.020 nan 8.380 nan 0.000 0.497 251 D N -0.424 119.935 120.400 -0.069 0.000 3.012 251 D HA -0.149 4.491 4.640 0.000 0.000 0.222 251 D C 1.051 177.305 176.300 -0.076 0.000 1.167 251 D CA 1.854 55.835 54.000 -0.032 0.000 0.854 251 D CB -1.453 39.384 40.800 0.062 0.000 1.107 251 D HN 0.790 nan 8.370 nan 0.000 0.421 252 G N -1.576 107.076 108.800 -0.248 0.000 2.179 252 G HA2 -0.353 3.608 3.960 0.000 0.000 0.220 252 G HA3 -0.353 3.608 3.960 0.000 0.000 0.220 252 G C 0.913 175.714 174.900 -0.164 0.000 0.990 252 G CA 0.366 45.284 45.100 -0.303 0.000 0.646 252 G HN 0.364 nan 8.290 nan 0.000 0.517 253 L N 0.931 122.087 121.223 -0.112 0.000 2.093 253 L HA 0.286 4.626 4.340 0.000 0.000 0.208 253 L C 0.743 177.654 176.870 0.068 0.000 1.085 253 L CA 1.755 56.609 54.840 0.024 0.000 0.755 253 L CB -0.003 42.078 42.059 0.037 0.000 0.904 253 L HN 0.347 nan 8.230 nan 0.000 0.435 254 D N -2.293 118.029 120.400 -0.129 0.000 2.879 254 D HA 0.299 4.939 4.640 0.000 0.000 0.236 254 D C -1.217 174.926 176.300 -0.262 0.000 1.171 254 D CA -0.329 53.605 54.000 -0.110 0.000 0.868 254 D CB 1.906 42.615 40.800 -0.152 0.000 1.598 254 D HN -0.244 nan 8.370 nan 0.000 0.497 255 F N 1.255 121.214 119.950 0.015 0.000 2.469 255 F HA 0.247 4.774 4.527 0.000 0.000 0.332 255 F C 1.213 177.015 175.800 0.003 0.000 1.103 255 F CA -0.647 57.362 58.000 0.016 0.000 0.979 255 F CB 1.605 40.624 39.000 0.030 0.000 1.137 255 F HN 0.012 nan 8.300 nan 0.000 0.463 256 Q N 0.660 120.561 119.800 0.168 0.000 2.631 256 Q HA 0.058 4.398 4.340 0.000 0.000 0.210 256 Q C -0.041 176.025 176.000 0.109 0.000 1.094 256 Q CA -0.471 55.389 55.803 0.095 0.000 1.055 256 Q CB 0.352 29.128 28.738 0.063 0.000 1.261 256 Q HN 0.586 nan 8.270 nan 0.000 0.615 257 E N 0.367 120.605 120.200 0.063 0.000 2.608 257 E HA -0.046 4.305 4.350 0.000 0.000 0.259 257 E C -0.922 175.704 176.600 0.043 0.000 0.951 257 E CA -0.181 56.248 56.400 0.047 0.000 0.945 257 E CB 0.530 30.246 29.700 0.026 0.000 0.916 257 E HN 0.351 nan 8.360 nan 0.000 0.477 258 S N 3.474 119.189 115.700 0.026 0.000 2.585 258 S HA 0.142 4.612 4.470 0.000 0.000 0.273 258 S C -0.281 174.312 174.600 -0.012 0.000 1.339 258 S CA -0.581 57.616 58.200 -0.004 0.000 1.028 258 S CB 1.055 64.236 63.200 -0.032 0.000 0.906 258 S HN 0.560 nan 8.310 nan 0.000 0.528 259 Q N 0.810 120.595 119.800 -0.025 0.000 2.456 259 Q HA 0.630 4.970 4.340 0.000 0.000 0.284 259 Q C -1.601 174.370 176.000 -0.048 0.000 1.061 259 Q CA -0.999 54.788 55.803 -0.026 0.000 0.799 259 Q CB 0.937 29.669 28.738 -0.011 0.000 1.445 259 Q HN 0.493 nan 8.270 nan 0.000 0.411 260 L N 1.372 122.566 121.223 -0.048 0.000 2.326 260 L HA 0.423 4.764 4.340 0.000 0.000 0.278 260 L C -0.578 176.249 176.870 -0.071 0.000 1.092 260 L CA -1.055 53.744 54.840 -0.068 0.000 0.810 260 L CB 1.601 43.627 42.059 -0.055 0.000 1.153 260 L HN 0.497 nan 8.230 nan 0.000 0.439 261 V N 3.841 123.684 119.914 -0.119 0.000 2.239 261 V HA 0.137 4.257 4.120 0.000 0.000 0.267 261 V C 0.969 176.974 176.094 -0.149 0.000 1.056 261 V CA -0.546 61.675 62.300 -0.131 0.000 0.830 261 V CB 0.520 32.200 31.823 -0.239 0.000 1.090 261 V HN 0.737 nan 8.190 nan 0.000 0.459 262 K N 1.894 122.247 120.400 -0.078 0.000 2.211 262 K HA -0.138 4.182 4.320 0.000 0.000 0.204 262 K C 1.654 178.220 176.600 -0.057 0.000 1.047 262 K CA 1.212 57.463 56.287 -0.059 0.000 0.935 262 K CB 0.066 32.551 32.500 -0.024 0.000 0.728 262 K HN 0.496 nan 8.250 nan 0.000 0.452 263 K N 0.530 120.898 120.400 -0.052 0.000 2.439 263 K HA 0.016 4.336 4.320 0.000 0.000 0.197 263 K C 0.234 176.774 176.600 -0.099 0.000 1.041 263 K CA 0.510 56.791 56.287 -0.009 0.000 0.970 263 K CB 0.118 32.669 32.500 0.085 0.000 0.773 263 K HN 0.096 nan 8.250 nan 0.000 0.479 264 L N 1.825 122.859 121.223 -0.315 0.000 2.313 264 L HA 0.244 4.585 4.340 0.000 0.000 0.273 264 L C -0.248 176.426 176.870 -0.326 0.000 1.028 264 L CA -0.722 53.797 54.840 -0.534 0.000 0.871 264 L CB 1.433 42.864 42.059 -1.046 0.000 1.242 264 L HN -0.168 nan 8.230 nan 0.000 0.434 265 V N 3.457 123.290 119.914 -0.135 0.000 2.963 265 V HA 0.157 4.277 4.120 0.000 0.000 0.306 265 V C 0.123 176.165 176.094 -0.087 0.000 1.077 265 V CA 0.223 62.491 62.300 -0.053 0.000 1.124 265 V CB 1.340 33.203 31.823 0.068 0.000 0.987 265 V HN 0.653 nan 8.190 nan 0.000 0.487 266 E N 6.413 126.611 120.200 -0.004 0.000 2.224 266 E HA 0.423 4.774 4.350 0.000 0.000 0.265 266 E C -2.705 173.983 176.600 0.146 0.000 0.878 266 E CA -1.924 54.517 56.400 0.069 0.000 0.759 266 E CB 2.261 31.959 29.700 -0.003 0.000 1.164 266 E HN 0.525 nan 8.360 nan 0.000 0.414 267 P HA 0.214 nan 4.420 nan 0.000 0.284 267 P C -2.563 174.850 177.300 0.189 0.000 1.343 267 P CA -1.413 61.809 63.100 0.204 0.000 0.826 267 P CB 0.589 32.391 31.700 0.170 0.000 0.956 268 P HA 0.149 nan 4.420 nan 0.000 0.272 268 P C -1.982 175.415 177.300 0.162 0.000 1.230 268 P CA -1.485 61.709 63.100 0.155 0.000 0.788 268 P CB 0.225 31.998 31.700 0.122 0.000 0.949 269 P HA 0.029 nan 4.420 nan 0.000 0.267 269 P C 0.962 178.346 177.300 0.139 0.000 1.289 269 P CA 0.511 63.667 63.100 0.095 0.000 0.866 269 P CB 0.409 32.126 31.700 0.029 0.000 1.309 270 Q N 0.118 120.020 119.800 0.170 0.000 2.339 270 Q HA 0.196 4.536 4.340 0.000 0.000 0.205 270 Q C 1.049 177.202 176.000 0.256 0.000 0.925 270 Q CA 1.238 57.187 55.803 0.243 0.000 0.898 270 Q CB -0.968 27.869 28.738 0.164 0.000 1.013 270 Q HN 0.133 nan 8.270 nan 0.000 0.504 271 G N 0.767 109.675 108.800 0.181 0.000 2.741 271 G HA2 -0.247 3.713 3.960 0.000 0.000 0.222 271 G HA3 -0.247 3.713 3.960 0.000 0.000 0.222 271 G C -0.686 174.284 174.900 0.116 0.000 1.364 271 G CA -0.301 44.879 45.100 0.133 0.000 0.866 271 G HN 0.755 nan 8.290 nan 0.000 0.555 272 C N -0.447 118.918 119.300 0.108 0.000 3.171 272 C HA 0.662 5.122 4.460 0.000 0.000 0.336 272 C C 0.176 175.094 174.990 -0.121 0.000 1.198 272 C CA -0.155 58.850 59.018 -0.022 0.000 1.319 272 C CB 1.421 29.061 27.740 -0.166 0.000 1.682 272 C HN 1.176 nan 8.230 nan 0.000 0.497 273 Q N 2.217 121.736 119.800 -0.468 0.000 2.392 273 Q HA 0.506 4.846 4.340 0.000 0.000 0.262 273 Q C 0.006 175.848 176.000 -0.263 0.000 1.003 273 Q CA 0.786 56.268 55.803 -0.535 0.000 0.888 273 Q CB 1.337 29.337 28.738 -1.231 0.000 1.260 273 Q HN 1.075 nan 8.270 nan 0.000 0.435 274 G N 0.972 109.726 108.800 -0.077 0.000 2.680 274 G HA2 0.483 4.443 3.960 0.000 0.000 0.290 274 G HA3 0.483 4.443 3.960 0.000 0.000 0.290 274 G C -1.640 173.233 174.900 -0.044 0.000 1.355 274 G CA -0.422 44.649 45.100 -0.049 0.000 0.903 274 G HN 0.537 nan 8.290 nan 0.000 0.474 275 S N -1.380 114.266 115.700 -0.090 0.000 2.513 275 S HA 0.744 5.214 4.470 0.000 0.000 0.299 275 S C -1.218 173.505 174.600 0.205 0.000 1.087 275 S CA -0.649 57.612 58.200 0.101 0.000 1.012 275 S CB 1.734 65.033 63.200 0.165 0.000 1.044 275 S HN 1.299 nan 8.310 nan 0.000 0.485 276 V N 6.268 126.382 119.914 0.333 0.000 2.760 276 V HA 0.801 4.921 4.120 0.000 0.000 0.309 276 V C -1.191 175.153 176.094 0.417 0.000 1.077 276 V CA -0.748 61.794 62.300 0.404 0.000 0.910 276 V CB 1.598 33.662 31.823 0.402 0.000 1.008 276 V HN 0.929 nan 8.190 nan 0.000 0.424 277 I N 3.102 123.907 120.570 0.392 0.000 3.095 277 I HA 0.888 5.058 4.170 0.000 0.000 0.310 277 I C -0.338 176.009 176.117 0.384 0.000 1.196 277 I CA -0.622 60.901 61.300 0.372 0.000 0.985 277 I CB 2.362 40.534 38.000 0.287 0.000 1.250 277 I HN 0.649 nan 8.210 nan 0.000 0.446 278 S N 2.336 118.244 115.700 0.346 0.000 2.681 278 S HA 0.913 5.383 4.470 0.000 0.000 0.299 278 S C -0.705 174.147 174.600 0.421 0.000 1.113 278 S CA -0.509 57.866 58.200 0.291 0.000 1.013 278 S CB 1.650 64.961 63.200 0.185 0.000 1.076 278 S HN 0.961 nan 8.310 nan 0.000 0.534 279 F N -3.178 116.897 119.950 0.209 0.000 2.703 279 F HA 0.717 5.244 4.527 -0.000 0.000 0.308 279 F C -3.573 172.280 175.800 0.089 0.000 1.126 279 F CA -2.436 55.669 58.000 0.175 0.000 0.959 279 F CB 0.269 39.439 39.000 0.284 0.000 1.297 279 F HN 0.341 nan 8.300 nan 0.000 0.441 280 P HA 0.059 nan 4.420 nan 0.000 0.262 280 P C -0.210 176.946 177.300 -0.240 0.000 1.182 280 P CA 0.289 63.365 63.100 -0.040 0.000 0.761 280 P CB 0.919 32.635 31.700 0.026 0.000 0.795 281 S N 4.709 120.124 115.700 -0.475 0.000 2.558 281 S HA 0.074 4.544 4.470 0.000 0.000 0.288 281 S C -1.399 172.798 174.600 -0.670 0.000 1.318 281 S CA -0.818 56.797 58.200 -0.976 0.000 1.056 281 S CB -0.290 62.453 63.200 -0.760 0.000 0.853 281 S HN 0.273 nan 8.310 nan 0.000 0.505 282 P HA 0.138 nan 4.420 nan 0.000 0.242 282 P C -0.102 177.001 177.300 -0.328 0.000 1.197 282 P CA 0.526 63.367 63.100 -0.431 0.000 0.765 282 P CB 0.194 31.645 31.700 -0.414 0.000 0.936 289 P HA 0.405 nan 4.420 nan 0.000 0.269 289 P C 0.614 177.936 177.300 0.036 0.000 1.209 289 P CA 0.597 63.727 63.100 0.049 0.000 0.776 289 P CB 0.930 32.666 31.700 0.059 0.000 0.876 290 A N 2.743 125.567 122.820 0.007 0.000 1.902 290 A HA -0.142 4.178 4.320 0.000 0.000 0.217 290 A C 0.984 178.535 177.584 -0.055 0.000 1.181 290 A CA 1.411 53.435 52.037 -0.022 0.000 0.623 290 A CB -0.436 18.559 19.000 -0.008 0.000 0.818 290 A HN 0.706 nan 8.150 nan 0.000 0.443 291 Q N -2.981 116.807 119.800 -0.021 0.000 2.399 291 Q HA 0.553 4.893 4.340 0.000 0.000 0.276 291 Q C -1.324 174.704 176.000 0.046 0.000 1.098 291 Q CA -0.462 55.301 55.803 -0.067 0.000 0.827 291 Q CB 1.630 30.352 28.738 -0.027 0.000 1.386 291 Q HN 0.537 nan 8.270 nan 0.000 0.443 292 W N 0.845 121.809 121.300 -0.560 0.000 2.762 292 W HA 0.681 5.342 4.660 0.002 0.000 0.355 292 W C -1.004 175.198 176.519 -0.528 0.000 1.124 292 W CA -0.806 56.168 57.345 -0.617 0.000 1.141 292 W CB 0.784 29.733 29.460 -0.851 0.000 1.432 292 W HN 0.436 nan 8.180 nan 0.000 0.586 293 L N 2.417 123.580 121.223 -0.100 0.000 2.342 293 L HA 0.598 4.938 4.340 0.000 0.000 0.271 293 L C -0.954 176.126 176.870 0.350 0.000 1.008 293 L CA -1.238 53.674 54.840 0.119 0.000 0.818 293 L CB 1.679 43.764 42.059 0.042 0.000 1.296 293 L HN 0.107 nan 8.230 nan 0.000 0.427 294 L N 2.935 124.468 121.223 0.517 0.000 2.365 294 L HA 0.560 4.901 4.340 0.000 0.000 0.273 294 L C -1.445 175.731 176.870 0.511 0.000 1.000 294 L CA -0.254 54.864 54.840 0.463 0.000 0.819 294 L CB 1.691 43.818 42.059 0.113 0.000 1.284 294 L HN 0.466 nan 8.230 nan 0.000 0.418 295 Y N 2.964 123.487 120.300 0.372 0.000 2.492 295 Y HA 0.747 5.297 4.550 0.000 0.000 0.346 295 Y C -1.054 174.977 175.900 0.218 0.000 0.997 295 Y CA -0.380 57.839 58.100 0.199 0.000 1.025 295 Y CB 2.058 40.462 38.460 -0.094 0.000 1.263 295 Y HN 0.759 nan 8.280 nan 0.000 0.454 296 T N 3.319 117.631 114.554 -0.404 0.000 2.876 296 T HA 0.590 4.940 4.350 0.000 0.000 0.289 296 T C -1.449 172.920 174.700 -0.552 0.000 1.014 296 T CA -0.536 61.382 62.100 -0.304 0.000 0.986 296 T CB 1.801 70.620 68.868 -0.082 0.000 1.021 296 T HN 0.960 nan 8.240 nan 0.000 0.458 297 H N 1.089 119.920 119.070 -0.398 0.000 2.984 297 H HA 0.301 4.857 4.556 0.000 0.000 0.298 297 H C -3.413 171.876 175.328 -0.064 0.000 1.378 297 H CA -1.028 54.845 56.048 -0.292 0.000 1.241 297 H CB 1.624 31.116 29.762 -0.451 0.000 1.894 297 H HN 0.415 nan 8.280 nan 0.000 0.511 298 P HA 0.047 nan 4.420 nan 0.000 0.268 298 P C 0.548 177.987 177.300 0.231 0.000 1.208 298 P CA 0.691 63.766 63.100 -0.043 0.000 0.777 298 P CB 0.694 32.293 31.700 -0.168 0.000 0.875 299 T N -2.583 112.057 114.554 0.143 0.000 3.054 299 T HA 0.039 4.389 4.350 0.000 0.000 0.255 299 T C 0.674 175.441 174.700 0.112 0.000 1.035 299 T CA 0.151 62.351 62.100 0.167 0.000 0.941 299 T CB -0.494 68.404 68.868 0.050 0.000 1.026 299 T HN 0.347 nan 8.240 nan 0.000 0.533 300 H N 1.627 120.693 119.070 -0.007 0.000 2.732 300 H HA 0.323 4.880 4.556 0.001 0.000 0.351 300 H C 0.886 176.207 175.328 -0.011 0.000 1.090 300 H CA 0.247 56.254 56.048 -0.069 0.000 1.431 300 H CB 1.527 31.170 29.762 -0.199 0.000 1.447 300 H HN 0.127 nan 8.280 nan 0.000 0.582 301 S N 3.764 119.490 115.700 0.043 0.000 2.399 301 S HA -0.130 4.341 4.470 0.000 0.000 0.231 301 S C 1.325 176.181 174.600 0.426 0.000 1.022 301 S CA 1.392 59.730 58.200 0.230 0.000 0.983 301 S CB 0.013 63.348 63.200 0.226 0.000 0.803 301 S HN 0.866 nan 8.310 nan 0.000 0.480 302 W N -0.110 121.435 121.300 0.408 0.000 1.807 302 W HA 0.486 5.145 4.660 -0.001 0.000 0.251 302 W C -0.374 176.181 176.519 0.060 0.000 0.848 302 W CA -0.442 57.018 57.345 0.191 0.000 1.157 302 W CB -0.206 29.337 29.460 0.138 0.000 0.992 302 W HN 0.111 nan 8.180 nan 0.000 0.506 303 Q N 1.444 120.926 119.800 -0.530 0.000 2.351 303 Q HA 0.474 4.814 4.340 0.000 0.000 0.273 303 Q C -0.324 175.477 176.000 -0.332 0.000 1.077 303 Q CA -0.963 54.425 55.803 -0.693 0.000 0.843 303 Q CB 2.569 30.446 28.738 -1.436 0.000 1.367 303 Q HN -0.125 nan 8.270 nan 0.000 0.449 304 R N 0.902 121.265 120.500 -0.227 0.000 2.891 304 R HA 0.492 4.833 4.340 0.000 0.000 0.248 304 R C -0.924 175.267 176.300 -0.182 0.000 1.439 304 R CA -0.036 55.978 56.100 -0.143 0.000 1.288 304 R CB 0.140 30.400 30.300 -0.067 0.000 1.212 304 R HN 0.469 nan 8.270 nan 0.000 0.605 305 A N 1.517 124.243 122.820 -0.157 0.000 2.609 305 A HA 0.438 4.758 4.320 0.000 0.000 0.291 305 A C -1.258 176.291 177.584 -0.058 0.000 1.096 305 A CA -0.880 51.081 52.037 -0.126 0.000 0.684 305 A CB 1.162 20.055 19.000 -0.179 0.000 1.282 305 A HN 0.579 nan 8.150 nan 0.000 0.412 306 D N -0.315 120.044 120.400 -0.068 0.000 3.357 306 D HA -0.131 4.509 4.640 0.000 0.000 0.238 306 D C -0.432 175.805 176.300 -0.105 0.000 1.126 306 D CA 0.867 54.822 54.000 -0.076 0.000 0.984 306 D CB -1.031 39.744 40.800 -0.042 0.000 0.925 306 D HN 0.715 nan 8.370 nan 0.000 0.414 307 L N 0.939 122.057 121.223 -0.175 0.000 2.513 307 L HA 0.414 4.754 4.340 0.000 0.000 0.272 307 L C 1.026 177.770 176.870 -0.209 0.000 1.187 307 L CA 0.900 55.603 54.840 -0.227 0.000 0.895 307 L CB 0.714 42.504 42.059 -0.448 0.000 1.147 307 L HN 0.332 nan 8.230 nan 0.000 0.483 308 G N 3.687 112.413 108.800 -0.124 0.000 2.498 308 G HA2 0.770 4.730 3.960 0.000 0.000 0.312 308 G HA3 0.770 4.730 3.960 0.000 0.000 0.312 308 G C -1.615 173.240 174.900 -0.075 0.000 1.230 308 G CA -0.310 44.683 45.100 -0.178 0.000 0.968 308 G HN 0.957 nan 8.290 nan 0.000 0.481 309 A N 0.371 123.119 122.820 -0.119 0.000 2.317 309 A HA 0.815 5.136 4.320 0.000 0.000 0.327 309 A C -1.515 176.276 177.584 0.344 0.000 1.178 309 A CA -0.543 51.585 52.037 0.152 0.000 0.817 309 A CB 0.802 19.839 19.000 0.061 0.000 1.189 309 A HN 0.589 nan 8.150 nan 0.000 0.489 310 Y N 0.697 121.261 120.300 0.439 0.000 2.485 310 Y HA 0.649 5.199 4.550 -0.001 0.000 0.345 310 Y C -0.326 175.894 175.900 0.534 0.000 0.998 310 Y CA -1.067 57.348 58.100 0.525 0.000 1.059 310 Y CB 1.978 40.707 38.460 0.450 0.000 1.234 310 Y HN 0.625 nan 8.280 nan 0.000 0.461 311 L N 3.005 124.492 121.223 0.439 0.000 2.346 311 L HA 0.592 4.932 4.340 0.000 0.000 0.274 311 L C -1.053 175.698 176.870 -0.198 0.000 1.007 311 L CA -0.471 54.377 54.840 0.014 0.000 0.818 311 L CB 1.503 43.234 42.059 -0.547 0.000 1.284 311 L HN 0.701 nan 8.230 nan 0.000 0.424 312 N N 5.204 123.550 118.700 -0.590 0.000 2.573 312 N HA 0.423 5.164 4.740 0.000 0.000 0.262 312 N C -2.388 172.578 175.510 -0.906 0.000 1.029 312 N CA -1.707 50.740 53.050 -1.005 0.000 0.882 312 N CB 2.306 39.700 38.487 -1.821 0.000 1.204 312 N HN 0.409 nan 8.380 nan 0.000 0.519 313 P HA 0.097 nan 4.420 nan 0.000 0.245 313 P C -0.264 176.570 177.300 -0.776 0.000 1.206 313 P CA 0.414 62.559 63.100 -1.592 0.000 0.781 313 P CB 0.572 31.321 31.700 -1.585 0.000 0.994 314 R N 0.687 120.863 120.500 -0.540 0.000 2.701 314 R HA 0.294 4.634 4.340 0.000 0.000 0.281 314 R C -2.464 173.652 176.300 -0.306 0.000 1.367 314 R CA -1.614 54.299 56.100 -0.313 0.000 1.510 314 R CB 0.837 30.988 30.300 -0.248 0.000 1.306 314 R HN 0.206 nan 8.270 nan 0.000 0.682 315 P HA 0.061 nan 4.420 nan 0.000 0.269 315 P C -2.271 174.945 177.300 -0.139 0.000 1.209 315 P CA -0.808 62.130 63.100 -0.271 0.000 0.776 315 P CB 1.018 32.583 31.700 -0.225 0.000 0.876 316 P HA 0.170 nan 4.420 nan 0.000 0.262 316 P C 0.121 177.356 177.300 -0.108 0.000 1.651 316 P CA -0.289 62.749 63.100 -0.104 0.000 1.119 316 P CB -0.109 31.599 31.700 0.014 0.000 1.552 317 A N 2.295 125.023 122.820 -0.154 0.000 2.563 317 A HA 0.074 4.394 4.320 0.000 0.000 0.256 317 A C -1.130 176.390 177.584 -0.107 0.000 1.056 317 A CA -0.367 51.600 52.037 -0.117 0.000 0.775 317 A CB -0.576 18.343 19.000 -0.134 0.000 0.973 317 A HN 0.120 nan 8.150 nan 0.000 0.516 318 P HA -0.223 nan 4.420 nan 0.000 0.216 318 P C 1.398 178.783 177.300 0.140 0.000 1.150 318 P CA 1.638 64.830 63.100 0.153 0.000 0.843 318 P CB 0.182 31.929 31.700 0.078 0.000 0.787 319 E N -0.246 119.970 120.200 0.027 0.000 2.418 319 E HA -0.057 4.293 4.350 0.000 0.000 0.197 319 E C 1.473 178.057 176.600 -0.027 0.000 1.026 319 E CA 1.129 57.536 56.400 0.012 0.000 0.862 319 E CB -0.875 28.818 29.700 -0.012 0.000 0.799 319 E HN 0.162 nan 8.360 nan 0.000 0.518 320 A N 0.549 123.294 122.820 -0.125 0.000 2.251 320 A HA 0.106 4.426 4.320 0.000 0.000 0.209 320 A C 0.185 177.610 177.584 -0.264 0.000 1.187 320 A CA -0.529 51.370 52.037 -0.229 0.000 0.823 320 A CB -0.636 18.159 19.000 -0.342 0.000 0.846 320 A HN 0.220 nan 8.150 nan 0.000 0.486 321 W N 1.686 122.926 121.300 -0.099 0.000 2.210 321 W HA 0.326 4.986 4.660 -0.001 0.000 0.330 321 W C 1.173 177.691 176.519 -0.001 0.000 1.334 321 W CA 0.529 57.836 57.345 -0.063 0.000 1.227 321 W CB 0.670 30.084 29.460 -0.077 0.000 1.178 321 W HN 0.311 nan 8.180 nan 0.000 0.560 322 S N 1.698 117.578 115.700 0.300 0.000 2.661 322 S HA 0.322 4.792 4.470 0.000 0.000 0.265 322 S C -0.012 174.764 174.600 0.293 0.000 1.225 322 S CA -0.892 57.439 58.200 0.219 0.000 0.986 322 S CB 0.765 64.069 63.200 0.173 0.000 1.008 322 S HN 0.559 nan 8.310 nan 0.000 0.565 323 E N 1.851 122.159 120.200 0.180 0.000 2.390 323 E HA 0.309 4.659 4.350 0.000 0.000 0.261 323 E C -2.057 174.543 176.600 0.000 0.000 1.076 323 E CA -1.751 54.709 56.400 0.101 0.000 0.905 323 E CB 0.286 30.015 29.700 0.049 0.000 0.984 323 E HN 0.540 nan 8.360 nan 0.000 0.427 324 P HA 0.143 nan 4.420 nan 0.000 0.278 324 P C -0.869 176.239 177.300 -0.321 0.000 1.258 324 P CA -0.364 62.367 63.100 -0.616 0.000 0.811 324 P CB 0.991 31.872 31.700 -1.365 0.000 1.063 325 V N 2.133 121.844 119.914 -0.338 0.000 2.495 325 V HA 0.179 4.300 4.120 0.000 0.000 0.298 325 V C 0.511 176.400 176.094 -0.341 0.000 1.031 325 V CA -1.054 61.030 62.300 -0.359 0.000 0.871 325 V CB 1.673 33.153 31.823 -0.571 0.000 0.988 325 V HN 0.441 nan 8.190 nan 0.000 0.432 326 L N 5.269 126.326 121.223 -0.276 0.000 2.433 326 L HA 0.222 4.562 4.340 0.000 0.000 0.275 326 L C 0.959 177.661 176.870 -0.281 0.000 1.128 326 L CA 0.722 55.416 54.840 -0.244 0.000 0.875 326 L CB 0.715 42.666 42.059 -0.179 0.000 1.171 326 L HN 0.716 nan 8.230 nan 0.000 0.463 327 L N 3.762 124.798 121.223 -0.312 0.000 2.298 327 L HA 0.201 4.541 4.340 0.000 0.000 0.209 327 L C 0.672 177.388 176.870 -0.257 0.000 1.084 327 L CA 0.325 54.953 54.840 -0.354 0.000 0.816 327 L CB 0.089 41.890 42.059 -0.430 0.000 0.967 327 L HN 0.729 nan 8.230 nan 0.000 0.460 328 A N 0.077 122.754 122.820 -0.240 0.000 2.491 328 A HA 0.480 4.800 4.320 0.000 0.000 0.293 328 A C -0.987 176.526 177.584 -0.118 0.000 1.047 328 A CA -0.712 51.236 52.037 -0.148 0.000 0.735 328 A CB 0.968 19.890 19.000 -0.130 0.000 1.281 328 A HN -0.023 nan 8.150 nan 0.000 0.398 329 K N 1.107 121.463 120.400 -0.073 0.000 2.154 329 K HA 0.680 5.000 4.320 0.000 0.000 0.264 329 K C 0.759 177.335 176.600 -0.040 0.000 1.008 329 K CA 0.660 56.911 56.287 -0.059 0.000 0.937 329 K CB 1.027 33.498 32.500 -0.048 0.000 1.002 329 K HN 1.973 nan 8.250 nan 0.000 0.469 330 G N 0.490 109.263 108.800 -0.044 0.000 2.627 330 G HA2 -0.245 3.715 3.960 0.000 0.000 0.214 330 G HA3 -0.245 3.715 3.960 0.000 0.000 0.214 330 G C -0.508 174.352 174.900 -0.065 0.000 1.331 330 G CA -0.469 44.603 45.100 -0.047 0.000 0.891 330 G HN 0.555 nan 8.290 nan 0.000 0.539 331 S N -0.566 115.088 115.700 -0.077 0.000 2.546 331 S HA 0.432 4.903 4.470 0.000 0.000 0.290 331 S C 0.589 175.136 174.600 -0.088 0.000 1.262 331 S CA 0.985 59.114 58.200 -0.117 0.000 1.083 331 S CB -1.502 61.617 63.200 -0.136 0.000 0.859 331 S HN 2.204 nan 8.310 nan 0.000 0.495 332 C N 3.357 122.591 119.300 -0.111 0.000 2.985 332 C HA 0.945 5.406 4.460 0.000 0.000 0.332 332 C C 0.324 175.268 174.990 -0.076 0.000 1.164 332 C CA -0.201 58.798 59.018 -0.032 0.000 1.347 332 C CB 0.778 28.498 27.740 -0.033 0.000 1.764 332 C HN 1.016 nan 8.230 nan 0.000 0.489 333 A N 1.015 123.842 122.820 0.011 0.000 3.191 333 A HA 0.831 5.151 4.320 0.000 0.000 0.191 333 A C -0.698 177.031 177.584 0.241 0.000 1.221 333 A CA -0.286 51.823 52.037 0.121 0.000 1.399 333 A CB -0.531 18.608 19.000 0.231 0.000 1.688 333 A HN 0.916 nan 8.150 nan 0.000 0.593 334 Y N 1.478 121.831 120.300 0.089 0.000 2.652 334 Y HA 0.372 4.922 4.550 0.000 0.000 0.344 334 Y C 1.210 177.192 175.900 0.136 0.000 1.254 334 Y CA 0.345 58.501 58.100 0.093 0.000 1.480 334 Y CB 0.274 38.810 38.460 0.127 0.000 1.345 334 Y HN 0.683 nan 8.280 nan 0.000 0.617 335 S N 0.440 116.285 115.700 0.241 0.000 2.625 335 S HA 0.693 5.163 4.470 0.000 0.000 0.271 335 S C -1.814 172.927 174.600 0.235 0.000 1.161 335 S CA -0.983 57.367 58.200 0.251 0.000 0.820 335 S CB 3.031 66.329 63.200 0.163 0.000 1.137 335 S HN 0.476 nan 8.310 nan 0.000 0.470 336 D N -0.241 120.329 120.400 0.283 0.000 2.927 336 D HA 0.580 5.220 4.640 0.000 0.000 0.219 336 D C -1.402 175.084 176.300 0.309 0.000 1.248 336 D CA -0.315 53.877 54.000 0.321 0.000 0.861 336 D CB 1.577 42.600 40.800 0.371 0.000 1.677 336 D HN 0.651 nan 8.370 nan 0.000 0.511 337 L N 2.170 123.559 121.223 0.276 0.000 2.322 337 L HA 0.664 5.004 4.340 0.000 0.000 0.269 337 L C -0.294 176.621 176.870 0.075 0.000 1.012 337 L CA -0.750 54.205 54.840 0.193 0.000 0.815 337 L CB 1.744 43.902 42.059 0.165 0.000 1.295 337 L HN 0.246 nan 8.230 nan 0.000 0.438 338 Q N 0.813 120.683 119.800 0.116 0.000 2.320 338 Q HA 0.313 4.653 4.340 0.000 0.000 0.272 338 Q C -1.188 174.864 176.000 0.087 0.000 1.023 338 Q CA -0.579 55.269 55.803 0.075 0.000 0.855 338 Q CB 2.501 31.330 28.738 0.151 0.000 1.367 338 Q HN 0.746 nan 8.270 nan 0.000 0.406 339 S N 1.056 116.790 115.700 0.056 0.000 2.584 339 S HA 0.595 5.065 4.470 0.000 0.000 0.273 339 S C 0.541 174.856 174.600 -0.476 0.000 1.311 339 S CA -0.465 57.677 58.200 -0.097 0.000 1.034 339 S CB 0.726 63.934 63.200 0.012 0.000 0.939 339 S HN 0.658 nan 8.310 nan 0.000 0.513 340 M N 2.238 121.382 119.600 -0.760 0.000 3.002 340 M HA 0.361 4.841 4.480 0.000 0.000 0.398 340 M C 0.864 176.629 176.300 -0.892 0.000 1.366 340 M CA -0.044 54.455 55.300 -1.334 0.000 0.824 340 M CB 0.347 32.335 32.600 -1.020 0.000 1.414 340 M HN 1.183 nan 8.290 nan 0.000 0.501 341 G N 0.823 109.297 108.800 -0.544 0.000 2.512 341 G HA2 -0.201 3.759 3.960 0.000 0.000 0.240 341 G HA3 -0.201 3.759 3.960 0.000 0.000 0.240 341 G C -0.440 174.254 174.900 -0.342 0.000 1.246 341 G CA -0.542 44.377 45.100 -0.301 0.000 0.919 341 G HN 0.292 nan 8.290 nan 0.000 0.577 342 T N 1.367 115.777 114.554 -0.240 0.000 2.799 342 T HA 0.631 4.981 4.350 0.000 0.000 0.286 342 T C 0.945 175.512 174.700 -0.221 0.000 0.973 342 T CA 0.559 62.529 62.100 -0.217 0.000 1.035 342 T CB 1.390 70.188 68.868 -0.117 0.000 0.932 342 T HN 1.425 nan 8.240 nan 0.000 0.469 343 G N 2.625 111.283 108.800 -0.237 0.000 2.562 343 G HA2 0.372 4.332 3.960 0.000 0.000 0.275 343 G HA3 0.372 4.332 3.960 0.000 0.000 0.275 343 G C -1.547 173.296 174.900 -0.095 0.000 1.196 343 G CA -1.506 43.487 45.100 -0.179 0.000 0.908 343 G HN 0.402 nan 8.290 nan 0.000 0.524 344 P HA -0.109 nan 4.420 nan 0.000 0.217 344 P C 1.074 178.315 177.300 -0.098 0.000 1.148 344 P CA 1.626 64.675 63.100 -0.085 0.000 0.828 344 P CB 0.130 31.714 31.700 -0.193 0.000 0.783 345 D N -2.505 117.829 120.400 -0.111 0.000 2.349 345 D HA 0.107 4.747 4.640 0.000 0.000 0.224 345 D C 1.410 177.658 176.300 -0.088 0.000 1.029 345 D CA 0.704 54.642 54.000 -0.104 0.000 0.879 345 D CB -0.871 39.852 40.800 -0.128 0.000 0.906 345 D HN 0.234 nan 8.370 nan 0.000 0.528 346 G N -0.346 108.405 108.800 -0.082 0.000 2.194 346 G HA2 -0.256 3.704 3.960 0.000 0.000 0.236 346 G HA3 -0.256 3.704 3.960 0.000 0.000 0.236 346 G C 0.396 175.266 174.900 -0.049 0.000 0.987 346 G CA 0.334 45.403 45.100 -0.051 0.000 0.635 346 G HN 0.862 nan 8.290 nan 0.000 0.520 347 S N -0.125 115.510 115.700 -0.109 0.000 2.722 347 S HA 0.801 5.271 4.470 0.000 0.000 0.292 347 S C -2.732 171.751 174.600 -0.194 0.000 1.135 347 S CA -1.604 56.540 58.200 -0.093 0.000 1.003 347 S CB 2.522 65.586 63.200 -0.226 0.000 1.067 347 S HN 0.043 nan 8.310 nan 0.000 0.546 348 P HA 0.160 nan 4.420 nan 0.000 0.262 348 P C -0.912 175.857 177.300 -0.886 0.000 1.182 348 P CA -0.133 62.622 63.100 -0.575 0.000 0.761 348 P CB 0.185 31.479 31.700 -0.677 0.000 0.795 349 L N 5.512 126.191 121.223 -0.907 0.000 2.307 349 L HA 0.584 4.924 4.340 0.000 0.000 0.282 349 L C -1.103 175.081 176.870 -1.143 0.000 1.051 349 L CA 0.015 54.353 54.840 -0.837 0.000 0.804 349 L CB -0.050 41.644 42.059 -0.608 0.000 1.197 349 L HN 0.164 nan 8.230 nan 0.000 0.431 350 F N 2.251 121.841 119.950 -0.600 0.000 2.588 350 F HA 0.776 5.303 4.527 0.001 0.000 0.314 350 F C 0.604 176.060 175.800 -0.574 0.000 1.069 350 F CA -0.687 56.925 58.000 -0.647 0.000 0.931 350 F CB 2.203 40.659 39.000 -0.906 0.000 1.260 350 F HN 0.545 nan 8.300 nan 0.000 0.465 351 G N 0.072 108.838 108.800 -0.056 0.000 2.513 351 G HA2 0.546 4.506 3.960 0.000 0.000 0.317 351 G HA3 0.546 4.506 3.960 0.000 0.000 0.317 351 G C -2.053 172.965 174.900 0.197 0.000 1.277 351 G CA -0.788 44.378 45.100 0.111 0.000 0.955 351 G HN 0.889 nan 8.290 nan 0.000 0.484 352 C N 3.353 122.767 119.300 0.190 0.000 2.535 352 C HA 0.763 5.223 4.460 0.000 0.000 0.319 352 C C -1.120 174.121 174.990 0.419 0.000 1.171 352 C CA -0.775 58.434 59.018 0.320 0.000 1.394 352 C CB 0.500 28.449 27.740 0.349 0.000 1.990 352 C HN 0.713 nan 8.230 nan 0.000 0.466 353 L N 7.346 128.837 121.223 0.445 0.000 2.325 353 L HA 0.796 5.136 4.340 0.000 0.000 0.281 353 L C -0.694 176.409 176.870 0.387 0.000 1.004 353 L CA -0.012 55.066 54.840 0.398 0.000 0.823 353 L CB 1.179 43.460 42.059 0.371 0.000 1.236 353 L HN 0.785 nan 8.230 nan 0.000 0.415 354 Y N 1.023 121.428 120.300 0.175 0.000 2.571 354 Y HA 0.664 5.214 4.550 0.001 0.000 0.341 354 Y C -0.863 175.107 175.900 0.116 0.000 1.076 354 Y CA -1.216 56.968 58.100 0.139 0.000 1.029 354 Y CB 0.997 39.511 38.460 0.090 0.000 1.308 354 Y HN 0.564 nan 8.280 nan 0.000 0.461 355 E N 1.853 122.178 120.200 0.209 0.000 2.338 355 E HA 0.617 4.967 4.350 0.000 0.000 0.272 355 E C -0.734 175.908 176.600 0.070 0.000 1.029 355 E CA -0.386 56.073 56.400 0.098 0.000 0.872 355 E CB 1.314 31.111 29.700 0.162 0.000 1.015 355 E HN 0.814 nan 8.360 nan 0.000 0.417 356 A N 2.964 125.759 122.820 -0.041 0.000 2.593 356 A HA 0.513 4.833 4.320 0.000 0.000 0.290 356 A C -0.400 177.145 177.584 -0.066 0.000 1.126 356 A CA -0.731 51.293 52.037 -0.022 0.000 0.695 356 A CB 1.187 20.197 19.000 0.016 0.000 1.290 356 A HN 0.687 nan 8.150 nan 0.000 0.414 357 N N 0.301 118.967 118.700 -0.055 0.000 2.671 357 N HA -0.177 4.563 4.740 0.000 0.000 0.261 357 N C -0.159 175.330 175.510 -0.035 0.000 1.053 357 N CA 1.738 54.764 53.050 -0.041 0.000 0.732 357 N CB -0.974 37.505 38.487 -0.013 0.000 0.887 357 N HN 1.141 nan 8.380 nan 0.000 0.546 358 D N 0.548 120.874 120.400 -0.122 0.000 2.708 358 D HA -0.281 4.359 4.640 0.000 0.000 0.236 358 D C -0.384 176.011 176.300 0.158 0.000 1.146 358 D CA 1.792 55.753 54.000 -0.065 0.000 0.662 358 D CB -1.368 39.495 40.800 0.104 0.000 1.059 358 D HN 0.718 nan 8.370 nan 0.000 0.428 359 Y N -2.768 117.605 120.300 0.122 0.000 4.409 359 Y HA -0.305 4.245 4.550 0.000 0.000 0.228 359 Y C 1.518 177.534 175.900 0.193 0.000 1.108 359 Y CA 1.172 59.359 58.100 0.144 0.000 1.955 359 Y CB -2.178 36.349 38.460 0.112 0.000 1.615 359 Y HN 0.429 nan 8.280 nan 0.000 0.665 360 E N 0.791 121.105 120.200 0.189 0.000 2.442 360 E HA 0.019 4.369 4.350 0.000 0.000 0.195 360 E C 0.893 177.528 176.600 0.058 0.000 1.030 360 E CA 0.925 57.348 56.400 0.038 0.000 0.869 360 E CB 0.288 29.970 29.700 -0.030 0.000 0.857 360 E HN 0.760 nan 8.360 nan 0.000 0.505 361 E N -0.226 120.017 120.200 0.072 0.000 2.429 361 E HA 0.405 4.755 4.350 0.000 0.000 0.280 361 E C -1.158 175.457 176.600 0.024 0.000 1.068 361 E CA -0.725 55.710 56.400 0.058 0.000 0.837 361 E CB 1.068 30.765 29.700 -0.005 0.000 1.357 361 E HN -0.117 nan 8.360 nan 0.000 0.455 362 I N 1.752 122.337 120.570 0.025 0.000 2.418 362 I HA 0.347 4.517 4.170 0.000 0.000 0.287 362 I C -0.828 175.202 176.117 -0.144 0.000 1.008 362 I CA -1.164 60.127 61.300 -0.015 0.000 1.104 362 I CB 1.901 40.007 38.000 0.177 0.000 1.264 362 I HN 0.327 nan 8.210 nan 0.000 0.438 363 V N 6.284 125.968 119.914 -0.384 0.000 2.532 363 V HA 0.362 4.482 4.120 0.000 0.000 0.295 363 V C -0.586 175.401 176.094 -0.178 0.000 1.041 363 V CA -0.680 61.386 62.300 -0.390 0.000 0.926 363 V CB 1.977 33.396 31.823 -0.674 0.000 0.992 363 V HN 0.446 nan 8.190 nan 0.000 0.457 364 F N 5.344 125.219 119.950 -0.125 0.000 2.427 364 F HA 0.705 5.233 4.527 0.001 0.000 0.346 364 F C -0.798 175.127 175.800 0.209 0.000 1.120 364 F CA -0.793 57.252 58.000 0.075 0.000 1.033 364 F CB 0.899 39.956 39.000 0.095 0.000 1.126 364 F HN 0.279 nan 8.300 nan 0.000 0.462 365 L N 7.566 128.537 121.223 -0.420 0.000 2.362 365 L HA 0.561 4.901 4.340 0.000 0.000 0.275 365 L C -0.767 175.778 176.870 -0.542 0.000 0.998 365 L CA -0.790 53.893 54.840 -0.261 0.000 0.820 365 L CB 2.048 44.211 42.059 0.172 0.000 1.270 365 L HN 0.730 nan 8.230 nan 0.000 0.415 366 M N 5.175 124.575 119.600 -0.333 0.000 2.259 366 M HA 0.611 5.091 4.480 0.000 0.000 0.304 366 M C -1.646 174.691 176.300 0.060 0.000 1.019 366 M CA -0.420 54.742 55.300 -0.231 0.000 0.922 366 M CB 1.460 33.994 32.600 -0.110 0.000 1.600 366 M HN 0.490 nan 8.290 nan 0.000 0.433 367 F N 0.809 120.755 119.950 -0.007 0.000 2.711 367 F HA 0.884 5.412 4.527 0.001 0.000 0.313 367 F C -0.895 174.938 175.800 0.055 0.000 1.141 367 F CA -0.785 57.230 58.000 0.024 0.000 0.941 367 F CB 0.899 39.914 39.000 0.025 0.000 1.349 367 F HN 0.558 nan 8.300 nan 0.000 0.464 368 T N -0.753 113.917 114.554 0.193 0.000 2.948 368 T HA 0.422 4.772 4.350 0.000 0.000 0.285 368 T C 0.416 175.309 174.700 0.322 0.000 1.019 368 T CA -0.586 61.544 62.100 0.049 0.000 1.013 368 T CB 1.727 70.545 68.868 -0.083 0.000 1.117 368 T HN 0.930 nan 8.240 nan 0.000 0.533 369 L N 0.729 122.110 121.223 0.263 0.000 2.131 369 L HA 0.141 4.481 4.340 0.000 0.000 0.210 369 L C 2.578 179.648 176.870 0.334 0.000 1.092 369 L CA 1.830 56.974 54.840 0.508 0.000 0.759 369 L CB -0.819 41.535 42.059 0.492 0.000 0.903 369 L HN 0.892 nan 8.230 nan 0.000 0.435 370 K N -1.172 119.135 120.400 -0.154 0.000 2.097 370 K HA -0.185 4.135 4.320 0.000 0.000 0.205 370 K C 2.048 178.605 176.600 -0.072 0.000 1.050 370 K CA 1.499 57.494 56.287 -0.486 0.000 0.938 370 K CB -0.026 31.946 32.500 -0.880 0.000 0.718 370 K HN 0.503 nan 8.250 nan 0.000 0.442 371 Q N -0.411 119.391 119.800 0.003 0.000 2.046 371 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 371 Q C 2.096 178.095 176.000 -0.003 0.000 0.975 371 Q CA 1.489 57.306 55.803 0.024 0.000 0.836 371 Q CB -0.072 28.708 28.738 0.071 0.000 0.896 371 Q HN 0.379 nan 8.270 nan 0.000 0.428 372 A N -0.012 122.834 122.820 0.044 0.000 1.968 372 A HA -0.029 4.291 4.320 0.000 0.000 0.217 372 A C 0.547 177.812 177.584 -0.532 0.000 1.169 372 A CA 0.803 52.681 52.037 -0.264 0.000 0.638 372 A CB 0.107 18.983 19.000 -0.206 0.000 0.812 372 A HN 0.295 nan 8.150 nan 0.000 0.446 373 F N -0.337 119.719 119.950 0.176 0.000 2.584 373 F HA 0.295 4.822 4.527 -0.001 0.000 0.328 373 F C -1.634 174.330 175.800 0.274 0.000 1.407 373 F CA -1.901 56.227 58.000 0.214 0.000 1.145 373 F CB 1.311 40.487 39.000 0.294 0.000 1.440 373 F HN 0.077 nan 8.300 nan 0.000 0.580 374 P HA -0.266 nan 4.420 nan 0.000 0.216 374 P C 1.559 179.029 177.300 0.283 0.000 1.150 374 P CA 1.703 64.953 63.100 0.250 0.000 0.843 374 P CB 0.311 32.079 31.700 0.114 0.000 0.787 375 A N 0.128 123.088 122.820 0.233 0.000 2.131 375 A HA -0.190 4.130 4.320 0.000 0.000 0.220 375 A C 2.232 179.930 177.584 0.191 0.000 1.158 375 A CA 1.848 53.995 52.037 0.183 0.000 0.665 375 A CB -1.112 17.981 19.000 0.156 0.000 0.795 375 A HN 0.173 nan 8.150 nan 0.000 0.460 376 E N -1.546 118.822 120.200 0.281 0.000 2.299 376 E HA 0.069 4.419 4.350 0.000 0.000 0.193 376 E C -0.195 176.335 176.600 -0.118 0.000 0.998 376 E CA 0.566 57.051 56.400 0.142 0.000 0.851 376 E CB -0.152 29.713 29.700 0.274 0.000 0.795 376 E HN 0.633 nan 8.360 nan 0.000 0.492 377 Y N 0.000 120.387 120.300 0.144 0.000 2.660 377 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 377 Y CA 0.000 58.162 58.100 0.103 0.000 1.940 377 Y CB 0.000 38.519 38.460 0.098 0.000 1.050 377 Y HN 0.000 nan 8.280 nan 0.000 0.758