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 3len_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRILLNNGAK MPILGLGTWK SPPGQVTEAV KVAIDVGYRH IDCAHVYQNE DATA SEQUENCE NEVGVAIQEK LREQVVKREE LFIVSKLWCT YHEKGLVKGA CQKTLSDLKL DATA SEQUENCE DYLDLYLIHW PSGFKPGKEF FPLDESGNVV PSDTNILDTW AAMEELVDEG DATA SEQUENCE LVKAIGISNF NHLQVEMILN KPGLKYKPAV NQIECHPYLT QEKLIQYCQS DATA SEQUENCE KGIVVTAYSP LGSPDRPWAK PEDPSLLEDP RIKAIAAKHN KTTAQVLIRF DATA SEQUENCE PMQRNLVVIP KSVTPERIAE NFKVFDFELS SQDMTTLLSY NRNWRVCALL DATA SEQUENCE SCTSHKDYPF HEEF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.631 174.600 0.052 0.000 1.055 2 S CA 0.000 58.234 58.200 0.056 0.000 1.107 2 S CB 0.000 63.127 63.200 -0.122 0.000 0.593 3 R N 0.178 120.685 120.500 0.011 0.000 2.837 3 R HA 0.760 5.119 4.340 0.031 0.000 0.271 3 R C -1.473 174.808 176.300 -0.032 0.000 0.993 3 R CA -0.703 55.385 56.100 -0.020 0.000 0.931 3 R CB 1.826 32.109 30.300 -0.027 0.000 1.206 3 R HN 0.270 nan 8.270 nan 0.000 0.474 4 I N 2.059 122.591 120.570 -0.063 0.000 2.474 4 I HA 0.231 4.420 4.170 0.031 0.000 0.294 4 I C -0.648 175.435 176.117 -0.056 0.000 1.005 4 I CA -1.198 60.069 61.300 -0.056 0.000 1.113 4 I CB 2.033 39.996 38.000 -0.061 0.000 1.289 4 I HN 0.293 nan 8.210 nan 0.000 0.436 5 L N 7.213 128.418 121.223 -0.031 0.000 2.360 5 L HA 0.341 4.700 4.340 0.031 0.000 0.276 5 L C -0.526 176.340 176.870 -0.007 0.000 1.121 5 L CA 0.497 55.329 54.840 -0.013 0.000 0.845 5 L CB 0.188 42.243 42.059 -0.006 0.000 1.143 5 L HN 0.401 nan 8.230 nan 0.000 0.452 6 L N 3.881 125.113 121.223 0.014 0.000 2.448 6 L HA 0.356 4.715 4.340 0.031 0.000 0.258 6 L C 1.254 178.149 176.870 0.043 0.000 1.104 6 L CA -0.652 54.209 54.840 0.034 0.000 0.800 6 L CB 0.615 42.717 42.059 0.072 0.000 1.241 6 L HN 0.773 nan 8.230 nan 0.000 0.472 7 N N 0.288 119.020 118.700 0.053 0.000 2.512 7 N HA -0.177 4.582 4.740 0.031 0.000 0.183 7 N C 0.705 176.259 175.510 0.073 0.000 1.073 7 N CA 0.831 53.915 53.050 0.057 0.000 0.911 7 N CB -0.480 38.045 38.487 0.064 0.000 0.964 7 N HN 0.664 nan 8.380 nan 0.000 0.447 8 N N -1.148 117.600 118.700 0.081 0.000 2.270 8 N HA 0.165 4.924 4.740 0.031 0.000 0.198 8 N C 1.098 176.643 175.510 0.057 0.000 1.117 8 N CA 0.406 53.504 53.050 0.080 0.000 0.845 8 N CB -0.132 38.400 38.487 0.076 0.000 0.980 8 N HN 0.313 nan 8.380 nan 0.000 0.486 9 G N -1.059 107.771 108.800 0.050 0.000 2.176 9 G HA2 -0.200 3.779 3.960 0.031 0.000 0.253 9 G HA3 -0.200 3.779 3.960 0.031 0.000 0.253 9 G C 0.237 175.165 174.900 0.047 0.000 0.979 9 G CA 0.208 45.331 45.100 0.039 0.000 0.641 9 G HN 0.825 nan 8.290 nan 0.000 0.530 10 A N -0.178 122.685 122.820 0.071 0.000 2.286 10 A HA 0.738 5.077 4.320 0.031 0.000 0.286 10 A C 0.233 177.876 177.584 0.098 0.000 1.097 10 A CA 0.312 52.413 52.037 0.106 0.000 0.821 10 A CB 0.911 20.013 19.000 0.170 0.000 1.076 10 A HN 0.769 nan 8.150 nan 0.000 0.490 11 K N 1.099 121.558 120.400 0.097 0.000 2.206 11 K HA 0.535 4.873 4.320 0.031 0.000 0.264 11 K C -0.542 176.018 176.600 -0.066 0.000 0.967 11 K CA -0.298 56.001 56.287 0.019 0.000 0.844 11 K CB 1.616 34.127 32.500 0.018 0.000 1.099 11 K HN 0.760 nan 8.250 nan 0.000 0.441 12 M N 4.237 123.664 119.600 -0.288 0.000 2.149 12 M HA 0.397 4.896 4.480 0.031 0.000 0.342 12 M C -2.610 173.433 176.300 -0.429 0.000 1.068 12 M CA -2.244 52.573 55.300 -0.806 0.000 0.991 12 M CB 1.899 33.948 32.600 -0.918 0.000 1.596 12 M HN 0.286 nan 8.290 nan 0.000 0.439 13 P HA 0.028 nan 4.420 nan 0.000 0.267 13 P C 0.493 177.844 177.300 0.086 0.000 1.205 13 P CA 0.100 63.193 63.100 -0.011 0.000 0.765 13 P CB 0.165 31.952 31.700 0.145 0.000 0.828 14 I N 0.781 121.411 120.570 0.102 0.000 3.111 14 I HA 0.079 4.268 4.170 0.031 0.000 0.272 14 I C 0.213 176.402 176.117 0.119 0.000 1.268 14 I CA 0.936 62.289 61.300 0.088 0.000 1.467 14 I CB -0.097 37.923 38.000 0.035 0.000 1.087 14 I HN 0.085 nan 8.210 nan 0.000 0.467 15 L N 2.084 123.421 121.223 0.190 0.000 2.333 15 L HA 0.869 5.228 4.340 0.031 0.000 0.280 15 L C -0.123 176.869 176.870 0.204 0.000 1.004 15 L CA -0.303 54.627 54.840 0.150 0.000 0.820 15 L CB 1.301 43.416 42.059 0.093 0.000 1.247 15 L HN 0.133 nan 8.230 nan 0.000 0.416 16 G N 3.650 112.462 108.800 0.020 0.000 2.658 16 G HA2 0.549 4.528 3.960 0.031 0.000 0.292 16 G HA3 0.549 4.528 3.960 0.031 0.000 0.292 16 G C -1.958 173.029 174.900 0.145 0.000 1.320 16 G CA -0.780 44.226 45.100 -0.156 0.000 0.933 16 G HN 0.601 nan 8.290 nan 0.000 0.476 17 L N 1.440 122.737 121.223 0.124 0.000 2.264 17 L HA 0.688 5.047 4.340 0.031 0.000 0.289 17 L C 0.836 177.715 176.870 0.016 0.000 1.044 17 L CA -0.230 54.614 54.840 0.007 0.000 0.807 17 L CB 0.792 42.702 42.059 -0.249 0.000 1.192 17 L HN 0.625 nan 8.230 nan 0.000 0.425 18 G N 1.990 110.819 108.800 0.048 0.000 2.476 18 G HA2 0.424 4.403 3.960 0.031 0.000 0.269 18 G HA3 0.424 4.403 3.960 0.031 0.000 0.269 18 G C 0.397 175.328 174.900 0.052 0.000 1.195 18 G CA 0.303 45.453 45.100 0.083 0.000 0.843 18 G HN 0.801 nan 8.290 nan 0.000 0.545 19 T N -2.753 111.856 114.554 0.091 0.000 3.144 19 T HA 0.063 4.432 4.350 0.031 0.000 0.290 19 T C 0.010 174.684 174.700 -0.044 0.000 0.966 19 T CA -0.516 61.625 62.100 0.068 0.000 0.907 19 T CB -0.135 68.834 68.868 0.167 0.000 1.152 19 T HN 0.461 nan 8.240 nan 0.000 0.532 20 W N 3.943 124.897 121.300 -0.578 0.000 2.303 20 W HA 0.461 5.142 4.660 0.035 0.000 0.318 20 W C 0.405 176.696 176.519 -0.381 0.000 1.362 20 W CA -0.506 56.270 57.345 -0.948 0.000 1.234 20 W CB 0.098 28.843 29.460 -1.190 0.000 1.248 20 W HN 0.430 nan 8.180 nan 0.000 0.546 21 K N 2.361 122.522 120.400 -0.398 0.000 3.467 21 K HA -0.173 4.166 4.320 0.031 0.000 0.309 21 K C 0.033 176.498 176.600 -0.225 0.000 1.350 21 K CA 0.917 56.951 56.287 -0.422 0.000 0.934 21 K CB -1.966 30.088 32.500 -0.744 0.000 1.312 21 K HN 0.355 nan 8.250 nan 0.000 0.461 22 S N 2.309 117.932 115.700 -0.127 0.000 2.400 22 S HA 0.266 4.755 4.470 0.031 0.000 0.295 22 S C -2.147 172.436 174.600 -0.030 0.000 1.113 22 S CA -1.014 57.142 58.200 -0.072 0.000 1.064 22 S CB 0.718 63.893 63.200 -0.041 0.000 0.990 22 S HN 0.003 nan 8.310 nan 0.000 0.502 23 P HA 0.167 nan 4.420 nan 0.000 0.271 23 P C -1.935 175.367 177.300 0.003 0.000 1.218 23 P CA -1.409 61.684 63.100 -0.012 0.000 0.780 23 P CB 0.064 31.750 31.700 -0.023 0.000 0.901 24 P HA -0.160 nan 4.420 nan 0.000 0.219 24 P C 1.537 178.842 177.300 0.008 0.000 1.146 24 P CA 1.758 64.871 63.100 0.020 0.000 0.808 24 P CB -0.500 31.217 31.700 0.029 0.000 0.779 25 G N -0.714 108.087 108.800 0.002 0.000 2.501 25 G HA2 -0.241 3.737 3.960 0.031 0.000 0.220 25 G HA3 -0.241 3.737 3.960 0.031 0.000 0.220 25 G C 1.412 176.307 174.900 -0.009 0.000 1.114 25 G CA 0.689 45.786 45.100 -0.004 0.000 0.757 25 G HN 0.360 nan 8.290 nan 0.000 0.559 26 Q N -1.774 118.018 119.800 -0.013 0.000 2.171 26 Q HA 0.231 4.590 4.340 0.031 0.000 0.250 26 Q C 2.071 178.058 176.000 -0.022 0.000 0.791 26 Q CA -0.169 55.622 55.803 -0.020 0.000 0.950 26 Q CB 0.705 29.426 28.738 -0.029 0.000 1.151 26 Q HN 0.245 nan 8.270 nan 0.000 0.480 27 V N 0.678 120.584 119.914 -0.014 0.000 2.667 27 V HA -0.171 3.967 4.120 0.031 0.000 0.252 27 V C 1.808 177.893 176.094 -0.015 0.000 1.065 27 V CA 2.165 64.456 62.300 -0.014 0.000 1.083 27 V CB -0.040 31.786 31.823 0.006 0.000 0.692 27 V HN 0.378 nan 8.190 nan 0.000 0.468 28 T N -0.005 114.544 114.554 -0.009 0.000 2.708 28 T HA -0.205 4.164 4.350 0.031 0.000 0.266 28 T C 1.806 176.494 174.700 -0.020 0.000 1.037 28 T CA 1.916 64.009 62.100 -0.010 0.000 1.146 28 T CB -0.213 68.653 68.868 -0.005 0.000 0.865 28 T HN 0.503 nan 8.240 nan 0.000 0.435 29 E N 1.259 121.446 120.200 -0.021 0.000 2.110 29 E HA 0.009 4.378 4.350 0.031 0.000 0.193 29 E C 2.210 178.785 176.600 -0.040 0.000 0.988 29 E CA 1.185 57.569 56.400 -0.026 0.000 0.804 29 E CB -0.575 29.112 29.700 -0.021 0.000 0.745 29 E HN 0.435 nan 8.360 nan 0.000 0.458 30 A N -0.082 122.709 122.820 -0.049 0.000 1.883 30 A HA -0.168 4.170 4.320 0.031 0.000 0.217 30 A C 2.491 180.011 177.584 -0.108 0.000 1.186 30 A CA 1.797 53.787 52.037 -0.078 0.000 0.624 30 A CB -0.806 18.147 19.000 -0.078 0.000 0.822 30 A HN 0.195 nan 8.150 nan 0.000 0.444 31 V N -0.029 119.835 119.914 -0.082 0.000 2.427 31 V HA -0.251 3.888 4.120 0.031 0.000 0.248 31 V C 2.421 178.472 176.094 -0.072 0.000 1.051 31 V CA 2.295 64.543 62.300 -0.087 0.000 1.048 31 V CB -0.689 31.107 31.823 -0.045 0.000 0.666 31 V HN 0.549 nan 8.190 nan 0.000 0.456 32 K N -0.190 120.180 120.400 -0.049 0.000 2.032 32 K HA -0.155 4.184 4.320 0.031 0.000 0.209 32 K C 2.072 178.647 176.600 -0.042 0.000 1.048 32 K CA 1.549 57.814 56.287 -0.036 0.000 0.927 32 K CB -0.473 32.012 32.500 -0.025 0.000 0.712 32 K HN 0.306 nan 8.250 nan 0.000 0.441 33 V N 1.310 121.194 119.914 -0.051 0.000 2.295 33 V HA -0.266 3.872 4.120 0.031 0.000 0.246 33 V C 2.339 178.398 176.094 -0.058 0.000 1.049 33 V CA 2.009 64.283 62.300 -0.043 0.000 1.024 33 V CB -0.714 31.086 31.823 -0.038 0.000 0.648 33 V HN 0.391 nan 8.190 nan 0.000 0.447 34 A N 0.103 122.842 122.820 -0.136 0.000 1.873 34 A HA -0.236 4.103 4.320 0.031 0.000 0.218 34 A C 2.179 179.739 177.584 -0.040 0.000 1.193 34 A CA 2.264 54.170 52.037 -0.219 0.000 0.629 34 A CB -0.636 18.014 19.000 -0.583 0.000 0.826 34 A HN 0.507 nan 8.150 nan 0.000 0.447 35 I N -0.158 120.383 120.570 -0.048 0.000 2.226 35 I HA -0.256 3.933 4.170 0.031 0.000 0.245 35 I C 1.853 177.953 176.117 -0.029 0.000 1.100 35 I CA 1.534 62.825 61.300 -0.016 0.000 1.374 35 I CB -0.528 37.467 38.000 -0.009 0.000 1.057 35 I HN 0.267 nan 8.210 nan 0.000 0.413 36 D N 0.455 120.839 120.400 -0.026 0.000 2.149 36 D HA -0.140 4.519 4.640 0.031 0.000 0.198 36 D C 2.086 178.367 176.300 -0.032 0.000 0.990 36 D CA 1.640 55.627 54.000 -0.021 0.000 0.839 36 D CB -0.196 40.597 40.800 -0.012 0.000 0.948 36 D HN 0.381 nan 8.370 nan 0.000 0.460 37 V N -3.609 116.278 119.914 -0.045 0.000 3.649 37 V HA 0.523 4.661 4.120 0.031 0.000 0.275 37 V C 1.353 177.275 176.094 -0.286 0.000 1.281 37 V CA 0.885 63.142 62.300 -0.071 0.000 1.143 37 V CB 0.315 32.145 31.823 0.011 0.000 0.892 37 V HN 0.241 nan 8.190 nan 0.000 0.441 38 G N -1.315 107.276 108.800 -0.349 0.000 2.260 38 G HA2 -0.191 3.788 3.960 0.031 0.000 0.179 38 G HA3 -0.191 3.788 3.960 0.031 0.000 0.179 38 G C -0.246 174.273 174.900 -0.636 0.000 1.002 38 G CA -0.141 44.666 45.100 -0.487 0.000 0.677 38 G HN 0.488 nan 8.290 nan 0.000 0.486 39 Y N 1.130 120.977 120.300 -0.755 0.000 2.610 39 Y HA 0.513 5.081 4.550 0.031 0.000 0.332 39 Y C 1.749 177.619 175.900 -0.051 0.000 1.201 39 Y CA 0.237 58.156 58.100 -0.302 0.000 1.465 39 Y CB 0.644 39.004 38.460 -0.167 0.000 1.283 39 Y HN -0.000 nan 8.280 nan 0.000 0.563 40 R N 0.911 121.563 120.500 0.254 0.000 2.531 40 R HA 0.069 4.428 4.340 0.031 0.000 0.316 40 R C -0.669 175.832 176.300 0.334 0.000 0.955 40 R CA -0.078 56.160 56.100 0.230 0.000 1.120 40 R CB 0.132 30.543 30.300 0.184 0.000 1.361 40 R HN 0.778 nan 8.270 nan 0.000 0.534 41 H N 0.215 119.444 119.070 0.264 0.000 2.547 41 H HA 0.528 5.103 4.556 0.031 0.000 0.342 41 H C -0.949 174.535 175.328 0.259 0.000 1.048 41 H CA -0.551 55.669 56.048 0.288 0.000 1.204 41 H CB 1.185 31.092 29.762 0.243 0.000 1.493 41 H HN -0.118 nan 8.280 nan 0.000 0.511 42 I N 4.321 125.163 120.570 0.453 0.000 2.466 42 I HA 0.113 4.302 4.170 0.031 0.000 0.289 42 I C -0.880 175.424 176.117 0.312 0.000 1.026 42 I CA -0.729 60.719 61.300 0.247 0.000 1.078 42 I CB 2.046 40.134 38.000 0.147 0.000 1.249 42 I HN 0.638 nan 8.210 nan 0.000 0.429 43 D N 5.576 126.104 120.400 0.213 0.000 2.317 43 D HA 0.499 5.158 4.640 0.031 0.000 0.234 43 D C -0.899 175.550 176.300 0.249 0.000 1.112 43 D CA 0.030 54.179 54.000 0.249 0.000 0.840 43 D CB 0.876 41.809 40.800 0.221 0.000 1.078 43 D HN 0.485 nan 8.370 nan 0.000 0.486 44 C N 2.865 122.283 119.300 0.197 0.000 2.822 44 C HA 1.045 5.523 4.460 0.031 0.000 0.341 44 C C -0.266 174.676 174.990 -0.080 0.000 1.301 44 C CA -0.582 58.532 59.018 0.160 0.000 1.706 44 C CB 0.962 28.765 27.740 0.104 0.000 2.178 44 C HN 0.797 nan 8.230 nan 0.000 0.481 45 A N -0.838 121.803 122.820 -0.298 0.000 2.594 45 A HA 0.574 4.913 4.320 0.031 0.000 0.296 45 A C -0.039 177.379 177.584 -0.277 0.000 1.061 45 A CA -0.261 51.474 52.037 -0.503 0.000 0.689 45 A CB 0.169 18.466 19.000 -1.171 0.000 1.280 45 A HN 1.061 nan 8.150 nan 0.000 0.406 46 H N 1.332 120.296 119.070 -0.177 0.000 2.352 46 H HA -0.123 4.452 4.556 0.032 0.000 0.299 46 H C 1.582 176.745 175.328 -0.275 0.000 1.097 46 H CA 3.133 59.110 56.048 -0.119 0.000 1.311 46 H CB 0.296 30.041 29.762 -0.029 0.000 1.377 46 H HN 0.458 nan 8.280 nan 0.000 0.504 47 V N 0.244 119.775 119.914 -0.638 0.000 3.078 47 V HA -0.192 3.947 4.120 0.031 0.000 0.265 47 V C 1.110 177.009 176.094 -0.325 0.000 1.122 47 V CA 1.214 62.866 62.300 -1.080 0.000 1.141 47 V CB -0.792 30.043 31.823 -1.646 0.000 0.735 47 V HN 0.515 nan 8.190 nan 0.000 0.498 48 Y N 0.162 120.375 120.300 -0.146 0.000 2.561 48 Y HA 0.147 4.717 4.550 0.033 0.000 0.291 48 Y C 1.748 177.680 175.900 0.054 0.000 1.141 48 Y CA -0.317 57.816 58.100 0.055 0.000 1.303 48 Y CB -0.829 37.718 38.460 0.145 0.000 1.015 48 Y HN 0.456 nan 8.280 nan 0.000 0.547 49 Q N 0.189 120.058 119.800 0.116 0.000 2.489 49 Q HA -0.256 4.103 4.340 0.031 0.000 0.259 49 Q C -0.128 175.936 176.000 0.107 0.000 0.934 49 Q CA 0.859 56.724 55.803 0.103 0.000 1.131 49 Q CB -1.991 26.838 28.738 0.152 0.000 1.472 49 Q HN 0.696 nan 8.270 nan 0.000 0.560 50 N N -2.076 116.696 118.700 0.120 0.000 2.142 50 N HA 0.086 4.845 4.740 0.031 0.000 0.233 50 N C 0.513 176.081 175.510 0.095 0.000 1.335 50 N CA -0.039 53.074 53.050 0.105 0.000 0.837 50 N CB 0.234 38.789 38.487 0.113 0.000 1.238 50 N HN 0.177 nan 8.380 nan 0.000 0.501 51 E N 0.828 121.085 120.200 0.095 0.000 2.153 51 E HA -0.082 4.287 4.350 0.031 0.000 0.194 51 E C 0.781 177.416 176.600 0.058 0.000 0.988 51 E CA 0.906 57.354 56.400 0.081 0.000 0.811 51 E CB -0.173 29.579 29.700 0.087 0.000 0.746 51 E HN 0.497 nan 8.360 nan 0.000 0.466 52 N N 0.727 119.462 118.700 0.059 0.000 2.069 52 N HA -0.190 4.569 4.740 0.031 0.000 0.191 52 N C 1.602 177.131 175.510 0.031 0.000 1.031 52 N CA 1.334 54.408 53.050 0.041 0.000 0.852 52 N CB 0.041 38.554 38.487 0.043 0.000 1.018 52 N HN 0.079 nan 8.380 nan 0.000 0.423 53 E N -0.162 120.059 120.200 0.036 0.000 2.152 53 E HA -0.040 4.329 4.350 0.031 0.000 0.192 53 E C 1.924 178.537 176.600 0.021 0.000 0.983 53 E CA 0.331 56.746 56.400 0.025 0.000 0.818 53 E CB -0.003 29.713 29.700 0.027 0.000 0.758 53 E HN 0.109 nan 8.360 nan 0.000 0.467 54 V N 0.577 120.510 119.914 0.031 0.000 2.295 54 V HA -0.221 3.917 4.120 0.031 0.000 0.246 54 V C 2.274 178.375 176.094 0.012 0.000 1.049 54 V CA 2.059 64.374 62.300 0.026 0.000 1.024 54 V CB -1.119 30.731 31.823 0.046 0.000 0.648 54 V HN 0.445 nan 8.190 nan 0.000 0.447 55 G N -0.216 108.591 108.800 0.011 0.000 2.440 55 G HA2 -0.224 3.755 3.960 0.031 0.000 0.218 55 G HA3 -0.224 3.755 3.960 0.031 0.000 0.218 55 G C 1.691 176.588 174.900 -0.006 0.000 1.154 55 G CA 1.240 46.338 45.100 -0.004 0.000 0.767 55 G HN 0.371 nan 8.290 nan 0.000 0.552 56 V N 1.571 121.485 119.914 0.000 0.000 2.287 56 V HA -0.201 3.938 4.120 0.031 0.000 0.248 56 V C 3.336 179.427 176.094 -0.005 0.000 1.053 56 V CA 2.209 64.508 62.300 -0.002 0.000 1.027 56 V CB -0.912 30.912 31.823 0.002 0.000 0.646 56 V HN 0.502 nan 8.190 nan 0.000 0.447 57 A N -0.288 122.529 122.820 -0.005 0.000 1.902 57 A HA -0.161 4.178 4.320 0.031 0.000 0.217 57 A C 2.172 179.749 177.584 -0.010 0.000 1.181 57 A CA 1.931 53.962 52.037 -0.009 0.000 0.623 57 A CB -0.521 18.472 19.000 -0.012 0.000 0.818 57 A HN 0.513 nan 8.150 nan 0.000 0.443 58 I N -0.722 119.841 120.570 -0.011 0.000 2.226 58 I HA -0.301 3.888 4.170 0.031 0.000 0.245 58 I C 2.810 178.917 176.117 -0.016 0.000 1.100 58 I CA 1.793 63.085 61.300 -0.014 0.000 1.374 58 I CB -0.376 37.611 38.000 -0.021 0.000 1.057 58 I HN 0.528 nan 8.210 nan 0.000 0.413 59 Q N 1.062 120.852 119.800 -0.017 0.000 2.096 59 Q HA -0.299 4.059 4.340 0.031 0.000 0.204 59 Q C 2.167 178.161 176.000 -0.010 0.000 0.982 59 Q CA 2.051 57.845 55.803 -0.016 0.000 0.850 59 Q CB -0.088 28.641 28.738 -0.014 0.000 0.901 59 Q HN 0.489 nan 8.270 nan 0.000 0.422 60 E N -0.320 119.875 120.200 -0.009 0.000 2.077 60 E HA -0.205 4.164 4.350 0.031 0.000 0.193 60 E C 1.768 178.365 176.600 -0.006 0.000 0.989 60 E CA 1.002 57.398 56.400 -0.006 0.000 0.800 60 E CB 0.182 29.879 29.700 -0.006 0.000 0.746 60 E HN 0.167 nan 8.360 nan 0.000 0.452 61 K N 0.384 120.780 120.400 -0.006 0.000 2.148 61 K HA -0.082 4.257 4.320 0.031 0.000 0.204 61 K C 2.264 178.863 176.600 -0.002 0.000 1.050 61 K CA 0.569 56.854 56.287 -0.004 0.000 0.942 61 K CB -0.247 32.250 32.500 -0.005 0.000 0.724 61 K HN 0.284 nan 8.250 nan 0.000 0.446 62 L N 0.657 121.877 121.223 -0.004 0.000 2.046 62 L HA -0.217 4.142 4.340 0.031 0.000 0.208 62 L C 3.025 179.895 176.870 -0.001 0.000 1.077 62 L CA 1.914 56.752 54.840 -0.002 0.000 0.747 62 L CB -0.702 41.353 42.059 -0.007 0.000 0.896 62 L HN 0.170 nan 8.230 nan 0.000 0.432 63 R N 0.329 120.828 120.500 -0.003 0.000 2.115 63 R HA -0.115 4.244 4.340 0.031 0.000 0.230 63 R C 1.828 178.128 176.300 -0.001 0.000 1.111 63 R CA 1.464 57.563 56.100 -0.002 0.000 0.976 63 R CB -1.197 29.101 30.300 -0.003 0.000 0.870 63 R HN 0.495 nan 8.270 nan 0.000 0.445 64 E N 0.263 120.462 120.200 -0.001 0.000 2.478 64 E HA -0.089 4.279 4.350 0.031 0.000 0.198 64 E C -0.201 176.400 176.600 0.001 0.000 1.046 64 E CA 0.426 56.827 56.400 0.000 0.000 0.870 64 E CB 0.114 29.814 29.700 -0.001 0.000 0.818 64 E HN 0.683 nan 8.360 nan 0.000 0.527 65 Q N -1.278 118.524 119.800 0.002 0.000 2.502 65 Q HA -0.183 4.176 4.340 0.031 0.000 0.273 65 Q C 0.921 176.924 176.000 0.005 0.000 1.127 65 Q CA 0.316 56.122 55.803 0.004 0.000 0.952 65 Q CB -2.086 26.655 28.738 0.004 0.000 1.333 65 Q HN 0.180 nan 8.270 nan 0.000 0.494 66 V N -1.342 118.575 119.914 0.004 0.000 2.535 66 V HA 0.017 4.155 4.120 0.031 0.000 0.246 66 V C 0.950 177.049 176.094 0.008 0.000 1.045 66 V CA 1.435 63.738 62.300 0.004 0.000 1.058 66 V CB 0.690 32.514 31.823 0.001 0.000 0.689 66 V HN 0.251 nan 8.190 nan 0.000 0.461 67 V N -1.149 118.771 119.914 0.010 0.000 3.087 67 V HA 0.698 4.837 4.120 0.031 0.000 0.306 67 V C -0.195 175.909 176.094 0.017 0.000 1.187 67 V CA -0.479 61.831 62.300 0.017 0.000 0.999 67 V CB 2.088 33.923 31.823 0.020 0.000 1.049 67 V HN 0.254 nan 8.190 nan 0.000 0.431 68 K N 1.274 121.689 120.400 0.025 0.000 2.166 68 K HA 0.665 5.003 4.320 0.031 0.000 0.245 68 K C 0.602 177.222 176.600 0.035 0.000 0.967 68 K CA -0.161 56.142 56.287 0.027 0.000 0.863 68 K CB 1.088 33.607 32.500 0.031 0.000 1.107 68 K HN 0.706 nan 8.250 nan 0.000 0.436 69 R N 0.373 120.894 120.500 0.035 0.000 2.105 69 R HA -0.163 4.196 4.340 0.031 0.000 0.239 69 R C 1.891 178.238 176.300 0.078 0.000 1.135 69 R CA 2.523 58.642 56.100 0.032 0.000 0.967 69 R CB -0.332 29.987 30.300 0.031 0.000 0.861 69 R HN 0.930 nan 8.270 nan 0.000 0.442 70 E N 0.672 120.933 120.200 0.103 0.000 2.209 70 E HA -0.191 4.178 4.350 0.031 0.000 0.196 70 E C 1.140 177.805 176.600 0.109 0.000 0.993 70 E CA 1.832 58.303 56.400 0.119 0.000 0.819 70 E CB -0.039 29.709 29.700 0.079 0.000 0.745 70 E HN 0.638 nan 8.360 nan 0.000 0.477 71 E N -0.587 119.666 120.200 0.088 0.000 2.435 71 E HA 0.084 4.452 4.350 0.031 0.000 0.195 71 E C 0.041 176.713 176.600 0.120 0.000 1.029 71 E CA -0.077 56.378 56.400 0.093 0.000 0.865 71 E CB 0.230 29.970 29.700 0.067 0.000 0.833 71 E HN 0.260 nan 8.360 nan 0.000 0.510 72 L N 0.623 121.910 121.223 0.107 0.000 2.360 72 L HA 0.353 4.712 4.340 0.031 0.000 0.271 72 L C -0.574 176.390 176.870 0.157 0.000 1.057 72 L CA -0.764 54.150 54.840 0.123 0.000 0.803 72 L CB 0.863 42.954 42.059 0.053 0.000 1.207 72 L HN -0.032 nan 8.230 nan 0.000 0.445 73 F N 3.901 123.885 119.950 0.057 0.000 2.513 73 F HA 0.474 5.019 4.527 0.031 0.000 0.358 73 F C -0.629 175.191 175.800 0.032 0.000 1.118 73 F CA -0.660 57.350 58.000 0.016 0.000 1.037 73 F CB 0.676 39.648 39.000 -0.046 0.000 1.276 73 F HN 0.079 nan 8.300 nan 0.000 0.446 74 I N 6.922 127.395 120.570 -0.160 0.000 2.339 74 I HA 0.381 4.570 4.170 0.031 0.000 0.290 74 I C -0.452 175.617 176.117 -0.080 0.000 0.994 74 I CA -0.947 60.330 61.300 -0.040 0.000 1.191 74 I CB 1.200 39.136 38.000 -0.106 0.000 1.343 74 I HN 0.124 nan 8.210 nan 0.000 0.458 75 V N 5.344 125.320 119.914 0.103 0.000 2.513 75 V HA 0.652 4.791 4.120 0.031 0.000 0.299 75 V C 0.235 176.391 176.094 0.104 0.000 1.035 75 V CA -0.289 62.083 62.300 0.120 0.000 0.889 75 V CB 1.814 33.788 31.823 0.253 0.000 0.988 75 V HN 0.907 nan 8.190 nan 0.000 0.440 76 S N 3.577 119.348 115.700 0.119 0.000 2.806 76 S HA 0.783 5.271 4.470 0.031 0.000 0.306 76 S C -1.502 173.127 174.600 0.049 0.000 1.167 76 S CA -0.830 57.436 58.200 0.109 0.000 0.847 76 S CB 2.024 65.319 63.200 0.158 0.000 1.216 76 S HN 0.729 nan 8.310 nan 0.000 0.532 77 K N 1.109 121.458 120.400 -0.085 0.000 2.525 77 K HA 0.427 4.765 4.320 0.031 0.000 0.254 77 K C -1.726 174.728 176.600 -0.242 0.000 0.934 77 K CA -0.773 55.290 56.287 -0.373 0.000 0.802 77 K CB 1.915 34.099 32.500 -0.528 0.000 1.295 77 K HN 0.431 nan 8.250 nan 0.000 0.433 78 L N 3.596 124.536 121.223 -0.473 0.000 2.369 78 L HA 0.202 4.560 4.340 0.031 0.000 0.279 78 L C -0.243 176.756 176.870 0.216 0.000 1.108 78 L CA 0.036 54.806 54.840 -0.117 0.000 0.852 78 L CB 0.148 42.056 42.059 -0.251 0.000 1.169 78 L HN 0.650 nan 8.230 nan 0.000 0.452 79 W N 5.854 127.273 121.300 0.198 0.000 2.161 79 W HA 0.100 4.785 4.660 0.042 0.000 0.344 79 W C 0.822 177.420 176.519 0.131 0.000 1.262 79 W CA -0.918 56.516 57.345 0.148 0.000 1.270 79 W CB 1.323 30.846 29.460 0.105 0.000 1.126 79 W HN 0.658 nan 8.180 nan 0.000 0.598 80 C N 1.301 119.627 119.300 -1.624 0.000 2.411 80 C HA -0.210 4.269 4.460 0.031 0.000 0.279 80 C C 2.549 176.986 174.990 -0.922 0.000 1.288 80 C CA 1.898 59.954 59.018 -1.604 0.000 1.764 80 C CB -1.809 24.261 27.740 -2.782 0.000 1.974 80 C HN 0.752 nan 8.230 nan 0.000 0.498 81 T N -3.205 111.006 114.554 -0.571 0.000 3.160 81 T HA -0.024 4.345 4.350 0.031 0.000 0.257 81 T C 0.519 174.979 174.700 -0.400 0.000 1.147 81 T CA 0.814 62.717 62.100 -0.328 0.000 1.064 81 T CB -0.534 68.222 68.868 -0.188 0.000 0.949 81 T HN 0.625 nan 8.240 nan 0.000 0.526 82 Y N -0.321 120.028 120.300 0.083 0.000 2.716 82 Y HA 0.415 4.982 4.550 0.028 0.000 0.260 82 Y C 1.659 177.657 175.900 0.162 0.000 1.141 82 Y CA -1.418 56.759 58.100 0.129 0.000 1.168 82 Y CB -0.368 38.174 38.460 0.137 0.000 1.189 82 Y HN 0.415 nan 8.280 nan 0.000 0.549 83 H N -0.457 118.639 119.070 0.043 0.000 2.524 83 H HA -0.001 4.566 4.556 0.019 0.000 0.282 83 H C 0.213 175.573 175.328 0.054 0.000 1.016 83 H CA 0.150 56.217 56.048 0.031 0.000 1.270 83 H CB 0.511 30.260 29.762 -0.021 0.000 1.394 83 H HN 0.287 nan 8.280 nan 0.000 0.568 84 E N 0.786 121.088 120.200 0.170 0.000 2.414 84 E HA -0.007 4.362 4.350 0.031 0.000 0.263 84 E C 1.353 178.009 176.600 0.095 0.000 1.000 84 E CA 0.358 56.826 56.400 0.113 0.000 0.914 84 E CB 0.744 30.501 29.700 0.094 0.000 0.948 84 E HN 0.355 nan 8.360 nan 0.000 0.444 85 K N 2.682 123.123 120.400 0.069 0.000 2.089 85 K HA -0.175 4.163 4.320 0.031 0.000 0.210 85 K C 1.985 178.612 176.600 0.045 0.000 1.048 85 K CA 2.008 58.323 56.287 0.047 0.000 0.926 85 K CB -1.392 31.131 32.500 0.038 0.000 0.714 85 K HN 0.651 nan 8.250 nan 0.000 0.448 86 G N -0.117 108.714 108.800 0.052 0.000 2.559 86 G HA2 0.095 4.073 3.960 0.031 0.000 0.216 86 G HA3 0.095 4.073 3.960 0.031 0.000 0.216 86 G C 1.486 176.425 174.900 0.065 0.000 1.126 86 G CA 0.834 45.963 45.100 0.049 0.000 0.778 86 G HN 0.453 nan 8.290 nan 0.000 0.543 87 L N -0.164 121.118 121.223 0.097 0.000 2.609 87 L HA 0.161 4.520 4.340 0.031 0.000 0.230 87 L C 2.513 179.454 176.870 0.119 0.000 1.087 87 L CA -0.164 54.765 54.840 0.148 0.000 0.874 87 L CB 0.248 42.459 42.059 0.254 0.000 1.114 87 L HN -0.004 nan 8.230 nan 0.000 0.488 88 V N 0.684 120.649 119.914 0.085 0.000 2.295 88 V HA -0.303 3.836 4.120 0.031 0.000 0.246 88 V C 2.587 178.684 176.094 0.006 0.000 1.049 88 V CA 1.996 64.334 62.300 0.062 0.000 1.024 88 V CB -0.416 31.430 31.823 0.039 0.000 0.648 88 V HN 0.423 nan 8.190 nan 0.000 0.447 89 K N 0.178 120.567 120.400 -0.019 0.000 2.057 89 K HA -0.144 4.195 4.320 0.031 0.000 0.207 89 K C 2.162 178.709 176.600 -0.087 0.000 1.049 89 K CA 1.634 57.884 56.287 -0.062 0.000 0.931 89 K CB -0.614 31.855 32.500 -0.052 0.000 0.714 89 K HN 0.492 nan 8.250 nan 0.000 0.440 90 G N 0.314 109.076 108.800 -0.062 0.000 2.422 90 G HA2 -0.247 3.732 3.960 0.031 0.000 0.218 90 G HA3 -0.247 3.732 3.960 0.031 0.000 0.218 90 G C 1.538 176.333 174.900 -0.175 0.000 1.146 90 G CA 0.888 45.936 45.100 -0.086 0.000 0.769 90 G HN 0.438 nan 8.290 nan 0.000 0.547 91 A N -0.037 122.639 122.820 -0.241 0.000 1.902 91 A HA -0.129 4.209 4.320 0.031 0.000 0.217 91 A C 2.596 180.013 177.584 -0.279 0.000 1.181 91 A CA 1.831 53.600 52.037 -0.446 0.000 0.623 91 A CB -1.228 17.429 19.000 -0.572 0.000 0.818 91 A HN 0.511 nan 8.150 nan 0.000 0.443 92 C N -0.556 118.619 119.300 -0.208 0.000 2.432 92 C HA -0.132 4.347 4.460 0.031 0.000 0.277 92 C C 2.791 177.595 174.990 -0.310 0.000 1.249 92 C CA 1.622 60.404 59.018 -0.393 0.000 1.725 92 C CB -1.450 25.973 27.740 -0.528 0.000 2.028 92 C HN 0.686 nan 8.230 nan 0.000 0.477 93 Q N 0.139 119.806 119.800 -0.221 0.000 2.167 93 Q HA -0.203 4.156 4.340 0.031 0.000 0.202 93 Q C 2.182 178.098 176.000 -0.140 0.000 0.970 93 Q CA 1.687 57.392 55.803 -0.163 0.000 0.855 93 Q CB -0.175 28.491 28.738 -0.119 0.000 0.911 93 Q HN 0.574 nan 8.270 nan 0.000 0.438 94 K N 0.539 120.844 120.400 -0.160 0.000 2.026 94 K HA -0.104 4.235 4.320 0.031 0.000 0.208 94 K C 1.958 178.500 176.600 -0.096 0.000 1.048 94 K CA 1.857 58.066 56.287 -0.129 0.000 0.929 94 K CB -0.633 31.748 32.500 -0.198 0.000 0.713 94 K HN -0.000 nan 8.250 nan 0.000 0.439 95 T N 1.364 115.841 114.554 -0.127 0.000 2.684 95 T HA -0.100 4.269 4.350 0.031 0.000 0.267 95 T C 1.699 176.350 174.700 -0.082 0.000 1.036 95 T CA 1.659 63.722 62.100 -0.062 0.000 1.148 95 T CB -0.246 68.590 68.868 -0.054 0.000 0.863 95 T HN 0.141 nan 8.240 nan 0.000 0.436 96 L N 0.627 121.769 121.223 -0.136 0.000 2.046 96 L HA -0.128 4.231 4.340 0.031 0.000 0.208 96 L C 2.864 179.684 176.870 -0.084 0.000 1.077 96 L CA 1.295 56.058 54.840 -0.128 0.000 0.747 96 L CB -0.610 41.360 42.059 -0.148 0.000 0.896 96 L HN 0.287 nan 8.230 nan 0.000 0.432 97 S N -0.282 115.377 115.700 -0.069 0.000 2.356 97 S HA -0.215 4.274 4.470 0.031 0.000 0.223 97 S C 1.650 176.237 174.600 -0.023 0.000 1.032 97 S CA 1.738 59.913 58.200 -0.042 0.000 1.005 97 S CB -0.220 62.959 63.200 -0.034 0.000 0.867 97 S HN 0.392 nan 8.310 nan 0.000 0.449 98 D N 1.202 121.598 120.400 -0.007 0.000 2.117 98 D HA -0.038 4.621 4.640 0.031 0.000 0.197 98 D C 1.746 178.048 176.300 0.004 0.000 0.987 98 D CA 0.981 54.991 54.000 0.017 0.000 0.829 98 D CB -0.377 40.457 40.800 0.056 0.000 0.961 98 D HN 0.402 nan 8.370 nan 0.000 0.460 99 L N -0.250 120.963 121.223 -0.016 0.000 2.552 99 L HA 0.024 4.383 4.340 0.031 0.000 0.227 99 L C 0.305 177.149 176.870 -0.044 0.000 1.146 99 L CA 0.212 55.036 54.840 -0.028 0.000 0.858 99 L CB -0.217 41.814 42.059 -0.048 0.000 0.969 99 L HN -0.011 nan 8.230 nan 0.000 0.451 100 K N 0.177 120.551 120.400 -0.043 0.000 3.117 100 K HA -0.170 4.169 4.320 0.031 0.000 0.269 100 K C -0.642 175.917 176.600 -0.068 0.000 1.098 100 K CA 0.486 56.746 56.287 -0.045 0.000 0.785 100 K CB -1.784 30.698 32.500 -0.031 0.000 1.242 100 K HN 0.246 nan 8.250 nan 0.000 0.491 101 L N -0.194 120.971 121.223 -0.095 0.000 2.319 101 L HA 0.372 4.731 4.340 0.031 0.000 0.267 101 L C 1.029 177.829 176.870 -0.117 0.000 1.011 101 L CA -0.818 53.936 54.840 -0.143 0.000 0.818 101 L CB 1.373 43.295 42.059 -0.229 0.000 1.316 101 L HN 0.129 nan 8.230 nan 0.000 0.432 102 D N -1.307 119.033 120.400 -0.099 0.000 2.398 102 D HA 0.074 4.733 4.640 0.031 0.000 0.210 102 D C -0.454 175.884 176.300 0.063 0.000 1.094 102 D CA 0.256 54.249 54.000 -0.010 0.000 0.839 102 D CB 0.180 41.007 40.800 0.045 0.000 0.963 102 D HN 0.379 nan 8.370 nan 0.000 0.506 103 Y N -1.749 118.481 120.300 -0.116 0.000 2.624 103 Y HA 0.572 5.140 4.550 0.030 0.000 0.334 103 Y C -1.784 174.017 175.900 -0.166 0.000 1.155 103 Y CA -1.666 56.345 58.100 -0.148 0.000 1.046 103 Y CB 0.784 39.161 38.460 -0.139 0.000 1.316 103 Y HN -0.237 nan 8.280 nan 0.000 0.457 104 L N 2.811 123.958 121.223 -0.126 0.000 2.334 104 L HA 0.390 4.749 4.340 0.031 0.000 0.275 104 L C 0.415 177.232 176.870 -0.088 0.000 1.036 104 L CA -0.662 54.060 54.840 -0.197 0.000 0.807 104 L CB 1.359 43.313 42.059 -0.174 0.000 1.231 104 L HN 0.819 nan 8.230 nan 0.000 0.438 105 D N 1.308 121.530 120.400 -0.297 0.000 2.183 105 D HA 0.017 4.676 4.640 0.031 0.000 0.203 105 D C -0.043 176.004 176.300 -0.420 0.000 0.969 105 D CA 1.367 55.064 54.000 -0.504 0.000 0.842 105 D CB 0.643 40.623 40.800 -1.367 0.000 0.957 105 D HN 0.091 nan 8.370 nan 0.000 0.484 106 L N -0.213 120.858 121.223 -0.254 0.000 2.526 106 L HA 0.328 4.687 4.340 0.031 0.000 0.263 106 L C -2.104 174.816 176.870 0.082 0.000 0.943 106 L CA -0.890 53.934 54.840 -0.027 0.000 0.859 106 L CB 2.183 44.314 42.059 0.120 0.000 1.313 106 L HN -0.235 nan 8.230 nan 0.000 0.406 107 Y N 4.953 125.202 120.300 -0.085 0.000 2.361 107 Y HA 0.747 5.315 4.550 0.029 0.000 0.337 107 Y C -1.474 174.383 175.900 -0.070 0.000 0.965 107 Y CA -1.008 57.037 58.100 -0.092 0.000 1.091 107 Y CB 1.538 39.924 38.460 -0.125 0.000 1.182 107 Y HN 0.578 nan 8.280 nan 0.000 0.450 108 L N 6.435 127.460 121.223 -0.329 0.000 2.334 108 L HA 0.535 4.894 4.340 0.031 0.000 0.273 108 L C -0.351 176.293 176.870 -0.377 0.000 1.013 108 L CA -1.109 53.568 54.840 -0.271 0.000 0.816 108 L CB 2.000 43.941 42.059 -0.196 0.000 1.278 108 L HN 0.525 nan 8.230 nan 0.000 0.431 109 I N 1.689 122.136 120.570 -0.205 0.000 2.494 109 I HA -0.061 4.127 4.170 0.031 0.000 0.289 109 I C 1.314 177.438 176.117 0.012 0.000 1.106 109 I CA 0.220 61.455 61.300 -0.107 0.000 1.369 109 I CB 0.379 38.390 38.000 0.017 0.000 1.410 109 I HN 0.711 nan 8.210 nan 0.000 0.523 110 H N 5.843 124.878 119.070 -0.059 0.000 2.353 110 H HA -0.074 4.500 4.556 0.030 0.000 0.300 110 H C -0.329 174.861 175.328 -0.230 0.000 1.090 110 H CA 1.261 57.264 56.048 -0.075 0.000 1.327 110 H CB 0.423 30.260 29.762 0.125 0.000 1.383 110 H HN 0.535 nan 8.280 nan 0.000 0.508 111 W N -1.520 119.834 121.300 0.091 0.000 3.107 111 W HA 0.257 4.933 4.660 0.026 0.000 0.331 111 W C -1.835 174.659 176.519 -0.041 0.000 1.204 111 W CA -2.056 55.254 57.345 -0.058 0.000 1.184 111 W CB 1.262 30.489 29.460 -0.388 0.000 1.421 111 W HN -0.167 nan 8.180 nan 0.000 0.544 112 P HA -0.057 nan 4.420 nan 0.000 0.233 112 P C 0.367 177.557 177.300 -0.183 0.000 1.167 112 P CA 0.807 63.671 63.100 -0.393 0.000 0.770 112 P CB 0.162 31.228 31.700 -1.057 0.000 0.837 113 S N -0.255 115.226 115.700 -0.366 0.000 2.489 113 S HA 0.548 5.036 4.470 0.031 0.000 0.277 113 S C 0.663 174.734 174.600 -0.882 0.000 1.230 113 S CA -0.647 57.128 58.200 -0.709 0.000 1.053 113 S CB 1.078 63.591 63.200 -1.146 0.000 0.955 113 S HN 0.118 nan 8.310 nan 0.000 0.488 114 G N 2.435 110.934 108.800 -0.501 0.000 2.372 114 G HA2 0.553 4.532 3.960 0.031 0.000 0.283 114 G HA3 0.553 4.532 3.960 0.031 0.000 0.283 114 G C -0.847 174.031 174.900 -0.036 0.000 1.177 114 G CA -0.515 44.228 45.100 -0.595 0.000 0.842 114 G HN 0.546 nan 8.290 nan 0.000 0.503 115 F N 0.202 119.946 119.950 -0.344 0.000 2.523 115 F HA 0.476 5.018 4.527 0.025 0.000 0.329 115 F C 0.786 176.504 175.800 -0.137 0.000 1.061 115 F CA -2.088 55.796 58.000 -0.194 0.000 0.967 115 F CB 1.748 40.593 39.000 -0.257 0.000 1.218 115 F HN 0.375 nan 8.300 nan 0.000 0.480 116 K N 4.103 124.569 120.400 0.110 0.000 2.491 116 K HA 0.037 4.376 4.320 0.031 0.000 0.279 116 K C -2.473 174.140 176.600 0.022 0.000 1.026 116 K CA -0.919 55.392 56.287 0.040 0.000 1.070 116 K CB 0.137 32.645 32.500 0.014 0.000 0.887 116 K HN 0.184 nan 8.250 nan 0.000 0.481 117 P HA 0.202 nan 4.420 nan 0.000 0.272 117 P C -0.161 177.130 177.300 -0.016 0.000 1.223 117 P CA -0.071 63.007 63.100 -0.038 0.000 0.784 117 P CB 1.131 32.821 31.700 -0.017 0.000 0.923 118 G N -0.811 107.971 108.800 -0.030 0.000 2.369 118 G HA2 0.316 4.295 3.960 0.031 0.000 0.293 118 G HA3 0.316 4.295 3.960 0.031 0.000 0.293 118 G C 0.502 175.406 174.900 0.007 0.000 1.301 118 G CA 0.048 45.150 45.100 0.002 0.000 0.913 118 G HN 0.404 nan 8.290 nan 0.000 0.540 119 K N -0.679 119.725 120.400 0.006 0.000 2.155 119 K HA 0.470 4.809 4.320 0.031 0.000 0.203 119 K C 1.133 177.672 176.600 -0.101 0.000 1.052 119 K CA 2.071 58.346 56.287 -0.021 0.000 0.948 119 K CB -0.333 32.151 32.500 -0.027 0.000 0.728 119 K HN 0.832 nan 8.250 nan 0.000 0.448 120 E N -0.118 120.056 120.200 -0.042 0.000 2.316 120 E HA 0.335 4.704 4.350 0.031 0.000 0.275 120 E C 0.564 177.236 176.600 0.120 0.000 1.029 120 E CA -0.504 55.879 56.400 -0.027 0.000 0.871 120 E CB 0.548 30.278 29.700 0.050 0.000 1.022 120 E HN 0.396 nan 8.360 nan 0.000 0.418 121 F N 1.076 121.103 119.950 0.129 0.000 2.293 121 F HA 0.162 4.706 4.527 0.028 0.000 0.300 121 F C 0.949 176.789 175.800 0.065 0.000 1.086 121 F CA 0.431 58.488 58.000 0.095 0.000 1.375 121 F CB 0.002 38.875 39.000 -0.212 0.000 1.045 121 F HN 0.455 nan 8.300 nan 0.000 0.516 122 F N 1.562 121.769 119.950 0.428 0.000 2.550 122 F HA 0.337 4.885 4.527 0.035 0.000 0.348 122 F C -2.291 173.532 175.800 0.039 0.000 1.219 122 F CA -2.649 55.489 58.000 0.230 0.000 1.203 122 F CB 0.158 39.260 39.000 0.171 0.000 1.436 122 F HN -0.273 nan 8.300 nan 0.000 0.541 123 P HA 0.185 nan 4.420 nan 0.000 0.271 123 P C -0.651 176.621 177.300 -0.048 0.000 1.233 123 P CA 0.262 63.374 63.100 0.019 0.000 0.764 123 P CB 1.384 33.085 31.700 0.003 0.000 0.825 124 L N 2.892 124.105 121.223 -0.018 0.000 2.333 124 L HA 0.396 4.755 4.340 0.031 0.000 0.269 124 L C 0.921 177.771 176.870 -0.035 0.000 1.010 124 L CA -1.077 53.739 54.840 -0.040 0.000 0.818 124 L CB 1.616 43.664 42.059 -0.019 0.000 1.306 124 L HN 0.357 nan 8.230 nan 0.000 0.430 125 D N -0.347 120.027 120.400 -0.044 0.000 2.447 125 D HA 0.037 4.696 4.640 0.031 0.000 0.265 125 D C 0.546 176.830 176.300 -0.026 0.000 1.250 125 D CA -0.376 53.603 54.000 -0.034 0.000 1.046 125 D CB 0.570 41.346 40.800 -0.040 0.000 1.095 125 D HN 0.510 nan 8.370 nan 0.000 0.555 126 E N -0.962 119.225 120.200 -0.022 0.000 2.338 126 E HA -0.050 4.319 4.350 0.031 0.000 0.197 126 E C 0.808 177.397 176.600 -0.019 0.000 1.007 126 E CA 0.658 57.048 56.400 -0.017 0.000 0.849 126 E CB -0.051 29.640 29.700 -0.014 0.000 0.774 126 E HN 0.300 nan 8.360 nan 0.000 0.506 127 S N -0.670 115.015 115.700 -0.024 0.000 2.572 127 S HA 0.236 4.725 4.470 0.031 0.000 0.228 127 S C 1.128 175.709 174.600 -0.031 0.000 0.963 127 S CA 0.365 58.549 58.200 -0.026 0.000 0.939 127 S CB 1.127 64.310 63.200 -0.027 0.000 0.804 127 S HN 0.467 nan 8.310 nan 0.000 0.480 128 G N 2.378 111.158 108.800 -0.033 0.000 2.176 128 G HA2 -0.219 3.760 3.960 0.031 0.000 0.253 128 G HA3 -0.219 3.760 3.960 0.031 0.000 0.253 128 G C -0.243 174.624 174.900 -0.055 0.000 0.979 128 G CA -0.510 44.566 45.100 -0.039 0.000 0.641 128 G HN 0.478 nan 8.290 nan 0.000 0.530 129 N N 0.222 118.886 118.700 -0.061 0.000 2.529 129 N HA 0.372 5.131 4.740 0.031 0.000 0.278 129 N C 0.417 175.864 175.510 -0.104 0.000 1.146 129 N CA -0.140 52.863 53.050 -0.079 0.000 0.980 129 N CB 2.291 40.735 38.487 -0.072 0.000 1.124 129 N HN 0.176 nan 8.380 nan 0.000 0.458 130 V N 2.302 122.127 119.914 -0.149 0.000 2.763 130 V HA -0.008 4.131 4.120 0.031 0.000 0.306 130 V C -0.085 175.884 176.094 -0.207 0.000 1.059 130 V CA -0.141 62.003 62.300 -0.259 0.000 1.138 130 V CB 0.853 32.384 31.823 -0.486 0.000 0.940 130 V HN 0.308 nan 8.190 nan 0.000 0.489 131 V N 9.774 129.562 119.914 -0.211 0.000 2.368 131 V HA 0.323 4.461 4.120 0.031 0.000 0.266 131 V C -1.992 174.048 176.094 -0.089 0.000 1.045 131 V CA -1.381 60.846 62.300 -0.122 0.000 0.899 131 V CB 0.983 32.759 31.823 -0.078 0.000 1.006 131 V HN 0.851 nan 8.190 nan 0.000 0.470 132 P HA 0.280 nan 4.420 nan 0.000 0.274 132 P C -0.348 176.972 177.300 0.034 0.000 1.256 132 P CA -0.270 62.850 63.100 0.032 0.000 0.795 132 P CB 0.723 32.282 31.700 -0.236 0.000 1.038 133 S N -0.961 114.792 115.700 0.088 0.000 2.681 133 S HA 0.418 4.907 4.470 0.031 0.000 0.299 133 S C -0.161 174.453 174.600 0.024 0.000 1.113 133 S CA -0.692 57.532 58.200 0.040 0.000 1.013 133 S CB 0.691 63.916 63.200 0.043 0.000 1.076 133 S HN 0.480 nan 8.310 nan 0.000 0.534 134 D N 0.986 121.395 120.400 0.016 0.000 2.845 134 D HA 0.204 4.863 4.640 0.031 0.000 0.235 134 D C 0.239 176.562 176.300 0.040 0.000 1.158 134 D CA -0.377 53.631 54.000 0.013 0.000 0.990 134 D CB -0.761 40.041 40.800 0.003 0.000 1.094 134 D HN 0.591 nan 8.370 nan 0.000 0.486 135 T N -1.192 113.400 114.554 0.064 0.000 2.932 135 T HA 0.657 5.025 4.350 0.031 0.000 0.289 135 T C -0.235 174.528 174.700 0.105 0.000 1.039 135 T CA -1.101 61.057 62.100 0.097 0.000 1.024 135 T CB 1.691 70.646 68.868 0.146 0.000 1.090 135 T HN 0.380 nan 8.240 nan 0.000 0.496 136 N N -0.077 118.687 118.700 0.108 0.000 2.321 136 N HA 0.476 5.235 4.740 0.031 0.000 0.290 136 N C 0.499 176.079 175.510 0.117 0.000 1.212 136 N CA -1.160 51.947 53.050 0.095 0.000 0.767 136 N CB 1.033 39.558 38.487 0.063 0.000 1.494 136 N HN 0.476 nan 8.380 nan 0.000 0.479 137 I N 0.235 120.868 120.570 0.104 0.000 2.163 137 I HA -0.271 3.917 4.170 0.031 0.000 0.243 137 I C 1.684 177.910 176.117 0.183 0.000 1.085 137 I CA 1.285 62.672 61.300 0.146 0.000 1.347 137 I CB -0.234 37.828 38.000 0.103 0.000 1.044 137 I HN 0.556 nan 8.210 nan 0.000 0.408 138 L N -0.060 121.247 121.223 0.140 0.000 2.093 138 L HA -0.203 4.155 4.340 0.031 0.000 0.208 138 L C 2.052 179.029 176.870 0.179 0.000 1.085 138 L CA 1.108 56.049 54.840 0.168 0.000 0.755 138 L CB -0.665 41.458 42.059 0.106 0.000 0.904 138 L HN 0.263 nan 8.230 nan 0.000 0.435 139 D N -0.636 119.839 120.400 0.126 0.000 2.144 139 D HA -0.125 4.534 4.640 0.031 0.000 0.200 139 D C 2.171 178.528 176.300 0.095 0.000 0.978 139 D CA 1.358 55.419 54.000 0.100 0.000 0.833 139 D CB -0.116 40.730 40.800 0.077 0.000 0.961 139 D HN 0.209 nan 8.370 nan 0.000 0.470 140 T N 0.237 114.852 114.554 0.102 0.000 2.777 140 T HA -0.152 4.216 4.350 0.031 0.000 0.266 140 T C 1.641 176.383 174.700 0.070 0.000 1.040 140 T CA 0.613 62.736 62.100 0.039 0.000 1.141 140 T CB -0.230 68.597 68.868 -0.069 0.000 0.868 140 T HN 0.366 nan 8.240 nan 0.000 0.444 141 W N 1.959 123.252 121.300 -0.013 0.000 2.355 141 W HA -0.152 4.519 4.660 0.019 0.000 0.309 141 W C 2.529 179.059 176.519 0.017 0.000 1.206 141 W CA 1.224 58.567 57.345 -0.003 0.000 1.284 141 W CB -0.412 29.060 29.460 0.020 0.000 1.145 141 W HN 0.297 nan 8.180 nan 0.000 0.502 142 A N 0.905 123.769 122.820 0.074 0.000 1.940 142 A HA -0.128 4.211 4.320 0.031 0.000 0.219 142 A C 2.124 179.652 177.584 -0.094 0.000 1.176 142 A CA 2.636 54.666 52.037 -0.012 0.000 0.631 142 A CB -1.272 17.765 19.000 0.061 0.000 0.814 142 A HN 0.328 nan 8.150 nan 0.000 0.446 143 A N -0.867 121.909 122.820 -0.074 0.000 1.933 143 A HA -0.105 4.234 4.320 0.031 0.000 0.218 143 A C 2.172 179.664 177.584 -0.154 0.000 1.175 143 A CA 1.855 53.843 52.037 -0.081 0.000 0.628 143 A CB -0.464 18.516 19.000 -0.034 0.000 0.814 143 A HN 0.440 nan 8.150 nan 0.000 0.444 144 M N -0.325 119.116 119.600 -0.265 0.000 2.117 144 M HA -0.150 4.349 4.480 0.031 0.000 0.262 144 M C 1.882 177.914 176.300 -0.446 0.000 1.065 144 M CA 1.474 56.550 55.300 -0.373 0.000 1.114 144 M CB -1.458 30.776 32.600 -0.610 0.000 1.361 144 M HN 0.536 nan 8.290 nan 0.000 0.408 145 E N 0.057 119.951 120.200 -0.510 0.000 2.118 145 E HA -0.197 4.172 4.350 0.031 0.000 0.195 145 E C 1.913 178.419 176.600 -0.156 0.000 0.992 145 E CA 0.907 57.129 56.400 -0.297 0.000 0.804 145 E CB -0.077 29.564 29.700 -0.099 0.000 0.741 145 E HN 0.483 nan 8.360 nan 0.000 0.458 146 E N 0.615 120.741 120.200 -0.123 0.000 2.160 146 E HA -0.183 4.185 4.350 0.031 0.000 0.195 146 E C 2.240 178.772 176.600 -0.113 0.000 0.991 146 E CA 0.745 57.097 56.400 -0.079 0.000 0.810 146 E CB -0.141 29.522 29.700 -0.061 0.000 0.742 146 E HN 0.374 nan 8.360 nan 0.000 0.466 147 L N 0.398 121.525 121.223 -0.160 0.000 2.083 147 L HA -0.152 4.207 4.340 0.031 0.000 0.209 147 L C 2.527 179.275 176.870 -0.204 0.000 1.083 147 L CA 0.651 55.387 54.840 -0.172 0.000 0.752 147 L CB -0.542 41.410 42.059 -0.178 0.000 0.899 147 L HN -0.020 nan 8.230 nan 0.000 0.433 148 V N -0.478 119.259 119.914 -0.294 0.000 2.307 148 V HA -0.255 3.883 4.120 0.031 0.000 0.245 148 V C 2.037 178.005 176.094 -0.209 0.000 1.045 148 V CA 1.792 63.870 62.300 -0.370 0.000 1.024 148 V CB -0.524 30.796 31.823 -0.839 0.000 0.651 148 V HN 0.397 nan 8.190 nan 0.000 0.449 149 D N 0.080 120.413 120.400 -0.111 0.000 2.218 149 D HA -0.137 4.521 4.640 0.031 0.000 0.204 149 D C 2.006 178.283 176.300 -0.038 0.000 0.976 149 D CA 1.080 55.078 54.000 -0.004 0.000 0.853 149 D CB -0.078 40.750 40.800 0.048 0.000 0.939 149 D HN 0.589 nan 8.370 nan 0.000 0.481 150 E N -0.826 119.332 120.200 -0.070 0.000 2.474 150 E HA 0.238 4.607 4.350 0.031 0.000 0.195 150 E C 1.146 177.699 176.600 -0.078 0.000 1.039 150 E CA 0.251 56.611 56.400 -0.066 0.000 0.881 150 E CB 0.632 30.290 29.700 -0.070 0.000 0.970 150 E HN 0.206 nan 8.360 nan 0.000 0.486 151 G N 1.321 110.062 108.800 -0.099 0.000 2.143 151 G HA2 -0.307 3.672 3.960 0.031 0.000 0.249 151 G HA3 -0.307 3.672 3.960 0.031 0.000 0.249 151 G C 0.834 175.676 174.900 -0.096 0.000 0.981 151 G CA 0.374 45.411 45.100 -0.106 0.000 0.665 151 G HN 0.273 nan 8.290 nan 0.000 0.528 152 L N -0.390 120.767 121.223 -0.111 0.000 2.341 152 L HA 0.347 4.705 4.340 0.031 0.000 0.214 152 L C 1.364 178.166 176.870 -0.112 0.000 1.115 152 L CA 1.151 55.925 54.840 -0.111 0.000 0.820 152 L CB 0.028 41.989 42.059 -0.163 0.000 0.944 152 L HN 0.554 nan 8.230 nan 0.000 0.452 153 V N -4.703 115.129 119.914 -0.137 0.000 2.841 153 V HA 0.342 4.480 4.120 0.031 0.000 0.310 153 V C 0.247 176.259 176.094 -0.137 0.000 1.090 153 V CA -0.949 61.277 62.300 -0.122 0.000 0.930 153 V CB 2.139 33.867 31.823 -0.159 0.000 1.014 153 V HN 0.025 nan 8.190 nan 0.000 0.425 154 K N 2.244 122.584 120.400 -0.100 0.000 2.314 154 K HA 0.620 4.959 4.320 0.031 0.000 0.198 154 K C 0.576 177.101 176.600 -0.125 0.000 1.045 154 K CA 1.227 57.437 56.287 -0.128 0.000 0.988 154 K CB 0.708 33.144 32.500 -0.106 0.000 0.783 154 K HN 1.057 nan 8.250 nan 0.000 0.484 155 A N 1.300 124.057 122.820 -0.104 0.000 2.594 155 A HA 0.605 4.943 4.320 0.031 0.000 0.295 155 A C -1.149 176.404 177.584 -0.052 0.000 1.071 155 A CA -0.953 51.047 52.037 -0.062 0.000 0.685 155 A CB 1.085 20.111 19.000 0.042 0.000 1.285 155 A HN 0.218 nan 8.150 nan 0.000 0.405 156 I N -0.924 119.623 120.570 -0.039 0.000 2.740 156 I HA 1.008 5.197 4.170 0.031 0.000 0.303 156 I C 0.194 176.428 176.117 0.195 0.000 1.044 156 I CA -0.800 60.494 61.300 -0.010 0.000 1.064 156 I CB 2.296 40.122 38.000 -0.291 0.000 1.249 156 I HN 0.951 nan 8.210 nan 0.000 0.433 157 G N 3.672 112.589 108.800 0.195 0.000 2.706 157 G HA2 0.690 4.668 3.960 0.031 0.000 0.307 157 G HA3 0.690 4.668 3.960 0.031 0.000 0.307 157 G C -1.257 173.664 174.900 0.034 0.000 1.307 157 G CA -0.793 44.410 45.100 0.171 0.000 0.790 157 G HN 0.967 nan 8.290 nan 0.000 0.503 158 I N -2.784 117.668 120.570 -0.198 0.000 3.145 158 I HA 0.901 5.089 4.170 0.031 0.000 0.313 158 I C -1.026 174.924 176.117 -0.279 0.000 1.122 158 I CA -1.080 59.930 61.300 -0.482 0.000 0.987 158 I CB 2.103 39.341 38.000 -1.270 0.000 1.236 158 I HN 0.655 nan 8.210 nan 0.000 0.453 159 S N 2.052 117.640 115.700 -0.187 0.000 2.546 159 S HA 0.426 4.914 4.470 0.031 0.000 0.272 159 S C -0.335 174.289 174.600 0.040 0.000 1.140 159 S CA -0.460 57.708 58.200 -0.055 0.000 0.920 159 S CB 0.842 63.970 63.200 -0.120 0.000 1.083 159 S HN 0.918 nan 8.310 nan 0.000 0.476 160 N N 1.266 119.983 118.700 0.028 0.000 2.747 160 N HA -0.149 4.610 4.740 0.031 0.000 0.249 160 N C -1.216 174.388 175.510 0.156 0.000 1.107 160 N CA 0.856 53.918 53.050 0.021 0.000 0.707 160 N CB -1.430 36.745 38.487 -0.519 0.000 1.054 160 N HN 0.445 nan 8.380 nan 0.000 0.555 161 F N 1.768 121.681 119.950 -0.062 0.000 2.404 161 F HA 0.267 4.811 4.527 0.027 0.000 0.345 161 F C 1.404 177.191 175.800 -0.022 0.000 1.110 161 F CA -1.294 56.666 58.000 -0.066 0.000 1.130 161 F CB 0.692 39.648 39.000 -0.073 0.000 1.129 161 F HN 0.078 nan 8.300 nan 0.000 0.500 162 N N 1.943 120.668 118.700 0.043 0.000 2.347 162 N HA -0.017 4.741 4.740 0.031 0.000 0.253 162 N C 1.222 176.693 175.510 -0.066 0.000 1.274 162 N CA -0.035 53.025 53.050 0.017 0.000 0.941 162 N CB -0.008 38.452 38.487 -0.046 0.000 1.200 162 N HN 0.669 nan 8.380 nan 0.000 0.514 163 H N -0.259 118.606 119.070 -0.343 0.000 2.423 163 H HA -0.012 4.565 4.556 0.034 0.000 0.297 163 H C 1.343 176.361 175.328 -0.516 0.000 1.075 163 H CA 1.203 56.846 56.048 -0.676 0.000 1.342 163 H CB -0.328 28.734 29.762 -1.166 0.000 1.395 163 H HN 0.511 nan 8.280 nan 0.000 0.530 164 L N 0.466 121.126 121.223 -0.938 0.000 2.141 164 L HA -0.144 4.214 4.340 0.031 0.000 0.209 164 L C 2.868 179.557 176.870 -0.302 0.000 1.094 164 L CA 1.202 55.653 54.840 -0.648 0.000 0.763 164 L CB -0.372 41.358 42.059 -0.549 0.000 0.908 164 L HN 0.275 nan 8.230 nan 0.000 0.437 165 Q N -0.598 119.073 119.800 -0.216 0.000 2.123 165 Q HA -0.131 4.227 4.340 0.031 0.000 0.199 165 Q C 2.379 178.439 176.000 0.099 0.000 0.966 165 Q CA 1.169 56.919 55.803 -0.089 0.000 0.845 165 Q CB -0.066 28.534 28.738 -0.230 0.000 0.907 165 Q HN 0.336 nan 8.270 nan 0.000 0.439 166 V N 0.976 120.957 119.914 0.111 0.000 2.295 166 V HA -0.252 3.886 4.120 0.031 0.000 0.246 166 V C 2.034 178.155 176.094 0.046 0.000 1.049 166 V CA 1.985 64.347 62.300 0.103 0.000 1.024 166 V CB -0.457 31.500 31.823 0.224 0.000 0.648 166 V HN 0.281 nan 8.190 nan 0.000 0.447 167 E N 0.025 120.246 120.200 0.036 0.000 2.153 167 E HA -0.188 4.181 4.350 0.031 0.000 0.194 167 E C 2.142 178.730 176.600 -0.021 0.000 0.988 167 E CA 1.428 57.855 56.400 0.045 0.000 0.811 167 E CB -0.345 29.360 29.700 0.008 0.000 0.746 167 E HN 0.601 nan 8.360 nan 0.000 0.466 168 M N -0.625 118.946 119.600 -0.048 0.000 2.108 168 M HA -0.147 4.351 4.480 0.031 0.000 0.261 168 M C 2.109 178.374 176.300 -0.058 0.000 1.066 168 M CA 1.349 56.623 55.300 -0.043 0.000 1.107 168 M CB -0.390 32.187 32.600 -0.038 0.000 1.356 168 M HN 0.108 nan 8.290 nan 0.000 0.406 169 I N 0.482 120.982 120.570 -0.116 0.000 2.202 169 I HA -0.252 3.937 4.170 0.031 0.000 0.242 169 I C 2.335 178.336 176.117 -0.193 0.000 1.091 169 I CA 1.147 62.290 61.300 -0.261 0.000 1.368 169 I CB -0.388 37.249 38.000 -0.605 0.000 1.058 169 I HN 0.269 nan 8.210 nan 0.000 0.410 170 L N 0.579 121.721 121.223 -0.135 0.000 2.127 170 L HA -0.202 4.157 4.340 0.031 0.000 0.211 170 L C 1.578 178.428 176.870 -0.034 0.000 1.089 170 L CA 1.196 55.992 54.840 -0.074 0.000 0.757 170 L CB -0.665 41.377 42.059 -0.029 0.000 0.899 170 L HN 0.348 nan 8.230 nan 0.000 0.434 171 N N 0.007 118.693 118.700 -0.025 0.000 2.336 171 N HA -0.016 4.742 4.740 0.031 0.000 0.189 171 N C 0.465 175.974 175.510 -0.002 0.000 1.113 171 N CA 0.250 53.296 53.050 -0.007 0.000 0.858 171 N CB 0.043 38.528 38.487 -0.003 0.000 0.970 171 N HN 0.238 nan 8.380 nan 0.000 0.471 172 K N 2.513 122.912 120.400 -0.002 0.000 2.436 172 K HA 0.070 4.409 4.320 0.031 0.000 0.282 172 K C -2.417 174.200 176.600 0.029 0.000 1.044 172 K CA -1.152 55.149 56.287 0.022 0.000 1.028 172 K CB 0.458 32.986 32.500 0.047 0.000 0.919 172 K HN -0.099 nan 8.250 nan 0.000 0.474 173 P HA 0.066 nan 4.420 nan 0.000 0.267 173 P C 0.155 177.474 177.300 0.031 0.000 1.205 173 P CA 0.348 63.462 63.100 0.022 0.000 0.765 173 P CB 0.914 32.625 31.700 0.018 0.000 0.828 174 G N 1.751 110.565 108.800 0.024 0.000 2.143 174 G HA2 -0.272 3.706 3.960 0.031 0.000 0.248 174 G HA3 -0.272 3.706 3.960 0.031 0.000 0.248 174 G C -0.028 174.896 174.900 0.041 0.000 0.991 174 G CA -0.265 44.849 45.100 0.024 0.000 0.689 174 G HN 0.606 nan 8.290 nan 0.000 0.522 175 L N -0.026 121.232 121.223 0.058 0.000 2.615 175 L HA 0.333 4.691 4.340 0.031 0.000 0.284 175 L C 1.463 178.361 176.870 0.047 0.000 1.237 175 L CA 1.499 56.402 54.840 0.105 0.000 0.905 175 L CB 0.388 42.500 42.059 0.088 0.000 1.149 175 L HN 0.284 nan 8.230 nan 0.000 0.499 176 K N 3.826 124.262 120.400 0.059 0.000 2.287 176 K HA 0.140 4.479 4.320 0.031 0.000 0.199 176 K C -0.726 175.618 176.600 -0.426 0.000 1.061 176 K CA 0.514 56.696 56.287 -0.175 0.000 0.976 176 K CB 0.354 32.755 32.500 -0.163 0.000 0.898 176 K HN 0.465 nan 8.250 nan 0.000 0.492 177 Y N 1.269 121.677 120.300 0.179 0.000 2.373 177 Y HA 0.301 4.868 4.550 0.028 0.000 0.336 177 Y C -0.437 175.684 175.900 0.369 0.000 0.979 177 Y CA -1.093 57.129 58.100 0.203 0.000 1.080 177 Y CB 1.536 40.069 38.460 0.121 0.000 1.190 177 Y HN -0.304 nan 8.280 nan 0.000 0.446 178 K N 4.537 125.139 120.400 0.337 0.000 2.237 178 K HA 0.265 4.604 4.320 0.031 0.000 0.270 178 K C -2.517 174.258 176.600 0.291 0.000 1.015 178 K CA -1.678 54.736 56.287 0.211 0.000 0.949 178 K CB 0.407 32.958 32.500 0.084 0.000 0.976 178 K HN 0.283 nan 8.250 nan 0.000 0.472 179 P HA -0.061 nan 4.420 nan 0.000 0.264 179 P C -0.480 176.874 177.300 0.090 0.000 1.193 179 P CA 0.264 63.428 63.100 0.107 0.000 0.763 179 P CB 0.977 32.519 31.700 -0.264 0.000 0.810 180 A N 3.524 126.422 122.820 0.131 0.000 1.975 180 A HA 0.147 4.485 4.320 0.031 0.000 0.215 180 A C 0.723 178.334 177.584 0.045 0.000 1.170 180 A CA 1.264 53.353 52.037 0.087 0.000 0.656 180 A CB 0.004 19.069 19.000 0.110 0.000 0.821 180 A HN 0.429 nan 8.150 nan 0.000 0.449 181 V N -0.012 119.923 119.914 0.036 0.000 2.925 181 V HA 0.312 4.451 4.120 0.031 0.000 0.311 181 V C -0.938 175.142 176.094 -0.024 0.000 1.104 181 V CA -0.923 61.387 62.300 0.016 0.000 0.954 181 V CB 1.949 33.799 31.823 0.045 0.000 1.022 181 V HN 0.507 nan 8.190 nan 0.000 0.427 182 N N 2.656 121.345 118.700 -0.019 0.000 2.442 182 N HA 0.362 5.121 4.740 0.031 0.000 0.274 182 N C -0.887 174.629 175.510 0.009 0.000 1.002 182 N CA -0.456 52.576 53.050 -0.031 0.000 0.910 182 N CB 1.614 40.098 38.487 -0.005 0.000 1.244 182 N HN 0.802 nan 8.380 nan 0.000 0.492 183 Q N 5.648 125.462 119.800 0.022 0.000 2.331 183 Q HA 0.402 4.760 4.340 0.031 0.000 0.257 183 Q C -0.775 175.289 176.000 0.106 0.000 0.957 183 Q CA -0.523 55.332 55.803 0.088 0.000 0.923 183 Q CB 0.696 29.506 28.738 0.120 0.000 1.212 183 Q HN 0.672 nan 8.270 nan 0.000 0.443 184 I N -0.188 120.376 120.570 -0.010 0.000 2.969 184 I HA 0.545 4.734 4.170 0.031 0.000 0.307 184 I C -0.680 174.960 176.117 -0.794 0.000 1.149 184 I CA -1.219 59.929 61.300 -0.253 0.000 1.008 184 I CB 2.099 40.023 38.000 -0.126 0.000 1.232 184 I HN 0.536 nan 8.210 nan 0.000 0.435 185 E N 2.745 122.178 120.200 -1.278 0.000 2.376 185 E HA 0.279 4.648 4.350 0.031 0.000 0.266 185 E C -1.478 174.820 176.600 -0.504 0.000 1.009 185 E CA -0.128 55.605 56.400 -1.111 0.000 0.902 185 E CB 0.970 30.287 29.700 -0.638 0.000 0.972 185 E HN 0.734 nan 8.360 nan 0.000 0.439 186 C N 5.460 124.569 119.300 -0.317 0.000 2.931 186 C HA 0.602 5.080 4.460 0.031 0.000 0.370 186 C C -1.788 173.130 174.990 -0.120 0.000 1.071 186 C CA -0.353 58.494 59.018 -0.285 0.000 1.266 186 C CB 0.136 27.764 27.740 -0.187 0.000 1.691 186 C HN 1.066 nan 8.230 nan 0.000 0.511 187 H N 2.221 121.366 119.070 0.125 0.000 2.876 187 H HA 0.449 5.024 4.556 0.031 0.000 0.284 187 H C -2.980 172.504 175.328 0.260 0.000 1.445 187 H CA -1.133 55.037 56.048 0.204 0.000 1.141 187 H CB -0.136 29.711 29.762 0.142 0.000 1.816 187 H HN 0.089 nan 8.280 nan 0.000 0.511 188 P HA -0.129 nan 4.420 nan 0.000 0.221 188 P C 0.277 177.829 177.300 0.420 0.000 1.145 188 P CA 1.424 64.671 63.100 0.245 0.000 0.795 188 P CB -0.014 31.668 31.700 -0.031 0.000 0.775 189 Y N -2.017 118.631 120.300 0.580 0.000 2.466 189 Y HA 0.360 4.928 4.550 0.031 0.000 0.272 189 Y C 1.003 177.135 175.900 0.387 0.000 1.169 189 Y CA -0.592 57.796 58.100 0.480 0.000 1.285 189 Y CB -0.184 38.583 38.460 0.511 0.000 1.078 189 Y HN -0.132 nan 8.280 nan 0.000 0.523 190 L N 0.388 121.758 121.223 0.245 0.000 2.457 190 L HA 0.272 4.631 4.340 0.031 0.000 0.259 190 L C 0.852 177.649 176.870 -0.122 0.000 1.377 190 L CA 0.085 54.901 54.840 -0.041 0.000 0.887 190 L CB 0.266 42.179 42.059 -0.243 0.000 1.085 190 L HN 0.064 nan 8.230 nan 0.000 0.509 191 T N -2.149 112.419 114.554 0.024 0.000 3.088 191 T HA 0.026 4.395 4.350 0.031 0.000 0.259 191 T C 0.670 175.344 174.700 -0.042 0.000 1.122 191 T CA 0.426 62.545 62.100 0.032 0.000 1.095 191 T CB -0.118 68.821 68.868 0.117 0.000 0.930 191 T HN 0.531 nan 8.240 nan 0.000 0.508 192 Q N 0.420 120.188 119.800 -0.054 0.000 2.475 192 Q HA -0.221 4.138 4.340 0.031 0.000 0.280 192 Q C 0.657 176.613 176.000 -0.074 0.000 1.234 192 Q CA 0.992 56.756 55.803 -0.065 0.000 0.873 192 Q CB -1.948 26.737 28.738 -0.087 0.000 1.256 192 Q HN 0.779 nan 8.270 nan 0.000 0.475 193 E N 0.548 120.700 120.200 -0.081 0.000 2.077 193 E HA -0.174 4.195 4.350 0.031 0.000 0.193 193 E C 1.629 178.130 176.600 -0.165 0.000 0.989 193 E CA 1.321 57.659 56.400 -0.103 0.000 0.800 193 E CB 0.030 29.679 29.700 -0.086 0.000 0.746 193 E HN 0.411 nan 8.360 nan 0.000 0.452 194 K N 0.394 120.628 120.400 -0.278 0.000 2.057 194 K HA -0.118 4.221 4.320 0.031 0.000 0.206 194 K C 2.180 178.549 176.600 -0.385 0.000 1.050 194 K CA 0.673 56.616 56.287 -0.573 0.000 0.935 194 K CB -0.112 31.645 32.500 -1.238 0.000 0.715 194 K HN 0.009 nan 8.250 nan 0.000 0.439 195 L N 1.437 122.605 121.223 -0.092 0.000 2.109 195 L HA -0.058 4.301 4.340 0.031 0.000 0.207 195 L C 1.826 178.785 176.870 0.148 0.000 1.086 195 L CA 1.391 56.357 54.840 0.210 0.000 0.760 195 L CB -0.153 42.050 42.059 0.239 0.000 0.910 195 L HN 0.132 nan 8.230 nan 0.000 0.437 196 I N -0.748 119.838 120.570 0.027 0.000 2.226 196 I HA -0.281 3.907 4.170 0.031 0.000 0.245 196 I C 2.558 178.675 176.117 0.001 0.000 1.100 196 I CA 1.370 62.671 61.300 0.001 0.000 1.374 196 I CB -0.459 37.508 38.000 -0.056 0.000 1.057 196 I HN 0.454 nan 8.210 nan 0.000 0.413 197 Q N 0.665 120.450 119.800 -0.025 0.000 2.084 197 Q HA -0.275 4.084 4.340 0.031 0.000 0.202 197 Q C 2.262 178.274 176.000 0.019 0.000 0.978 197 Q CA 1.938 57.723 55.803 -0.030 0.000 0.844 197 Q CB -0.376 28.319 28.738 -0.071 0.000 0.898 197 Q HN 0.579 nan 8.270 nan 0.000 0.426 198 Y N 0.635 120.928 120.300 -0.011 0.000 2.070 198 Y HA -0.291 4.277 4.550 0.030 0.000 0.280 198 Y C 2.536 178.469 175.900 0.056 0.000 1.148 198 Y CA 2.170 60.312 58.100 0.071 0.000 1.125 198 Y CB -0.757 37.836 38.460 0.220 0.000 0.975 198 Y HN 0.237 nan 8.280 nan 0.000 0.492 199 C N 0.757 120.093 119.300 0.060 0.000 2.429 199 C HA -0.205 4.274 4.460 0.031 0.000 0.277 199 C C 2.628 177.548 174.990 -0.117 0.000 1.262 199 C CA 1.522 60.511 59.018 -0.047 0.000 1.733 199 C CB -1.205 26.582 27.740 0.079 0.000 2.010 199 C HN 0.651 nan 8.230 nan 0.000 0.483 200 Q N 0.844 120.600 119.800 -0.073 0.000 2.167 200 Q HA -0.147 4.212 4.340 0.031 0.000 0.202 200 Q C 2.373 178.314 176.000 -0.098 0.000 0.970 200 Q CA 1.815 57.573 55.803 -0.076 0.000 0.855 200 Q CB -0.278 28.424 28.738 -0.060 0.000 0.911 200 Q HN 0.859 nan 8.270 nan 0.000 0.438 201 S N 0.362 115.987 115.700 -0.125 0.000 2.447 201 S HA -0.052 4.437 4.470 0.031 0.000 0.233 201 S C 1.522 176.025 174.600 -0.163 0.000 1.006 201 S CA 0.679 58.802 58.200 -0.128 0.000 0.957 201 S CB 0.109 63.238 63.200 -0.119 0.000 0.773 201 S HN 0.082 nan 8.310 nan 0.000 0.507 202 K N 0.963 121.219 120.400 -0.241 0.000 2.417 202 K HA 0.310 4.649 4.320 0.031 0.000 0.196 202 K C 1.236 177.758 176.600 -0.131 0.000 1.023 202 K CA 0.458 56.611 56.287 -0.223 0.000 1.122 202 K CB -0.421 31.864 32.500 -0.359 0.000 0.850 202 K HN 0.578 nan 8.250 nan 0.000 0.521 203 G N 1.845 110.584 108.800 -0.101 0.000 2.176 203 G HA2 -0.257 3.722 3.960 0.031 0.000 0.252 203 G HA3 -0.257 3.722 3.960 0.031 0.000 0.252 203 G C -0.007 174.863 174.900 -0.049 0.000 1.024 203 G CA -0.021 45.042 45.100 -0.062 0.000 0.755 203 G HN 0.312 nan 8.290 nan 0.000 0.507 204 I N 0.550 121.083 120.570 -0.061 0.000 2.354 204 I HA 0.373 4.561 4.170 0.031 0.000 0.292 204 I C 0.770 176.869 176.117 -0.030 0.000 0.989 204 I CA -1.190 60.087 61.300 -0.038 0.000 1.188 204 I CB 1.838 39.812 38.000 -0.044 0.000 1.342 204 I HN -0.122 nan 8.210 nan 0.000 0.457 205 V N 7.268 127.171 119.914 -0.018 0.000 2.614 205 V HA 0.137 4.276 4.120 0.031 0.000 0.291 205 V C 0.252 176.339 176.094 -0.012 0.000 1.049 205 V CA -0.359 61.929 62.300 -0.021 0.000 1.038 205 V CB 1.513 33.323 31.823 -0.022 0.000 0.980 205 V HN 0.377 nan 8.190 nan 0.000 0.481 206 V N 4.251 124.154 119.914 -0.018 0.000 2.427 206 V HA 0.371 4.509 4.120 0.031 0.000 0.286 206 V C 0.313 176.405 176.094 -0.004 0.000 1.034 206 V CA -0.345 61.949 62.300 -0.010 0.000 0.893 206 V CB 1.900 33.709 31.823 -0.023 0.000 0.982 206 V HN 0.970 nan 8.190 nan 0.000 0.452 207 T N 4.402 118.971 114.554 0.026 0.000 2.767 207 T HA 0.586 4.955 4.350 0.031 0.000 0.284 207 T C 0.166 174.897 174.700 0.052 0.000 0.973 207 T CA -0.230 61.907 62.100 0.062 0.000 0.996 207 T CB 1.389 70.332 68.868 0.125 0.000 0.927 207 T HN 0.870 nan 8.240 nan 0.000 0.456 208 A N 4.008 126.850 122.820 0.037 0.000 2.302 208 A HA 0.587 4.926 4.320 0.031 0.000 0.295 208 A C -0.269 177.400 177.584 0.143 0.000 1.235 208 A CA -0.639 51.409 52.037 0.018 0.000 0.876 208 A CB -0.374 18.619 19.000 -0.011 0.000 1.133 208 A HN 0.817 nan 8.150 nan 0.000 0.533 209 Y N 1.060 121.424 120.300 0.106 0.000 2.458 209 Y HA 0.563 5.131 4.550 0.030 0.000 0.322 209 Y C 0.592 176.622 175.900 0.217 0.000 1.259 209 Y CA -1.421 56.775 58.100 0.159 0.000 1.302 209 Y CB 0.324 38.883 38.460 0.166 0.000 1.314 209 Y HN 0.754 nan 8.280 nan 0.000 0.509 210 S N 1.304 117.360 115.700 0.594 0.000 3.559 210 S HA -0.131 4.358 4.470 0.031 0.000 0.369 210 S C -1.752 173.067 174.600 0.365 0.000 0.987 210 S CA 0.675 59.160 58.200 0.474 0.000 1.187 210 S CB -1.347 62.208 63.200 0.593 0.000 0.914 210 S HN 0.854 nan 8.310 nan 0.000 0.480 211 P HA -0.008 nan 4.420 nan 0.000 0.223 211 P C 0.923 178.330 177.300 0.178 0.000 1.151 211 P CA 0.751 63.995 63.100 0.240 0.000 0.787 211 P CB -0.009 31.797 31.700 0.176 0.000 0.788 212 L N -1.658 119.643 121.223 0.130 0.000 2.628 212 L HA 0.362 4.720 4.340 0.031 0.000 0.229 212 L C 1.437 178.320 176.870 0.022 0.000 1.137 212 L CA 0.493 55.369 54.840 0.061 0.000 0.909 212 L CB -0.835 41.257 42.059 0.055 0.000 1.137 212 L HN 0.059 nan 8.230 nan 0.000 0.470 213 G N -0.109 108.705 108.800 0.023 0.000 2.136 213 G HA2 -0.338 3.641 3.960 0.031 0.000 0.242 213 G HA3 -0.338 3.641 3.960 0.031 0.000 0.242 213 G C 0.527 175.521 174.900 0.156 0.000 0.989 213 G CA 0.353 45.470 45.100 0.028 0.000 0.682 213 G HN 0.317 nan 8.290 nan 0.000 0.522 214 S N -0.232 115.542 115.700 0.123 0.000 3.447 214 S HA -0.158 4.331 4.470 0.031 0.000 0.371 214 S C 0.176 174.770 174.600 -0.009 0.000 0.951 214 S CA 1.122 59.358 58.200 0.059 0.000 1.269 214 S CB -0.269 63.022 63.200 0.152 0.000 0.919 214 S HN 0.688 nan 8.310 nan 0.000 0.516 215 P HA -0.091 nan 4.420 nan 0.000 0.222 215 P C 0.819 178.052 177.300 -0.112 0.000 1.147 215 P CA 1.453 64.535 63.100 -0.030 0.000 0.790 215 P CB -0.146 31.538 31.700 -0.026 0.000 0.780 216 D N -0.204 120.078 120.400 -0.197 0.000 2.328 216 D HA -0.055 4.604 4.640 0.031 0.000 0.221 216 D C 0.808 176.837 176.300 -0.451 0.000 1.072 216 D CA -0.223 53.606 54.000 -0.284 0.000 0.850 216 D CB -0.767 39.856 40.800 -0.294 0.000 0.922 216 D HN 0.269 nan 8.370 nan 0.000 0.516 217 R N 1.095 121.290 120.500 -0.508 0.000 2.640 217 R HA 0.087 4.446 4.340 0.031 0.000 0.270 217 R C -1.714 174.089 176.300 -0.829 0.000 1.024 217 R CA -0.723 54.877 56.100 -0.833 0.000 1.085 217 R CB -0.327 29.506 30.300 -0.778 0.000 0.963 217 R HN -0.106 nan 8.270 nan 0.000 0.426 218 P HA -0.033 nan 4.420 nan 0.000 0.245 218 P C -0.200 176.988 177.300 -0.186 0.000 1.212 218 P CA 0.542 63.397 63.100 -0.408 0.000 0.774 218 P CB -0.091 31.501 31.700 -0.181 0.000 0.999 219 W N -1.612 119.735 121.300 0.078 0.000 2.818 219 W HA 0.699 5.378 4.660 0.032 0.000 0.403 219 W C -0.063 176.515 176.519 0.098 0.000 0.991 219 W CA -1.273 56.120 57.345 0.079 0.000 1.925 219 W CB -1.120 28.390 29.460 0.084 0.000 1.166 219 W HN -0.161 nan 8.180 nan 0.000 0.605 220 A N 1.990 124.830 122.820 0.034 0.000 2.531 220 A HA 0.466 4.805 4.320 0.031 0.000 0.236 220 A C 0.112 177.790 177.584 0.156 0.000 1.062 220 A CA 0.026 52.146 52.037 0.138 0.000 0.760 220 A CB 0.251 19.269 19.000 0.031 0.000 0.995 220 A HN 0.118 nan 8.150 nan 0.000 0.501 221 K N 3.130 123.643 120.400 0.189 0.000 2.259 221 K HA 0.516 4.855 4.320 0.031 0.000 0.249 221 K C -2.213 174.444 176.600 0.097 0.000 0.942 221 K CA -1.167 55.203 56.287 0.138 0.000 0.816 221 K CB 1.551 34.144 32.500 0.154 0.000 1.155 221 K HN 0.687 nan 8.250 nan 0.000 0.428 222 P HA -0.225 nan 4.420 nan 0.000 0.222 222 P C 0.935 178.245 177.300 0.017 0.000 1.147 222 P CA 1.206 64.325 63.100 0.032 0.000 0.790 222 P CB 0.180 31.893 31.700 0.021 0.000 0.780 223 E N -0.451 119.766 120.200 0.029 0.000 2.274 223 E HA -0.074 4.295 4.350 0.031 0.000 0.194 223 E C 0.104 176.692 176.600 -0.019 0.000 0.996 223 E CA 0.197 56.602 56.400 0.009 0.000 0.840 223 E CB -0.599 29.120 29.700 0.032 0.000 0.772 223 E HN 0.157 nan 8.360 nan 0.000 0.491 224 D N 2.826 123.238 120.400 0.020 0.000 2.399 224 D HA 0.138 4.797 4.640 0.031 0.000 0.241 224 D C -2.100 174.060 176.300 -0.234 0.000 1.133 224 D CA -1.607 52.376 54.000 -0.028 0.000 0.890 224 D CB 0.503 41.421 40.800 0.197 0.000 1.201 224 D HN 0.030 nan 8.370 nan 0.000 0.432 225 P HA 0.028 nan 4.420 nan 0.000 0.266 225 P C -0.610 176.473 177.300 -0.362 0.000 1.193 225 P CA 0.022 62.756 63.100 -0.610 0.000 0.770 225 P CB 0.528 31.521 31.700 -1.177 0.000 0.836 226 S N 2.076 117.710 115.700 -0.110 0.000 2.653 226 S HA 0.277 4.765 4.470 0.031 0.000 0.272 226 S C 0.967 175.592 174.600 0.041 0.000 1.221 226 S CA -0.606 57.585 58.200 -0.016 0.000 1.149 226 S CB -0.393 62.788 63.200 -0.032 0.000 1.029 226 S HN 0.308 nan 8.310 nan 0.000 0.481 227 L N 4.086 125.304 121.223 -0.008 0.000 2.046 227 L HA -0.078 4.281 4.340 0.031 0.000 0.208 227 L C 1.978 178.797 176.870 -0.085 0.000 1.077 227 L CA 1.450 56.185 54.840 -0.175 0.000 0.747 227 L CB -0.254 41.610 42.059 -0.325 0.000 0.896 227 L HN 0.644 nan 8.230 nan 0.000 0.432 228 L N -0.805 120.389 121.223 -0.048 0.000 2.362 228 L HA -0.157 4.202 4.340 0.031 0.000 0.219 228 L C 1.740 178.595 176.870 -0.025 0.000 1.134 228 L CA 0.930 55.752 54.840 -0.030 0.000 0.807 228 L CB -0.201 41.847 42.059 -0.018 0.000 0.927 228 L HN 0.279 nan 8.230 nan 0.000 0.447 229 E N -1.302 118.884 120.200 -0.024 0.000 2.481 229 E HA -0.014 4.354 4.350 0.031 0.000 0.198 229 E C 0.077 176.659 176.600 -0.029 0.000 1.027 229 E CA -0.274 56.111 56.400 -0.025 0.000 0.900 229 E CB 0.316 30.000 29.700 -0.026 0.000 0.993 229 E HN 0.191 nan 8.360 nan 0.000 0.482 230 D N 2.207 122.591 120.400 -0.027 0.000 2.382 230 D HA -0.021 4.638 4.640 0.031 0.000 0.259 230 D C -1.371 174.899 176.300 -0.050 0.000 1.224 230 D CA -1.749 52.228 54.000 -0.039 0.000 0.894 230 D CB 1.214 41.999 40.800 -0.026 0.000 1.127 230 D HN -0.012 nan 8.370 nan 0.000 0.487 231 P HA -0.096 nan 4.420 nan 0.000 0.222 231 P C 1.073 178.354 177.300 -0.032 0.000 1.147 231 P CA 0.730 63.806 63.100 -0.040 0.000 0.790 231 P CB 0.413 32.088 31.700 -0.042 0.000 0.780 232 R N -0.344 120.120 120.500 -0.060 0.000 2.090 232 R HA 0.043 4.402 4.340 0.031 0.000 0.228 232 R C 2.524 178.862 176.300 0.062 0.000 1.110 232 R CA 1.084 57.176 56.100 -0.013 0.000 0.973 232 R CB -0.646 29.577 30.300 -0.128 0.000 0.869 232 R HN 0.251 nan 8.270 nan 0.000 0.440 233 I N 1.046 121.637 120.570 0.036 0.000 2.406 233 I HA -0.169 4.019 4.170 0.031 0.000 0.249 233 I C 2.970 179.107 176.117 0.033 0.000 1.122 233 I CA 1.331 62.666 61.300 0.059 0.000 1.431 233 I CB -0.592 37.421 38.000 0.023 0.000 1.087 233 I HN 0.184 nan 8.210 nan 0.000 0.424 234 K N 1.486 121.892 120.400 0.010 0.000 2.113 234 K HA -0.118 4.220 4.320 0.031 0.000 0.208 234 K C 2.268 178.877 176.600 0.015 0.000 1.047 234 K CA 1.742 58.033 56.287 0.006 0.000 0.928 234 K CB -1.319 31.177 32.500 -0.007 0.000 0.716 234 K HN 0.489 nan 8.250 nan 0.000 0.446 235 A N 0.653 123.485 122.820 0.021 0.000 1.930 235 A HA 0.070 4.408 4.320 0.031 0.000 0.217 235 A C 2.445 180.052 177.584 0.038 0.000 1.175 235 A CA 1.435 53.485 52.037 0.022 0.000 0.627 235 A CB -0.263 18.751 19.000 0.023 0.000 0.815 235 A HN 0.508 nan 8.150 nan 0.000 0.443 236 I N -0.182 120.430 120.570 0.069 0.000 2.226 236 I HA -0.278 3.911 4.170 0.031 0.000 0.245 236 I C 2.971 179.188 176.117 0.167 0.000 1.100 236 I CA 1.013 62.385 61.300 0.118 0.000 1.374 236 I CB -0.328 37.747 38.000 0.126 0.000 1.057 236 I HN 0.353 nan 8.210 nan 0.000 0.413 237 A N 0.787 123.668 122.820 0.103 0.000 1.908 237 A HA -0.207 4.132 4.320 0.031 0.000 0.218 237 A C 2.535 180.140 177.584 0.035 0.000 1.181 237 A CA 2.013 54.088 52.037 0.065 0.000 0.627 237 A CB -0.868 18.141 19.000 0.015 0.000 0.818 237 A HN 0.442 nan 8.150 nan 0.000 0.445 238 A N -0.579 122.250 122.820 0.014 0.000 1.930 238 A HA 0.068 4.407 4.320 0.031 0.000 0.217 238 A C 2.362 179.926 177.584 -0.033 0.000 1.175 238 A CA 2.621 54.651 52.037 -0.013 0.000 0.627 238 A CB -0.881 18.111 19.000 -0.014 0.000 0.815 238 A HN 0.729 nan 8.150 nan 0.000 0.443 239 K N -0.835 119.536 120.400 -0.047 0.000 2.209 239 K HA -0.167 4.172 4.320 0.031 0.000 0.204 239 K C 1.649 178.105 176.600 -0.239 0.000 1.048 239 K CA 1.721 57.921 56.287 -0.146 0.000 0.940 239 K CB -0.986 31.396 32.500 -0.196 0.000 0.729 239 K HN 0.821 nan 8.250 nan 0.000 0.451 240 H N 0.026 119.075 119.070 -0.036 0.000 2.586 240 H HA 0.132 4.707 4.556 0.031 0.000 0.273 240 H C -0.153 175.089 175.328 -0.143 0.000 0.997 240 H CA 0.048 56.055 56.048 -0.068 0.000 1.177 240 H CB 0.418 30.130 29.762 -0.084 0.000 1.471 240 H HN 0.496 nan 8.280 nan 0.000 0.538 241 N N 1.907 120.588 118.700 -0.033 0.000 2.725 241 N HA -0.160 4.599 4.740 0.031 0.000 0.251 241 N C -0.404 175.030 175.510 -0.126 0.000 1.031 241 N CA 0.834 53.846 53.050 -0.063 0.000 0.720 241 N CB -0.414 38.044 38.487 -0.048 0.000 0.930 241 N HN 0.357 nan 8.380 nan 0.000 0.543 242 K N -0.044 120.257 120.400 -0.164 0.000 2.395 242 K HA 0.491 4.830 4.320 0.031 0.000 0.245 242 K C 0.850 177.371 176.600 -0.132 0.000 1.017 242 K CA -0.435 55.701 56.287 -0.252 0.000 0.852 242 K CB 1.089 33.234 32.500 -0.592 0.000 1.311 242 K HN 0.197 nan 8.250 nan 0.000 0.452 243 T N -2.431 112.060 114.554 -0.104 0.000 2.847 243 T HA 0.152 4.521 4.350 0.031 0.000 0.279 243 T C 1.197 175.880 174.700 -0.027 0.000 0.984 243 T CA -0.227 61.845 62.100 -0.047 0.000 0.988 243 T CB 0.633 69.487 68.868 -0.023 0.000 1.040 243 T HN 0.411 nan 8.240 nan 0.000 0.528 244 T N 1.243 115.791 114.554 -0.009 0.000 2.788 244 T HA -0.044 4.325 4.350 0.031 0.000 0.268 244 T C 2.378 177.089 174.700 0.017 0.000 1.044 244 T CA 1.402 63.504 62.100 0.004 0.000 1.139 244 T CB -0.847 68.019 68.868 -0.004 0.000 0.867 244 T HN 0.800 nan 8.240 nan 0.000 0.454 245 A N 1.402 124.233 122.820 0.019 0.000 1.908 245 A HA -0.196 4.143 4.320 0.031 0.000 0.218 245 A C 2.285 179.905 177.584 0.060 0.000 1.181 245 A CA 1.624 53.685 52.037 0.039 0.000 0.627 245 A CB -0.648 18.376 19.000 0.040 0.000 0.818 245 A HN 0.555 nan 8.150 nan 0.000 0.445 246 Q N -0.633 119.200 119.800 0.054 0.000 2.084 246 Q HA -0.110 4.248 4.340 0.031 0.000 0.202 246 Q C 2.151 178.270 176.000 0.198 0.000 0.978 246 Q CA 1.625 57.484 55.803 0.093 0.000 0.844 246 Q CB -0.350 28.388 28.738 -0.001 0.000 0.898 246 Q HN 0.492 nan 8.270 nan 0.000 0.426 247 V N 1.101 121.107 119.914 0.153 0.000 2.343 247 V HA -0.251 3.887 4.120 0.031 0.000 0.247 247 V C 2.136 178.313 176.094 0.138 0.000 1.051 247 V CA 1.535 63.947 62.300 0.186 0.000 1.036 247 V CB -0.446 31.440 31.823 0.105 0.000 0.654 247 V HN 0.359 nan 8.190 nan 0.000 0.451 248 L N -0.898 120.386 121.223 0.102 0.000 2.201 248 L HA -0.135 4.224 4.340 0.031 0.000 0.212 248 L C 2.204 179.166 176.870 0.153 0.000 1.105 248 L CA 1.372 56.288 54.840 0.127 0.000 0.775 248 L CB -0.373 41.733 42.059 0.079 0.000 0.913 248 L HN 0.306 nan 8.230 nan 0.000 0.440 249 I N -0.932 119.699 120.570 0.102 0.000 2.400 249 I HA -0.177 4.012 4.170 0.031 0.000 0.248 249 I C 2.687 178.789 176.117 -0.024 0.000 1.109 249 I CA 0.495 61.822 61.300 0.045 0.000 1.425 249 I CB -0.098 37.917 38.000 0.026 0.000 1.094 249 I HN 0.117 nan 8.210 nan 0.000 0.425 250 R N 1.074 121.558 120.500 -0.028 0.000 2.092 250 R HA -0.201 4.158 4.340 0.031 0.000 0.231 250 R C 2.149 178.394 176.300 -0.093 0.000 1.119 250 R CA 1.450 57.443 56.100 -0.179 0.000 0.970 250 R CB -0.838 29.247 30.300 -0.358 0.000 0.864 250 R HN 0.251 nan 8.270 nan 0.000 0.440 251 F N 2.461 122.334 119.950 -0.127 0.000 2.025 251 F HA -0.127 4.419 4.527 0.031 0.000 0.297 251 F C -0.992 174.750 175.800 -0.097 0.000 1.132 251 F CA 1.542 59.483 58.000 -0.099 0.000 1.191 251 F CB -1.224 37.748 39.000 -0.047 0.000 0.963 251 F HN 0.101 nan 8.300 nan 0.000 0.481 252 P HA -0.184 nan 4.420 nan 0.000 0.218 252 P C 1.974 179.118 177.300 -0.259 0.000 1.149 252 P CA 1.979 64.851 63.100 -0.380 0.000 0.817 252 P CB -0.399 31.178 31.700 -0.205 0.000 0.785 253 M N -0.441 119.035 119.600 -0.208 0.000 2.108 253 M HA -0.180 4.319 4.480 0.031 0.000 0.261 253 M C 2.183 178.366 176.300 -0.196 0.000 1.066 253 M CA 1.866 57.044 55.300 -0.204 0.000 1.107 253 M CB -0.923 31.515 32.600 -0.270 0.000 1.356 253 M HN -0.024 nan 8.290 nan 0.000 0.406 254 Q N -0.235 119.441 119.800 -0.208 0.000 2.482 254 Q HA -0.002 4.357 4.340 0.031 0.000 0.209 254 Q C 1.111 177.010 176.000 -0.169 0.000 0.961 254 Q CA 0.396 56.096 55.803 -0.172 0.000 0.945 254 Q CB 0.140 28.789 28.738 -0.148 0.000 1.012 254 Q HN 0.509 nan 8.270 nan 0.000 0.515 255 R N 0.287 120.655 120.500 -0.220 0.000 2.388 255 R HA 0.082 4.440 4.340 0.031 0.000 0.247 255 R C 0.029 176.236 176.300 -0.154 0.000 0.931 255 R CA -0.121 55.854 56.100 -0.208 0.000 1.082 255 R CB 0.112 30.226 30.300 -0.310 0.000 1.135 255 R HN 0.114 nan 8.270 nan 0.000 0.525 256 N N 0.836 119.455 118.700 -0.133 0.000 2.754 256 N HA -0.153 4.605 4.740 0.031 0.000 0.248 256 N C -1.142 174.311 175.510 -0.096 0.000 1.093 256 N CA 0.602 53.592 53.050 -0.101 0.000 0.699 256 N CB -1.044 37.394 38.487 -0.081 0.000 1.016 256 N HN 0.217 nan 8.380 nan 0.000 0.552 257 L N -0.664 120.490 121.223 -0.114 0.000 2.344 257 L HA 0.623 4.982 4.340 0.031 0.000 0.272 257 L C 0.798 177.629 176.870 -0.064 0.000 1.035 257 L CA -1.299 53.486 54.840 -0.091 0.000 0.807 257 L CB 1.414 43.401 42.059 -0.119 0.000 1.237 257 L HN -0.215 nan 8.230 nan 0.000 0.442 258 V N 1.876 121.776 119.914 -0.023 0.000 2.686 258 V HA 0.399 4.537 4.120 0.031 0.000 0.295 258 V C -0.034 176.082 176.094 0.037 0.000 1.057 258 V CA -0.408 61.906 62.300 0.024 0.000 1.012 258 V CB 2.038 33.901 31.823 0.068 0.000 1.006 258 V HN 0.482 nan 8.190 nan 0.000 0.477 259 V N 5.805 125.748 119.914 0.049 0.000 2.841 259 V HA 0.623 4.762 4.120 0.031 0.000 0.310 259 V C -0.605 175.529 176.094 0.067 0.000 1.090 259 V CA -0.563 61.769 62.300 0.054 0.000 0.930 259 V CB 2.078 33.911 31.823 0.015 0.000 1.014 259 V HN 0.801 nan 8.190 nan 0.000 0.425 260 I N 4.130 124.759 120.570 0.099 0.000 2.956 260 I HA 0.543 4.732 4.170 0.031 0.000 0.311 260 I C -2.584 173.613 176.117 0.134 0.000 1.436 260 I CA -1.747 59.603 61.300 0.084 0.000 0.872 260 I CB 1.296 39.337 38.000 0.068 0.000 2.099 260 I HN 0.374 nan 8.210 nan 0.000 0.624 261 P HA 0.011 nan 4.420 nan 0.000 0.268 261 P C -0.652 176.718 177.300 0.117 0.000 1.205 261 P CA 0.076 63.262 63.100 0.142 0.000 0.771 261 P CB 1.217 33.008 31.700 0.151 0.000 0.858 262 K N 2.057 122.504 120.400 0.078 0.000 2.185 262 K HA 0.468 4.807 4.320 0.031 0.000 0.269 262 K C -0.916 175.683 176.600 -0.002 0.000 0.987 262 K CA -0.383 55.918 56.287 0.023 0.000 0.865 262 K CB 0.979 33.474 32.500 -0.008 0.000 1.090 262 K HN 0.493 nan 8.250 nan 0.000 0.450 263 S N 2.131 117.814 115.700 -0.028 0.000 2.550 263 S HA 0.360 4.849 4.470 0.031 0.000 0.270 263 S C -0.118 174.445 174.600 -0.063 0.000 1.145 263 S CA -0.488 57.689 58.200 -0.039 0.000 0.852 263 S CB 1.233 64.429 63.200 -0.007 0.000 1.119 263 S HN 0.413 nan 8.310 nan 0.000 0.465 264 V N 0.546 120.424 119.914 -0.060 0.000 3.528 264 V HA 0.441 4.580 4.120 0.031 0.000 0.294 264 V C 0.341 176.409 176.094 -0.044 0.000 1.404 264 V CA 0.086 62.351 62.300 -0.058 0.000 1.065 264 V CB 0.051 31.839 31.823 -0.058 0.000 0.904 264 V HN 0.700 nan 8.190 nan 0.000 0.435 265 T N 3.667 118.201 114.554 -0.033 0.000 2.727 265 T HA 0.359 4.727 4.350 0.031 0.000 0.298 265 T C -1.695 172.999 174.700 -0.010 0.000 0.942 265 T CA -0.658 61.430 62.100 -0.020 0.000 0.997 265 T CB 1.497 70.356 68.868 -0.015 0.000 0.917 265 T HN 0.212 nan 8.240 nan 0.000 0.487 266 P HA -0.140 nan 4.420 nan 0.000 0.216 266 P C 1.719 179.032 177.300 0.022 0.000 1.150 266 P CA 1.414 64.513 63.100 -0.000 0.000 0.843 266 P CB 0.236 31.935 31.700 -0.002 0.000 0.787 267 E N 0.321 120.535 120.200 0.022 0.000 2.110 267 E HA -0.225 4.144 4.350 0.031 0.000 0.193 267 E C 2.001 178.631 176.600 0.051 0.000 0.988 267 E CA 1.408 57.828 56.400 0.034 0.000 0.804 267 E CB -1.221 28.492 29.700 0.023 0.000 0.745 267 E HN 0.339 nan 8.360 nan 0.000 0.458 268 R N -0.620 119.906 120.500 0.044 0.000 2.090 268 R HA 0.186 4.545 4.340 0.031 0.000 0.228 268 R C 2.585 178.948 176.300 0.105 0.000 1.110 268 R CA 1.124 57.260 56.100 0.061 0.000 0.973 268 R CB -0.336 29.987 30.300 0.038 0.000 0.869 268 R HN 0.427 nan 8.270 nan 0.000 0.440 269 I N 0.802 121.425 120.570 0.088 0.000 2.163 269 I HA -0.305 3.884 4.170 0.031 0.000 0.243 269 I C 2.583 178.872 176.117 0.287 0.000 1.085 269 I CA 1.481 62.860 61.300 0.131 0.000 1.347 269 I CB -0.382 37.610 38.000 -0.014 0.000 1.044 269 I HN 0.206 nan 8.210 nan 0.000 0.408 270 A N 0.195 123.134 122.820 0.199 0.000 1.873 270 A HA -0.255 4.084 4.320 0.031 0.000 0.215 270 A C 2.320 180.039 177.584 0.225 0.000 1.186 270 A CA 1.803 53.971 52.037 0.218 0.000 0.616 270 A CB -0.679 18.401 19.000 0.133 0.000 0.823 270 A HN 0.512 nan 8.150 nan 0.000 0.442 271 E N 0.106 120.402 120.200 0.162 0.000 2.070 271 E HA -0.268 4.100 4.350 0.031 0.000 0.197 271 E C 1.488 178.181 176.600 0.155 0.000 1.004 271 E CA 1.625 58.101 56.400 0.127 0.000 0.805 271 E CB -0.204 29.545 29.700 0.083 0.000 0.744 271 E HN 0.535 nan 8.360 nan 0.000 0.451 272 N N -0.316 118.506 118.700 0.204 0.000 2.381 272 N HA -0.121 4.638 4.740 0.031 0.000 0.182 272 N C 1.190 176.829 175.510 0.215 0.000 1.025 272 N CA 0.632 53.807 53.050 0.208 0.000 0.888 272 N CB -0.290 38.354 38.487 0.262 0.000 0.965 272 N HN 0.219 nan 8.380 nan 0.000 0.438 273 F N 1.223 121.224 119.950 0.084 0.000 2.710 273 F HA 0.154 4.700 4.527 0.031 0.000 0.298 273 F C 0.499 176.363 175.800 0.107 0.000 1.137 273 F CA 0.340 58.323 58.000 -0.030 0.000 1.444 273 F CB 0.263 39.167 39.000 -0.160 0.000 1.111 273 F HN -0.211 nan 8.300 nan 0.000 0.580 274 K N 1.016 121.504 120.400 0.148 0.000 2.518 274 K HA 0.203 4.542 4.320 0.031 0.000 0.244 274 K C 0.298 176.959 176.600 0.101 0.000 1.232 274 K CA 0.028 56.392 56.287 0.128 0.000 1.189 274 K CB 0.213 32.790 32.500 0.128 0.000 1.737 274 K HN 0.156 nan 8.250 nan 0.000 0.333 275 V N -2.550 117.366 119.914 0.004 0.000 3.276 275 V HA 0.233 4.371 4.120 0.031 0.000 0.319 275 V C 0.309 176.226 176.094 -0.294 0.000 1.476 275 V CA -0.257 62.018 62.300 -0.040 0.000 1.097 275 V CB -0.595 31.104 31.823 -0.208 0.000 0.988 275 V HN 0.302 nan 8.190 nan 0.000 0.473 276 F N 2.324 122.222 119.950 -0.088 0.000 2.664 276 F HA 0.367 4.913 4.527 0.031 0.000 0.303 276 F C 1.489 177.267 175.800 -0.038 0.000 1.092 276 F CA 0.178 58.105 58.000 -0.122 0.000 1.305 276 F CB 0.562 39.455 39.000 -0.177 0.000 1.054 276 F HN 0.377 nan 8.300 nan 0.000 0.565 277 D N -0.300 120.217 120.400 0.195 0.000 2.479 277 D HA 0.088 4.746 4.640 0.031 0.000 0.218 277 D C -0.005 176.445 176.300 0.250 0.000 1.177 277 D CA 0.050 54.161 54.000 0.185 0.000 0.830 277 D CB -0.348 40.552 40.800 0.166 0.000 1.014 277 D HN 0.186 nan 8.370 nan 0.000 0.503 278 F N -1.340 118.594 119.950 -0.027 0.000 2.686 278 F HA 0.785 5.331 4.527 0.031 0.000 0.311 278 F C -1.265 174.484 175.800 -0.084 0.000 1.128 278 F CA -1.237 56.741 58.000 -0.037 0.000 0.946 278 F CB 0.814 39.786 39.000 -0.046 0.000 1.336 278 F HN -0.128 nan 8.300 nan 0.000 0.457 279 E N 2.208 122.275 120.200 -0.222 0.000 2.256 279 E HA 0.668 5.037 4.350 0.031 0.000 0.268 279 E C -1.600 174.834 176.600 -0.276 0.000 0.877 279 E CA -0.974 55.220 56.400 -0.344 0.000 0.757 279 E CB 1.879 31.504 29.700 -0.125 0.000 1.183 279 E HN 0.913 nan 8.360 nan 0.000 0.418 280 L N 2.141 123.153 121.223 -0.352 0.000 2.416 280 L HA 0.383 4.742 4.340 0.031 0.000 0.272 280 L C 1.345 178.210 176.870 -0.008 0.000 1.161 280 L CA -0.533 54.211 54.840 -0.159 0.000 0.845 280 L CB 1.298 43.286 42.059 -0.118 0.000 1.119 280 L HN 0.798 nan 8.230 nan 0.000 0.464 281 S N 0.833 116.594 115.700 0.102 0.000 2.624 281 S HA 0.038 4.526 4.470 0.031 0.000 0.263 281 S C 1.241 175.864 174.600 0.039 0.000 1.287 281 S CA -0.074 58.172 58.200 0.077 0.000 0.990 281 S CB 1.478 64.740 63.200 0.103 0.000 0.950 281 S HN 0.677 nan 8.310 nan 0.000 0.561 282 S N 0.259 115.973 115.700 0.023 0.000 2.374 282 S HA -0.237 4.252 4.470 0.031 0.000 0.227 282 S C 1.980 176.587 174.600 0.011 0.000 1.037 282 S CA 1.949 60.156 58.200 0.012 0.000 1.024 282 S CB -0.825 62.378 63.200 0.005 0.000 0.861 282 S HN 0.813 nan 8.310 nan 0.000 0.456 283 Q N 1.291 121.100 119.800 0.015 0.000 2.079 283 Q HA -0.093 4.266 4.340 0.031 0.000 0.200 283 Q C 1.549 177.547 176.000 -0.004 0.000 0.974 283 Q CA 2.176 57.981 55.803 0.004 0.000 0.840 283 Q CB -0.694 28.049 28.738 0.009 0.000 0.898 283 Q HN 0.530 nan 8.270 nan 0.000 0.430 284 D N -0.618 119.798 120.400 0.026 0.000 2.104 284 D HA -0.183 4.476 4.640 0.031 0.000 0.194 284 D C 1.720 177.995 176.300 -0.040 0.000 0.994 284 D CA 1.321 55.330 54.000 0.016 0.000 0.830 284 D CB -0.099 40.756 40.800 0.093 0.000 0.959 284 D HN 0.312 nan 8.370 nan 0.000 0.452 285 M N 0.452 120.060 119.600 0.013 0.000 2.117 285 M HA -0.095 4.404 4.480 0.031 0.000 0.262 285 M C 2.283 178.596 176.300 0.021 0.000 1.065 285 M CA 1.144 56.489 55.300 0.075 0.000 1.114 285 M CB -1.360 31.296 32.600 0.094 0.000 1.361 285 M HN -0.040 nan 8.290 nan 0.000 0.408 286 T N 0.640 115.182 114.554 -0.020 0.000 2.684 286 T HA -0.129 4.239 4.350 0.031 0.000 0.267 286 T C 1.847 176.461 174.700 -0.143 0.000 1.036 286 T CA 2.074 64.144 62.100 -0.050 0.000 1.148 286 T CB -0.302 68.545 68.868 -0.035 0.000 0.863 286 T HN 0.408 nan 8.240 nan 0.000 0.436 287 T N 2.277 116.713 114.554 -0.196 0.000 2.708 287 T HA 0.023 4.392 4.350 0.031 0.000 0.266 287 T C 1.995 176.228 174.700 -0.777 0.000 1.037 287 T CA 0.950 62.826 62.100 -0.374 0.000 1.146 287 T CB -0.465 68.260 68.868 -0.238 0.000 0.865 287 T HN 0.231 nan 8.240 nan 0.000 0.435 288 L N 0.352 121.200 121.223 -0.625 0.000 2.046 288 L HA -0.029 4.330 4.340 0.031 0.000 0.208 288 L C 2.440 178.997 176.870 -0.522 0.000 1.077 288 L CA 1.058 55.425 54.840 -0.789 0.000 0.747 288 L CB -0.554 40.864 42.059 -1.067 0.000 0.896 288 L HN 0.237 nan 8.230 nan 0.000 0.432 289 L N -0.409 120.696 121.223 -0.197 0.000 2.191 289 L HA -0.179 4.180 4.340 0.031 0.000 0.212 289 L C 2.736 179.591 176.870 -0.026 0.000 1.103 289 L CA 1.303 56.168 54.840 0.041 0.000 0.769 289 L CB -0.515 41.602 42.059 0.097 0.000 0.908 289 L HN 0.396 nan 8.230 nan 0.000 0.438 290 S N -1.349 114.248 115.700 -0.171 0.000 2.507 290 S HA -0.150 4.339 4.470 0.031 0.000 0.235 290 S C 1.571 176.229 174.600 0.096 0.000 0.988 290 S CA 0.496 58.648 58.200 -0.079 0.000 0.944 290 S CB -0.424 62.704 63.200 -0.120 0.000 0.762 290 S HN 0.382 nan 8.310 nan 0.000 0.526 291 Y N 2.020 122.369 120.300 0.081 0.000 2.490 291 Y HA 0.385 4.954 4.550 0.031 0.000 0.281 291 Y C 0.949 176.979 175.900 0.217 0.000 1.174 291 Y CA -1.667 56.520 58.100 0.146 0.000 1.295 291 Y CB -1.523 37.049 38.460 0.188 0.000 1.062 291 Y HN 0.336 nan 8.280 nan 0.000 0.522 292 N N 1.551 120.433 118.700 0.303 0.000 2.412 292 N HA -0.065 4.694 4.740 0.031 0.000 0.254 292 N C 0.719 176.360 175.510 0.218 0.000 1.232 292 N CA 0.506 53.718 53.050 0.268 0.000 0.880 292 N CB 0.499 39.089 38.487 0.171 0.000 1.076 292 N HN 0.025 nan 8.380 nan 0.000 0.458 293 R N 2.097 122.740 120.500 0.238 0.000 2.549 293 R HA 0.152 4.510 4.340 0.031 0.000 0.361 293 R C -0.425 175.998 176.300 0.205 0.000 0.969 293 R CA -0.248 55.953 56.100 0.169 0.000 1.158 293 R CB -0.884 29.466 30.300 0.084 0.000 1.456 293 R HN 0.805 nan 8.270 nan 0.000 0.540 294 N N 0.462 119.288 118.700 0.211 0.000 2.727 294 N HA -0.227 4.532 4.740 0.031 0.000 0.249 294 N C -0.987 174.666 175.510 0.239 0.000 1.048 294 N CA 0.685 53.839 53.050 0.174 0.000 0.714 294 N CB -0.917 37.644 38.487 0.123 0.000 0.959 294 N HN 0.369 nan 8.380 nan 0.000 0.544 295 W N 1.833 123.225 121.300 0.153 0.000 2.314 295 W HA 0.397 5.077 4.660 0.034 0.000 0.310 295 W C -0.193 176.476 176.519 0.250 0.000 1.075 295 W CA -0.886 56.572 57.345 0.188 0.000 1.253 295 W CB 0.601 30.182 29.460 0.201 0.000 1.238 295 W HN -0.049 nan 8.180 nan 0.000 0.440 296 R N 5.232 125.485 120.500 -0.413 0.000 2.338 296 R HA 0.294 4.652 4.340 0.031 0.000 0.317 296 R C 0.611 176.506 176.300 -0.675 0.000 0.968 296 R CA -0.689 55.162 56.100 -0.416 0.000 0.849 296 R CB 1.939 32.072 30.300 -0.278 0.000 1.128 296 R HN 0.486 nan 8.270 nan 0.000 0.448 297 V N 1.259 120.926 119.914 -0.411 0.000 2.307 297 V HA -0.185 3.953 4.120 0.031 0.000 0.245 297 V C 0.810 177.133 176.094 0.382 0.000 1.045 297 V CA 1.383 63.678 62.300 -0.010 0.000 1.024 297 V CB 0.131 32.125 31.823 0.284 0.000 0.651 297 V HN 0.768 nan 8.190 nan 0.000 0.449 298 C N 1.521 121.042 119.300 0.370 0.000 2.242 298 C HA 0.775 5.253 4.460 0.031 0.000 0.317 298 C C 0.366 175.601 174.990 0.408 0.000 1.087 298 C CA -0.207 59.112 59.018 0.502 0.000 1.535 298 C CB -1.021 27.183 27.740 0.774 0.000 1.893 298 C HN 0.528 nan 8.230 nan 0.000 0.426 299 A N 4.987 127.886 122.820 0.133 0.000 2.770 299 A HA 0.403 4.741 4.320 0.031 0.000 0.295 299 A C -0.929 176.645 177.584 -0.017 0.000 1.256 299 A CA -0.419 51.755 52.037 0.229 0.000 0.870 299 A CB -0.088 19.093 19.000 0.301 0.000 1.451 299 A HN 0.684 nan 8.150 nan 0.000 0.505 300 L N 2.253 123.390 121.223 -0.143 0.000 2.477 300 L HA 0.236 4.595 4.340 0.031 0.000 0.272 300 L C 1.432 178.230 176.870 -0.120 0.000 1.157 300 L CA -0.133 54.556 54.840 -0.252 0.000 0.889 300 L CB 0.606 42.511 42.059 -0.257 0.000 1.158 300 L HN 0.757 nan 8.230 nan 0.000 0.473 301 L N 3.882 125.016 121.223 -0.148 0.000 2.043 301 L HA -0.198 4.161 4.340 0.031 0.000 0.212 301 L C 2.350 179.150 176.870 -0.115 0.000 1.075 301 L CA 2.289 57.061 54.840 -0.112 0.000 0.752 301 L CB -0.670 41.330 42.059 -0.098 0.000 0.891 301 L HN 0.932 nan 8.230 nan 0.000 0.432 302 S N -2.681 112.952 115.700 -0.111 0.000 2.507 302 S HA -0.145 4.343 4.470 0.031 0.000 0.235 302 S C 1.702 176.242 174.600 -0.100 0.000 0.988 302 S CA 0.865 59.004 58.200 -0.101 0.000 0.944 302 S CB -1.451 61.690 63.200 -0.099 0.000 0.762 302 S HN 0.567 nan 8.310 nan 0.000 0.526 303 C N 1.068 120.320 119.300 -0.081 0.000 2.791 303 C HA 0.312 4.791 4.460 0.031 0.000 0.270 303 C C 2.662 177.607 174.990 -0.075 0.000 1.257 303 C CA 0.206 59.214 59.018 -0.017 0.000 1.699 303 C CB -1.492 26.282 27.740 0.057 0.000 1.904 303 C HN 0.703 nan 8.230 nan 0.000 0.603 304 T N -0.202 114.165 114.554 -0.311 0.000 2.897 304 T HA -0.137 4.232 4.350 0.031 0.000 0.271 304 T C 1.784 176.322 174.700 -0.270 0.000 1.084 304 T CA 1.901 63.595 62.100 -0.676 0.000 1.123 304 T CB -0.131 68.492 68.868 -0.408 0.000 0.865 304 T HN 0.500 nan 8.240 nan 0.000 0.496 305 S N -0.350 115.292 115.700 -0.096 0.000 2.556 305 S HA 0.137 4.625 4.470 0.031 0.000 0.216 305 S C 0.325 174.949 174.600 0.039 0.000 0.970 305 S CA -0.589 57.602 58.200 -0.016 0.000 0.912 305 S CB -0.295 62.874 63.200 -0.051 0.000 0.790 305 S HN 0.619 nan 8.310 nan 0.000 0.504 306 H N 2.820 121.891 119.070 0.001 0.000 2.928 306 H HA 0.055 4.627 4.556 0.027 0.000 0.338 306 H C 1.402 176.764 175.328 0.057 0.000 1.047 306 H CA 0.873 56.939 56.048 0.029 0.000 1.435 306 H CB 0.902 30.700 29.762 0.060 0.000 1.428 306 H HN 0.338 nan 8.280 nan 0.000 0.590 307 K N 3.168 123.537 120.400 -0.052 0.000 2.209 307 K HA -0.115 4.224 4.320 0.031 0.000 0.204 307 K C 0.109 176.812 176.600 0.173 0.000 1.048 307 K CA 1.729 58.045 56.287 0.048 0.000 0.940 307 K CB 0.304 32.772 32.500 -0.053 0.000 0.729 307 K HN 0.452 nan 8.250 nan 0.000 0.451 308 D N 0.252 120.884 120.400 0.388 0.000 2.388 308 D HA -0.024 4.635 4.640 0.031 0.000 0.221 308 D C -0.556 175.723 176.300 -0.036 0.000 1.133 308 D CA -0.286 53.780 54.000 0.109 0.000 0.831 308 D CB -0.166 40.645 40.800 0.019 0.000 0.962 308 D HN 0.186 nan 8.370 nan 0.000 0.502 309 Y N 3.583 123.840 120.300 -0.071 0.000 2.802 309 Y HA -0.030 4.537 4.550 0.028 0.000 0.333 309 Y C -1.237 174.421 175.900 -0.403 0.000 1.244 309 Y CA -0.982 56.950 58.100 -0.280 0.000 1.558 309 Y CB 0.960 39.251 38.460 -0.282 0.000 1.233 309 Y HN -0.043 nan 8.280 nan 0.000 0.547 310 P HA -0.053 nan 4.420 nan 0.000 0.235 310 P C 0.142 177.106 177.300 -0.560 0.000 1.177 310 P CA 0.980 63.598 63.100 -0.804 0.000 0.785 310 P CB 0.214 31.351 31.700 -0.939 0.000 0.885 311 F N -1.355 118.250 119.950 -0.575 0.000 2.639 311 F HA 0.224 4.773 4.527 0.037 0.000 0.302 311 F C 2.070 177.909 175.800 0.065 0.000 1.097 311 F CA -0.569 57.309 58.000 -0.202 0.000 1.294 311 F CB -0.979 37.908 39.000 -0.189 0.000 1.027 311 F HN -0.032 nan 8.300 nan 0.000 0.550 312 H N -0.342 118.931 119.070 0.339 0.000 2.395 312 H HA 0.042 4.616 4.556 0.029 0.000 0.299 312 H C 0.917 176.338 175.328 0.155 0.000 1.070 312 H CA 0.652 56.849 56.048 0.247 0.000 1.356 312 H CB 0.028 29.906 29.762 0.193 0.000 1.401 312 H HN 0.104 nan 8.280 nan 0.000 0.524 313 E N 1.423 121.754 120.200 0.218 0.000 2.415 313 E HA -0.076 4.293 4.350 0.031 0.000 0.262 313 E C 1.346 178.040 176.600 0.156 0.000 1.038 313 E CA 0.095 56.569 56.400 0.123 0.000 0.921 313 E CB 1.058 30.768 29.700 0.017 0.000 0.950 313 E HN 0.456 nan 8.360 nan 0.000 0.438 314 E N 1.886 122.177 120.200 0.153 0.000 2.085 314 E HA -0.181 4.187 4.350 0.031 0.000 0.194 314 E C 0.194 176.990 176.600 0.327 0.000 0.994 314 E CA 1.258 57.795 56.400 0.229 0.000 0.801 314 E CB 0.145 30.014 29.700 0.282 0.000 0.743 314 E HN 0.380 nan 8.360 nan 0.000 0.453 315 F N 0.000 120.004 119.950 0.090 0.000 2.286 315 F HA 0.000 4.547 4.527 0.034 0.000 0.279 315 F CA 0.000 58.044 58.000 0.073 0.000 1.383 315 F CB 0.000 38.978 39.000 -0.036 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574