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 2ayi_1_C DATA FIRST_RESID 3 DATA SEQUENCE AFKRNLEKLA ELAIRVGLNL EKGQEVIATA PIEAVDFVRL LAEKAYREGA DATA SEQUENCE SLFTVIYGDQ ELARKRLALA PEEGLDKAPA WLYEGMARAF REGAARLAVS DATA SEQUENCE GSDPKALEGL PPEKVGRAQK ANARAYKPAL EAITEFVTNW TIVPFAHPGW DATA SEQUENCE ARAVFPGLPE EEAVRRLWEA IFQATXXXXX XPIAAWEAHN RALHEKVAYL DATA SEQUENCE NARRFHALHF KGPGTDLVVG LAEGHLWQGG ATATKGGRLC NPNLPTEEVF DATA SEQUENCE TAPHRERVEG VVRASRPLAL GGTLVEGIFA RFERGFAVEV RAEKGEEVLR DATA SEQUENCE RLLDTDEGAR RLGEVALVPA DNPIAKTGLV FFDTLFDENA ASHIAFGQAY DATA SEQUENCE QENLEGXXXG EAFRKRGGNE SLVHVDWMIG SEEMDVDGLY EDGTRTPLMR DATA SEQUENCE RGRWVV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.562 177.584 -0.037 0.000 1.274 3 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 3 A CB 0.000 19.030 19.000 0.050 0.000 0.831 4 F N 1.293 121.134 119.950 -0.182 0.000 2.582 4 F HA 0.417 4.944 4.527 -0.000 0.000 0.290 4 F C 1.475 177.039 175.800 -0.394 0.000 1.115 4 F CA 1.663 59.455 58.000 -0.346 0.000 1.445 4 F CB 0.069 38.849 39.000 -0.368 0.000 1.126 4 F HN 0.178 nan 8.300 nan 0.000 0.574 5 K N 0.774 120.646 120.400 -0.880 0.000 2.209 5 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 5 K C 1.988 178.306 176.600 -0.469 0.000 1.048 5 K CA 1.050 56.834 56.287 -0.838 0.000 0.940 5 K CB -0.057 32.138 32.500 -0.510 0.000 0.729 5 K HN 0.291 nan 8.250 nan 0.000 0.451 6 R N 0.042 120.343 120.500 -0.332 0.000 2.235 6 R HA 0.003 4.343 4.340 -0.000 0.000 0.213 6 R C 1.557 177.727 176.300 -0.217 0.000 1.059 6 R CA 0.674 56.646 56.100 -0.212 0.000 0.997 6 R CB -0.002 30.214 30.300 -0.140 0.000 0.884 6 R HN 0.255 nan 8.270 nan 0.000 0.462 7 N N 0.517 119.009 118.700 -0.347 0.000 2.322 7 N HA -0.082 4.658 4.740 -0.000 0.000 0.186 7 N C 1.687 177.068 175.510 -0.215 0.000 1.037 7 N CA 0.367 53.180 53.050 -0.394 0.000 0.869 7 N CB -0.347 37.585 38.487 -0.926 0.000 1.036 7 N HN 0.038 nan 8.380 nan 0.000 0.439 8 L N 2.672 123.735 121.223 -0.268 0.000 2.123 8 L HA -0.218 4.122 4.340 -0.000 0.000 0.217 8 L C 2.074 179.015 176.870 0.118 0.000 1.081 8 L CA 1.844 56.803 54.840 0.198 0.000 0.772 8 L CB -0.907 41.075 42.059 -0.128 0.000 0.890 8 L HN 0.330 nan 8.230 nan 0.000 0.437 9 E N -0.469 119.694 120.200 -0.061 0.000 2.017 9 E HA -0.286 4.064 4.350 -0.000 0.000 0.193 9 E C 2.121 178.719 176.600 -0.002 0.000 0.997 9 E CA 1.401 57.765 56.400 -0.059 0.000 0.804 9 E CB 0.069 29.708 29.700 -0.102 0.000 0.757 9 E HN 0.257 nan 8.360 nan 0.000 0.448 10 K N 0.673 121.078 120.400 0.009 0.000 2.044 10 K HA -0.196 4.124 4.320 -0.000 0.000 0.210 10 K C 2.045 178.704 176.600 0.100 0.000 1.049 10 K CA 1.177 57.489 56.287 0.042 0.000 0.927 10 K CB -0.771 31.758 32.500 0.048 0.000 0.713 10 K HN 0.137 nan 8.250 nan 0.000 0.443 11 L N 0.527 121.882 121.223 0.220 0.000 1.951 11 L HA -0.249 4.091 4.340 -0.000 0.000 0.222 11 L C 1.995 178.977 176.870 0.187 0.000 1.078 11 L CA 2.612 57.634 54.840 0.303 0.000 0.778 11 L CB -1.376 41.017 42.059 0.556 0.000 0.893 11 L HN 0.211 nan 8.230 nan 0.000 0.436 12 A N -0.731 122.180 122.820 0.152 0.000 1.869 12 A HA -0.359 3.961 4.320 -0.000 0.000 0.218 12 A C 2.321 179.871 177.584 -0.057 0.000 1.203 12 A CA 2.288 54.295 52.037 -0.050 0.000 0.638 12 A CB -1.184 17.686 19.000 -0.216 0.000 0.831 12 A HN 0.715 nan 8.150 nan 0.000 0.450 13 E N -0.446 119.727 120.200 -0.044 0.000 2.108 13 E HA -0.262 4.088 4.350 -0.000 0.000 0.203 13 E C 1.980 178.551 176.600 -0.048 0.000 1.022 13 E CA 1.638 58.010 56.400 -0.047 0.000 0.823 13 E CB -0.274 29.406 29.700 -0.032 0.000 0.744 13 E HN 0.646 nan 8.360 nan 0.000 0.456 14 L N 0.124 121.320 121.223 -0.044 0.000 2.027 14 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 14 L C 2.492 179.283 176.870 -0.131 0.000 1.074 14 L CA 1.599 56.376 54.840 -0.105 0.000 0.745 14 L CB -0.491 41.489 42.059 -0.132 0.000 0.898 14 L HN 0.229 nan 8.230 nan 0.000 0.433 15 A N 0.008 122.785 122.820 -0.071 0.000 2.054 15 A HA -0.273 4.047 4.320 -0.000 0.000 0.223 15 A C 1.919 179.470 177.584 -0.055 0.000 1.169 15 A CA 2.478 54.487 52.037 -0.047 0.000 0.655 15 A CB -0.681 18.334 19.000 0.025 0.000 0.812 15 A HN 0.553 nan 8.150 nan 0.000 0.462 16 I N -2.019 118.519 120.570 -0.054 0.000 2.681 16 I HA 0.085 4.255 4.170 -0.000 0.000 0.247 16 I C 2.309 178.397 176.117 -0.049 0.000 1.091 16 I CA 0.883 62.161 61.300 -0.037 0.000 1.442 16 I CB -0.489 37.497 38.000 -0.025 0.000 1.219 16 I HN 0.120 nan 8.210 nan 0.000 0.451 17 R N -0.148 120.318 120.500 -0.056 0.000 2.293 17 R HA -0.031 4.309 4.340 -0.000 0.000 0.219 17 R C 1.322 177.581 176.300 -0.067 0.000 1.091 17 R CA 0.963 57.034 56.100 -0.048 0.000 1.004 17 R CB 0.172 30.449 30.300 -0.039 0.000 0.865 17 R HN 0.251 nan 8.270 nan 0.000 0.469 18 V N -3.213 116.630 119.914 -0.119 0.000 3.103 18 V HA 0.142 4.262 4.120 -0.000 0.000 0.229 18 V C 1.950 177.937 176.094 -0.178 0.000 1.304 18 V CA 0.856 63.059 62.300 -0.161 0.000 1.298 18 V CB -0.044 31.594 31.823 -0.309 0.000 1.093 18 V HN 0.343 nan 8.190 nan 0.000 0.489 19 G N 0.791 109.466 108.800 -0.209 0.000 2.480 19 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.216 19 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.216 19 G C 1.454 176.291 174.900 -0.104 0.000 1.200 19 G CA 1.374 46.376 45.100 -0.162 0.000 0.782 19 G HN 0.417 nan 8.290 nan 0.000 0.554 20 L N -0.901 120.282 121.223 -0.067 0.000 2.298 20 L HA 0.223 4.562 4.340 -0.000 0.000 0.209 20 L C 1.346 178.197 176.870 -0.032 0.000 1.084 20 L CA 0.573 55.391 54.840 -0.038 0.000 0.816 20 L CB -0.205 41.851 42.059 -0.005 0.000 0.967 20 L HN 0.356 nan 8.230 nan 0.000 0.460 21 N N 0.565 119.243 118.700 -0.036 0.000 2.754 21 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 21 N C -0.218 175.288 175.510 -0.006 0.000 1.093 21 N CA 0.095 53.131 53.050 -0.023 0.000 0.699 21 N CB -1.291 37.182 38.487 -0.024 0.000 1.016 21 N HN 0.118 nan 8.380 nan 0.000 0.552 22 L N 1.081 122.304 121.223 -0.000 0.000 2.706 22 L HA 0.005 4.344 4.340 -0.000 0.000 0.282 22 L C 0.771 177.653 176.870 0.020 0.000 1.219 22 L CA 1.120 55.968 54.840 0.015 0.000 0.935 22 L CB 0.033 42.104 42.059 0.020 0.000 1.204 22 L HN 0.273 nan 8.230 nan 0.000 0.491 23 E N 4.700 124.915 120.200 0.026 0.000 2.266 23 E HA 0.215 4.565 4.350 -0.000 0.000 0.277 23 E C -0.363 176.259 176.600 0.037 0.000 1.018 23 E CA -0.907 55.509 56.400 0.027 0.000 0.840 23 E CB 0.764 30.480 29.700 0.026 0.000 1.082 23 E HN 0.616 nan 8.360 nan 0.000 0.395 24 K N 2.269 122.690 120.400 0.036 0.000 2.550 24 K HA 0.037 4.357 4.320 -0.000 0.000 0.280 24 K C 0.621 177.251 176.600 0.049 0.000 0.987 24 K CA 0.572 56.886 56.287 0.045 0.000 1.048 24 K CB 0.083 32.605 32.500 0.037 0.000 0.879 24 K HN 0.711 nan 8.250 nan 0.000 0.491 25 G N 1.399 110.237 108.800 0.064 0.000 2.147 25 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.244 25 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.244 25 G C -0.255 174.684 174.900 0.065 0.000 1.005 25 G CA 0.555 45.694 45.100 0.065 0.000 0.713 25 G HN 0.800 nan 8.290 nan 0.000 0.515 26 Q N 0.010 119.851 119.800 0.068 0.000 2.293 26 Q HA 0.535 4.875 4.340 -0.000 0.000 0.261 26 Q C 0.398 176.439 176.000 0.068 0.000 0.960 26 Q CA -0.685 55.155 55.803 0.062 0.000 0.882 26 Q CB 0.899 29.669 28.738 0.053 0.000 1.275 26 Q HN 0.506 nan 8.270 nan 0.000 0.445 27 E N 1.931 122.169 120.200 0.064 0.000 2.392 27 E HA 0.238 4.588 4.350 -0.000 0.000 0.256 27 E C -1.289 175.320 176.600 0.016 0.000 1.145 27 E CA -0.344 56.088 56.400 0.053 0.000 0.929 27 E CB 0.904 30.634 29.700 0.050 0.000 0.998 27 E HN 0.397 nan 8.360 nan 0.000 0.442 28 V N 5.070 124.950 119.914 -0.057 0.000 2.439 28 V HA 0.258 4.378 4.120 -0.000 0.000 0.277 28 V C -0.169 175.740 176.094 -0.307 0.000 1.008 28 V CA -0.497 61.706 62.300 -0.162 0.000 0.846 28 V CB 0.776 32.464 31.823 -0.225 0.000 1.031 28 V HN 0.599 nan 8.190 nan 0.000 0.441 29 I N 3.668 124.164 120.570 -0.124 0.000 2.519 29 I HA 0.669 4.839 4.170 -0.000 0.000 0.287 29 I C 0.583 176.595 176.117 -0.174 0.000 1.047 29 I CA 0.106 61.332 61.300 -0.124 0.000 1.381 29 I CB 1.508 39.553 38.000 0.075 0.000 1.417 29 I HN 0.663 nan 8.210 nan 0.000 0.540 30 A N 4.357 127.028 122.820 -0.248 0.000 2.455 30 A HA 0.703 5.023 4.320 -0.000 0.000 0.300 30 A C -0.550 176.990 177.584 -0.074 0.000 1.040 30 A CA -0.503 51.431 52.037 -0.173 0.000 0.697 30 A CB 1.507 20.320 19.000 -0.312 0.000 1.265 30 A HN 0.621 nan 8.150 nan 0.000 0.407 31 T N 1.200 115.761 114.554 0.011 0.000 2.867 31 T HA 0.802 5.152 4.350 -0.000 0.000 0.282 31 T C 0.023 174.770 174.700 0.079 0.000 1.000 31 T CA 0.318 62.435 62.100 0.029 0.000 1.042 31 T CB 1.489 70.378 68.868 0.034 0.000 0.973 31 T HN 1.803 nan 8.240 nan 0.000 0.465 32 A N 3.691 126.584 122.820 0.121 0.000 2.586 32 A HA 0.753 5.072 4.320 -0.000 0.000 0.291 32 A C -3.259 174.464 177.584 0.231 0.000 1.062 32 A CA -1.598 50.559 52.037 0.199 0.000 0.666 32 A CB 0.987 20.179 19.000 0.320 0.000 1.281 32 A HN 0.536 nan 8.150 nan 0.000 0.421 33 P HA 0.356 nan 4.420 nan 0.000 0.293 33 P C 0.839 178.160 177.300 0.035 0.000 1.313 33 P CA -0.338 62.798 63.100 0.059 0.000 0.787 33 P CB 0.786 32.438 31.700 -0.079 0.000 0.910 34 I N 2.975 123.548 120.570 0.005 0.000 2.707 34 I HA -0.277 3.893 4.170 -0.000 0.000 0.266 34 I C 0.979 176.994 176.117 -0.170 0.000 1.215 34 I CA 1.518 62.704 61.300 -0.190 0.000 1.442 34 I CB 0.124 38.098 38.000 -0.043 0.000 1.108 34 I HN 0.409 nan 8.210 nan 0.000 0.464 35 E N 0.241 120.423 120.200 -0.031 0.000 2.463 35 E HA 0.175 4.525 4.350 -0.000 0.000 0.193 35 E C 0.867 177.496 176.600 0.049 0.000 1.041 35 E CA 0.467 56.885 56.400 0.029 0.000 0.879 35 E CB 0.451 30.234 29.700 0.138 0.000 0.997 35 E HN 0.480 nan 8.360 nan 0.000 0.478 36 A N 1.089 123.921 122.820 0.020 0.000 2.610 36 A HA 0.340 4.659 4.320 -0.000 0.000 0.290 36 A C 1.552 179.192 177.584 0.093 0.000 1.001 36 A CA -0.332 51.759 52.037 0.090 0.000 1.004 36 A CB -0.079 19.005 19.000 0.140 0.000 1.220 36 A HN 0.046 nan 8.150 nan 0.000 0.507 37 V N 0.596 120.480 119.914 -0.049 0.000 2.231 37 V HA -0.348 3.772 4.120 -0.000 0.000 0.250 37 V C 2.209 178.346 176.094 0.073 0.000 1.058 37 V CA 2.561 64.829 62.300 -0.053 0.000 1.022 37 V CB -0.685 31.057 31.823 -0.134 0.000 0.640 37 V HN 0.622 nan 8.190 nan 0.000 0.445 38 D N -0.844 119.590 120.400 0.058 0.000 2.218 38 D HA -0.248 4.392 4.640 -0.000 0.000 0.194 38 D C 1.878 178.228 176.300 0.084 0.000 1.007 38 D CA 1.890 55.925 54.000 0.058 0.000 0.879 38 D CB -0.255 40.579 40.800 0.056 0.000 0.918 38 D HN 0.506 nan 8.370 nan 0.000 0.449 39 F N 1.413 121.336 119.950 -0.045 0.000 2.098 39 F HA -0.158 4.369 4.527 -0.000 0.000 0.294 39 F C 2.366 178.162 175.800 -0.008 0.000 1.107 39 F CA 0.600 58.563 58.000 -0.061 0.000 1.234 39 F CB -0.602 38.367 39.000 -0.051 0.000 1.002 39 F HN -0.243 nan 8.300 nan 0.000 0.472 40 V N 1.246 121.240 119.914 0.133 0.000 2.233 40 V HA -0.433 3.687 4.120 -0.000 0.000 0.252 40 V C 2.528 178.526 176.094 -0.161 0.000 1.063 40 V CA 2.553 64.913 62.300 0.099 0.000 1.032 40 V CB -1.001 31.035 31.823 0.355 0.000 0.645 40 V HN 0.296 nan 8.190 nan 0.000 0.446 41 R N -0.746 119.694 120.500 -0.100 0.000 2.094 41 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 41 R C 2.340 178.472 176.300 -0.279 0.000 1.137 41 R CA 1.724 57.717 56.100 -0.180 0.000 0.943 41 R CB -0.713 29.545 30.300 -0.070 0.000 0.850 41 R HN 0.321 nan 8.270 nan 0.000 0.433 42 L N 1.375 122.446 121.223 -0.255 0.000 2.021 42 L HA -0.232 4.108 4.340 -0.000 0.000 0.215 42 L C 2.091 178.734 176.870 -0.377 0.000 1.074 42 L CA 1.809 56.475 54.840 -0.290 0.000 0.760 42 L CB -0.948 40.923 42.059 -0.312 0.000 0.889 42 L HN 0.273 nan 8.230 nan 0.000 0.433 43 L N -1.015 119.902 121.223 -0.510 0.000 1.961 43 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 43 L C 2.751 179.288 176.870 -0.556 0.000 1.072 43 L CA 1.392 55.955 54.840 -0.462 0.000 0.749 43 L CB -1.029 40.812 42.059 -0.363 0.000 0.889 43 L HN 0.289 nan 8.230 nan 0.000 0.432 44 A N 0.257 122.432 122.820 -1.074 0.000 1.893 44 A HA -0.405 3.915 4.320 -0.000 0.000 0.222 44 A C 2.208 179.417 177.584 -0.626 0.000 1.309 44 A CA 2.676 53.800 52.037 -1.522 0.000 0.681 44 A CB -1.138 17.020 19.000 -1.405 0.000 0.842 44 A HN 0.594 nan 8.150 nan 0.000 0.468 45 E N -0.785 119.212 120.200 -0.339 0.000 2.095 45 E HA -0.321 4.028 4.350 -0.000 0.000 0.212 45 E C 1.886 178.431 176.600 -0.092 0.000 1.044 45 E CA 1.953 58.285 56.400 -0.114 0.000 0.857 45 E CB -0.161 29.469 29.700 -0.116 0.000 0.764 45 E HN 0.459 nan 8.360 nan 0.000 0.462 46 K N -0.077 120.230 120.400 -0.154 0.000 2.211 46 K HA -0.071 4.249 4.320 -0.000 0.000 0.203 46 K C 2.007 178.559 176.600 -0.081 0.000 1.050 46 K CA 0.936 57.161 56.287 -0.103 0.000 0.945 46 K CB -0.382 32.046 32.500 -0.119 0.000 0.732 46 K HN 0.288 nan 8.250 nan 0.000 0.451 47 A N 0.619 123.349 122.820 -0.150 0.000 1.858 47 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 47 A C 2.007 179.569 177.584 -0.037 0.000 1.190 47 A CA 1.343 53.324 52.037 -0.094 0.000 0.617 47 A CB -0.762 18.184 19.000 -0.090 0.000 0.827 47 A HN 0.210 nan 8.150 nan 0.000 0.443 48 Y N -0.378 119.919 120.300 -0.005 0.000 2.242 48 Y HA -0.069 4.481 4.550 -0.000 0.000 0.291 48 Y C 2.490 178.385 175.900 -0.009 0.000 1.137 48 Y CA 1.219 59.322 58.100 0.005 0.000 1.181 48 Y CB -0.483 37.968 38.460 -0.016 0.000 0.989 48 Y HN 0.213 nan 8.280 nan 0.000 0.527 49 R N 0.146 120.722 120.500 0.126 0.000 2.303 49 R HA -0.135 4.205 4.340 -0.000 0.000 0.225 49 R C 1.167 177.495 176.300 0.046 0.000 1.114 49 R CA 1.005 57.141 56.100 0.060 0.000 1.007 49 R CB -0.007 30.304 30.300 0.018 0.000 0.861 49 R HN 0.313 nan 8.270 nan 0.000 0.471 50 E N -1.584 118.647 120.200 0.052 0.000 2.476 50 E HA 0.107 4.456 4.350 -0.000 0.000 0.199 50 E C 1.075 177.707 176.600 0.053 0.000 1.021 50 E CA 0.596 57.018 56.400 0.038 0.000 0.907 50 E CB 1.501 31.212 29.700 0.019 0.000 0.974 50 E HN 0.493 nan 8.360 nan 0.000 0.489 51 G N 0.931 109.783 108.800 0.086 0.000 2.624 51 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.190 51 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.190 51 G C 0.574 175.556 174.900 0.137 0.000 1.008 51 G CA -0.192 44.963 45.100 0.091 0.000 0.731 51 G HN 0.406 nan 8.290 nan 0.000 0.478 52 A N 1.075 123.988 122.820 0.156 0.000 2.600 52 A HA 0.437 4.757 4.320 -0.000 0.000 0.244 52 A C 1.636 179.432 177.584 0.355 0.000 1.016 52 A CA 1.777 53.927 52.037 0.188 0.000 0.778 52 A CB 0.115 19.153 19.000 0.063 0.000 0.920 52 A HN 1.768 nan 8.150 nan 0.000 0.513 53 S N 1.241 117.096 115.700 0.258 0.000 2.535 53 S HA 0.426 4.896 4.470 -0.000 0.000 0.214 53 S C 0.004 174.797 174.600 0.323 0.000 0.980 53 S CA 0.456 58.800 58.200 0.241 0.000 0.907 53 S CB -0.114 63.163 63.200 0.130 0.000 0.790 53 S HN 1.659 nan 8.310 nan 0.000 0.510 54 L N 0.087 121.558 121.223 0.413 0.000 3.111 54 L HA 0.480 4.819 4.340 -0.000 0.000 0.259 54 L C -2.227 174.766 176.870 0.205 0.000 0.946 54 L CA -0.610 54.462 54.840 0.385 0.000 1.119 54 L CB 0.884 43.059 42.059 0.193 0.000 1.698 54 L HN 0.192 nan 8.230 nan 0.000 0.540 55 F N 4.284 124.247 119.950 0.022 0.000 2.313 55 F HA 0.671 5.198 4.527 -0.000 0.000 0.369 55 F C 0.010 175.793 175.800 -0.029 0.000 1.109 55 F CA 0.036 57.942 58.000 -0.157 0.000 1.132 55 F CB 1.039 39.776 39.000 -0.438 0.000 1.291 55 F HN 0.547 nan 8.300 nan 0.000 0.496 56 T N 5.797 120.241 114.554 -0.184 0.000 2.758 56 T HA 0.530 4.880 4.350 -0.000 0.000 0.285 56 T C -0.473 174.087 174.700 -0.232 0.000 0.981 56 T CA -0.670 61.365 62.100 -0.108 0.000 0.965 56 T CB 1.051 69.873 68.868 -0.078 0.000 0.927 56 T HN 0.397 nan 8.240 nan 0.000 0.448 57 V N 1.413 121.214 119.914 -0.187 0.000 2.628 57 V HA 0.712 4.832 4.120 -0.000 0.000 0.306 57 V C -0.544 175.302 176.094 -0.412 0.000 1.045 57 V CA -1.107 61.005 62.300 -0.314 0.000 0.905 57 V CB 1.475 33.091 31.823 -0.344 0.000 0.997 57 V HN 0.858 nan 8.190 nan 0.000 0.436 58 I N 4.965 125.341 120.570 -0.323 0.000 2.359 58 I HA 0.408 4.578 4.170 -0.000 0.000 0.284 58 I C -0.979 175.033 176.117 -0.174 0.000 1.018 58 I CA -0.466 60.694 61.300 -0.232 0.000 1.173 58 I CB 1.158 39.089 38.000 -0.114 0.000 1.326 58 I HN 0.635 nan 8.210 nan 0.000 0.462 59 Y N 3.861 124.183 120.300 0.037 0.000 2.319 59 Y HA 0.455 5.005 4.550 -0.000 0.000 0.328 59 Y C 1.058 176.970 175.900 0.019 0.000 1.133 59 Y CA -0.848 57.274 58.100 0.037 0.000 1.265 59 Y CB 1.144 39.634 38.460 0.051 0.000 1.218 59 Y HN 0.516 nan 8.280 nan 0.000 0.508 60 G N 2.748 111.662 108.800 0.190 0.000 2.588 60 G HA2 0.285 4.244 3.960 -0.000 0.000 0.312 60 G HA3 0.285 4.244 3.960 -0.000 0.000 0.312 60 G C -1.386 173.557 174.900 0.071 0.000 1.257 60 G CA -0.544 44.611 45.100 0.090 0.000 0.994 60 G HN 0.516 nan 8.290 nan 0.000 0.498 61 D N 1.756 122.197 120.400 0.067 0.000 2.225 61 D HA 0.185 4.825 4.640 -0.000 0.000 0.248 61 D C 1.205 177.529 176.300 0.039 0.000 1.096 61 D CA -0.376 53.655 54.000 0.052 0.000 0.863 61 D CB 1.848 42.679 40.800 0.053 0.000 1.156 61 D HN 0.412 nan 8.370 nan 0.000 0.450 62 Q N 1.930 121.754 119.800 0.041 0.000 2.163 62 Q HA -0.049 4.291 4.340 -0.000 0.000 0.198 62 Q C 1.293 177.314 176.000 0.034 0.000 0.954 62 Q CA 0.411 56.235 55.803 0.035 0.000 0.851 62 Q CB 0.385 29.151 28.738 0.046 0.000 0.928 62 Q HN 0.514 nan 8.270 nan 0.000 0.459 63 E N 1.175 121.397 120.200 0.038 0.000 2.160 63 E HA -0.158 4.191 4.350 -0.000 0.000 0.195 63 E C 1.902 178.519 176.600 0.027 0.000 0.991 63 E CA 0.835 57.253 56.400 0.030 0.000 0.810 63 E CB -0.021 29.696 29.700 0.028 0.000 0.742 63 E HN 0.374 nan 8.360 nan 0.000 0.466 64 L N -0.157 121.085 121.223 0.031 0.000 2.017 64 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 64 L C 2.497 179.383 176.870 0.026 0.000 1.073 64 L CA 1.328 56.187 54.840 0.030 0.000 0.745 64 L CB -0.379 41.703 42.059 0.037 0.000 0.894 64 L HN 0.071 nan 8.230 nan 0.000 0.432 65 A N -0.360 122.475 122.820 0.025 0.000 1.968 65 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 65 A C 2.317 179.912 177.584 0.018 0.000 1.169 65 A CA 1.447 53.496 52.037 0.021 0.000 0.638 65 A CB -0.483 18.527 19.000 0.017 0.000 0.812 65 A HN 0.312 nan 8.150 nan 0.000 0.446 66 R N 0.093 120.604 120.500 0.019 0.000 2.091 66 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 66 R C 1.936 178.245 176.300 0.015 0.000 1.136 66 R CA 2.026 58.136 56.100 0.017 0.000 0.959 66 R CB -0.219 30.092 30.300 0.018 0.000 0.856 66 R HN 0.469 nan 8.270 nan 0.000 0.437 67 K N -0.466 119.944 120.400 0.017 0.000 2.366 67 K HA -0.090 4.229 4.320 -0.000 0.000 0.198 67 K C 2.068 178.677 176.600 0.015 0.000 1.044 67 K CA 0.673 56.969 56.287 0.015 0.000 0.973 67 K CB 0.027 32.537 32.500 0.016 0.000 0.767 67 K HN 0.161 nan 8.250 nan 0.000 0.475 68 R N 1.326 121.836 120.500 0.017 0.000 2.070 68 R HA -0.083 4.257 4.340 -0.000 0.000 0.227 68 R C 2.137 178.445 176.300 0.015 0.000 1.147 68 R CA 1.171 57.282 56.100 0.018 0.000 0.924 68 R CB -0.413 29.899 30.300 0.020 0.000 0.827 68 R HN 0.048 nan 8.270 nan 0.000 0.431 69 L N 0.690 121.922 121.223 0.014 0.000 2.051 69 L HA -0.225 4.115 4.340 -0.000 0.000 0.214 69 L C 2.681 179.557 176.870 0.009 0.000 1.076 69 L CA 1.677 56.524 54.840 0.011 0.000 0.758 69 L CB -0.574 41.490 42.059 0.010 0.000 0.890 69 L HN 0.416 nan 8.230 nan 0.000 0.433 70 A N -1.071 121.754 122.820 0.009 0.000 2.119 70 A HA 0.079 4.399 4.320 -0.000 0.000 0.216 70 A C 2.068 179.657 177.584 0.008 0.000 1.152 70 A CA 1.044 53.086 52.037 0.008 0.000 0.708 70 A CB -0.126 18.878 19.000 0.007 0.000 0.805 70 A HN 0.434 nan 8.150 nan 0.000 0.460 71 L N -2.098 119.130 121.223 0.009 0.000 2.766 71 L HA 0.332 4.672 4.340 -0.000 0.000 0.241 71 L C 1.258 178.134 176.870 0.010 0.000 1.080 71 L CA 0.147 54.992 54.840 0.009 0.000 0.909 71 L CB -0.007 42.058 42.059 0.010 0.000 1.277 71 L HN 0.243 nan 8.230 nan 0.000 0.510 72 A N 2.024 124.852 122.820 0.012 0.000 2.466 72 A HA 0.374 4.694 4.320 -0.000 0.000 0.238 72 A C -2.123 175.468 177.584 0.011 0.000 1.074 72 A CA -0.607 51.438 52.037 0.013 0.000 0.774 72 A CB -0.665 18.345 19.000 0.016 0.000 1.015 72 A HN 0.005 nan 8.150 nan 0.000 0.498 73 P HA 0.215 nan 4.420 nan 0.000 0.279 73 P C -0.323 176.983 177.300 0.010 0.000 1.239 73 P CA -0.262 62.844 63.100 0.010 0.000 0.789 73 P CB 0.786 32.491 31.700 0.009 0.000 0.933 74 E N 1.055 121.260 120.200 0.009 0.000 2.428 74 E HA -0.061 4.289 4.350 -0.000 0.000 0.257 74 E C 0.277 176.882 176.600 0.009 0.000 1.197 74 E CA 0.039 56.444 56.400 0.008 0.000 0.974 74 E CB 0.056 29.760 29.700 0.006 0.000 0.976 74 E HN 0.467 nan 8.360 nan 0.000 0.463 75 E N -1.085 119.121 120.200 0.010 0.000 3.065 75 E HA -0.283 4.067 4.350 -0.000 0.000 0.277 75 E C 0.604 177.211 176.600 0.013 0.000 1.008 75 E CA 0.449 56.855 56.400 0.010 0.000 0.864 75 E CB -1.141 28.564 29.700 0.008 0.000 1.439 75 E HN 0.748 nan 8.360 nan 0.000 0.445 76 G N -1.064 107.745 108.800 0.014 0.000 2.801 76 G HA2 0.198 4.158 3.960 -0.000 0.000 0.213 76 G HA3 0.198 4.158 3.960 -0.000 0.000 0.213 76 G C 0.981 175.894 174.900 0.021 0.000 1.052 76 G CA -0.187 44.923 45.100 0.017 0.000 0.868 76 G HN 0.047 nan 8.290 nan 0.000 0.589 77 L N 1.444 122.679 121.223 0.019 0.000 2.275 77 L HA 0.106 4.446 4.340 -0.000 0.000 0.215 77 L C 1.483 178.368 176.870 0.024 0.000 1.119 77 L CA 1.060 55.913 54.840 0.021 0.000 0.790 77 L CB -0.457 41.612 42.059 0.017 0.000 0.919 77 L HN 0.044 nan 8.230 nan 0.000 0.443 78 D N -0.505 119.909 120.400 0.023 0.000 2.420 78 D HA -0.106 4.534 4.640 -0.000 0.000 0.233 78 D C 0.656 176.976 176.300 0.033 0.000 1.017 78 D CA 0.718 54.733 54.000 0.025 0.000 0.951 78 D CB -0.077 40.736 40.800 0.021 0.000 0.877 78 D HN 0.068 nan 8.370 nan 0.000 0.528 79 K N 0.722 121.145 120.400 0.038 0.000 2.174 79 K HA 0.651 4.971 4.320 -0.000 0.000 0.275 79 K C -0.334 176.298 176.600 0.054 0.000 1.015 79 K CA -0.423 55.894 56.287 0.049 0.000 0.933 79 K CB 1.768 34.301 32.500 0.054 0.000 1.025 79 K HN -0.017 nan 8.250 nan 0.000 0.463 80 A N 3.579 126.436 122.820 0.061 0.000 2.498 80 A HA 0.575 4.895 4.320 -0.000 0.000 0.298 80 A C -2.491 175.085 177.584 -0.013 0.000 1.075 80 A CA -1.411 50.660 52.037 0.057 0.000 0.714 80 A CB 1.323 20.378 19.000 0.093 0.000 1.299 80 A HN 0.377 nan 8.150 nan 0.000 0.407 81 P HA 0.289 nan 4.420 nan 0.000 0.225 81 P C 0.944 177.750 177.300 -0.823 0.000 1.768 81 P CA 0.506 63.181 63.100 -0.709 0.000 0.943 81 P CB 0.356 31.441 31.700 -1.026 0.000 1.936 82 A N 1.819 124.457 122.820 -0.303 0.000 1.849 82 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 82 A C 1.996 179.463 177.584 -0.195 0.000 1.202 82 A CA 1.686 53.665 52.037 -0.097 0.000 0.629 82 A CB -1.804 17.229 19.000 0.055 0.000 0.834 82 A HN 0.525 nan 8.150 nan 0.000 0.447 83 W N -0.083 121.180 121.300 -0.061 0.000 2.302 83 W HA -0.262 4.397 4.660 -0.000 0.000 0.320 83 W C 1.693 178.147 176.519 -0.109 0.000 1.241 83 W CA 1.461 58.762 57.345 -0.074 0.000 1.264 83 W CB -1.661 27.754 29.460 -0.075 0.000 1.154 83 W HN 0.331 nan 8.180 nan 0.000 0.483 84 L N 0.955 121.505 121.223 -1.122 0.000 1.970 84 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 84 L C 2.855 179.442 176.870 -0.472 0.000 1.071 84 L CA 2.190 56.450 54.840 -0.967 0.000 0.751 84 L CB -1.478 39.596 42.059 -1.642 0.000 0.889 84 L HN 0.019 nan 8.230 nan 0.000 0.432 85 Y N 0.023 120.113 120.300 -0.350 0.000 2.097 85 Y HA -0.276 4.273 4.550 -0.000 0.000 0.282 85 Y C 2.592 178.378 175.900 -0.191 0.000 1.152 85 Y CA 1.434 59.429 58.100 -0.175 0.000 1.136 85 Y CB -0.456 37.975 38.460 -0.048 0.000 0.975 85 Y HN 0.302 nan 8.280 nan 0.000 0.498 86 E N -0.116 120.086 120.200 0.004 0.000 2.219 86 E HA -0.201 4.149 4.350 -0.000 0.000 0.198 86 E C 2.341 178.898 176.600 -0.072 0.000 0.998 86 E CA 0.815 57.194 56.400 -0.034 0.000 0.818 86 E CB -0.371 29.329 29.700 -0.000 0.000 0.741 86 E HN 0.615 nan 8.360 nan 0.000 0.477 87 G N 0.904 109.656 108.800 -0.080 0.000 2.396 87 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.214 87 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.214 87 G C 1.546 176.320 174.900 -0.209 0.000 1.166 87 G CA 0.253 45.298 45.100 -0.091 0.000 0.793 87 G HN 0.076 nan 8.290 nan 0.000 0.533 88 M N 1.031 120.457 119.600 -0.290 0.000 2.202 88 M HA -0.027 4.453 4.480 -0.000 0.000 0.262 88 M C 2.955 178.685 176.300 -0.949 0.000 1.063 88 M CA 1.220 56.154 55.300 -0.610 0.000 1.097 88 M CB -0.350 31.953 32.600 -0.495 0.000 1.382 88 M HN 0.320 nan 8.290 nan 0.000 0.413 89 A N 1.014 123.535 122.820 -0.498 0.000 1.828 89 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 89 A C 2.183 179.643 177.584 -0.206 0.000 1.203 89 A CA 1.470 53.323 52.037 -0.306 0.000 0.614 89 A CB -0.615 18.291 19.000 -0.157 0.000 0.844 89 A HN 0.329 nan 8.150 nan 0.000 0.445 90 R N -0.288 120.123 120.500 -0.148 0.000 2.159 90 R HA -0.267 4.073 4.340 -0.000 0.000 0.249 90 R C 2.401 178.660 176.300 -0.069 0.000 1.136 90 R CA 1.823 57.876 56.100 -0.078 0.000 0.951 90 R CB -1.686 28.576 30.300 -0.063 0.000 0.876 90 R HN 0.591 nan 8.270 nan 0.000 0.440 91 A N 0.824 123.556 122.820 -0.147 0.000 1.903 91 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 91 A C 2.352 179.974 177.584 0.063 0.000 1.191 91 A CA 1.735 53.715 52.037 -0.095 0.000 0.638 91 A CB -0.922 17.956 19.000 -0.203 0.000 0.823 91 A HN 0.352 nan 8.150 nan 0.000 0.451 92 F N -0.716 119.217 119.950 -0.028 0.000 2.075 92 F HA -0.204 4.323 4.527 -0.000 0.000 0.297 92 F C 2.787 178.579 175.800 -0.013 0.000 1.113 92 F CA 1.245 59.229 58.000 -0.028 0.000 1.218 92 F CB -0.285 38.675 39.000 -0.067 0.000 0.984 92 F HN 0.136 nan 8.300 nan 0.000 0.472 93 R N 0.487 121.095 120.500 0.180 0.000 2.127 93 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 93 R C 1.595 177.941 176.300 0.076 0.000 1.134 93 R CA 1.430 57.588 56.100 0.097 0.000 0.975 93 R CB -0.460 29.871 30.300 0.051 0.000 0.865 93 R HN 0.418 nan 8.270 nan 0.000 0.447 94 E N -0.801 119.441 120.200 0.070 0.000 2.511 94 E HA -0.003 4.347 4.350 -0.000 0.000 0.196 94 E C 0.806 177.446 176.600 0.066 0.000 1.066 94 E CA 0.410 56.843 56.400 0.054 0.000 0.871 94 E CB 0.481 30.202 29.700 0.036 0.000 0.863 94 E HN 0.594 nan 8.360 nan 0.000 0.520 95 G N 0.641 109.496 108.800 0.092 0.000 2.211 95 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.201 95 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.201 95 G C 0.351 175.313 174.900 0.103 0.000 0.997 95 G CA -0.221 44.931 45.100 0.087 0.000 0.652 95 G HN 0.386 nan 8.290 nan 0.000 0.500 96 A N 0.838 123.742 122.820 0.141 0.000 2.491 96 A HA 0.791 5.111 4.320 -0.000 0.000 0.261 96 A C 1.141 178.833 177.584 0.179 0.000 1.101 96 A CA 1.198 53.331 52.037 0.159 0.000 0.772 96 A CB 0.137 19.241 19.000 0.174 0.000 1.043 96 A HN 2.077 nan 8.150 nan 0.000 0.501 97 A N 2.930 125.809 122.820 0.098 0.000 2.409 97 A HA 0.524 4.844 4.320 -0.000 0.000 0.246 97 A C 0.855 178.465 177.584 0.044 0.000 1.099 97 A CA -0.052 52.018 52.037 0.055 0.000 0.789 97 A CB 0.184 19.208 19.000 0.039 0.000 1.053 97 A HN 0.901 nan 8.150 nan 0.000 0.503 98 R N 1.151 121.648 120.500 -0.006 0.000 2.625 98 R HA 0.332 4.672 4.340 -0.000 0.000 0.286 98 R C -1.778 174.561 176.300 0.065 0.000 1.406 98 R CA -0.496 55.591 56.100 -0.021 0.000 1.052 98 R CB 0.505 30.563 30.300 -0.403 0.000 1.203 98 R HN 0.685 nan 8.270 nan 0.000 0.502 99 L N 2.575 123.818 121.223 0.033 0.000 2.456 99 L HA 0.764 5.104 4.340 -0.000 0.000 0.257 99 L C -0.934 175.987 176.870 0.085 0.000 1.162 99 L CA 0.140 55.020 54.840 0.068 0.000 0.808 99 L CB 1.543 43.619 42.059 0.029 0.000 1.136 99 L HN 0.709 nan 8.230 nan 0.000 0.466 100 A N 3.229 126.127 122.820 0.129 0.000 2.500 100 A HA 0.563 4.883 4.320 -0.000 0.000 0.288 100 A C -1.496 176.176 177.584 0.147 0.000 1.045 100 A CA -0.534 51.577 52.037 0.123 0.000 0.830 100 A CB 0.652 19.725 19.000 0.121 0.000 1.337 100 A HN 0.438 nan 8.150 nan 0.000 0.400 101 V N 2.966 122.972 119.914 0.153 0.000 2.461 101 V HA 0.608 4.728 4.120 -0.000 0.000 0.275 101 V C 0.734 176.864 176.094 0.060 0.000 1.047 101 V CA 0.464 62.866 62.300 0.170 0.000 0.955 101 V CB 1.293 33.271 31.823 0.258 0.000 0.988 101 V HN 1.157 nan 8.190 nan 0.000 0.471 102 S N 2.893 118.593 115.700 -0.000 0.000 2.600 102 S HA 0.943 5.413 4.470 -0.000 0.000 0.300 102 S C -0.105 174.289 174.600 -0.342 0.000 1.087 102 S CA -0.168 57.960 58.200 -0.119 0.000 0.965 102 S CB 2.144 65.315 63.200 -0.048 0.000 1.089 102 S HN 1.845 nan 8.310 nan 0.000 0.496 103 G N 0.446 108.939 108.800 -0.513 0.000 2.246 103 G HA2 0.307 4.267 3.960 -0.000 0.000 0.196 103 G HA3 0.307 4.267 3.960 -0.000 0.000 0.196 103 G C -0.655 173.743 174.900 -0.836 0.000 2.264 103 G CA -0.193 44.309 45.100 -0.997 0.000 1.089 103 G HN 0.949 nan 8.290 nan 0.000 0.599 104 S N 0.171 115.501 115.700 -0.617 0.000 2.664 104 S HA 0.684 5.154 4.470 -0.000 0.000 0.304 104 S C -0.576 173.977 174.600 -0.078 0.000 1.099 104 S CA -0.446 57.501 58.200 -0.422 0.000 1.003 104 S CB 1.900 64.977 63.200 -0.206 0.000 1.092 104 S HN 0.670 nan 8.310 nan 0.000 0.525 105 D N 2.513 122.977 120.400 0.107 0.000 2.380 105 D HA 0.377 5.016 4.640 -0.000 0.000 0.230 105 D C -0.987 175.396 176.300 0.138 0.000 1.154 105 D CA -2.159 51.995 54.000 0.258 0.000 0.859 105 D CB 1.336 42.322 40.800 0.308 0.000 1.045 105 D HN 0.245 nan 8.370 nan 0.000 0.495 106 P HA -0.199 nan 4.420 nan 0.000 0.216 106 P C 0.163 177.485 177.300 0.038 0.000 1.153 106 P CA 1.085 64.234 63.100 0.081 0.000 0.858 106 P CB 0.178 31.920 31.700 0.069 0.000 0.789 107 K N -0.200 120.211 120.400 0.017 0.000 2.911 107 K HA 0.324 4.644 4.320 -0.000 0.000 0.239 107 K C 1.438 178.047 176.600 0.015 0.000 1.090 107 K CA -0.047 56.240 56.287 -0.000 0.000 1.225 107 K CB -0.098 32.383 32.500 -0.032 0.000 1.087 107 K HN 0.075 nan 8.250 nan 0.000 0.464 108 A N 0.356 123.196 122.820 0.033 0.000 1.956 108 A HA 0.078 4.398 4.320 -0.000 0.000 0.212 108 A C 1.527 179.125 177.584 0.022 0.000 1.188 108 A CA 0.466 52.525 52.037 0.036 0.000 0.675 108 A CB 0.075 19.109 19.000 0.057 0.000 0.845 108 A HN 0.313 nan 8.150 nan 0.000 0.455 109 L N 0.463 121.697 121.223 0.018 0.000 2.653 109 L HA 0.171 4.511 4.340 -0.000 0.000 0.232 109 L C 0.728 177.602 176.870 0.006 0.000 1.169 109 L CA -0.150 54.697 54.840 0.012 0.000 0.951 109 L CB -0.022 42.044 42.059 0.012 0.000 1.181 109 L HN 0.409 nan 8.230 nan 0.000 0.460 110 E N 0.668 120.871 120.200 0.004 0.000 2.373 110 E HA 0.231 4.580 4.350 -0.000 0.000 0.267 110 E C 0.986 177.585 176.600 -0.003 0.000 1.032 110 E CA 0.665 57.064 56.400 -0.002 0.000 0.889 110 E CB 0.699 30.394 29.700 -0.008 0.000 0.984 110 E HN 0.286 nan 8.360 nan 0.000 0.425 111 G N 3.570 112.367 108.800 -0.004 0.000 2.141 111 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 111 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 111 G C -0.178 174.721 174.900 -0.002 0.000 0.982 111 G CA 0.270 45.368 45.100 -0.004 0.000 0.662 111 G HN 0.423 nan 8.290 nan 0.000 0.527 112 L N 1.171 122.394 121.223 -0.001 0.000 2.365 112 L HA 0.494 4.834 4.340 -0.000 0.000 0.273 112 L C -1.850 175.020 176.870 -0.000 0.000 1.000 112 L CA -2.487 52.353 54.840 0.001 0.000 0.819 112 L CB 2.113 44.174 42.059 0.003 0.000 1.284 112 L HN -0.119 nan 8.230 nan 0.000 0.418 113 P HA 0.018 nan 4.420 nan 0.000 0.250 113 P C -2.300 175.000 177.300 -0.001 0.000 1.161 113 P CA -0.807 62.292 63.100 -0.001 0.000 0.863 113 P CB 0.198 31.898 31.700 -0.001 0.000 0.827 114 P HA -0.161 nan 4.420 nan 0.000 0.222 114 P C 1.512 178.810 177.300 -0.003 0.000 1.142 114 P CA 1.166 64.264 63.100 -0.003 0.000 0.788 114 P CB 0.115 31.812 31.700 -0.005 0.000 0.767 115 E N -0.129 120.069 120.200 -0.003 0.000 2.077 115 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 115 E C 1.743 178.343 176.600 -0.000 0.000 0.989 115 E CA 1.186 57.585 56.400 -0.002 0.000 0.800 115 E CB -0.038 29.661 29.700 -0.002 0.000 0.746 115 E HN 0.232 nan 8.360 nan 0.000 0.452 116 K N -0.109 120.291 120.400 0.001 0.000 1.991 116 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 116 K C 2.149 178.752 176.600 0.004 0.000 1.045 116 K CA 1.241 57.530 56.287 0.004 0.000 0.937 116 K CB -0.194 32.308 32.500 0.004 0.000 0.720 116 K HN -0.015 nan 8.250 nan 0.000 0.438 117 V N 1.476 121.392 119.914 0.003 0.000 2.363 117 V HA -0.301 3.819 4.120 -0.000 0.000 0.254 117 V C 2.326 178.421 176.094 0.002 0.000 1.074 117 V CA 2.255 64.557 62.300 0.003 0.000 1.069 117 V CB -1.317 30.508 31.823 0.003 0.000 0.659 117 V HN 0.567 nan 8.190 nan 0.000 0.455 118 G N -0.783 108.017 108.800 0.001 0.000 2.434 118 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.214 118 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.214 118 G C 1.641 176.543 174.900 0.002 0.000 1.202 118 G CA 0.739 45.839 45.100 0.000 0.000 0.788 118 G HN 0.419 nan 8.290 nan 0.000 0.539 119 R N 0.406 120.908 120.500 0.004 0.000 2.185 119 R HA -0.114 4.226 4.340 -0.000 0.000 0.247 119 R C 2.624 178.929 176.300 0.009 0.000 1.159 119 R CA 1.532 57.636 56.100 0.006 0.000 0.988 119 R CB -0.179 30.125 30.300 0.006 0.000 0.871 119 R HN 0.375 nan 8.270 nan 0.000 0.458 120 A N -0.614 122.211 122.820 0.009 0.000 1.911 120 A HA -0.077 4.243 4.320 -0.000 0.000 0.212 120 A C 1.925 179.515 177.584 0.010 0.000 1.189 120 A CA 0.621 52.665 52.037 0.012 0.000 0.639 120 A CB -0.239 18.768 19.000 0.012 0.000 0.839 120 A HN 0.380 nan 8.150 nan 0.000 0.449 121 Q N -0.068 119.733 119.800 0.002 0.000 2.172 121 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 121 Q C 1.672 177.669 176.000 -0.005 0.000 0.964 121 Q CA 1.158 56.957 55.803 -0.007 0.000 0.855 121 Q CB -0.043 28.689 28.738 -0.011 0.000 0.918 121 Q HN 0.622 nan 8.270 nan 0.000 0.444 122 K N -0.420 119.981 120.400 0.001 0.000 2.280 122 K HA -0.090 4.229 4.320 -0.000 0.000 0.202 122 K C 1.742 178.347 176.600 0.008 0.000 1.047 122 K CA 0.961 57.249 56.287 0.003 0.000 0.942 122 K CB 0.077 32.580 32.500 0.004 0.000 0.739 122 K HN 0.159 nan 8.250 nan 0.000 0.457 123 A N 0.895 123.723 122.820 0.013 0.000 1.984 123 A HA -0.070 4.250 4.320 -0.000 0.000 0.214 123 A C 1.810 179.414 177.584 0.034 0.000 1.173 123 A CA 0.928 52.979 52.037 0.023 0.000 0.673 123 A CB -0.334 18.682 19.000 0.028 0.000 0.830 123 A HN 0.222 nan 8.150 nan 0.000 0.453 124 N N 0.762 119.478 118.700 0.026 0.000 2.039 124 N HA -0.100 4.639 4.740 -0.000 0.000 0.193 124 N C 1.804 177.308 175.510 -0.010 0.000 1.044 124 N CA 2.012 55.081 53.050 0.031 0.000 0.847 124 N CB -0.347 38.136 38.487 -0.006 0.000 1.030 124 N HN 0.306 nan 8.380 nan 0.000 0.422 125 A N 0.388 123.192 122.820 -0.026 0.000 2.032 125 A HA -0.168 4.152 4.320 -0.000 0.000 0.221 125 A C 2.183 179.769 177.584 0.003 0.000 1.165 125 A CA 1.354 53.386 52.037 -0.010 0.000 0.645 125 A CB -0.578 18.419 19.000 -0.006 0.000 0.807 125 A HN 0.352 nan 8.150 nan 0.000 0.453 126 R N -1.071 119.434 120.500 0.009 0.000 2.115 126 R HA -0.038 4.302 4.340 -0.000 0.000 0.230 126 R C 2.307 178.617 176.300 0.017 0.000 1.111 126 R CA 1.198 57.304 56.100 0.010 0.000 0.976 126 R CB -0.238 30.072 30.300 0.016 0.000 0.870 126 R HN 0.538 nan 8.270 nan 0.000 0.445 127 A N -0.741 122.109 122.820 0.050 0.000 1.997 127 A HA -0.092 4.228 4.320 -0.000 0.000 0.212 127 A C 1.717 179.343 177.584 0.069 0.000 1.178 127 A CA 0.317 52.409 52.037 0.091 0.000 0.698 127 A CB -0.374 18.735 19.000 0.181 0.000 0.842 127 A HN 0.379 nan 8.150 nan 0.000 0.458 128 Y N 1.104 121.268 120.300 -0.227 0.000 2.352 128 Y HA -0.141 4.409 4.550 -0.000 0.000 0.292 128 Y C 2.119 177.870 175.900 -0.248 0.000 1.136 128 Y CA 1.649 59.468 58.100 -0.468 0.000 1.227 128 Y CB -0.294 37.708 38.460 -0.763 0.000 0.991 128 Y HN 0.356 nan 8.280 nan 0.000 0.545 129 K N 0.566 120.845 120.400 -0.202 0.000 2.044 129 K HA -0.258 4.062 4.320 -0.000 0.000 0.224 129 K C -0.701 175.720 176.600 -0.298 0.000 1.056 129 K CA 2.574 58.725 56.287 -0.226 0.000 0.962 129 K CB -1.344 31.089 32.500 -0.112 0.000 0.730 129 K HN 0.254 nan 8.250 nan 0.000 0.453 130 P HA -0.189 nan 4.420 nan 0.000 0.218 130 P C 0.836 177.982 177.300 -0.257 0.000 1.146 130 P CA 2.004 64.989 63.100 -0.191 0.000 0.813 130 P CB -0.035 31.593 31.700 -0.121 0.000 0.778 131 A N 0.240 122.799 122.820 -0.435 0.000 1.835 131 A HA -0.115 4.205 4.320 -0.000 0.000 0.213 131 A C 2.265 179.537 177.584 -0.520 0.000 1.210 131 A CA 1.278 53.033 52.037 -0.471 0.000 0.605 131 A CB -1.667 16.865 19.000 -0.779 0.000 0.860 131 A HN 0.163 nan 8.150 nan 0.000 0.447 132 L N 0.306 121.002 121.223 -0.878 0.000 2.011 132 L HA -0.305 4.035 4.340 -0.000 0.000 0.225 132 L C 2.220 178.848 176.870 -0.405 0.000 1.084 132 L CA 2.873 57.363 54.840 -0.584 0.000 0.791 132 L CB -0.844 40.959 42.059 -0.427 0.000 0.898 132 L HN 0.594 nan 8.230 nan 0.000 0.440 133 E N -0.862 119.149 120.200 -0.314 0.000 2.086 133 E HA -0.322 4.028 4.350 -0.000 0.000 0.200 133 E C 2.095 178.564 176.600 -0.219 0.000 1.012 133 E CA 1.431 57.696 56.400 -0.226 0.000 0.812 133 E CB -0.367 29.235 29.700 -0.164 0.000 0.743 133 E HN 0.721 nan 8.360 nan 0.000 0.453 134 A N 0.484 123.188 122.820 -0.193 0.000 1.972 134 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 134 A C 2.050 179.464 177.584 -0.283 0.000 1.169 134 A CA 1.196 53.157 52.037 -0.126 0.000 0.635 134 A CB -0.363 18.673 19.000 0.060 0.000 0.810 134 A HN 0.190 nan 8.150 nan 0.000 0.446 135 I N -1.608 118.665 120.570 -0.496 0.000 2.628 135 I HA -0.107 4.063 4.170 -0.000 0.000 0.255 135 I C 2.479 178.067 176.117 -0.881 0.000 1.119 135 I CA 1.232 61.977 61.300 -0.925 0.000 1.448 135 I CB -0.659 36.588 38.000 -1.254 0.000 1.133 135 I HN 0.175 nan 8.210 nan 0.000 0.438 136 T N 0.071 114.248 114.554 -0.629 0.000 2.635 136 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 136 T C 1.032 175.476 174.700 -0.426 0.000 1.040 136 T CA 1.242 63.045 62.100 -0.496 0.000 1.156 136 T CB -0.289 68.384 68.868 -0.325 0.000 0.863 136 T HN 0.279 nan 8.240 nan 0.000 0.430 137 E N 1.084 121.123 120.200 -0.270 0.000 1.893 137 E HA 0.158 4.507 4.350 -0.000 0.000 0.269 137 E C -0.981 175.596 176.600 -0.038 0.000 1.129 137 E CA -0.485 55.867 56.400 -0.080 0.000 0.904 137 E CB -0.234 29.439 29.700 -0.045 0.000 1.077 137 E HN 0.335 nan 8.360 nan 0.000 0.407 138 F N 3.603 123.621 119.950 0.114 0.000 2.355 138 F HA -0.160 4.367 4.527 -0.000 0.000 0.365 138 F C 1.579 177.436 175.800 0.095 0.000 1.075 138 F CA 0.169 58.275 58.000 0.177 0.000 0.959 138 F CB -0.083 39.016 39.000 0.165 0.000 0.913 138 F HN 0.339 nan 8.300 nan 0.000 0.539 139 V N -0.942 119.077 119.914 0.175 0.000 2.908 139 V HA 0.181 4.301 4.120 -0.000 0.000 0.240 139 V C 0.759 176.929 176.094 0.127 0.000 1.117 139 V CA 0.844 63.215 62.300 0.119 0.000 1.133 139 V CB 0.103 31.963 31.823 0.062 0.000 0.857 139 V HN 0.539 nan 8.190 nan 0.000 0.478 140 T N 1.281 115.909 114.554 0.123 0.000 2.940 140 T HA 0.488 4.838 4.350 -0.000 0.000 0.288 140 T C -0.447 174.377 174.700 0.207 0.000 1.045 140 T CA -0.537 61.632 62.100 0.115 0.000 1.018 140 T CB 1.348 70.237 68.868 0.035 0.000 1.151 140 T HN 0.582 nan 8.240 nan 0.000 0.529 141 N N 1.859 120.641 118.700 0.137 0.000 2.401 141 N HA 0.163 4.903 4.740 -0.000 0.000 0.255 141 N C -0.442 175.146 175.510 0.131 0.000 1.110 141 N CA -0.757 52.357 53.050 0.107 0.000 0.949 141 N CB 0.580 39.089 38.487 0.036 0.000 1.110 141 N HN 0.897 nan 8.380 nan 0.000 0.490 142 W N 1.231 122.526 121.300 -0.008 0.000 2.820 142 W HA 0.724 5.384 4.660 -0.000 0.000 0.350 142 W C -1.194 175.333 176.519 0.015 0.000 1.116 142 W CA -0.883 56.425 57.345 -0.062 0.000 1.146 142 W CB 0.525 29.877 29.460 -0.180 0.000 1.433 142 W HN 0.242 nan 8.180 nan 0.000 0.561 143 T N 1.323 116.002 114.554 0.209 0.000 2.731 143 T HA 0.615 4.965 4.350 -0.000 0.000 0.300 143 T C -1.143 173.703 174.700 0.244 0.000 1.283 143 T CA -0.757 61.388 62.100 0.074 0.000 1.005 143 T CB 2.125 71.002 68.868 0.016 0.000 1.420 143 T HN 0.373 nan 8.240 nan 0.000 0.503 144 I N 1.708 122.388 120.570 0.183 0.000 2.563 144 I HA 0.367 4.536 4.170 -0.000 0.000 0.281 144 I C -1.055 175.176 176.117 0.191 0.000 1.110 144 I CA -0.652 60.776 61.300 0.213 0.000 1.073 144 I CB 1.656 39.809 38.000 0.255 0.000 1.215 144 I HN 0.251 nan 8.210 nan 0.000 0.460 145 V N 7.836 127.871 119.914 0.201 0.000 2.713 145 V HA 0.670 4.789 4.120 -0.000 0.000 0.307 145 V C -2.382 173.843 176.094 0.218 0.000 1.052 145 V CA -1.484 60.961 62.300 0.241 0.000 0.967 145 V CB 2.174 34.186 31.823 0.316 0.000 1.019 145 V HN 0.528 nan 8.190 nan 0.000 0.459 146 P HA 0.567 nan 4.420 nan 0.000 0.327 146 P C -1.662 175.572 177.300 -0.110 0.000 1.559 146 P CA -0.589 62.503 63.100 -0.015 0.000 1.277 146 P CB 2.460 34.127 31.700 -0.055 0.000 1.665 147 F N 1.895 121.601 119.950 -0.406 0.000 2.626 147 F HA 0.671 5.197 4.527 -0.000 0.000 0.311 147 F C 0.125 175.736 175.800 -0.316 0.000 1.088 147 F CA -0.363 57.365 58.000 -0.454 0.000 0.949 147 F CB 2.087 40.550 39.000 -0.895 0.000 1.322 147 F HN 0.592 nan 8.300 nan 0.000 0.461 148 A N 2.307 124.835 122.820 -0.486 0.000 2.749 148 A HA 0.163 4.483 4.320 -0.000 0.000 0.279 148 A C -1.003 176.674 177.584 0.155 0.000 1.470 148 A CA 1.528 53.533 52.037 -0.053 0.000 1.404 148 A CB -0.586 18.455 19.000 0.068 0.000 1.152 148 A HN 1.320 nan 8.150 nan 0.000 0.551 149 H N -1.742 117.363 119.070 0.058 0.000 3.069 149 H HA 0.354 4.910 4.556 -0.000 0.000 0.294 149 H C -2.855 172.524 175.328 0.086 0.000 1.144 149 H CA -0.549 55.516 56.048 0.028 0.000 1.579 149 H CB 0.841 30.536 29.762 -0.111 0.000 2.174 149 H HN 0.218 nan 8.280 nan 0.000 0.456 150 P HA 0.098 nan 4.420 nan 0.000 0.250 150 P C 0.709 177.873 177.300 -0.227 0.000 1.239 150 P CA 1.581 64.545 63.100 -0.227 0.000 0.756 150 P CB 0.056 31.626 31.700 -0.218 0.000 1.013 151 G N -3.940 104.724 108.800 -0.227 0.000 3.274 151 G HA2 0.017 3.976 3.960 -0.000 0.000 0.250 151 G HA3 0.017 3.976 3.960 -0.000 0.000 0.250 151 G C 0.461 175.555 174.900 0.324 0.000 1.024 151 G CA -0.092 45.047 45.100 0.064 0.000 0.840 151 G HN 0.173 nan 8.290 nan 0.000 0.522 152 W N 0.252 121.584 121.300 0.054 0.000 3.954 152 W HA 0.435 5.095 4.660 -0.000 0.000 0.217 152 W C 2.337 178.892 176.519 0.059 0.000 0.896 152 W CA 0.922 58.307 57.345 0.066 0.000 2.196 152 W CB -0.112 29.402 29.460 0.091 0.000 1.005 152 W HN 0.079 nan 8.180 nan 0.000 0.782 153 A N 0.313 123.320 122.820 0.311 0.000 2.076 153 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 153 A C 1.915 179.571 177.584 0.120 0.000 1.160 153 A CA 1.585 53.736 52.037 0.189 0.000 0.653 153 A CB -0.574 18.456 19.000 0.050 0.000 0.801 153 A HN 0.293 nan 8.150 nan 0.000 0.455 154 R N -1.445 119.097 120.500 0.071 0.000 2.276 154 R HA 0.204 4.544 4.340 -0.000 0.000 0.196 154 R C 1.686 177.968 176.300 -0.029 0.000 0.961 154 R CA 0.785 56.890 56.100 0.009 0.000 1.024 154 R CB -0.007 30.280 30.300 -0.023 0.000 0.940 154 R HN 0.500 nan 8.270 nan 0.000 0.480 155 A N -0.744 122.046 122.820 -0.049 0.000 2.026 155 A HA 0.104 4.424 4.320 -0.000 0.000 0.201 155 A C 1.825 179.248 177.584 -0.268 0.000 1.318 155 A CA -0.094 51.807 52.037 -0.228 0.000 0.857 155 A CB 0.139 18.938 19.000 -0.334 0.000 0.939 155 A HN 0.077 nan 8.150 nan 0.000 0.476 156 V N -0.384 119.427 119.914 -0.172 0.000 2.261 156 V HA -0.080 4.040 4.120 -0.000 0.000 0.246 156 V C 0.527 176.398 176.094 -0.372 0.000 1.047 156 V CA 1.274 63.412 62.300 -0.270 0.000 1.015 156 V CB -0.676 30.916 31.823 -0.384 0.000 0.642 156 V HN 0.431 nan 8.190 nan 0.000 0.446 157 F N -0.159 119.721 119.950 -0.117 0.000 2.426 157 F HA 0.450 4.977 4.527 -0.000 0.000 0.348 157 F C -2.176 173.570 175.800 -0.091 0.000 1.124 157 F CA -2.330 55.612 58.000 -0.097 0.000 1.008 157 F CB 0.982 39.925 39.000 -0.095 0.000 1.139 157 F HN -0.033 nan 8.300 nan 0.000 0.452 158 P HA 0.123 nan 4.420 nan 0.000 0.249 158 P C 0.602 177.918 177.300 0.027 0.000 1.544 158 P CA 0.017 63.128 63.100 0.018 0.000 0.932 158 P CB 0.359 32.048 31.700 -0.018 0.000 1.524 159 G N 0.658 109.497 108.800 0.064 0.000 2.778 159 G HA2 0.053 4.013 3.960 -0.000 0.000 0.287 159 G HA3 0.053 4.013 3.960 -0.000 0.000 0.287 159 G C 0.952 175.835 174.900 -0.028 0.000 0.747 159 G CA -0.192 44.919 45.100 0.017 0.000 1.961 159 G HN 0.169 nan 8.290 nan 0.000 0.539 160 L N 1.489 122.697 121.223 -0.025 0.000 2.542 160 L HA -0.221 4.119 4.340 -0.000 0.000 0.239 160 L C -0.763 176.074 176.870 -0.055 0.000 1.492 160 L CA 1.558 56.377 54.840 -0.036 0.000 0.776 160 L CB -1.730 40.310 42.059 -0.032 0.000 1.200 160 L HN 0.339 nan 8.230 nan 0.000 0.399 161 P HA -0.150 nan 4.420 nan 0.000 0.243 161 P C 0.249 177.480 177.300 -0.115 0.000 1.107 161 P CA 1.033 64.077 63.100 -0.093 0.000 0.848 161 P CB 0.257 31.888 31.700 -0.114 0.000 0.771 162 E N 3.282 123.426 120.200 -0.094 0.000 2.072 162 E HA -0.219 4.131 4.350 -0.000 0.000 0.190 162 E C 1.623 178.143 176.600 -0.133 0.000 0.982 162 E CA 0.677 57.019 56.400 -0.098 0.000 0.803 162 E CB 0.032 29.690 29.700 -0.070 0.000 0.755 162 E HN 0.516 nan 8.360 nan 0.000 0.453 163 E N 0.470 120.598 120.200 -0.121 0.000 2.118 163 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 163 E C 1.811 178.250 176.600 -0.268 0.000 0.992 163 E CA 1.443 57.757 56.400 -0.142 0.000 0.804 163 E CB 0.030 29.675 29.700 -0.090 0.000 0.741 163 E HN 0.297 nan 8.360 nan 0.000 0.458 164 E N -1.027 119.014 120.200 -0.265 0.000 2.400 164 E HA 0.035 4.385 4.350 -0.000 0.000 0.195 164 E C 1.695 178.023 176.600 -0.454 0.000 1.012 164 E CA 0.514 56.697 56.400 -0.362 0.000 0.875 164 E CB 0.126 29.676 29.700 -0.250 0.000 0.859 164 E HN 0.323 nan 8.360 nan 0.000 0.498 165 A N 0.457 123.063 122.820 -0.358 0.000 1.855 165 A HA -0.122 4.197 4.320 -0.000 0.000 0.215 165 A C 2.301 179.615 177.584 -0.449 0.000 1.191 165 A CA 1.259 53.068 52.037 -0.379 0.000 0.613 165 A CB -0.735 18.167 19.000 -0.164 0.000 0.829 165 A HN 0.189 nan 8.150 nan 0.000 0.442 166 V N -0.049 119.640 119.914 -0.374 0.000 2.287 166 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 166 V C 2.584 178.124 176.094 -0.924 0.000 1.053 166 V CA 2.361 64.432 62.300 -0.381 0.000 1.027 166 V CB -0.824 30.873 31.823 -0.211 0.000 0.646 166 V HN 0.564 nan 8.190 nan 0.000 0.447 167 R N -0.955 118.741 120.500 -1.340 0.000 2.185 167 R HA -0.255 4.085 4.340 -0.000 0.000 0.247 167 R C 2.417 177.958 176.300 -1.266 0.000 1.159 167 R CA 1.899 56.788 56.100 -2.019 0.000 0.988 167 R CB -0.136 29.555 30.300 -1.015 0.000 0.871 167 R HN 0.331 nan 8.270 nan 0.000 0.458 168 R N -0.293 119.722 120.500 -0.809 0.000 2.051 168 R HA 0.013 4.353 4.340 -0.000 0.000 0.218 168 R C 1.966 178.125 176.300 -0.235 0.000 1.188 168 R CA 0.666 56.440 56.100 -0.543 0.000 0.992 168 R CB -0.829 28.822 30.300 -1.083 0.000 0.883 168 R HN 0.098 nan 8.270 nan 0.000 0.444 169 L N 1.193 122.272 121.223 -0.239 0.000 2.021 169 L HA -0.189 4.151 4.340 -0.000 0.000 0.215 169 L C 1.863 178.751 176.870 0.030 0.000 1.074 169 L CA 2.184 57.091 54.840 0.111 0.000 0.760 169 L CB -1.206 40.946 42.059 0.155 0.000 0.889 169 L HN 0.559 nan 8.230 nan 0.000 0.433 170 W N 0.262 121.387 121.300 -0.292 0.000 2.331 170 W HA -0.199 4.461 4.660 -0.000 0.000 0.291 170 W C 2.078 178.344 176.519 -0.422 0.000 1.214 170 W CA 1.431 58.427 57.345 -0.582 0.000 1.228 170 W CB -1.558 27.842 29.460 -0.100 0.000 1.135 170 W HN 0.406 nan 8.180 nan 0.000 0.537 171 E N 0.189 120.758 120.200 0.616 0.000 2.230 171 E HA 0.051 4.401 4.350 -0.000 0.000 0.192 171 E C 2.450 179.264 176.600 0.357 0.000 0.987 171 E CA 1.070 57.839 56.400 0.615 0.000 0.841 171 E CB -0.202 29.833 29.700 0.558 0.000 0.783 171 E HN 0.228 nan 8.360 nan 0.000 0.481 172 A N 0.829 123.809 122.820 0.267 0.000 1.930 172 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 172 A C 2.055 179.777 177.584 0.230 0.000 1.175 172 A CA 0.997 53.210 52.037 0.294 0.000 0.627 172 A CB -0.516 18.736 19.000 0.419 0.000 0.815 172 A HN 0.268 nan 8.150 nan 0.000 0.443 173 I N -1.608 119.022 120.570 0.101 0.000 2.394 173 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 173 I C 1.678 177.842 176.117 0.078 0.000 1.136 173 I CA 0.966 62.314 61.300 0.080 0.000 1.425 173 I CB -0.427 37.488 38.000 -0.142 0.000 1.079 173 I HN 0.223 nan 8.210 nan 0.000 0.425 174 F N 0.952 121.055 119.950 0.255 0.000 2.546 174 F HA -0.098 4.428 4.527 -0.000 0.000 0.298 174 F C 2.467 178.385 175.800 0.197 0.000 1.120 174 F CA 0.920 59.061 58.000 0.235 0.000 1.456 174 F CB -0.616 38.519 39.000 0.226 0.000 1.088 174 F HN 0.147 nan 8.300 nan 0.000 0.572 175 Q N -0.806 119.181 119.800 0.313 0.000 2.388 175 Q HA 0.144 4.483 4.340 -0.000 0.000 0.204 175 Q C 2.509 178.597 176.000 0.146 0.000 0.946 175 Q CA 0.714 56.645 55.803 0.214 0.000 0.880 175 Q CB -0.252 28.596 28.738 0.183 0.000 0.997 175 Q HN 0.284 nan 8.270 nan 0.000 0.552 176 A N 1.280 124.164 122.820 0.106 0.000 1.978 176 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 176 A C 1.590 179.215 177.584 0.067 0.000 1.170 176 A CA 1.648 53.670 52.037 -0.025 0.000 0.636 176 A CB -0.850 17.992 19.000 -0.263 0.000 0.810 176 A HN 0.513 nan 8.150 nan 0.000 0.448 185 I N -0.097 120.566 120.570 0.156 0.000 2.584 185 I HA 0.102 4.271 4.170 -0.000 0.000 0.255 185 I C 1.986 178.212 176.117 0.182 0.000 1.145 185 I CA 1.472 62.861 61.300 0.148 0.000 1.462 185 I CB -0.845 37.198 38.000 0.073 0.000 1.102 185 I HN 0.003 nan 8.210 nan 0.000 0.433 186 A N 0.441 123.344 122.820 0.140 0.000 2.169 186 A HA 0.397 4.716 4.320 -0.000 0.000 0.212 186 A C 2.361 180.016 177.584 0.119 0.000 1.153 186 A CA 1.103 53.207 52.037 0.111 0.000 0.756 186 A CB -0.576 18.469 19.000 0.073 0.000 0.813 186 A HN 0.377 nan 8.150 nan 0.000 0.471 187 A N -1.991 120.923 122.820 0.156 0.000 1.997 187 A HA 0.131 4.451 4.320 -0.000 0.000 0.212 187 A C 1.733 179.383 177.584 0.110 0.000 1.178 187 A CA 0.513 52.610 52.037 0.100 0.000 0.698 187 A CB -0.544 18.506 19.000 0.083 0.000 0.842 187 A HN 0.636 nan 8.150 nan 0.000 0.458 188 W N 0.369 121.722 121.300 0.087 0.000 2.518 188 W HA 0.096 4.756 4.660 -0.000 0.000 0.273 188 W C 2.143 178.733 176.519 0.118 0.000 1.247 188 W CA 1.210 58.637 57.345 0.137 0.000 1.288 188 W CB 0.210 29.736 29.460 0.111 0.000 1.107 188 W HN 0.510 nan 8.180 nan 0.000 0.586 189 E N 0.010 120.385 120.200 0.291 0.000 2.072 189 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 189 E C 1.995 178.670 176.600 0.127 0.000 0.982 189 E CA 1.353 57.863 56.400 0.183 0.000 0.803 189 E CB -0.178 29.599 29.700 0.129 0.000 0.755 189 E HN 0.073 nan 8.360 nan 0.000 0.453 190 A N -0.487 122.397 122.820 0.107 0.000 2.278 190 A HA -0.015 4.305 4.320 -0.000 0.000 0.212 190 A C 1.487 179.118 177.584 0.079 0.000 1.213 190 A CA 0.274 52.350 52.037 0.066 0.000 0.840 190 A CB -0.459 18.565 19.000 0.040 0.000 0.866 190 A HN 0.450 nan 8.150 nan 0.000 0.489 191 H N -0.958 118.077 119.070 -0.059 0.000 2.545 191 H HA 0.080 4.636 4.556 -0.000 0.000 0.283 191 H C 1.520 176.788 175.328 -0.101 0.000 0.997 191 H CA 0.644 56.601 56.048 -0.151 0.000 1.269 191 H CB 0.406 29.951 29.762 -0.361 0.000 1.451 191 H HN 0.534 nan 8.280 nan 0.000 0.508 192 N N 0.200 118.880 118.700 -0.033 0.000 2.396 192 N HA -0.053 4.687 4.740 -0.000 0.000 0.180 192 N C 1.839 177.389 175.510 0.067 0.000 1.028 192 N CA 0.647 53.683 53.050 -0.022 0.000 0.893 192 N CB 0.149 38.719 38.487 0.139 0.000 0.967 192 N HN 0.265 nan 8.380 nan 0.000 0.440 193 R N 0.328 120.858 120.500 0.050 0.000 2.062 193 R HA 0.141 4.481 4.340 -0.000 0.000 0.226 193 R C 2.128 178.423 176.300 -0.009 0.000 1.125 193 R CA 1.059 57.183 56.100 0.040 0.000 0.966 193 R CB -0.263 30.048 30.300 0.018 0.000 0.861 193 R HN 0.151 nan 8.270 nan 0.000 0.433 194 A N 0.924 123.724 122.820 -0.033 0.000 2.076 194 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 194 A C 1.972 179.468 177.584 -0.147 0.000 1.160 194 A CA 1.200 53.191 52.037 -0.077 0.000 0.653 194 A CB -0.352 18.638 19.000 -0.018 0.000 0.801 194 A HN 0.180 nan 8.150 nan 0.000 0.455 195 L N -2.519 118.606 121.223 -0.162 0.000 2.116 195 L HA 0.005 4.345 4.340 -0.000 0.000 0.200 195 L C 2.394 179.145 176.870 -0.199 0.000 1.084 195 L CA 0.622 55.326 54.840 -0.228 0.000 0.766 195 L CB -0.709 41.157 42.059 -0.322 0.000 0.930 195 L HN 0.393 nan 8.230 nan 0.000 0.453 196 H N 0.512 119.506 119.070 -0.126 0.000 2.496 196 H HA -0.198 4.358 4.556 -0.000 0.000 0.296 196 H C 1.974 177.240 175.328 -0.103 0.000 1.107 196 H CA 1.442 57.432 56.048 -0.097 0.000 1.263 196 H CB 0.142 29.859 29.762 -0.075 0.000 1.369 196 H HN 0.482 nan 8.280 nan 0.000 0.541 197 E N 0.415 120.591 120.200 -0.041 0.000 2.033 197 E HA -0.112 4.238 4.350 -0.000 0.000 0.189 197 E C 2.221 178.727 176.600 -0.157 0.000 0.979 197 E CA 0.534 56.878 56.400 -0.093 0.000 0.802 197 E CB 0.140 29.758 29.700 -0.136 0.000 0.763 197 E HN 0.156 nan 8.360 nan 0.000 0.449 198 K N 0.554 120.789 120.400 -0.276 0.000 2.097 198 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 198 K C 1.971 178.431 176.600 -0.232 0.000 1.049 198 K CA 0.693 56.750 56.287 -0.383 0.000 0.933 198 K CB -0.357 31.759 32.500 -0.640 0.000 0.717 198 K HN -0.032 nan 8.250 nan 0.000 0.442 199 V N 0.428 120.239 119.914 -0.172 0.000 2.720 199 V HA -0.203 3.916 4.120 -0.000 0.000 0.256 199 V C 2.087 178.154 176.094 -0.045 0.000 1.082 199 V CA 1.793 64.031 62.300 -0.103 0.000 1.101 199 V CB -0.793 30.972 31.823 -0.096 0.000 0.693 199 V HN 0.322 nan 8.190 nan 0.000 0.479 200 A N -0.776 122.030 122.820 -0.023 0.000 1.874 200 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 200 A C 2.120 179.719 177.584 0.025 0.000 1.189 200 A CA 1.308 53.355 52.037 0.016 0.000 0.615 200 A CB -0.661 18.353 19.000 0.023 0.000 0.830 200 A HN 0.509 nan 8.150 nan 0.000 0.443 201 Y N 1.035 121.249 120.300 -0.144 0.000 2.014 201 Y HA -0.246 4.304 4.550 -0.000 0.000 0.270 201 Y C 2.031 177.849 175.900 -0.136 0.000 1.145 201 Y CA 2.031 60.049 58.100 -0.137 0.000 1.106 201 Y CB -0.746 37.595 38.460 -0.197 0.000 0.968 201 Y HN 0.205 nan 8.280 nan 0.000 0.484 202 L N 0.420 121.467 121.223 -0.294 0.000 2.197 202 L HA -0.332 4.007 4.340 -0.000 0.000 0.215 202 L C 2.123 178.816 176.870 -0.294 0.000 1.095 202 L CA 1.566 56.029 54.840 -0.628 0.000 0.764 202 L CB -0.692 40.440 42.059 -1.546 0.000 0.897 202 L HN 0.410 nan 8.230 nan 0.000 0.436 203 N N -0.284 118.372 118.700 -0.075 0.000 2.290 203 N HA -0.019 4.721 4.740 -0.000 0.000 0.179 203 N C 1.902 177.456 175.510 0.073 0.000 1.016 203 N CA 1.246 54.387 53.050 0.152 0.000 0.871 203 N CB 0.096 38.666 38.487 0.139 0.000 0.987 203 N HN 0.298 nan 8.380 nan 0.000 0.431 204 A N 1.828 124.633 122.820 -0.024 0.000 1.872 204 A HA -0.028 4.292 4.320 -0.000 0.000 0.214 204 A C 2.096 179.604 177.584 -0.126 0.000 1.187 204 A CA 0.836 52.841 52.037 -0.054 0.000 0.614 204 A CB -0.227 18.746 19.000 -0.045 0.000 0.826 204 A HN 0.058 nan 8.150 nan 0.000 0.442 205 R N -1.250 119.090 120.500 -0.267 0.000 2.211 205 R HA -0.114 4.226 4.340 -0.000 0.000 0.240 205 R C 0.598 176.630 176.300 -0.447 0.000 1.144 205 R CA 1.021 56.840 56.100 -0.468 0.000 0.992 205 R CB -0.939 28.870 30.300 -0.818 0.000 0.869 205 R HN 0.494 nan 8.270 nan 0.000 0.462 206 R N 0.384 120.809 120.500 -0.124 0.000 3.127 206 R HA -0.184 4.156 4.340 -0.000 0.000 0.247 206 R C -0.992 175.290 176.300 -0.030 0.000 0.896 206 R CA 0.088 56.208 56.100 0.033 0.000 0.624 206 R CB -2.258 28.010 30.300 -0.052 0.000 1.154 206 R HN 0.001 nan 8.270 nan 0.000 0.474 207 F N -0.089 119.877 119.950 0.026 0.000 2.527 207 F HA 0.137 4.664 4.527 -0.000 0.000 0.316 207 F C 2.168 178.060 175.800 0.153 0.000 1.258 207 F CA 0.967 58.926 58.000 -0.069 0.000 1.314 207 F CB 0.201 39.151 39.000 -0.084 0.000 1.200 207 F HN 0.454 nan 8.300 nan 0.000 0.577 208 H N -0.388 118.800 119.070 0.198 0.000 2.885 208 H HA 0.638 5.194 4.556 -0.000 0.000 0.260 208 H C -0.726 174.680 175.328 0.131 0.000 0.985 208 H CA 0.541 56.672 56.048 0.138 0.000 1.210 208 H CB 0.554 30.362 29.762 0.077 0.000 1.466 208 H HN 0.548 nan 8.280 nan 0.000 0.493 209 A N -0.006 122.866 122.820 0.087 0.000 2.550 209 A HA 0.435 4.755 4.320 -0.000 0.000 0.295 209 A C -1.862 175.730 177.584 0.014 0.000 1.001 209 A CA -0.751 51.267 52.037 -0.032 0.000 0.660 209 A CB 0.143 19.058 19.000 -0.140 0.000 1.308 209 A HN 0.136 nan 8.150 nan 0.000 0.426 210 L N 1.721 122.919 121.223 -0.042 0.000 2.334 210 L HA 0.616 4.956 4.340 -0.000 0.000 0.270 210 L C 0.146 176.990 176.870 -0.043 0.000 1.018 210 L CA -0.702 54.051 54.840 -0.145 0.000 0.811 210 L CB 1.736 43.631 42.059 -0.272 0.000 1.271 210 L HN 0.881 nan 8.230 nan 0.000 0.443 211 H N 1.877 120.783 119.070 -0.274 0.000 3.092 211 H HA 0.337 4.893 4.556 -0.000 0.000 0.308 211 H C -1.569 173.628 175.328 -0.218 0.000 1.047 211 H CA -0.629 55.342 56.048 -0.129 0.000 1.466 211 H CB 0.875 30.609 29.762 -0.047 0.000 1.597 211 H HN 0.306 nan 8.280 nan 0.000 0.512 212 F N 3.724 123.474 119.950 -0.334 0.000 2.396 212 F HA 0.334 4.861 4.527 -0.000 0.000 0.343 212 F C 0.501 176.027 175.800 -0.457 0.000 1.104 212 F CA -0.243 57.559 58.000 -0.329 0.000 1.161 212 F CB 1.087 39.948 39.000 -0.232 0.000 1.146 212 F HN 0.345 nan 8.300 nan 0.000 0.522 213 K N 1.780 122.071 120.400 -0.182 0.000 2.513 213 K HA 0.756 5.076 4.320 -0.000 0.000 0.251 213 K C -0.660 175.903 176.600 -0.061 0.000 0.939 213 K CA -0.526 55.666 56.287 -0.160 0.000 0.793 213 K CB 2.058 34.447 32.500 -0.184 0.000 1.241 213 K HN 0.868 nan 8.250 nan 0.000 0.431 214 G N 2.152 110.931 108.800 -0.034 0.000 2.494 214 G HA2 0.343 4.303 3.960 -0.000 0.000 0.308 214 G HA3 0.343 4.303 3.960 -0.000 0.000 0.308 214 G C -2.987 171.904 174.900 -0.014 0.000 1.263 214 G CA -0.779 44.308 45.100 -0.022 0.000 0.840 214 G HN 0.424 nan 8.290 nan 0.000 0.479 215 P HA 0.299 nan 4.420 nan 0.000 0.269 215 P C 0.883 178.176 177.300 -0.012 0.000 1.263 215 P CA 1.427 64.519 63.100 -0.013 0.000 0.813 215 P CB 0.509 32.200 31.700 -0.014 0.000 0.868 216 G N 2.710 111.501 108.800 -0.014 0.000 2.176 216 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.253 216 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.253 216 G C 0.101 175.004 174.900 0.006 0.000 0.979 216 G CA 0.134 45.222 45.100 -0.020 0.000 0.641 216 G HN 0.615 nan 8.290 nan 0.000 0.530 217 T N 0.331 114.891 114.554 0.009 0.000 2.863 217 T HA 0.615 4.965 4.350 -0.000 0.000 0.285 217 T C -1.153 173.555 174.700 0.013 0.000 1.009 217 T CA -0.174 61.938 62.100 0.021 0.000 0.989 217 T CB 2.342 71.206 68.868 -0.007 0.000 1.004 217 T HN 0.170 nan 8.240 nan 0.000 0.455 218 D N 2.561 122.984 120.400 0.039 0.000 2.826 218 D HA 0.201 4.841 4.640 -0.000 0.000 0.239 218 D C -1.638 174.723 176.300 0.100 0.000 1.329 218 D CA -0.331 53.693 54.000 0.040 0.000 0.854 218 D CB 0.768 41.621 40.800 0.088 0.000 1.494 218 D HN 0.284 nan 8.370 nan 0.000 0.540 219 L N 2.126 123.396 121.223 0.079 0.000 2.346 219 L HA 0.573 4.913 4.340 -0.000 0.000 0.276 219 L C -1.176 175.822 176.870 0.214 0.000 1.006 219 L CA -0.662 54.256 54.840 0.130 0.000 0.817 219 L CB 2.066 44.141 42.059 0.027 0.000 1.272 219 L HN 0.027 nan 8.230 nan 0.000 0.421 220 V N 5.958 125.986 119.914 0.191 0.000 2.239 220 V HA 0.254 4.374 4.120 -0.000 0.000 0.267 220 V C -0.296 175.838 176.094 0.066 0.000 1.056 220 V CA -0.611 61.804 62.300 0.191 0.000 0.830 220 V CB 1.256 33.173 31.823 0.157 0.000 1.090 220 V HN 0.508 nan 8.190 nan 0.000 0.459 221 V N 5.232 125.192 119.914 0.076 0.000 2.381 221 V HA 0.314 4.434 4.120 -0.000 0.000 0.257 221 V C 1.387 177.450 176.094 -0.052 0.000 1.057 221 V CA 0.188 62.470 62.300 -0.030 0.000 1.013 221 V CB 0.414 32.255 31.823 0.030 0.000 1.069 221 V HN 0.807 nan 8.190 nan 0.000 0.484 222 G N 4.900 113.645 108.800 -0.091 0.000 2.647 222 G HA2 0.441 4.401 3.960 -0.000 0.000 0.271 222 G HA3 0.441 4.401 3.960 -0.000 0.000 0.271 222 G C -0.531 174.302 174.900 -0.112 0.000 1.300 222 G CA -0.431 44.576 45.100 -0.156 0.000 0.997 222 G HN 0.563 nan 8.290 nan 0.000 0.533 223 L N -0.547 120.612 121.223 -0.106 0.000 2.388 223 L HA 0.597 4.937 4.340 -0.000 0.000 0.264 223 L C 0.675 177.607 176.870 0.104 0.000 0.998 223 L CA -1.180 53.643 54.840 -0.029 0.000 0.817 223 L CB 2.086 44.115 42.059 -0.050 0.000 1.338 223 L HN 0.711 nan 8.230 nan 0.000 0.414 224 A N 1.291 124.188 122.820 0.129 0.000 2.448 224 A HA 0.141 4.461 4.320 -0.000 0.000 0.239 224 A C 0.085 177.772 177.584 0.171 0.000 1.080 224 A CA -0.020 52.132 52.037 0.191 0.000 0.779 224 A CB 0.133 19.174 19.000 0.069 0.000 1.026 224 A HN 0.766 nan 8.150 nan 0.000 0.499 225 E N -0.140 120.117 120.200 0.094 0.000 2.316 225 E HA 0.359 4.709 4.350 -0.000 0.000 0.275 225 E C 1.051 177.622 176.600 -0.049 0.000 1.029 225 E CA 0.891 57.294 56.400 0.006 0.000 0.871 225 E CB 0.375 30.077 29.700 0.003 0.000 1.022 225 E HN 1.254 nan 8.360 nan 0.000 0.418 226 G N 3.699 112.403 108.800 -0.160 0.000 2.283 226 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.280 226 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.280 226 G C 0.033 174.850 174.900 -0.138 0.000 1.029 226 G CA 0.977 45.973 45.100 -0.173 0.000 0.840 226 G HN 0.828 nan 8.290 nan 0.000 0.505 227 H N -1.668 117.409 119.070 0.012 0.000 2.767 227 H HA 0.625 5.181 4.556 -0.000 0.000 0.380 227 H C 0.269 175.597 175.328 0.001 0.000 1.409 227 H CA -0.453 55.578 56.048 -0.028 0.000 1.463 227 H CB 0.700 30.416 29.762 -0.075 0.000 1.514 227 H HN 0.702 nan 8.280 nan 0.000 0.619 228 L N 0.853 122.209 121.223 0.221 0.000 2.562 228 L HA 0.298 4.638 4.340 -0.000 0.000 0.266 228 L C -1.835 175.062 176.870 0.045 0.000 0.949 228 L CA -0.735 54.220 54.840 0.192 0.000 0.879 228 L CB 0.936 43.065 42.059 0.116 0.000 1.278 228 L HN 0.675 nan 8.230 nan 0.000 0.404 229 W N 4.542 125.845 121.300 0.006 0.000 2.266 229 W HA 0.438 5.098 4.660 -0.000 0.000 0.317 229 W C 0.235 176.619 176.519 -0.225 0.000 1.310 229 W CA 0.071 57.338 57.345 -0.131 0.000 1.207 229 W CB 0.862 30.262 29.460 -0.101 0.000 1.199 229 W HN 0.392 nan 8.180 nan 0.000 0.544 230 Q N 1.513 121.140 119.800 -0.288 0.000 2.297 230 Q HA 0.793 5.133 4.340 -0.000 0.000 0.269 230 Q C -0.065 175.647 176.000 -0.481 0.000 1.051 230 Q CA -0.778 54.766 55.803 -0.432 0.000 0.869 230 Q CB 2.219 30.582 28.738 -0.625 0.000 1.346 230 Q HN 0.714 nan 8.270 nan 0.000 0.457 231 G N -1.021 107.594 108.800 -0.308 0.000 2.341 231 G HA2 0.445 4.405 3.960 -0.000 0.000 0.300 231 G HA3 0.445 4.405 3.960 -0.000 0.000 0.300 231 G C -0.148 174.577 174.900 -0.291 0.000 1.706 231 G CA 0.561 45.540 45.100 -0.202 0.000 0.916 231 G HN 0.844 nan 8.290 nan 0.000 0.716 232 G N 0.406 109.103 108.800 -0.172 0.000 2.509 232 G HA2 0.355 4.315 3.960 -0.000 0.000 0.256 232 G HA3 0.355 4.315 3.960 -0.000 0.000 0.256 232 G C 0.810 175.650 174.900 -0.100 0.000 1.152 232 G CA 1.001 45.977 45.100 -0.206 0.000 0.951 232 G HN 2.506 nan 8.290 nan 0.000 0.559 233 A N 0.067 122.870 122.820 -0.028 0.000 2.401 233 A HA 0.695 5.015 4.320 -0.000 0.000 0.259 233 A C 0.623 178.220 177.584 0.021 0.000 1.103 233 A CA 1.381 53.461 52.037 0.071 0.000 0.789 233 A CB 0.329 19.438 19.000 0.183 0.000 1.035 233 A HN 1.411 nan 8.150 nan 0.000 0.491 234 T N 1.364 115.831 114.554 -0.145 0.000 2.943 234 T HA 0.615 4.965 4.350 -0.000 0.000 0.284 234 T C 0.299 174.860 174.700 -0.233 0.000 1.015 234 T CA 0.241 62.163 62.100 -0.295 0.000 1.042 234 T CB 1.576 69.987 68.868 -0.762 0.000 1.055 234 T HN 1.036 nan 8.240 nan 0.000 0.500 235 A N 1.660 124.350 122.820 -0.217 0.000 2.289 235 A HA 0.581 4.901 4.320 -0.000 0.000 0.298 235 A C 0.226 177.743 177.584 -0.112 0.000 1.208 235 A CA -0.530 51.432 52.037 -0.125 0.000 0.845 235 A CB 0.103 19.059 19.000 -0.073 0.000 1.125 235 A HN 0.713 nan 8.150 nan 0.000 0.517 236 T N 3.180 117.705 114.554 -0.049 0.000 2.801 236 T HA 0.327 4.677 4.350 -0.000 0.000 0.306 236 T C -0.144 174.577 174.700 0.035 0.000 1.020 236 T CA -0.392 61.721 62.100 0.021 0.000 0.948 236 T CB 0.152 69.042 68.868 0.036 0.000 0.962 236 T HN 0.746 nan 8.240 nan 0.000 0.465 237 K N 2.800 123.233 120.400 0.055 0.000 5.423 237 K HA -0.232 4.088 4.320 -0.000 0.000 0.410 237 K C 1.118 177.734 176.600 0.027 0.000 0.929 237 K CA 0.914 57.229 56.287 0.047 0.000 1.129 237 K CB -1.201 31.332 32.500 0.055 0.000 1.934 237 K HN 1.177 nan 8.250 nan 0.000 0.348 238 G N 1.773 110.585 108.800 0.019 0.000 3.675 238 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.275 238 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.275 238 G C 0.213 175.111 174.900 -0.003 0.000 1.648 238 G CA 0.059 45.165 45.100 0.009 0.000 1.093 238 G HN 1.300 nan 8.290 nan 0.000 0.617 239 G N 0.030 108.826 108.800 -0.006 0.000 2.845 239 G HA2 0.718 4.678 3.960 -0.000 0.000 0.282 239 G HA3 0.718 4.678 3.960 -0.000 0.000 0.282 239 G C -0.707 174.183 174.900 -0.017 0.000 1.546 239 G CA 0.614 45.703 45.100 -0.018 0.000 1.089 239 G HN 0.812 nan 8.290 nan 0.000 0.558 240 R N 2.811 123.297 120.500 -0.025 0.000 2.725 240 R HA 0.304 4.644 4.340 -0.000 0.000 0.276 240 R C -1.168 175.109 176.300 -0.038 0.000 1.189 240 R CA -0.668 55.419 56.100 -0.021 0.000 1.083 240 R CB 0.948 31.245 30.300 -0.005 0.000 1.262 240 R HN 0.364 nan 8.270 nan 0.000 0.415 241 L N 3.357 124.557 121.223 -0.038 0.000 2.456 241 L HA 0.635 4.975 4.340 -0.000 0.000 0.257 241 L C -0.018 176.821 176.870 -0.051 0.000 1.162 241 L CA -0.383 54.431 54.840 -0.044 0.000 0.808 241 L CB 1.117 43.163 42.059 -0.022 0.000 1.136 241 L HN 0.812 nan 8.230 nan 0.000 0.466 242 C N -0.476 118.782 119.300 -0.070 0.000 3.232 242 C HA 0.263 4.723 4.460 -0.000 0.000 0.452 242 C C -1.468 173.447 174.990 -0.125 0.000 0.920 242 C CA -1.148 57.813 59.018 -0.095 0.000 1.154 242 C CB -0.012 27.661 27.740 -0.113 0.000 1.597 242 C HN 0.781 nan 8.230 nan 0.000 0.649 243 N N 4.343 122.989 118.700 -0.089 0.000 2.469 243 N HA 0.267 5.007 4.740 -0.000 0.000 0.239 243 N C -1.807 173.616 175.510 -0.146 0.000 1.053 243 N CA -0.792 52.228 53.050 -0.049 0.000 0.937 243 N CB 2.106 40.646 38.487 0.088 0.000 1.163 243 N HN 0.575 nan 8.380 nan 0.000 0.509 244 P HA -0.098 nan 4.420 nan 0.000 0.214 244 P C -0.271 176.910 177.300 -0.198 0.000 1.163 244 P CA 1.414 64.173 63.100 -0.568 0.000 0.883 244 P CB 0.338 31.598 31.700 -0.735 0.000 0.788 245 N N -0.923 117.773 118.700 -0.006 0.000 2.443 245 N HA 0.139 4.878 4.740 -0.000 0.000 0.295 245 N C 0.612 176.237 175.510 0.192 0.000 1.076 245 N CA -0.443 52.688 53.050 0.134 0.000 0.919 245 N CB 0.406 39.001 38.487 0.180 0.000 1.176 245 N HN -0.198 nan 8.380 nan 0.000 0.487 246 L N 2.882 124.233 121.223 0.213 0.000 2.127 246 L HA 0.156 4.495 4.340 -0.000 0.000 0.203 246 L C -0.801 176.336 176.870 0.445 0.000 1.080 246 L CA 1.277 56.275 54.840 0.264 0.000 0.768 246 L CB -1.635 40.536 42.059 0.187 0.000 0.924 246 L HN 0.450 nan 8.230 nan 0.000 0.444 247 P HA -0.073 nan 4.420 nan 0.000 0.216 247 P C 0.068 177.441 177.300 0.121 0.000 1.153 247 P CA 0.553 63.704 63.100 0.086 0.000 0.844 247 P CB -0.059 31.514 31.700 -0.212 0.000 0.787 248 T N 1.642 116.294 114.554 0.164 0.000 2.155 248 T HA -0.170 4.180 4.350 -0.000 0.000 0.227 248 T C 0.699 175.455 174.700 0.093 0.000 1.026 248 T CA 1.050 63.237 62.100 0.145 0.000 1.465 248 T CB -0.236 68.739 68.868 0.178 0.000 1.016 248 T HN 0.292 nan 8.240 nan 0.000 0.405 249 E N 0.568 120.831 120.200 0.104 0.000 2.703 249 E HA 0.052 4.402 4.350 -0.000 0.000 0.214 249 E C 0.685 177.382 176.600 0.162 0.000 0.944 249 E CA -0.013 56.462 56.400 0.125 0.000 1.299 249 E CB 0.617 30.373 29.700 0.095 0.000 1.189 249 E HN 0.940 nan 8.360 nan 0.000 0.597 250 E N 0.942 121.262 120.200 0.200 0.000 2.280 250 E HA 0.483 4.833 4.350 -0.000 0.000 0.261 250 E C 0.095 176.884 176.600 0.315 0.000 1.088 250 E CA -0.907 55.668 56.400 0.292 0.000 0.915 250 E CB 1.973 31.910 29.700 0.395 0.000 1.141 250 E HN -0.136 nan 8.360 nan 0.000 0.433 251 V N -0.723 119.422 119.914 0.385 0.000 2.733 251 V HA 0.796 4.916 4.120 -0.000 0.000 0.306 251 V C -0.905 175.487 176.094 0.495 0.000 1.084 251 V CA -0.833 61.676 62.300 0.349 0.000 0.905 251 V CB 0.480 32.486 31.823 0.305 0.000 1.010 251 V HN 0.838 nan 8.190 nan 0.000 0.424 252 F N 0.765 120.881 119.950 0.277 0.000 2.831 252 F HA 0.985 5.512 4.527 -0.000 0.000 0.318 252 F C -0.534 175.079 175.800 -0.312 0.000 1.174 252 F CA -0.199 57.787 58.000 -0.024 0.000 0.918 252 F CB 1.472 40.440 39.000 -0.053 0.000 1.364 252 F HN 0.889 nan 8.300 nan 0.000 0.475 253 T N -0.288 114.017 114.554 -0.416 0.000 2.733 253 T HA 0.657 5.006 4.350 -0.000 0.000 0.312 253 T C -1.889 172.611 174.700 -0.333 0.000 1.590 253 T CA -0.128 61.656 62.100 -0.527 0.000 1.005 253 T CB 1.045 69.164 68.868 -1.249 0.000 1.528 253 T HN 1.521 nan 8.240 nan 0.000 0.496 254 A N 3.945 126.637 122.820 -0.214 0.000 2.362 254 A HA 0.690 5.010 4.320 -0.000 0.000 0.276 254 A C -2.124 175.342 177.584 -0.197 0.000 1.153 254 A CA -1.155 50.790 52.037 -0.152 0.000 0.813 254 A CB -0.125 18.831 19.000 -0.075 0.000 1.081 254 A HN 0.661 nan 8.150 nan 0.000 0.507 255 P HA 0.061 nan 4.420 nan 0.000 0.296 255 P C -0.660 176.591 177.300 -0.082 0.000 1.295 255 P CA -0.004 62.996 63.100 -0.166 0.000 0.754 255 P CB 0.392 31.968 31.700 -0.206 0.000 1.311 256 H N -1.046 117.937 119.070 -0.145 0.000 2.476 256 H HA 0.268 4.824 4.556 -0.000 0.000 0.328 256 H C 1.653 176.925 175.328 -0.094 0.000 1.073 256 H CA -0.450 55.533 56.048 -0.107 0.000 1.229 256 H CB 0.768 30.484 29.762 -0.077 0.000 1.432 256 H HN 0.260 nan 8.280 nan 0.000 0.477 257 R N 2.906 123.044 120.500 -0.603 0.000 2.189 257 R HA -0.233 4.106 4.340 -0.000 0.000 0.252 257 R C 0.097 176.257 176.300 -0.233 0.000 1.134 257 R CA 2.602 58.462 56.100 -0.400 0.000 0.954 257 R CB 0.089 30.146 30.300 -0.406 0.000 0.890 257 R HN 0.807 nan 8.270 nan 0.000 0.443 258 E N -0.865 119.190 120.200 -0.241 0.000 2.585 258 E HA 0.139 4.489 4.350 -0.000 0.000 0.206 258 E C -0.290 176.420 176.600 0.184 0.000 1.007 258 E CA -0.141 56.290 56.400 0.052 0.000 1.028 258 E CB 0.841 30.603 29.700 0.104 0.000 1.087 258 E HN 0.188 nan 8.360 nan 0.000 0.455 259 R N 1.157 121.772 120.500 0.191 0.000 2.782 259 R HA 0.241 4.581 4.340 -0.000 0.000 0.293 259 R C -0.987 175.327 176.300 0.023 0.000 1.333 259 R CA -0.072 56.111 56.100 0.138 0.000 1.479 259 R CB 1.216 31.601 30.300 0.141 0.000 1.306 259 R HN -0.102 nan 8.270 nan 0.000 0.654 260 V N 1.027 120.940 119.914 -0.002 0.000 2.465 260 V HA 0.237 4.357 4.120 -0.000 0.000 0.263 260 V C -0.132 175.978 176.094 0.027 0.000 0.981 260 V CA -0.705 61.543 62.300 -0.086 0.000 0.838 260 V CB 1.467 33.077 31.823 -0.355 0.000 1.068 260 V HN 0.307 nan 8.190 nan 0.000 0.458 261 E N 2.286 122.540 120.200 0.089 0.000 2.231 261 E HA 0.780 5.129 4.350 -0.000 0.000 0.277 261 E C 0.460 177.166 176.600 0.177 0.000 0.999 261 E CA -0.007 56.490 56.400 0.161 0.000 0.827 261 E CB 2.542 32.323 29.700 0.135 0.000 1.101 261 E HN 0.830 nan 8.360 nan 0.000 0.393 262 G N 0.333 109.271 108.800 0.230 0.000 2.369 262 G HA2 0.113 4.073 3.960 -0.000 0.000 0.293 262 G HA3 0.113 4.073 3.960 -0.000 0.000 0.293 262 G C -1.642 173.422 174.900 0.273 0.000 1.301 262 G CA -0.897 44.337 45.100 0.222 0.000 0.913 262 G HN 0.355 nan 8.290 nan 0.000 0.540 263 V N -0.166 119.894 119.914 0.242 0.000 2.531 263 V HA 0.767 4.887 4.120 -0.000 0.000 0.301 263 V C -0.402 175.850 176.094 0.264 0.000 1.034 263 V CA -0.668 61.808 62.300 0.295 0.000 0.865 263 V CB 1.361 33.331 31.823 0.244 0.000 0.995 263 V HN 1.437 nan 8.190 nan 0.000 0.424 264 V N 6.524 126.646 119.914 0.347 0.000 2.638 264 V HA 0.696 4.815 4.120 -0.000 0.000 0.306 264 V C -0.668 175.654 176.094 0.381 0.000 1.052 264 V CA -0.562 61.883 62.300 0.242 0.000 0.885 264 V CB 2.099 33.993 31.823 0.119 0.000 0.999 264 V HN 0.929 nan 8.190 nan 0.000 0.424 265 R N 4.355 125.001 120.500 0.243 0.000 2.562 265 R HA 0.817 5.157 4.340 -0.000 0.000 0.298 265 R C 0.163 176.604 176.300 0.234 0.000 0.961 265 R CA 0.048 56.329 56.100 0.302 0.000 0.881 265 R CB 1.899 32.290 30.300 0.153 0.000 1.159 265 R HN 1.050 nan 8.270 nan 0.000 0.450 266 A N 1.480 124.537 122.820 0.396 0.000 2.536 266 A HA 0.051 4.371 4.320 -0.000 0.000 0.234 266 A C 0.693 178.358 177.584 0.134 0.000 1.076 266 A CA 0.559 52.795 52.037 0.331 0.000 0.769 266 A CB 0.224 19.459 19.000 0.391 0.000 1.020 266 A HN 0.948 nan 8.150 nan 0.000 0.508 267 S N 0.977 116.725 115.700 0.079 0.000 2.807 267 S HA 0.274 4.744 4.470 -0.000 0.000 0.247 267 S C 0.748 175.355 174.600 0.011 0.000 1.078 267 S CA -0.111 58.101 58.200 0.020 0.000 0.867 267 S CB 0.159 63.347 63.200 -0.021 0.000 0.797 267 S HN 0.708 nan 8.310 nan 0.000 0.515 268 R N 1.557 122.068 120.500 0.018 0.000 2.778 268 R HA 0.653 4.993 4.340 -0.000 0.000 0.277 268 R C -3.053 173.249 176.300 0.003 0.000 0.977 268 R CA -2.177 53.911 56.100 -0.019 0.000 0.950 268 R CB 0.922 31.193 30.300 -0.049 0.000 1.165 268 R HN 0.175 nan 8.270 nan 0.000 0.474 269 P HA 0.002 nan 4.420 nan 0.000 0.271 269 P C -1.323 175.957 177.300 -0.034 0.000 1.233 269 P CA -0.355 62.719 63.100 -0.044 0.000 0.789 269 P CB 0.497 32.136 31.700 -0.101 0.000 0.951 270 L N 1.294 122.518 121.223 0.001 0.000 2.316 270 L HA 0.634 4.974 4.340 -0.000 0.000 0.280 270 L C -0.588 176.296 176.870 0.024 0.000 1.006 270 L CA -0.780 54.074 54.840 0.023 0.000 0.836 270 L CB 0.559 42.642 42.059 0.040 0.000 1.221 270 L HN 0.350 nan 8.230 nan 0.000 0.418 271 A N 5.312 128.157 122.820 0.040 0.000 2.539 271 A HA 0.413 4.733 4.320 -0.000 0.000 0.306 271 A C -0.249 177.390 177.584 0.091 0.000 1.392 271 A CA -0.304 51.804 52.037 0.118 0.000 1.060 271 A CB -0.399 18.731 19.000 0.217 0.000 1.134 271 A HN 0.727 nan 8.150 nan 0.000 0.542 272 L N 3.456 124.713 121.223 0.058 0.000 2.466 272 L HA 0.493 4.832 4.340 -0.000 0.000 0.248 272 L C 1.047 177.940 176.870 0.037 0.000 1.240 272 L CA 0.894 55.753 54.840 0.032 0.000 1.180 272 L CB -0.287 41.764 42.059 -0.013 0.000 1.413 272 L HN 1.099 nan 8.230 nan 0.000 0.406 273 G N 2.441 111.277 108.800 0.060 0.000 2.374 273 G HA2 0.046 4.006 3.960 -0.000 0.000 0.289 273 G HA3 0.046 4.006 3.960 -0.000 0.000 0.289 273 G C 0.997 175.924 174.900 0.045 0.000 1.004 273 G CA 0.459 45.590 45.100 0.053 0.000 1.292 273 G HN 1.614 nan 8.290 nan 0.000 0.502 274 G N -0.755 108.083 108.800 0.063 0.000 2.729 274 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.216 274 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.216 274 G C 0.829 175.751 174.900 0.036 0.000 1.252 274 G CA 0.663 45.789 45.100 0.042 0.000 0.751 274 G HN 1.915 nan 8.290 nan 0.000 0.527 275 T N 1.956 116.527 114.554 0.029 0.000 2.907 275 T HA 0.537 4.886 4.350 -0.000 0.000 0.298 275 T C -0.116 174.610 174.700 0.043 0.000 1.017 275 T CA 0.083 62.195 62.100 0.020 0.000 1.118 275 T CB 2.321 71.189 68.868 -0.001 0.000 0.948 275 T HN 0.691 nan 8.240 nan 0.000 0.531 276 L N 4.293 125.543 121.223 0.045 0.000 2.262 276 L HA 0.451 4.791 4.340 -0.000 0.000 0.288 276 L C -0.724 176.161 176.870 0.025 0.000 1.035 276 L CA -0.372 54.509 54.840 0.069 0.000 0.820 276 L CB 0.759 42.880 42.059 0.102 0.000 1.204 276 L HN 0.458 nan 8.230 nan 0.000 0.424 277 V N 5.366 125.285 119.914 0.008 0.000 2.364 277 V HA 0.405 4.525 4.120 -0.000 0.000 0.272 277 V C 0.147 176.233 176.094 -0.014 0.000 1.036 277 V CA -0.509 61.776 62.300 -0.026 0.000 0.880 277 V CB 1.014 32.796 31.823 -0.068 0.000 0.991 277 V HN 0.732 nan 8.190 nan 0.000 0.460 278 E N 2.645 122.839 120.200 -0.010 0.000 2.263 278 E HA 0.571 4.920 4.350 -0.000 0.000 0.264 278 E C 0.962 177.571 176.600 0.014 0.000 0.923 278 E CA -0.247 56.155 56.400 0.004 0.000 0.802 278 E CB 1.853 31.556 29.700 0.005 0.000 1.228 278 E HN 0.858 nan 8.360 nan 0.000 0.417 279 G N 2.295 111.117 108.800 0.038 0.000 2.244 279 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.274 279 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.274 279 G C 0.491 175.449 174.900 0.096 0.000 1.002 279 G CA 0.879 46.017 45.100 0.064 0.000 0.740 279 G HN 0.646 nan 8.290 nan 0.000 0.516 280 I N -0.818 119.788 120.570 0.060 0.000 3.160 280 I HA 0.330 4.499 4.170 -0.000 0.000 0.311 280 I C 0.216 176.433 176.117 0.166 0.000 1.218 280 I CA 0.249 61.544 61.300 -0.009 0.000 1.440 280 I CB 0.298 38.153 38.000 -0.243 0.000 1.310 280 I HN 0.441 nan 8.210 nan 0.000 0.575 281 F N 6.738 126.652 119.950 -0.059 0.000 2.615 281 F HA 0.782 5.309 4.527 -0.000 0.000 0.312 281 F C -1.325 174.473 175.800 -0.003 0.000 1.119 281 F CA -0.442 57.589 58.000 0.052 0.000 0.979 281 F CB 0.985 40.007 39.000 0.036 0.000 1.266 281 F HN 0.712 nan 8.300 nan 0.000 0.444 282 A N 5.610 128.187 122.820 -0.405 0.000 2.475 282 A HA 0.833 5.153 4.320 -0.000 0.000 0.301 282 A C -1.603 175.722 177.584 -0.433 0.000 1.059 282 A CA -0.970 50.668 52.037 -0.665 0.000 0.710 282 A CB 1.850 20.714 19.000 -0.227 0.000 1.288 282 A HN 0.964 nan 8.150 nan 0.000 0.408 283 R N 1.858 122.047 120.500 -0.519 0.000 2.393 283 R HA 0.626 4.966 4.340 -0.000 0.000 0.315 283 R C -1.923 174.227 176.300 -0.251 0.000 0.952 283 R CA -0.344 55.676 56.100 -0.132 0.000 0.842 283 R CB 0.652 30.975 30.300 0.038 0.000 1.163 283 R HN 0.550 nan 8.270 nan 0.000 0.450 284 F N 1.922 121.936 119.950 0.107 0.000 2.422 284 F HA 0.383 4.910 4.527 -0.000 0.000 0.333 284 F C 0.227 176.097 175.800 0.117 0.000 1.095 284 F CA -0.439 57.625 58.000 0.107 0.000 1.038 284 F CB 1.931 40.972 39.000 0.068 0.000 1.156 284 F HN 0.444 nan 8.300 nan 0.000 0.483 285 E N 2.369 122.771 120.200 0.337 0.000 2.265 285 E HA 0.315 4.665 4.350 -0.000 0.000 0.262 285 E C -0.699 176.043 176.600 0.236 0.000 0.889 285 E CA -0.810 55.731 56.400 0.235 0.000 0.789 285 E CB 0.916 30.715 29.700 0.165 0.000 1.221 285 E HN 0.666 nan 8.360 nan 0.000 0.414 286 R N 2.686 123.297 120.500 0.184 0.000 3.405 286 R HA -0.281 4.059 4.340 -0.000 0.000 0.258 286 R C 0.599 177.017 176.300 0.196 0.000 1.030 286 R CA 1.122 57.319 56.100 0.162 0.000 0.691 286 R CB -2.804 27.576 30.300 0.133 0.000 1.093 286 R HN 0.941 nan 8.270 nan 0.000 0.448 287 G N -0.886 108.033 108.800 0.199 0.000 2.234 287 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.260 287 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.260 287 G C 0.013 175.104 174.900 0.319 0.000 0.987 287 G CA 0.456 45.655 45.100 0.164 0.000 0.625 287 G HN 0.541 nan 8.290 nan 0.000 0.532 288 F N 2.118 122.231 119.950 0.271 0.000 2.420 288 F HA 0.656 5.183 4.527 -0.000 0.000 0.342 288 F C 0.731 176.675 175.800 0.239 0.000 1.113 288 F CA -0.275 57.880 58.000 0.259 0.000 1.059 288 F CB 1.454 40.529 39.000 0.124 0.000 1.128 288 F HN 0.316 nan 8.300 nan 0.000 0.475 289 A N 5.915 128.709 122.820 -0.042 0.000 2.666 289 A HA 0.341 4.661 4.320 -0.000 0.000 0.301 289 A C 0.569 178.151 177.584 -0.003 0.000 1.470 289 A CA -0.339 51.429 52.037 -0.449 0.000 1.159 289 A CB -0.572 18.140 19.000 -0.480 0.000 1.116 289 A HN 0.756 nan 8.150 nan 0.000 0.548 290 V N 1.729 121.697 119.914 0.090 0.000 3.217 290 V HA 0.017 4.137 4.120 -0.000 0.000 0.264 290 V C 0.911 176.991 176.094 -0.023 0.000 1.135 290 V CA 1.665 64.044 62.300 0.131 0.000 1.142 290 V CB -1.055 30.819 31.823 0.085 0.000 0.754 290 V HN 0.880 nan 8.190 nan 0.000 0.484 291 E N 0.163 120.260 120.200 -0.172 0.000 2.448 291 E HA 0.412 4.762 4.350 -0.000 0.000 0.288 291 E C -1.747 174.578 176.600 -0.459 0.000 0.936 291 E CA -0.209 56.048 56.400 -0.238 0.000 0.809 291 E CB 1.895 31.495 29.700 -0.165 0.000 1.408 291 E HN 0.074 nan 8.360 nan 0.000 0.393 292 V N 4.708 124.392 119.914 -0.384 0.000 2.483 292 V HA 0.666 4.786 4.120 -0.000 0.000 0.295 292 V C 0.074 175.951 176.094 -0.361 0.000 1.035 292 V CA -0.480 61.542 62.300 -0.464 0.000 0.896 292 V CB 1.522 33.085 31.823 -0.434 0.000 0.986 292 V HN 0.626 nan 8.190 nan 0.000 0.447 293 R N 2.800 123.089 120.500 -0.352 0.000 2.795 293 R HA 0.958 5.298 4.340 -0.000 0.000 0.268 293 R C -1.256 174.987 176.300 -0.094 0.000 1.041 293 R CA -1.012 54.998 56.100 -0.149 0.000 0.927 293 R CB 2.331 32.639 30.300 0.013 0.000 1.235 293 R HN 0.803 nan 8.270 nan 0.000 0.463 294 A N 0.359 123.156 122.820 -0.039 0.000 2.582 294 A HA 0.281 4.601 4.320 -0.000 0.000 0.297 294 A C -0.153 177.427 177.584 -0.008 0.000 1.059 294 A CA -0.745 51.276 52.037 -0.027 0.000 0.705 294 A CB 1.464 20.412 19.000 -0.086 0.000 1.279 294 A HN 0.868 nan 8.150 nan 0.000 0.404 295 E N 0.533 120.738 120.200 0.007 0.000 2.160 295 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 295 E C -0.066 176.529 176.600 -0.007 0.000 0.991 295 E CA 1.124 57.527 56.400 0.005 0.000 0.810 295 E CB -0.007 29.698 29.700 0.008 0.000 0.742 295 E HN 0.487 nan 8.360 nan 0.000 0.466 296 K N -1.123 119.268 120.400 -0.015 0.000 2.513 296 K HA 0.382 4.701 4.320 -0.000 0.000 0.251 296 K C -0.222 176.359 176.600 -0.032 0.000 0.939 296 K CA -0.013 56.263 56.287 -0.019 0.000 0.793 296 K CB 2.233 34.727 32.500 -0.009 0.000 1.241 296 K HN 0.121 nan 8.250 nan 0.000 0.431 297 G N 1.864 110.642 108.800 -0.035 0.000 2.136 297 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.242 297 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.242 297 G C 0.750 175.607 174.900 -0.071 0.000 0.989 297 G CA 0.774 45.845 45.100 -0.047 0.000 0.682 297 G HN 0.820 nan 8.290 nan 0.000 0.522 298 E N 0.086 120.244 120.200 -0.070 0.000 2.070 298 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 298 E C 2.039 178.581 176.600 -0.096 0.000 1.004 298 E CA 1.665 58.010 56.400 -0.091 0.000 0.805 298 E CB -0.219 29.439 29.700 -0.070 0.000 0.744 298 E HN 0.740 nan 8.360 nan 0.000 0.451 299 E N -0.149 120.008 120.200 -0.072 0.000 2.068 299 E HA -0.259 4.091 4.350 -0.000 0.000 0.207 299 E C 2.238 178.790 176.600 -0.079 0.000 1.032 299 E CA 2.069 58.428 56.400 -0.067 0.000 0.839 299 E CB -0.156 29.515 29.700 -0.049 0.000 0.758 299 E HN 0.216 nan 8.360 nan 0.000 0.457 300 V N 1.256 121.125 119.914 -0.076 0.000 2.255 300 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 300 V C 2.411 178.437 176.094 -0.114 0.000 1.051 300 V CA 1.820 64.072 62.300 -0.080 0.000 1.018 300 V CB -0.589 31.195 31.823 -0.065 0.000 0.641 300 V HN 0.241 nan 8.190 nan 0.000 0.445 301 L N 0.174 121.310 121.223 -0.145 0.000 2.042 301 L HA -0.163 4.176 4.340 -0.000 0.000 0.210 301 L C 2.634 179.360 176.870 -0.241 0.000 1.076 301 L CA 1.916 56.628 54.840 -0.215 0.000 0.749 301 L CB -0.692 41.207 42.059 -0.266 0.000 0.893 301 L HN 0.181 nan 8.230 nan 0.000 0.432 302 R N -0.853 119.525 120.500 -0.202 0.000 2.105 302 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 302 R C 2.352 178.559 176.300 -0.155 0.000 1.135 302 R CA 1.664 57.650 56.100 -0.190 0.000 0.967 302 R CB -0.355 29.860 30.300 -0.143 0.000 0.861 302 R HN 0.439 nan 8.270 nan 0.000 0.442 303 R N 0.364 120.789 120.500 -0.124 0.000 2.070 303 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 303 R C 2.359 178.596 176.300 -0.105 0.000 1.138 303 R CA 1.224 57.267 56.100 -0.095 0.000 0.936 303 R CB -0.541 29.715 30.300 -0.073 0.000 0.839 303 R HN 0.080 nan 8.270 nan 0.000 0.429 304 L N 0.825 121.973 121.223 -0.124 0.000 2.081 304 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 304 L C 1.951 178.727 176.870 -0.157 0.000 1.080 304 L CA 1.537 56.303 54.840 -0.124 0.000 0.754 304 L CB -0.161 41.816 42.059 -0.135 0.000 0.893 304 L HN 0.184 nan 8.230 nan 0.000 0.433 305 L N -1.360 119.726 121.223 -0.229 0.000 2.591 305 L HA -0.018 4.322 4.340 -0.000 0.000 0.228 305 L C 1.006 177.773 176.870 -0.172 0.000 1.133 305 L CA 0.226 54.898 54.840 -0.281 0.000 0.880 305 L CB -0.210 41.558 42.059 -0.485 0.000 1.033 305 L HN 0.176 nan 8.230 nan 0.000 0.450 306 D N -1.195 119.136 120.400 -0.115 0.000 2.402 306 D HA 0.037 4.677 4.640 -0.000 0.000 0.216 306 D C 1.618 177.899 176.300 -0.032 0.000 1.128 306 D CA 0.208 54.173 54.000 -0.057 0.000 0.833 306 D CB 0.687 41.456 40.800 -0.052 0.000 0.971 306 D HN 0.108 nan 8.370 nan 0.000 0.503 307 T N 0.947 115.476 114.554 -0.041 0.000 2.622 307 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 307 T C 0.737 175.438 174.700 0.001 0.000 1.047 307 T CA 1.617 63.705 62.100 -0.020 0.000 1.159 307 T CB 0.108 68.963 68.868 -0.021 0.000 0.863 307 T HN 0.481 nan 8.240 nan 0.000 0.422 308 D N -1.514 118.892 120.400 0.011 0.000 2.958 308 D HA 0.349 4.988 4.640 -0.000 0.000 0.306 308 D C 0.906 177.243 176.300 0.061 0.000 1.226 308 D CA -0.741 53.280 54.000 0.035 0.000 1.032 308 D CB 0.406 41.227 40.800 0.036 0.000 1.400 308 D HN 0.082 nan 8.370 nan 0.000 0.587 309 E N -0.317 119.937 120.200 0.091 0.000 2.008 309 E HA -0.071 4.278 4.350 -0.000 0.000 0.191 309 E C 2.155 178.806 176.600 0.085 0.000 0.986 309 E CA 1.298 57.792 56.400 0.157 0.000 0.807 309 E CB -0.818 28.986 29.700 0.174 0.000 0.766 309 E HN 0.549 nan 8.360 nan 0.000 0.450 310 G N 0.720 109.559 108.800 0.065 0.000 2.532 310 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.222 310 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.222 310 G C 1.596 176.504 174.900 0.013 0.000 1.102 310 G CA 1.121 46.244 45.100 0.039 0.000 0.742 310 G HN 0.452 nan 8.290 nan 0.000 0.577 311 A N 0.969 123.786 122.820 -0.004 0.000 1.903 311 A HA -0.132 4.187 4.320 -0.000 0.000 0.219 311 A C 2.175 179.722 177.584 -0.062 0.000 1.191 311 A CA 1.497 53.513 52.037 -0.036 0.000 0.638 311 A CB -0.277 18.681 19.000 -0.070 0.000 0.823 311 A HN 0.419 nan 8.150 nan 0.000 0.451 312 R N -0.494 119.893 120.500 -0.188 0.000 2.978 312 R HA 0.307 4.647 4.340 -0.000 0.000 0.298 312 R C -0.246 175.937 176.300 -0.195 0.000 1.296 312 R CA -0.051 55.889 56.100 -0.267 0.000 1.181 312 R CB 0.114 30.026 30.300 -0.647 0.000 1.348 312 R HN 0.382 nan 8.270 nan 0.000 0.585 313 R N 0.121 120.656 120.500 0.058 0.000 2.888 313 R HA 0.481 4.821 4.340 -0.000 0.000 0.264 313 R C -0.735 175.579 176.300 0.024 0.000 1.045 313 R CA -0.972 55.148 56.100 0.033 0.000 0.962 313 R CB 1.712 31.987 30.300 -0.042 0.000 1.210 313 R HN -0.011 nan 8.270 nan 0.000 0.479 314 L N -0.237 120.896 121.223 -0.150 0.000 2.357 314 L HA 0.496 4.836 4.340 -0.000 0.000 0.273 314 L C 1.056 177.830 176.870 -0.160 0.000 1.080 314 L CA -0.110 54.579 54.840 -0.251 0.000 0.803 314 L CB 1.566 43.363 42.059 -0.435 0.000 1.174 314 L HN 0.932 nan 8.230 nan 0.000 0.443 315 G N 1.306 110.025 108.800 -0.135 0.000 4.165 315 G HA2 0.246 4.206 3.960 -0.000 0.000 0.287 315 G HA3 0.246 4.206 3.960 -0.000 0.000 0.287 315 G C -0.317 174.532 174.900 -0.085 0.000 1.019 315 G CA 0.049 45.104 45.100 -0.074 0.000 0.806 315 G HN 0.591 nan 8.290 nan 0.000 0.447 316 E N 0.105 120.212 120.200 -0.155 0.000 2.537 316 E HA 0.342 4.692 4.350 -0.000 0.000 0.301 316 E C -1.953 174.503 176.600 -0.240 0.000 0.990 316 E CA -0.422 55.886 56.400 -0.154 0.000 0.828 316 E CB 2.260 31.887 29.700 -0.121 0.000 1.243 316 E HN -0.049 nan 8.360 nan 0.000 0.414 317 V N 1.965 121.735 119.914 -0.240 0.000 2.540 317 V HA 0.899 5.018 4.120 -0.000 0.000 0.302 317 V C -0.372 175.609 176.094 -0.189 0.000 1.035 317 V CA -0.416 61.734 62.300 -0.250 0.000 0.873 317 V CB 1.344 33.037 31.823 -0.217 0.000 0.992 317 V HN 0.727 nan 8.190 nan 0.000 0.428 318 A N 5.298 127.969 122.820 -0.248 0.000 2.449 318 A HA 0.916 5.236 4.320 -0.000 0.000 0.302 318 A C -1.227 176.350 177.584 -0.011 0.000 1.048 318 A CA -0.579 51.374 52.037 -0.140 0.000 0.708 318 A CB 1.477 20.109 19.000 -0.614 0.000 1.274 318 A HN 0.784 nan 8.150 nan 0.000 0.410 319 L N 2.389 123.713 121.223 0.170 0.000 2.298 319 L HA 0.606 4.945 4.340 -0.000 0.000 0.284 319 L C -1.043 175.863 176.870 0.060 0.000 1.013 319 L CA -0.873 54.003 54.840 0.060 0.000 0.824 319 L CB 1.556 43.618 42.059 0.004 0.000 1.221 319 L HN 0.413 nan 8.230 nan 0.000 0.418 320 V N 4.052 123.955 119.914 -0.019 0.000 2.409 320 V HA 0.320 4.440 4.120 -0.000 0.000 0.290 320 V C -2.115 173.920 176.094 -0.099 0.000 1.017 320 V CA -1.701 60.612 62.300 0.021 0.000 0.841 320 V CB 1.643 33.521 31.823 0.092 0.000 1.003 320 V HN 0.592 nan 8.190 nan 0.000 0.426 321 P HA 0.064 nan 4.420 nan 0.000 0.263 321 P C 0.394 177.650 177.300 -0.074 0.000 1.195 321 P CA 0.117 63.105 63.100 -0.186 0.000 0.762 321 P CB 1.258 32.925 31.700 -0.054 0.000 0.799 322 A N 2.843 125.611 122.820 -0.086 0.000 2.310 322 A HA -0.017 4.303 4.320 -0.000 0.000 0.230 322 A C 0.907 178.475 177.584 -0.027 0.000 1.294 322 A CA 0.413 52.423 52.037 -0.046 0.000 0.898 322 A CB -1.083 17.886 19.000 -0.051 0.000 0.917 322 A HN 0.583 nan 8.150 nan 0.000 0.491 323 D N -1.389 119.000 120.400 -0.017 0.000 2.462 323 D HA 0.064 4.703 4.640 -0.000 0.000 0.221 323 D C 0.174 176.475 176.300 0.002 0.000 1.173 323 D CA -0.318 53.680 54.000 -0.003 0.000 0.831 323 D CB -0.559 40.243 40.800 0.004 0.000 1.001 323 D HN 0.470 nan 8.370 nan 0.000 0.499 324 N N -0.359 118.342 118.700 0.002 0.000 2.434 324 N HA 0.270 5.010 4.740 -0.000 0.000 0.266 324 N C -1.834 173.668 175.510 -0.012 0.000 1.223 324 N CA -1.413 51.633 53.050 -0.008 0.000 0.972 324 N CB 1.047 39.537 38.487 0.004 0.000 1.207 324 N HN -0.330 nan 8.380 nan 0.000 0.525 325 P HA -0.111 nan 4.420 nan 0.000 0.213 325 P C 1.098 178.402 177.300 0.007 0.000 1.170 325 P CA 1.520 64.612 63.100 -0.013 0.000 0.898 325 P CB 0.022 31.698 31.700 -0.040 0.000 0.787 326 I N -1.202 119.343 120.570 -0.042 0.000 2.423 326 I HA -0.265 3.905 4.170 -0.000 0.000 0.254 326 I C 2.117 178.289 176.117 0.092 0.000 1.151 326 I CA 1.454 62.742 61.300 -0.020 0.000 1.421 326 I CB -0.669 37.237 38.000 -0.156 0.000 1.079 326 I HN -0.049 nan 8.210 nan 0.000 0.431 327 A N 0.718 123.563 122.820 0.041 0.000 1.935 327 A HA -0.093 4.227 4.320 -0.000 0.000 0.214 327 A C 2.279 179.883 177.584 0.033 0.000 1.178 327 A CA 0.791 52.848 52.037 0.034 0.000 0.640 327 A CB -0.229 18.777 19.000 0.009 0.000 0.825 327 A HN 0.249 nan 8.150 nan 0.000 0.447 328 K N -0.015 120.407 120.400 0.037 0.000 2.209 328 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 328 K C 2.143 178.775 176.600 0.055 0.000 1.048 328 K CA 1.725 58.035 56.287 0.038 0.000 0.940 328 K CB -0.301 32.222 32.500 0.039 0.000 0.729 328 K HN 0.745 nan 8.250 nan 0.000 0.451 329 T N -2.157 112.450 114.554 0.088 0.000 2.857 329 T HA -0.013 4.337 4.350 -0.000 0.000 0.266 329 T C 1.313 176.029 174.700 0.027 0.000 1.048 329 T CA 0.671 62.835 62.100 0.107 0.000 1.139 329 T CB -0.440 68.559 68.868 0.219 0.000 0.874 329 T HN 0.286 nan 8.240 nan 0.000 0.455 330 G N 1.688 110.488 108.800 0.001 0.000 2.370 330 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.295 330 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.295 330 G C -0.381 174.405 174.900 -0.189 0.000 1.045 330 G CA 0.373 45.429 45.100 -0.073 0.000 1.199 330 G HN 0.797 nan 8.290 nan 0.000 0.513 331 L N -1.291 119.739 121.223 -0.321 0.000 2.341 331 L HA 0.792 5.132 4.340 -0.000 0.000 0.254 331 L C 0.065 176.461 176.870 -0.790 0.000 1.040 331 L CA -1.619 52.844 54.840 -0.627 0.000 0.837 331 L CB 2.073 43.570 42.059 -0.936 0.000 1.425 331 L HN -0.036 nan 8.230 nan 0.000 0.414 332 V N 0.717 120.121 119.914 -0.851 0.000 2.357 332 V HA 0.261 4.381 4.120 -0.000 0.000 0.284 332 V C -0.230 175.253 176.094 -1.018 0.000 1.018 332 V CA -0.054 61.693 62.300 -0.922 0.000 0.841 332 V CB 1.088 32.265 31.823 -1.077 0.000 0.991 332 V HN 0.554 nan 8.190 nan 0.000 0.437 333 F N 3.681 123.362 119.950 -0.447 0.000 2.727 333 F HA 0.348 4.875 4.527 -0.000 0.000 0.302 333 F C 1.129 176.865 175.800 -0.107 0.000 1.097 333 F CA -0.805 56.960 58.000 -0.393 0.000 1.330 333 F CB -0.481 38.325 39.000 -0.322 0.000 1.084 333 F HN 0.484 nan 8.300 nan 0.000 0.578 334 F N 0.119 120.055 119.950 -0.022 0.000 3.054 334 F HA -0.330 4.197 4.527 -0.000 0.000 0.264 334 F C 0.389 176.307 175.800 0.198 0.000 0.956 334 F CA 0.891 58.925 58.000 0.058 0.000 0.882 334 F CB -1.379 37.629 39.000 0.013 0.000 0.841 334 F HN 0.149 nan 8.300 nan 0.000 0.720 335 D N -0.325 120.293 120.400 0.365 0.000 2.896 335 D HA 0.226 4.866 4.640 -0.000 0.000 0.241 335 D C 1.064 177.542 176.300 0.297 0.000 1.188 335 D CA 0.411 54.651 54.000 0.399 0.000 0.879 335 D CB 1.706 42.880 40.800 0.624 0.000 1.553 335 D HN 0.019 nan 8.370 nan 0.000 0.515 336 T N 2.000 116.689 114.554 0.224 0.000 2.474 336 T HA -0.251 4.099 4.350 -0.000 0.000 0.254 336 T C 2.136 176.952 174.700 0.194 0.000 1.191 336 T CA 1.217 63.416 62.100 0.165 0.000 1.231 336 T CB -0.590 68.367 68.868 0.149 0.000 0.865 336 T HN 0.397 nan 8.240 nan 0.000 0.398 337 L N 0.348 121.708 121.223 0.229 0.000 2.119 337 L HA -0.216 4.124 4.340 -0.000 0.000 0.226 337 L C 2.236 179.278 176.870 0.286 0.000 1.093 337 L CA 2.016 57.013 54.840 0.261 0.000 0.806 337 L CB -1.243 41.006 42.059 0.317 0.000 0.902 337 L HN 0.318 nan 8.230 nan 0.000 0.444 338 F N -0.271 119.741 119.950 0.103 0.000 2.187 338 F HA -0.100 4.427 4.527 -0.000 0.000 0.295 338 F C 2.458 178.286 175.800 0.047 0.000 1.091 338 F CA 1.613 59.617 58.000 0.007 0.000 1.308 338 F CB -0.544 38.375 39.000 -0.135 0.000 1.030 338 F HN 0.200 nan 8.300 nan 0.000 0.487 339 D N -0.079 120.476 120.400 0.258 0.000 2.091 339 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 339 D C 2.112 178.399 176.300 -0.021 0.000 0.980 339 D CA 1.093 55.166 54.000 0.120 0.000 0.831 339 D CB -0.366 40.472 40.800 0.064 0.000 0.987 339 D HN 0.339 nan 8.370 nan 0.000 0.460 340 E N 0.553 120.700 120.200 -0.087 0.000 2.136 340 E HA -0.163 4.186 4.350 -0.000 0.000 0.202 340 E C 1.074 177.552 176.600 -0.203 0.000 1.019 340 E CA 0.818 57.014 56.400 -0.340 0.000 0.819 340 E CB -0.020 29.538 29.700 -0.238 0.000 0.739 340 E HN 0.275 nan 8.360 nan 0.000 0.458 341 N N -0.732 117.947 118.700 -0.034 0.000 2.295 341 N HA 0.107 4.847 4.740 -0.000 0.000 0.221 341 N C 0.739 176.252 175.510 0.005 0.000 1.129 341 N CA 0.101 53.169 53.050 0.030 0.000 0.836 341 N CB 0.876 39.376 38.487 0.021 0.000 1.040 341 N HN 0.074 nan 8.380 nan 0.000 0.494 342 A N 0.778 123.599 122.820 0.002 0.000 1.861 342 A HA 0.482 4.802 4.320 -0.000 0.000 0.212 342 A C 0.934 178.530 177.584 0.021 0.000 1.199 342 A CA 0.893 52.940 52.037 0.017 0.000 0.613 342 A CB 0.188 19.212 19.000 0.040 0.000 0.846 342 A HN 0.251 nan 8.150 nan 0.000 0.446 343 A N -1.393 121.446 122.820 0.031 0.000 2.594 343 A HA 0.584 4.904 4.320 -0.000 0.000 0.295 343 A C -0.095 177.542 177.584 0.089 0.000 1.071 343 A CA -0.151 51.904 52.037 0.030 0.000 0.685 343 A CB 0.225 19.220 19.000 -0.008 0.000 1.285 343 A HN 0.583 nan 8.150 nan 0.000 0.405 344 S N 2.642 118.371 115.700 0.047 0.000 2.817 344 S HA 0.258 4.728 4.470 -0.000 0.000 0.333 344 S C 0.130 174.740 174.600 0.016 0.000 1.227 344 S CA 0.894 59.116 58.200 0.037 0.000 1.027 344 S CB -0.485 62.718 63.200 0.005 0.000 0.732 344 S HN 0.977 nan 8.310 nan 0.000 0.499 345 H N -0.200 118.778 119.070 -0.153 0.000 2.977 345 H HA 0.789 5.345 4.556 -0.000 0.000 0.350 345 H C -1.280 173.822 175.328 -0.376 0.000 1.238 345 H CA -1.243 54.631 56.048 -0.290 0.000 1.124 345 H CB 1.005 30.649 29.762 -0.196 0.000 1.866 345 H HN 0.465 nan 8.280 nan 0.000 0.550 346 I N 0.622 120.902 120.570 -0.483 0.000 2.785 346 I HA 0.669 4.839 4.170 -0.000 0.000 0.302 346 I C -1.013 174.875 176.117 -0.382 0.000 1.069 346 I CA -0.539 60.429 61.300 -0.554 0.000 1.045 346 I CB 1.842 39.372 38.000 -0.783 0.000 1.236 346 I HN 0.940 nan 8.210 nan 0.000 0.429 347 A N 5.548 128.187 122.820 -0.302 0.000 2.398 347 A HA 0.743 5.063 4.320 -0.000 0.000 0.301 347 A C -1.440 176.037 177.584 -0.179 0.000 1.041 347 A CA -0.412 51.518 52.037 -0.179 0.000 0.711 347 A CB 0.494 19.287 19.000 -0.345 0.000 1.240 347 A HN 0.414 nan 8.150 nan 0.000 0.420 348 F N 1.737 121.684 119.950 -0.005 0.000 2.389 348 F HA 0.616 5.143 4.527 -0.000 0.000 0.337 348 F C 1.349 177.114 175.800 -0.057 0.000 1.112 348 F CA 1.352 59.345 58.000 -0.011 0.000 1.192 348 F CB 1.214 40.211 39.000 -0.005 0.000 1.185 348 F HN 1.290 nan 8.300 nan 0.000 0.552 349 G N 1.445 110.354 108.800 0.182 0.000 2.500 349 G HA2 -0.106 3.853 3.960 -0.000 0.000 0.209 349 G HA3 -0.106 3.853 3.960 -0.000 0.000 0.209 349 G C -0.942 174.042 174.900 0.141 0.000 1.283 349 G CA -1.041 44.144 45.100 0.141 0.000 0.960 349 G HN 0.756 nan 8.290 nan 0.000 0.528 350 Q N 0.281 120.175 119.800 0.157 0.000 2.304 350 Q HA 0.496 4.835 4.340 -0.000 0.000 0.301 350 Q C 0.417 176.468 176.000 0.085 0.000 1.063 350 Q CA 1.245 57.126 55.803 0.130 0.000 0.947 350 Q CB 0.484 29.282 28.738 0.100 0.000 1.201 350 Q HN 1.874 nan 8.270 nan 0.000 0.389 351 A N 4.958 127.850 122.820 0.119 0.000 2.276 351 A HA 0.411 4.731 4.320 -0.000 0.000 0.316 351 A C -1.342 176.360 177.584 0.197 0.000 1.229 351 A CA -0.616 51.465 52.037 0.073 0.000 0.851 351 A CB 0.322 19.378 19.000 0.093 0.000 1.165 351 A HN 0.689 nan 8.150 nan 0.000 0.513 352 Y N 2.080 122.442 120.300 0.105 0.000 2.802 352 Y HA -0.072 4.477 4.550 -0.000 0.000 0.333 352 Y C 2.008 178.032 175.900 0.205 0.000 1.244 352 Y CA 0.720 58.887 58.100 0.113 0.000 1.558 352 Y CB 0.136 38.671 38.460 0.125 0.000 1.233 352 Y HN 0.880 nan 8.280 nan 0.000 0.547 353 Q N 1.518 121.537 119.800 0.364 0.000 2.508 353 Q HA -0.177 4.163 4.340 -0.000 0.000 0.214 353 Q C 0.370 176.540 176.000 0.283 0.000 0.979 353 Q CA 1.653 57.675 55.803 0.365 0.000 0.911 353 Q CB -0.311 28.536 28.738 0.180 0.000 0.969 353 Q HN 0.830 nan 8.270 nan 0.000 0.504 354 E N 0.395 120.755 120.200 0.267 0.000 2.516 354 E HA -0.033 4.317 4.350 -0.000 0.000 0.199 354 E C 0.651 177.370 176.600 0.198 0.000 1.069 354 E CA 0.311 56.844 56.400 0.222 0.000 0.876 354 E CB 0.012 29.858 29.700 0.244 0.000 0.843 354 E HN 0.417 nan 8.360 nan 0.000 0.530 355 N N 0.455 119.284 118.700 0.214 0.000 2.220 355 N HA 0.122 4.862 4.740 -0.000 0.000 0.195 355 N C -0.213 175.354 175.510 0.095 0.000 1.123 355 N CA 0.171 53.299 53.050 0.130 0.000 0.874 355 N CB 0.869 39.433 38.487 0.128 0.000 0.995 355 N HN 0.175 nan 8.380 nan 0.000 0.498 356 L N 1.908 123.208 121.223 0.129 0.000 2.262 356 L HA 0.253 4.593 4.340 -0.000 0.000 0.288 356 L C 0.657 177.586 176.870 0.097 0.000 1.035 356 L CA -0.447 54.450 54.840 0.094 0.000 0.820 356 L CB 1.315 43.429 42.059 0.092 0.000 1.204 356 L HN -0.007 nan 8.230 nan 0.000 0.424 357 E N 3.356 123.597 120.200 0.069 0.000 2.558 357 E HA 0.282 4.632 4.350 -0.000 0.000 0.255 357 E C 0.515 177.150 176.600 0.058 0.000 0.968 357 E CA 0.859 57.294 56.400 0.058 0.000 0.939 357 E CB 0.478 30.198 29.700 0.034 0.000 0.921 357 E HN 0.804 nan 8.360 nan 0.000 0.477 363 E N 0.317 120.576 120.200 0.099 0.000 2.244 363 E HA 0.343 4.693 4.350 -0.000 0.000 0.196 363 E C 2.389 179.064 176.600 0.126 0.000 0.939 363 E CA 0.539 57.001 56.400 0.103 0.000 0.884 363 E CB 0.480 30.221 29.700 0.068 0.000 0.850 363 E HN 0.346 nan 8.360 nan 0.000 0.481 364 A N 0.287 123.185 122.820 0.129 0.000 2.235 364 A HA -0.049 4.271 4.320 -0.000 0.000 0.208 364 A C 1.548 179.230 177.584 0.163 0.000 1.172 364 A CA 0.342 52.451 52.037 0.119 0.000 0.786 364 A CB -0.443 18.615 19.000 0.097 0.000 0.804 364 A HN 0.255 nan 8.150 nan 0.000 0.479 365 F N 0.279 120.251 119.950 0.037 0.000 2.179 365 F HA 0.063 4.589 4.527 -0.000 0.000 0.292 365 F C 2.166 177.986 175.800 0.033 0.000 1.089 365 F CA 1.421 59.444 58.000 0.038 0.000 1.295 365 F CB -0.067 38.954 39.000 0.034 0.000 1.041 365 F HN 0.212 nan 8.300 nan 0.000 0.487 366 R N 0.414 121.049 120.500 0.225 0.000 2.328 366 R HA -0.078 4.262 4.340 -0.000 0.000 0.207 366 R C 1.662 177.983 176.300 0.034 0.000 1.056 366 R CA 0.981 57.142 56.100 0.102 0.000 1.016 366 R CB -0.047 30.336 30.300 0.138 0.000 0.872 366 R HN 0.286 nan 8.270 nan 0.000 0.471 367 K N -0.592 119.838 120.400 0.051 0.000 2.214 367 K HA 0.034 4.354 4.320 -0.000 0.000 0.201 367 K C 1.952 178.593 176.600 0.067 0.000 1.049 367 K CA 0.255 56.578 56.287 0.060 0.000 0.978 367 K CB 0.120 32.659 32.500 0.066 0.000 0.842 367 K HN -0.002 nan 8.250 nan 0.000 0.474 368 R N -0.075 120.437 120.500 0.020 0.000 2.280 368 R HA -0.083 4.257 4.340 -0.000 0.000 0.207 368 R C 0.544 176.885 176.300 0.067 0.000 1.043 368 R CA 1.202 57.314 56.100 0.021 0.000 1.006 368 R CB 0.207 30.486 30.300 -0.035 0.000 0.885 368 R HN 0.434 nan 8.270 nan 0.000 0.467 369 G N -1.447 107.325 108.800 -0.046 0.000 2.205 369 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.180 369 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.180 369 G C 0.212 174.874 174.900 -0.396 0.000 1.004 369 G CA -0.364 44.594 45.100 -0.237 0.000 0.670 369 G HN 0.545 nan 8.290 nan 0.000 0.496 370 G N 0.026 108.475 108.800 -0.585 0.000 2.441 370 G HA2 0.420 4.379 3.960 -0.000 0.000 0.243 370 G HA3 0.420 4.379 3.960 -0.000 0.000 0.243 370 G C -0.107 174.621 174.900 -0.285 0.000 1.281 370 G CA 0.455 45.030 45.100 -0.876 0.000 0.854 370 G HN 0.521 nan 8.290 nan 0.000 0.560 371 N N -0.086 118.577 118.700 -0.063 0.000 2.430 371 N HA 0.303 5.043 4.740 -0.000 0.000 0.292 371 N C -0.648 174.992 175.510 0.216 0.000 1.051 371 N CA -0.590 52.495 53.050 0.057 0.000 0.917 371 N CB 1.572 40.056 38.487 -0.005 0.000 1.164 371 N HN 0.570 nan 8.380 nan 0.000 0.484 372 E N 2.391 122.700 120.200 0.180 0.000 2.176 372 E HA 0.566 4.916 4.350 -0.000 0.000 0.267 372 E C -1.486 175.172 176.600 0.097 0.000 0.893 372 E CA -0.532 55.962 56.400 0.156 0.000 0.761 372 E CB 0.954 30.740 29.700 0.143 0.000 1.133 372 E HN 0.503 nan 8.360 nan 0.000 0.409 373 S N 3.225 118.976 115.700 0.084 0.000 2.655 373 S HA 0.255 4.725 4.470 -0.000 0.000 0.266 373 S C -0.085 174.550 174.600 0.059 0.000 1.149 373 S CA -0.623 57.617 58.200 0.066 0.000 0.818 373 S CB 0.730 63.971 63.200 0.067 0.000 1.130 373 S HN 0.604 nan 8.310 nan 0.000 0.476 374 L N 1.456 122.707 121.223 0.048 0.000 2.202 374 L HA 0.266 4.606 4.340 -0.000 0.000 0.205 374 L C 0.572 177.477 176.870 0.059 0.000 1.083 374 L CA 0.741 55.606 54.840 0.042 0.000 0.790 374 L CB 0.167 42.241 42.059 0.026 0.000 0.942 374 L HN 0.603 nan 8.230 nan 0.000 0.452 375 V N -3.200 116.751 119.914 0.062 0.000 2.617 375 V HA 0.365 4.485 4.120 -0.000 0.000 0.298 375 V C -0.813 175.368 176.094 0.145 0.000 1.048 375 V CA -0.652 61.694 62.300 0.078 0.000 0.964 375 V CB 1.419 33.257 31.823 0.025 0.000 1.004 375 V HN 0.145 nan 8.190 nan 0.000 0.466 376 H N 2.243 121.338 119.070 0.040 0.000 2.761 376 H HA 0.661 5.217 4.556 -0.000 0.000 0.263 376 H C -1.316 174.054 175.328 0.070 0.000 1.292 376 H CA -0.295 55.775 56.048 0.037 0.000 1.540 376 H CB 1.184 30.948 29.762 0.004 0.000 1.569 376 H HN 0.685 nan 8.280 nan 0.000 0.510 377 V N 4.807 124.672 119.914 -0.081 0.000 2.370 377 V HA 0.235 4.355 4.120 -0.000 0.000 0.279 377 V C -0.237 175.884 176.094 0.046 0.000 1.029 377 V CA -0.611 61.694 62.300 0.007 0.000 0.870 377 V CB 1.379 33.233 31.823 0.052 0.000 0.984 377 V HN 0.735 nan 8.190 nan 0.000 0.451 378 D N 5.790 126.218 120.400 0.046 0.000 2.303 378 D HA 0.368 5.008 4.640 -0.000 0.000 0.236 378 D C -0.813 175.643 176.300 0.259 0.000 1.068 378 D CA -0.142 53.920 54.000 0.103 0.000 0.830 378 D CB 1.851 42.639 40.800 -0.019 0.000 1.109 378 D HN 0.636 nan 8.370 nan 0.000 0.496 379 W N 1.296 122.597 121.300 0.001 0.000 2.819 379 W HA 0.532 5.192 4.660 -0.000 0.000 0.337 379 W C -1.122 175.399 176.519 0.004 0.000 1.077 379 W CA -1.326 56.021 57.345 0.004 0.000 1.226 379 W CB 0.157 29.646 29.460 0.050 0.000 1.419 379 W HN 0.019 nan 8.180 nan 0.000 0.502 380 M N 4.133 123.768 119.600 0.058 0.000 2.250 380 M HA 0.259 4.738 4.480 -0.000 0.000 0.344 380 M C 1.128 177.319 176.300 -0.182 0.000 1.150 380 M CA -0.469 54.783 55.300 -0.080 0.000 1.147 380 M CB 0.850 33.433 32.600 -0.028 0.000 1.498 380 M HN 0.542 nan 8.290 nan 0.000 0.461 381 I N -1.736 118.666 120.570 -0.280 0.000 4.774 381 I HA 0.462 4.632 4.170 -0.000 0.000 0.330 381 I C 0.912 176.923 176.117 -0.177 0.000 1.287 381 I CA -0.373 60.749 61.300 -0.298 0.000 1.311 381 I CB -0.102 37.564 38.000 -0.556 0.000 1.315 381 I HN 0.610 nan 8.210 nan 0.000 0.459 382 G N 2.196 110.913 108.800 -0.139 0.000 2.554 382 G HA2 0.417 4.376 3.960 -0.000 0.000 0.238 382 G HA3 0.417 4.376 3.960 -0.000 0.000 0.238 382 G C -0.138 174.728 174.900 -0.057 0.000 1.259 382 G CA 0.744 45.802 45.100 -0.070 0.000 0.843 382 G HN 0.649 nan 8.290 nan 0.000 0.582 383 S N -0.438 115.232 115.700 -0.050 0.000 2.757 383 S HA 0.319 4.789 4.470 -0.000 0.000 0.285 383 S C 0.564 175.136 174.600 -0.048 0.000 1.196 383 S CA -0.242 57.931 58.200 -0.044 0.000 0.856 383 S CB 1.326 64.504 63.200 -0.037 0.000 1.212 383 S HN 0.530 nan 8.310 nan 0.000 0.516 384 E N 0.074 120.250 120.200 -0.040 0.000 2.427 384 E HA 0.074 4.424 4.350 -0.000 0.000 0.196 384 E C 0.342 176.919 176.600 -0.039 0.000 1.028 384 E CA 0.665 57.042 56.400 -0.039 0.000 0.864 384 E CB 0.049 29.731 29.700 -0.030 0.000 0.813 384 E HN 0.608 nan 8.360 nan 0.000 0.514 385 E N 0.035 120.213 120.200 -0.036 0.000 2.789 385 E HA 0.080 4.430 4.350 -0.000 0.000 0.208 385 E C -0.680 175.899 176.600 -0.036 0.000 0.988 385 E CA -0.306 56.074 56.400 -0.033 0.000 1.092 385 E CB 0.590 30.275 29.700 -0.025 0.000 1.066 385 E HN 0.082 nan 8.360 nan 0.000 0.465 386 M N 2.462 122.036 119.600 -0.045 0.000 2.063 386 M HA 0.194 4.674 4.480 -0.000 0.000 0.348 386 M C -1.158 175.101 176.300 -0.068 0.000 1.180 386 M CA -0.417 54.859 55.300 -0.040 0.000 1.059 386 M CB 0.354 32.939 32.600 -0.024 0.000 1.544 386 M HN -0.211 nan 8.290 nan 0.000 0.447 387 D N 4.071 124.429 120.400 -0.070 0.000 2.210 387 D HA 0.501 5.141 4.640 -0.000 0.000 0.249 387 D C -0.900 175.307 176.300 -0.155 0.000 1.062 387 D CA -0.065 53.878 54.000 -0.095 0.000 0.891 387 D CB 1.755 42.520 40.800 -0.059 0.000 1.186 387 D HN 0.393 nan 8.370 nan 0.000 0.432 388 V N 2.710 122.501 119.914 -0.205 0.000 2.577 388 V HA 0.273 4.393 4.120 -0.000 0.000 0.303 388 V C -0.331 175.632 176.094 -0.217 0.000 1.042 388 V CA -0.849 61.250 62.300 -0.336 0.000 0.872 388 V CB 2.350 33.860 31.823 -0.522 0.000 0.998 388 V HN 0.427 nan 8.190 nan 0.000 0.423 389 D N 2.397 122.701 120.400 -0.159 0.000 2.414 389 D HA 0.688 5.328 4.640 -0.000 0.000 0.241 389 D C -0.053 176.201 176.300 -0.076 0.000 1.008 389 D CA -0.215 53.768 54.000 -0.028 0.000 1.001 389 D CB 2.731 43.587 40.800 0.094 0.000 1.277 389 D HN 0.756 nan 8.370 nan 0.000 0.538 390 G N 0.467 109.298 108.800 0.051 0.000 2.626 390 G HA2 0.577 4.537 3.960 -0.000 0.000 0.304 390 G HA3 0.577 4.537 3.960 -0.000 0.000 0.304 390 G C -0.666 174.513 174.900 0.465 0.000 1.385 390 G CA -0.496 44.636 45.100 0.053 0.000 0.957 390 G HN 0.262 nan 8.290 nan 0.000 0.504 391 L N 1.377 122.822 121.223 0.371 0.000 2.334 391 L HA 0.550 4.890 4.340 -0.000 0.000 0.275 391 L C -0.377 176.657 176.870 0.273 0.000 1.036 391 L CA -1.132 53.898 54.840 0.318 0.000 0.807 391 L CB 1.176 43.356 42.059 0.201 0.000 1.231 391 L HN 0.415 nan 8.230 nan 0.000 0.438 392 Y N -0.273 120.089 120.300 0.103 0.000 2.496 392 Y HA 0.097 4.647 4.550 -0.000 0.000 0.325 392 Y C 1.388 177.324 175.900 0.060 0.000 1.271 392 Y CA -0.442 57.673 58.100 0.024 0.000 1.368 392 Y CB 0.626 39.040 38.460 -0.077 0.000 1.415 392 Y HN 0.616 nan 8.280 nan 0.000 0.527 393 E N 0.187 120.464 120.200 0.129 0.000 2.338 393 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 393 E C 0.542 177.128 176.600 -0.023 0.000 1.007 393 E CA 1.509 57.849 56.400 -0.102 0.000 0.849 393 E CB 0.008 29.544 29.700 -0.273 0.000 0.774 393 E HN 0.820 nan 8.360 nan 0.000 0.506 394 D N -2.220 118.199 120.400 0.031 0.000 2.346 394 D HA 0.081 4.721 4.640 -0.000 0.000 0.206 394 D C 1.326 177.643 176.300 0.029 0.000 1.001 394 D CA 0.811 54.814 54.000 0.006 0.000 0.871 394 D CB 0.533 41.316 40.800 -0.028 0.000 0.943 394 D HN 0.216 nan 8.370 nan 0.000 0.518 395 G N -0.741 108.106 108.800 0.078 0.000 2.316 395 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.203 395 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.203 395 G C 0.434 175.381 174.900 0.078 0.000 0.999 395 G CA -0.034 45.109 45.100 0.072 0.000 0.649 395 G HN 0.368 nan 8.290 nan 0.000 0.489 396 T N 2.686 117.270 114.554 0.051 0.000 2.908 396 T HA 0.419 4.769 4.350 -0.000 0.000 0.301 396 T C 0.599 175.402 174.700 0.172 0.000 1.019 396 T CA 0.864 62.975 62.100 0.018 0.000 1.152 396 T CB 0.369 69.131 68.868 -0.177 0.000 0.966 396 T HN 0.792 nan 8.240 nan 0.000 0.540 397 R N 0.922 121.509 120.500 0.145 0.000 2.437 397 R HA 0.576 4.916 4.340 -0.000 0.000 0.310 397 R C -0.994 175.437 176.300 0.219 0.000 0.955 397 R CA -0.925 55.305 56.100 0.216 0.000 0.851 397 R CB 0.681 31.063 30.300 0.136 0.000 1.161 397 R HN 0.473 nan 8.270 nan 0.000 0.446 398 T N 2.345 117.095 114.554 0.327 0.000 2.749 398 T HA 0.340 4.690 4.350 -0.000 0.000 0.287 398 T C -2.181 172.665 174.700 0.244 0.000 0.970 398 T CA -1.942 60.338 62.100 0.301 0.000 0.980 398 T CB 1.293 70.408 68.868 0.413 0.000 0.924 398 T HN 0.492 nan 8.240 nan 0.000 0.456 399 P HA 0.184 nan 4.420 nan 0.000 0.267 399 P C -0.003 177.375 177.300 0.130 0.000 1.205 399 P CA -0.286 62.880 63.100 0.111 0.000 0.765 399 P CB 1.262 33.011 31.700 0.081 0.000 0.828 400 L N 2.063 123.324 121.223 0.063 0.000 2.515 400 L HA 0.308 4.647 4.340 -0.000 0.000 0.202 400 L C 1.256 178.149 176.870 0.038 0.000 1.056 400 L CA 0.721 55.615 54.840 0.091 0.000 0.847 400 L CB 0.128 42.161 42.059 -0.043 0.000 1.131 400 L HN 0.354 nan 8.230 nan 0.000 0.484 401 M N -0.637 118.900 119.600 -0.105 0.000 2.484 401 M HA 0.474 4.954 4.480 -0.000 0.000 0.289 401 M C -1.372 174.857 176.300 -0.118 0.000 1.206 401 M CA -0.569 54.627 55.300 -0.175 0.000 0.892 401 M CB 2.969 35.344 32.600 -0.375 0.000 1.712 401 M HN -0.161 nan 8.290 nan 0.000 0.462 402 R N 1.268 121.712 120.500 -0.093 0.000 2.604 402 R HA 0.481 4.821 4.340 -0.000 0.000 0.281 402 R C -0.606 175.656 176.300 -0.064 0.000 1.020 402 R CA -0.766 55.297 56.100 -0.062 0.000 0.899 402 R CB 1.871 32.155 30.300 -0.026 0.000 1.205 402 R HN 0.769 nan 8.270 nan 0.000 0.450 403 R N 0.876 121.343 120.500 -0.056 0.000 3.484 403 R HA -0.299 4.041 4.340 -0.000 0.000 0.260 403 R C 0.668 176.929 176.300 -0.065 0.000 1.053 403 R CA 1.138 57.208 56.100 -0.049 0.000 0.703 403 R CB -1.410 28.871 30.300 -0.032 0.000 1.089 403 R HN 1.170 nan 8.270 nan 0.000 0.459 404 G N -0.836 107.905 108.800 -0.099 0.000 2.225 404 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.254 404 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.254 404 G C 0.212 175.005 174.900 -0.178 0.000 0.988 404 G CA 0.566 45.586 45.100 -0.133 0.000 0.625 404 G HN 0.415 nan 8.290 nan 0.000 0.527 405 R N -0.875 119.548 120.500 -0.129 0.000 2.573 405 R HA 0.511 4.850 4.340 -0.000 0.000 0.272 405 R C -0.280 175.964 176.300 -0.093 0.000 1.009 405 R CA -0.787 55.254 56.100 -0.098 0.000 1.059 405 R CB 0.864 31.157 30.300 -0.012 0.000 1.112 405 R HN 0.205 nan 8.270 nan 0.000 0.517 406 W N 0.443 121.713 121.300 -0.050 0.000 2.170 406 W HA 0.113 4.773 4.660 -0.000 0.000 0.336 406 W C 0.918 177.396 176.519 -0.068 0.000 1.283 406 W CA -0.372 56.933 57.345 -0.068 0.000 1.224 406 W CB 0.689 30.100 29.460 -0.081 0.000 1.132 406 W HN 0.286 nan 8.180 nan 0.000 0.571 407 V N 3.382 123.439 119.914 0.239 0.000 3.604 407 V HA 0.028 4.148 4.120 -0.000 0.000 0.277 407 V C 0.554 176.674 176.094 0.043 0.000 1.399 407 V CA -0.099 62.264 62.300 0.107 0.000 1.034 407 V CB -0.800 31.067 31.823 0.072 0.000 0.824 407 V HN 0.604 nan 8.190 nan 0.000 0.439 408 V N 0.000 119.940 119.914 0.043 0.000 2.409 408 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 408 V CA 0.000 62.158 62.300 -0.237 0.000 1.235 408 V CB 0.000 31.637 31.823 -0.311 0.000 1.184 408 V HN 0.000 nan 8.190 nan 0.000 0.556