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 3i8x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKLTIGLIG NPNSGKTTLF NQLTGSRQRV GNWAGVTVER KEGQFSTTDH DATA SEQUENCE QVTLVDLPGT YSLTTXXXQT SLDEQIACHY ILSGDADLLI NVVDASNLER DATA SEQUENCE NLYLTLQLLE LGIPCIVALN MLDIAEKQNI RIEIDALSAR LGCPVIPLVS DATA SEQUENCE TRGRGIEALK LAIDRYKANE NVELVHYAQP LLNEADSLAK VMPSDIPLKQ DATA SEQUENCE RRWLGLQMLE GDIYSRAYAG EASQHLDAAL ARLRNEMDDP ALHIADARYQ DATA SEQUENCE CIAAICDVVS N 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 K N 3.832 124.234 120.400 0.003 0.000 2.383 2 K HA 0.215 4.535 4.320 -0.000 0.000 0.286 2 K C -0.707 175.896 176.600 0.005 0.000 1.051 2 K CA -0.098 56.193 56.287 0.006 0.000 0.974 2 K CB 0.671 33.179 32.500 0.012 0.000 0.968 2 K HN 0.440 nan 8.250 nan 0.000 0.475 3 K N 3.056 123.453 120.400 -0.006 0.000 2.106 3 K HA 0.258 4.578 4.320 -0.000 0.000 0.246 3 K C -0.352 176.228 176.600 -0.033 0.000 0.987 3 K CA -0.924 55.348 56.287 -0.024 0.000 0.904 3 K CB 0.790 33.265 32.500 -0.042 0.000 1.071 3 K HN 0.447 nan 8.250 nan 0.000 0.453 4 L N 1.066 122.246 121.223 -0.071 0.000 2.290 4 L HA 0.220 4.560 4.340 -0.000 0.000 0.284 4 L C -0.556 176.223 176.870 -0.152 0.000 1.078 4 L CA 0.503 55.257 54.840 -0.143 0.000 0.815 4 L CB 0.729 42.624 42.059 -0.273 0.000 1.162 4 L HN 0.479 nan 8.230 nan 0.000 0.435 5 T N 6.886 121.372 114.554 -0.113 0.000 2.749 5 T HA 0.568 4.917 4.350 -0.000 0.000 0.287 5 T C -0.089 174.587 174.700 -0.040 0.000 0.970 5 T CA -0.101 61.975 62.100 -0.040 0.000 0.980 5 T CB 0.352 69.237 68.868 0.027 0.000 0.924 5 T HN 0.393 nan 8.240 nan 0.000 0.456 6 I N 2.301 122.872 120.570 0.002 0.000 2.433 6 I HA 0.514 4.684 4.170 -0.000 0.000 0.292 6 I C 0.822 177.009 176.117 0.117 0.000 1.001 6 I CA -1.027 60.292 61.300 0.030 0.000 1.119 6 I CB 1.886 39.896 38.000 0.018 0.000 1.289 6 I HN 0.667 nan 8.210 nan 0.000 0.438 7 G N 5.827 114.714 108.800 0.145 0.000 2.338 7 G HA2 0.535 4.494 3.960 -0.000 0.000 0.298 7 G HA3 0.535 4.494 3.960 -0.000 0.000 0.298 7 G C -1.163 173.793 174.900 0.094 0.000 1.140 7 G CA -0.356 44.833 45.100 0.149 0.000 0.860 7 G HN 0.389 nan 8.290 nan 0.000 0.470 8 L N 3.230 124.495 121.223 0.070 0.000 2.280 8 L HA 0.737 5.077 4.340 -0.000 0.000 0.287 8 L C -0.529 176.360 176.870 0.031 0.000 1.023 8 L CA -0.826 54.055 54.840 0.069 0.000 0.819 8 L CB 1.026 43.152 42.059 0.113 0.000 1.212 8 L HN 0.474 nan 8.230 nan 0.000 0.420 9 I N 3.954 124.542 120.570 0.031 0.000 2.686 9 I HA 0.910 5.080 4.170 -0.000 0.000 0.295 9 I C -0.345 175.783 176.117 0.019 0.000 1.114 9 I CA -0.069 61.241 61.300 0.017 0.000 1.038 9 I CB 2.063 40.072 38.000 0.017 0.000 1.238 9 I HN 0.678 nan 8.210 nan 0.000 0.420 10 G N 4.280 113.091 108.800 0.018 0.000 2.451 10 G HA2 0.202 4.162 3.960 -0.000 0.000 0.292 10 G HA3 0.202 4.162 3.960 -0.000 0.000 0.292 10 G C -1.811 173.111 174.900 0.037 0.000 1.427 10 G CA -0.889 44.227 45.100 0.027 0.000 0.792 10 G HN 0.542 nan 8.290 nan 0.000 0.498 11 N N 0.649 119.383 118.700 0.056 0.000 2.371 11 N HA 0.414 5.153 4.740 -0.000 0.000 0.243 11 N C -2.397 173.150 175.510 0.061 0.000 1.287 11 N CA -0.856 52.244 53.050 0.083 0.000 0.911 11 N CB 0.218 38.777 38.487 0.119 0.000 1.142 11 N HN 0.195 nan 8.380 nan 0.000 0.451 12 P HA 0.068 nan 4.420 nan 0.000 0.269 12 P C -0.151 177.173 177.300 0.039 0.000 1.209 12 P CA 0.190 63.315 63.100 0.042 0.000 0.776 12 P CB 0.219 31.942 31.700 0.039 0.000 0.876 13 N N 0.649 119.366 118.700 0.028 0.000 2.725 13 N HA -0.189 4.551 4.740 -0.000 0.000 0.251 13 N C 0.179 175.707 175.510 0.030 0.000 1.031 13 N CA 1.090 54.155 53.050 0.026 0.000 0.720 13 N CB -1.418 37.083 38.487 0.023 0.000 0.930 13 N HN 0.344 nan 8.380 nan 0.000 0.543 14 S N -1.979 113.741 115.700 0.033 0.000 2.523 14 S HA 0.463 4.932 4.470 -0.000 0.000 0.217 14 S C 1.421 176.039 174.600 0.030 0.000 0.996 14 S CA 0.545 58.766 58.200 0.034 0.000 0.921 14 S CB 0.846 64.070 63.200 0.040 0.000 0.829 14 S HN 1.260 nan 8.310 nan 0.000 0.495 15 G N 1.757 110.574 108.800 0.028 0.000 2.138 15 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.193 15 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.193 15 G C 0.548 175.469 174.900 0.037 0.000 0.998 15 G CA 0.306 45.423 45.100 0.028 0.000 0.668 15 G HN 0.479 nan 8.290 nan 0.000 0.516 16 K N -0.174 120.248 120.400 0.037 0.000 2.001 16 K HA -0.031 4.289 4.320 -0.000 0.000 0.208 16 K C 2.593 179.237 176.600 0.074 0.000 1.048 16 K CA 1.924 58.239 56.287 0.046 0.000 0.932 16 K CB -0.291 32.224 32.500 0.023 0.000 0.715 16 K HN 0.264 nan 8.250 nan 0.000 0.437 17 T N 0.551 115.135 114.554 0.051 0.000 2.665 17 T HA -0.150 4.199 4.350 -0.000 0.000 0.268 17 T C 1.792 176.571 174.700 0.130 0.000 1.035 17 T CA 2.075 64.225 62.100 0.083 0.000 1.151 17 T CB -0.514 68.381 68.868 0.045 0.000 0.862 17 T HN 0.369 nan 8.240 nan 0.000 0.438 18 T N 2.285 116.885 114.554 0.075 0.000 2.684 18 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 18 T C 1.874 176.601 174.700 0.045 0.000 1.036 18 T CA 0.938 63.069 62.100 0.052 0.000 1.148 18 T CB -0.488 68.398 68.868 0.029 0.000 0.863 18 T HN 0.097 nan 8.240 nan 0.000 0.436 19 L N 0.741 121.994 121.223 0.050 0.000 2.017 19 L HA 0.054 4.394 4.340 -0.000 0.000 0.208 19 L C 2.020 178.902 176.870 0.020 0.000 1.073 19 L CA 1.593 56.444 54.840 0.018 0.000 0.745 19 L CB -1.114 40.959 42.059 0.024 0.000 0.894 19 L HN 0.259 nan 8.230 nan 0.000 0.432 20 F N 0.587 120.505 119.950 -0.054 0.000 2.091 20 F HA -0.292 4.235 4.527 -0.000 0.000 0.299 20 F C 2.293 178.059 175.800 -0.056 0.000 1.103 20 F CA 2.102 60.073 58.000 -0.049 0.000 1.228 20 F CB -0.400 38.591 39.000 -0.014 0.000 0.984 20 F HN 0.266 nan 8.300 nan 0.000 0.477 21 N N 0.164 118.887 118.700 0.040 0.000 2.142 21 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 21 N C 1.805 177.238 175.510 -0.129 0.000 1.023 21 N CA 1.247 54.265 53.050 -0.053 0.000 0.852 21 N CB -0.590 37.929 38.487 0.054 0.000 0.998 21 N HN 0.463 nan 8.380 nan 0.000 0.424 22 Q N 0.296 120.031 119.800 -0.108 0.000 2.226 22 Q HA -0.004 4.335 4.340 -0.000 0.000 0.204 22 Q C 2.066 177.938 176.000 -0.213 0.000 0.975 22 Q CA 0.627 56.354 55.803 -0.127 0.000 0.866 22 Q CB 0.031 28.710 28.738 -0.099 0.000 0.915 22 Q HN 0.445 nan 8.270 nan 0.000 0.440 23 L N -0.217 120.810 121.223 -0.327 0.000 2.168 23 L HA -0.073 4.267 4.340 -0.000 0.000 0.203 23 L C 2.466 179.087 176.870 -0.414 0.000 1.078 23 L CA 1.590 56.101 54.840 -0.549 0.000 0.780 23 L CB -0.228 41.326 42.059 -0.843 0.000 0.939 23 L HN 0.268 nan 8.230 nan 0.000 0.451 24 T N -4.029 110.292 114.554 -0.389 0.000 3.037 24 T HA 0.299 4.649 4.350 -0.000 0.000 0.252 24 T C 1.339 175.935 174.700 -0.174 0.000 1.073 24 T CA 0.467 62.404 62.100 -0.272 0.000 1.091 24 T CB 0.371 68.927 68.868 -0.521 0.000 0.935 24 T HN 0.430 nan 8.240 nan 0.000 0.488 25 G N 1.979 110.676 108.800 -0.171 0.000 2.583 25 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.292 25 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.292 25 G C 1.247 176.107 174.900 -0.066 0.000 1.203 25 G CA 1.622 46.666 45.100 -0.092 0.000 0.987 25 G HN 1.315 nan 8.290 nan 0.000 0.554 26 S N 0.194 115.871 115.700 -0.037 0.000 2.515 26 S HA 0.070 4.540 4.470 -0.000 0.000 0.231 26 S C 1.376 175.966 174.600 -0.017 0.000 0.987 26 S CA 1.305 59.494 58.200 -0.018 0.000 0.936 26 S CB 0.004 63.198 63.200 -0.010 0.000 0.766 26 S HN 0.727 nan 8.310 nan 0.000 0.528 27 R N 2.847 123.328 120.500 -0.032 0.000 4.138 27 R HA 0.247 4.586 4.340 -0.000 0.000 0.206 27 R C -0.076 176.209 176.300 -0.026 0.000 1.667 27 R CA -0.061 56.026 56.100 -0.020 0.000 1.481 27 R CB -0.353 29.939 30.300 -0.013 0.000 1.388 27 R HN 0.703 nan 8.270 nan 0.000 0.776 28 Q N 0.612 120.413 119.800 0.002 0.000 2.421 28 Q HA 0.518 4.858 4.340 -0.000 0.000 0.280 28 Q C -1.011 175.028 176.000 0.065 0.000 1.085 28 Q CA -1.399 54.437 55.803 0.055 0.000 0.807 28 Q CB 2.142 30.948 28.738 0.114 0.000 1.405 28 Q HN 0.305 nan 8.270 nan 0.000 0.419 29 R N -0.425 120.121 120.500 0.076 0.000 2.803 29 R HA 0.821 5.161 4.340 -0.000 0.000 0.276 29 R C -1.347 174.968 176.300 0.024 0.000 0.978 29 R CA -0.903 55.219 56.100 0.036 0.000 0.939 29 R CB 1.884 32.189 30.300 0.007 0.000 1.179 29 R HN 0.352 nan 8.270 nan 0.000 0.472 30 V N 1.520 121.431 119.914 -0.005 0.000 2.540 30 V HA 0.766 4.886 4.120 -0.000 0.000 0.302 30 V C 0.022 176.081 176.094 -0.059 0.000 1.035 30 V CA -0.015 62.264 62.300 -0.035 0.000 0.873 30 V CB 1.494 33.308 31.823 -0.014 0.000 0.992 30 V HN 1.045 nan 8.190 nan 0.000 0.428 31 G N 3.780 112.516 108.800 -0.106 0.000 3.107 31 G HA2 0.524 4.484 3.960 -0.000 0.000 0.233 31 G HA3 0.524 4.484 3.960 -0.000 0.000 0.233 31 G C -1.189 173.632 174.900 -0.131 0.000 1.168 31 G CA -0.588 44.448 45.100 -0.108 0.000 0.801 31 G HN 0.701 nan 8.290 nan 0.000 0.605 32 N N -0.971 117.647 118.700 -0.136 0.000 2.262 32 N HA 0.256 4.996 4.740 -0.000 0.000 0.295 32 N C -1.398 174.028 175.510 -0.140 0.000 1.161 32 N CA -0.751 52.243 53.050 -0.094 0.000 0.767 32 N CB 1.836 40.325 38.487 0.003 0.000 1.499 32 N HN 0.494 nan 8.380 nan 0.000 0.476 33 W N 0.827 122.123 121.300 -0.007 0.000 2.193 33 W HA 0.354 5.014 4.660 -0.000 0.000 0.338 33 W C 0.959 177.481 176.519 0.004 0.000 1.310 33 W CA -0.200 57.148 57.345 0.005 0.000 1.243 33 W CB 0.398 29.857 29.460 -0.001 0.000 1.165 33 W HN 0.591 nan 8.180 nan 0.000 0.566 34 A N 3.470 126.436 122.820 0.243 0.000 2.540 34 A HA 0.399 4.719 4.320 -0.000 0.000 0.264 34 A C 1.246 178.896 177.584 0.110 0.000 1.080 34 A CA 0.913 53.032 52.037 0.137 0.000 0.776 34 A CB -0.983 18.099 19.000 0.137 0.000 1.011 34 A HN 1.634 nan 8.150 nan 0.000 0.514 35 G N 0.710 109.555 108.800 0.075 0.000 2.141 35 G HA2 0.062 4.021 3.960 -0.000 0.000 0.231 35 G HA3 0.062 4.021 3.960 -0.000 0.000 0.231 35 G C 0.225 175.152 174.900 0.045 0.000 0.984 35 G CA 0.443 45.572 45.100 0.049 0.000 0.660 35 G HN 2.383 nan 8.290 nan 0.000 0.525 36 V N -4.078 115.878 119.914 0.070 0.000 3.206 36 V HA 0.899 5.018 4.120 -0.000 0.000 0.305 36 V C 0.933 177.072 176.094 0.076 0.000 1.257 36 V CA 0.467 62.804 62.300 0.061 0.000 1.057 36 V CB 1.345 33.203 31.823 0.057 0.000 1.075 36 V HN 0.950 nan 8.190 nan 0.000 0.443 37 T N -1.901 112.688 114.554 0.059 0.000 3.107 37 T HA 0.224 4.574 4.350 -0.000 0.000 0.249 37 T C 0.518 175.264 174.700 0.077 0.000 1.096 37 T CA 0.251 62.384 62.100 0.055 0.000 1.012 37 T CB -0.154 68.733 68.868 0.033 0.000 0.977 37 T HN 0.765 nan 8.240 nan 0.000 0.527 38 V N 2.839 122.822 119.914 0.115 0.000 2.540 38 V HA 0.090 4.210 4.120 -0.000 0.000 0.297 38 V C 0.739 176.978 176.094 0.241 0.000 1.024 38 V CA -0.572 61.825 62.300 0.161 0.000 1.105 38 V CB 0.299 32.210 31.823 0.146 0.000 0.938 38 V HN 0.600 nan 8.190 nan 0.000 0.482 39 E N 5.655 125.947 120.200 0.154 0.000 2.417 39 E HA 0.088 4.438 4.350 -0.000 0.000 0.261 39 E C 0.150 176.802 176.600 0.088 0.000 1.000 39 E CA -0.368 56.078 56.400 0.077 0.000 0.919 39 E CB 0.473 30.190 29.700 0.029 0.000 0.955 39 E HN 0.610 nan 8.360 nan 0.000 0.455 40 R N 4.279 124.640 120.500 -0.231 0.000 2.294 40 R HA 0.285 4.624 4.340 -0.000 0.000 0.319 40 R C -1.068 175.025 176.300 -0.344 0.000 0.984 40 R CA -0.667 55.063 56.100 -0.616 0.000 0.861 40 R CB 0.883 30.366 30.300 -1.363 0.000 1.104 40 R HN 0.460 nan 8.270 nan 0.000 0.451 41 K N 3.555 123.791 120.400 -0.274 0.000 2.541 41 K HA 0.221 4.541 4.320 -0.000 0.000 0.250 41 K C -1.658 174.860 176.600 -0.137 0.000 0.950 41 K CA -0.571 55.603 56.287 -0.187 0.000 0.805 41 K CB 1.330 33.677 32.500 -0.254 0.000 1.166 41 K HN 0.793 nan 8.250 nan 0.000 0.430 42 E N 2.233 122.479 120.200 0.078 0.000 2.433 42 E HA 0.742 5.091 4.350 -0.000 0.000 0.278 42 E C -0.782 176.019 176.600 0.336 0.000 0.976 42 E CA -1.429 55.121 56.400 0.251 0.000 0.793 42 E CB 2.043 31.779 29.700 0.060 0.000 1.311 42 E HN 0.583 nan 8.360 nan 0.000 0.460 43 G N 0.257 109.223 108.800 0.276 0.000 2.782 43 G HA2 0.484 4.443 3.960 -0.000 0.000 0.304 43 G HA3 0.484 4.443 3.960 -0.000 0.000 0.304 43 G C -1.510 173.416 174.900 0.044 0.000 1.315 43 G CA -0.641 44.496 45.100 0.062 0.000 0.791 43 G HN 0.330 nan 8.290 nan 0.000 0.519 44 Q N -0.793 119.020 119.800 0.022 0.000 2.389 44 Q HA 0.689 5.029 4.340 -0.000 0.000 0.277 44 Q C -1.397 174.689 176.000 0.143 0.000 1.082 44 Q CA -0.608 55.213 55.803 0.031 0.000 0.810 44 Q CB 2.796 31.531 28.738 -0.005 0.000 1.374 44 Q HN 0.848 nan 8.270 nan 0.000 0.422 45 F N -2.262 117.651 119.950 -0.062 0.000 2.773 45 F HA 0.739 5.265 4.527 -0.000 0.000 0.314 45 F C -1.255 174.532 175.800 -0.021 0.000 1.160 45 F CA -0.834 57.135 58.000 -0.052 0.000 0.920 45 F CB 1.154 40.110 39.000 -0.073 0.000 1.323 45 F HN 0.254 nan 8.300 nan 0.000 0.457 46 S N 0.159 115.912 115.700 0.088 0.000 2.568 46 S HA 0.813 5.283 4.470 -0.000 0.000 0.302 46 S C -0.384 174.298 174.600 0.137 0.000 1.082 46 S CA -0.121 58.080 58.200 0.001 0.000 1.009 46 S CB 2.003 65.216 63.200 0.021 0.000 1.069 46 S HN 1.017 nan 8.310 nan 0.000 0.500 47 T N -1.243 113.361 114.554 0.083 0.000 2.768 47 T HA 0.402 4.752 4.350 -0.000 0.000 0.268 47 T C 1.249 175.995 174.700 0.078 0.000 0.969 47 T CA -0.379 61.802 62.100 0.134 0.000 1.008 47 T CB -0.003 68.969 68.868 0.173 0.000 1.371 47 T HN 0.336 nan 8.240 nan 0.000 0.587 48 T N 1.052 115.649 114.554 0.071 0.000 2.708 48 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 48 T C 1.057 175.748 174.700 -0.014 0.000 1.037 48 T CA 1.660 63.778 62.100 0.030 0.000 1.146 48 T CB -0.512 68.375 68.868 0.032 0.000 0.865 48 T HN 0.634 nan 8.240 nan 0.000 0.435 49 D N -0.540 119.833 120.400 -0.045 0.000 2.392 49 D HA 0.130 4.769 4.640 -0.000 0.000 0.206 49 D C 0.258 176.352 176.300 -0.344 0.000 1.046 49 D CA 0.398 54.265 54.000 -0.222 0.000 0.865 49 D CB 0.271 40.847 40.800 -0.373 0.000 0.969 49 D HN 0.456 nan 8.370 nan 0.000 0.509 50 H N -0.050 119.007 119.070 -0.021 0.000 2.690 50 H HA 0.337 4.893 4.556 -0.000 0.000 0.368 50 H C -0.291 174.965 175.328 -0.119 0.000 1.150 50 H CA -0.731 55.281 56.048 -0.060 0.000 1.174 50 H CB 1.433 31.153 29.762 -0.070 0.000 1.684 50 H HN -0.316 nan 8.280 nan 0.000 0.538 51 Q N 2.070 121.877 119.800 0.012 0.000 2.314 51 Q HA 0.371 4.711 4.340 -0.000 0.000 0.259 51 Q C -0.728 175.172 176.000 -0.166 0.000 0.951 51 Q CA -0.605 55.142 55.803 -0.094 0.000 0.909 51 Q CB 2.330 31.034 28.738 -0.057 0.000 1.236 51 Q HN 0.330 nan 8.270 nan 0.000 0.444 52 V N 2.068 121.768 119.914 -0.356 0.000 2.555 52 V HA 0.445 4.564 4.120 -0.000 0.000 0.302 52 V C 0.020 175.926 176.094 -0.313 0.000 1.038 52 V CA -0.641 61.386 62.300 -0.455 0.000 0.887 52 V CB 2.132 33.363 31.823 -0.987 0.000 0.991 52 V HN 0.688 nan 8.190 nan 0.000 0.434 53 T N 5.798 120.255 114.554 -0.161 0.000 2.743 53 T HA 0.480 4.829 4.350 -0.000 0.000 0.292 53 T C -0.559 174.156 174.700 0.024 0.000 0.972 53 T CA -0.172 61.901 62.100 -0.045 0.000 0.967 53 T CB 0.890 69.753 68.868 -0.008 0.000 0.926 53 T HN 0.348 nan 8.240 nan 0.000 0.459 54 L N 6.020 127.318 121.223 0.125 0.000 2.265 54 L HA 0.505 4.845 4.340 -0.000 0.000 0.289 54 L C -0.659 176.373 176.870 0.270 0.000 1.033 54 L CA -0.413 54.575 54.840 0.247 0.000 0.814 54 L CB 0.871 43.157 42.059 0.378 0.000 1.203 54 L HN 0.401 nan 8.230 nan 0.000 0.423 55 V N 4.500 124.505 119.914 0.153 0.000 2.333 55 V HA 0.246 4.366 4.120 -0.000 0.000 0.274 55 V C -0.092 175.994 176.094 -0.013 0.000 1.028 55 V CA -0.808 61.507 62.300 0.026 0.000 0.851 55 V CB 1.094 32.834 31.823 -0.140 0.000 1.000 55 V HN 0.647 nan 8.190 nan 0.000 0.456 56 D N 4.792 125.124 120.400 -0.114 0.000 2.383 56 D HA 0.314 4.954 4.640 -0.000 0.000 0.252 56 D C -0.350 175.914 176.300 -0.061 0.000 1.166 56 D CA 0.310 54.169 54.000 -0.236 0.000 0.879 56 D CB 0.697 41.073 40.800 -0.707 0.000 1.164 56 D HN 0.396 nan 8.370 nan 0.000 0.462 57 L N 4.915 126.118 121.223 -0.033 0.000 2.334 57 L HA 0.488 4.828 4.340 -0.000 0.000 0.272 57 L C -1.988 174.867 176.870 -0.025 0.000 1.020 57 L CA -2.178 52.663 54.840 0.002 0.000 0.812 57 L CB 1.694 43.718 42.059 -0.059 0.000 1.264 57 L HN 0.296 nan 8.230 nan 0.000 0.439 58 P HA 0.054 nan 4.420 nan 0.000 0.269 58 P C -0.090 177.188 177.300 -0.036 0.000 1.209 58 P CA -0.251 62.821 63.100 -0.047 0.000 0.776 58 P CB 0.425 32.070 31.700 -0.093 0.000 0.876 59 G N 1.143 109.934 108.800 -0.013 0.000 2.380 59 G HA2 0.386 4.346 3.960 -0.000 0.000 0.242 59 G HA3 0.386 4.346 3.960 -0.000 0.000 0.242 59 G C -0.446 174.468 174.900 0.024 0.000 1.298 59 G CA 0.308 45.414 45.100 0.009 0.000 0.878 59 G HN 0.564 nan 8.290 nan 0.000 0.542 60 T N 0.947 115.529 114.554 0.048 0.000 2.982 60 T HA 0.253 4.603 4.350 -0.000 0.000 0.321 60 T C 0.244 175.024 174.700 0.132 0.000 1.229 60 T CA -0.530 61.619 62.100 0.082 0.000 1.044 60 T CB 1.203 70.102 68.868 0.051 0.000 1.184 60 T HN 0.486 nan 8.240 nan 0.000 0.477 61 Y N 3.889 124.226 120.300 0.063 0.000 2.373 61 Y HA 0.331 4.881 4.550 -0.000 0.000 0.293 61 Y C 0.865 176.868 175.900 0.172 0.000 1.129 61 Y CA 1.447 59.603 58.100 0.094 0.000 1.226 61 Y CB 0.180 38.677 38.460 0.061 0.000 1.000 61 Y HN 0.731 nan 8.280 nan 0.000 0.549 62 S N -1.715 114.014 115.700 0.048 0.000 2.636 62 S HA 0.332 4.802 4.470 -0.000 0.000 0.268 62 S C -0.784 173.892 174.600 0.127 0.000 1.159 62 S CA -0.777 57.464 58.200 0.068 0.000 0.815 62 S CB 0.481 63.805 63.200 0.205 0.000 1.130 62 S HN 0.081 nan 8.310 nan 0.000 0.471 63 L N 0.962 122.284 121.223 0.166 0.000 2.848 63 L HA 0.343 4.682 4.340 -0.000 0.000 0.240 63 L C 0.024 177.063 176.870 0.282 0.000 1.232 63 L CA -0.011 54.957 54.840 0.213 0.000 1.031 63 L CB -0.027 42.167 42.059 0.225 0.000 1.338 63 L HN 0.659 nan 8.230 nan 0.000 0.509 64 T N -0.009 114.683 114.554 0.230 0.000 2.794 64 T HA 0.478 4.827 4.350 -0.000 0.000 0.280 64 T C 0.276 175.068 174.700 0.154 0.000 0.987 64 T CA -0.156 62.056 62.100 0.187 0.000 0.993 64 T CB 2.019 70.995 68.868 0.181 0.000 0.939 64 T HN 0.033 nan 8.240 nan 0.000 0.449 70 T N 1.492 116.046 114.554 -0.000 0.000 2.817 70 T HA 0.156 4.506 4.350 -0.000 0.000 0.295 70 T C 0.733 175.420 174.700 -0.021 0.000 0.958 70 T CA 0.259 62.360 62.100 0.001 0.000 1.157 70 T CB 0.443 69.317 68.868 0.010 0.000 0.898 70 T HN 0.487 nan 8.240 nan 0.000 0.536 71 S N 4.110 119.801 115.700 -0.015 0.000 2.550 71 S HA 0.056 4.525 4.470 -0.000 0.000 0.285 71 S C 1.528 176.092 174.600 -0.060 0.000 1.326 71 S CA -0.706 57.477 58.200 -0.030 0.000 1.037 71 S CB 0.265 63.455 63.200 -0.017 0.000 0.838 71 S HN 0.635 nan 8.310 nan 0.000 0.519 72 L N 0.787 121.967 121.223 -0.072 0.000 1.989 72 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 72 L C 2.307 179.095 176.870 -0.135 0.000 1.071 72 L CA 1.990 56.765 54.840 -0.107 0.000 0.749 72 L CB -0.769 41.239 42.059 -0.085 0.000 0.890 72 L HN 0.731 nan 8.230 nan 0.000 0.431 73 D N -0.422 119.914 120.400 -0.107 0.000 2.157 73 D HA -0.274 4.366 4.640 -0.000 0.000 0.191 73 D C 2.080 178.310 176.300 -0.117 0.000 1.004 73 D CA 1.427 55.355 54.000 -0.119 0.000 0.854 73 D CB -0.198 40.567 40.800 -0.059 0.000 0.936 73 D HN 0.291 nan 8.370 nan 0.000 0.446 74 E N 0.681 120.844 120.200 -0.062 0.000 2.031 74 E HA -0.194 4.155 4.350 -0.000 0.000 0.193 74 E C 2.026 178.603 176.600 -0.038 0.000 0.994 74 E CA 1.218 57.606 56.400 -0.021 0.000 0.800 74 E CB -0.140 29.573 29.700 0.022 0.000 0.752 74 E HN 0.366 nan 8.360 nan 0.000 0.447 75 Q N 0.053 119.789 119.800 -0.108 0.000 2.124 75 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 75 Q C 2.456 178.384 176.000 -0.120 0.000 0.977 75 Q CA 1.506 57.195 55.803 -0.190 0.000 0.850 75 Q CB -0.090 28.398 28.738 -0.417 0.000 0.901 75 Q HN 0.346 nan 8.270 nan 0.000 0.429 76 I N 0.197 120.637 120.570 -0.217 0.000 2.163 76 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 76 I C 2.312 178.248 176.117 -0.302 0.000 1.085 76 I CA 1.103 62.178 61.300 -0.374 0.000 1.347 76 I CB -0.366 37.224 38.000 -0.682 0.000 1.044 76 I HN 0.203 nan 8.210 nan 0.000 0.408 77 A N -0.493 122.204 122.820 -0.205 0.000 1.898 77 A HA -0.262 4.057 4.320 -0.000 0.000 0.216 77 A C 2.514 180.119 177.584 0.035 0.000 1.181 77 A CA 1.777 53.753 52.037 -0.101 0.000 0.620 77 A CB -1.281 17.679 19.000 -0.066 0.000 0.819 77 A HN 0.614 nan 8.150 nan 0.000 0.442 78 C N -1.011 118.334 119.300 0.075 0.000 2.453 78 C HA -0.116 4.344 4.460 -0.000 0.000 0.277 78 C C 2.659 177.751 174.990 0.170 0.000 1.262 78 C CA 1.435 60.529 59.018 0.126 0.000 1.718 78 C CB -1.337 26.541 27.740 0.229 0.000 2.031 78 C HN 0.750 nan 8.230 nan 0.000 0.480 79 H N -1.450 117.751 119.070 0.218 0.000 2.319 79 H HA -0.226 4.329 4.556 -0.000 0.000 0.297 79 H C 2.126 177.557 175.328 0.171 0.000 1.097 79 H CA 2.620 58.842 56.048 0.291 0.000 1.285 79 H CB -0.899 29.048 29.762 0.310 0.000 1.368 79 H HN 0.682 nan 8.280 nan 0.000 0.495 80 Y N 1.151 121.486 120.300 0.058 0.000 2.097 80 Y HA -0.228 4.322 4.550 -0.001 0.000 0.282 80 Y C 2.684 178.560 175.900 -0.040 0.000 1.152 80 Y CA 1.768 59.886 58.100 0.030 0.000 1.136 80 Y CB -0.376 38.132 38.460 0.080 0.000 0.975 80 Y HN 0.138 nan 8.280 nan 0.000 0.498 81 I N -0.390 120.189 120.570 0.015 0.000 2.208 81 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 81 I C 2.072 178.042 176.117 -0.246 0.000 1.097 81 I CA 1.236 62.471 61.300 -0.109 0.000 1.363 81 I CB -1.537 36.392 38.000 -0.118 0.000 1.051 81 I HN 0.290 nan 8.210 nan 0.000 0.413 82 L N 0.847 121.918 121.223 -0.255 0.000 2.465 82 L HA -0.052 4.288 4.340 -0.000 0.000 0.224 82 L C 2.685 179.421 176.870 -0.224 0.000 1.145 82 L CA 1.317 55.984 54.840 -0.288 0.000 0.834 82 L CB -1.232 40.587 42.059 -0.400 0.000 0.944 82 L HN 0.353 nan 8.230 nan 0.000 0.451 83 S N -1.044 114.479 115.700 -0.296 0.000 2.428 83 S HA 0.031 4.501 4.470 -0.000 0.000 0.230 83 S C 1.762 176.235 174.600 -0.212 0.000 1.014 83 S CA 0.744 58.782 58.200 -0.270 0.000 0.957 83 S CB -0.355 62.633 63.200 -0.354 0.000 0.784 83 S HN 0.497 nan 8.310 nan 0.000 0.499 84 G N 0.886 109.539 108.800 -0.244 0.000 2.159 84 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.256 84 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.256 84 G C 0.478 175.277 174.900 -0.169 0.000 0.977 84 G CA 0.448 45.443 45.100 -0.175 0.000 0.652 84 G HN 0.485 nan 8.290 nan 0.000 0.531 85 D N 0.534 120.779 120.400 -0.259 0.000 2.144 85 D HA 0.189 4.828 4.640 -0.000 0.000 0.200 85 D C 1.947 178.188 176.300 -0.098 0.000 0.978 85 D CA 1.366 55.259 54.000 -0.177 0.000 0.833 85 D CB -0.207 40.468 40.800 -0.208 0.000 0.961 85 D HN 0.860 nan 8.370 nan 0.000 0.470 86 A N 0.840 123.582 122.820 -0.130 0.000 2.401 86 A HA 0.104 4.424 4.320 -0.000 0.000 0.259 86 A C 0.801 178.360 177.584 -0.041 0.000 1.103 86 A CA -0.238 51.799 52.037 0.001 0.000 0.789 86 A CB 0.517 19.581 19.000 0.108 0.000 1.035 86 A HN -0.025 nan 8.150 nan 0.000 0.491 87 D N 0.377 120.744 120.400 -0.055 0.000 2.289 87 D HA 0.154 4.793 4.640 -0.000 0.000 0.207 87 D C 0.520 176.774 176.300 -0.077 0.000 0.966 87 D CA 1.367 55.329 54.000 -0.063 0.000 0.868 87 D CB 0.005 40.730 40.800 -0.125 0.000 0.943 87 D HN 0.636 nan 8.370 nan 0.000 0.514 88 L N -3.041 118.115 121.223 -0.112 0.000 2.838 88 L HA 0.487 4.826 4.340 -0.000 0.000 0.266 88 L C -1.889 174.965 176.870 -0.028 0.000 1.040 88 L CA -1.123 53.674 54.840 -0.073 0.000 0.906 88 L CB 1.689 43.666 42.059 -0.136 0.000 1.501 88 L HN -0.348 nan 8.230 nan 0.000 0.407 89 L N 1.392 122.613 121.223 -0.004 0.000 2.354 89 L HA 0.636 4.976 4.340 -0.000 0.000 0.269 89 L C -0.926 175.958 176.870 0.023 0.000 1.005 89 L CA -0.633 54.221 54.840 0.024 0.000 0.819 89 L CB 2.302 44.372 42.059 0.018 0.000 1.311 89 L HN 0.498 nan 8.230 nan 0.000 0.423 90 I N 2.095 122.689 120.570 0.040 0.000 2.354 90 I HA 0.216 4.386 4.170 -0.000 0.000 0.286 90 I C -0.385 175.753 176.117 0.035 0.000 1.007 90 I CA -0.336 60.988 61.300 0.040 0.000 1.167 90 I CB 1.514 39.547 38.000 0.055 0.000 1.320 90 I HN 0.507 nan 8.210 nan 0.000 0.458 91 N N 6.737 125.451 118.700 0.024 0.000 2.462 91 N HA 0.233 4.973 4.740 -0.000 0.000 0.242 91 N C -0.894 174.629 175.510 0.022 0.000 1.010 91 N CA -0.321 52.739 53.050 0.017 0.000 0.939 91 N CB 0.982 39.471 38.487 0.005 0.000 1.127 91 N HN 0.257 nan 8.380 nan 0.000 0.509 92 V N 3.862 123.791 119.914 0.026 0.000 2.427 92 V HA 0.266 4.385 4.120 -0.000 0.000 0.268 92 V C 0.203 176.314 176.094 0.029 0.000 1.046 92 V CA -0.619 61.698 62.300 0.028 0.000 0.970 92 V CB 0.754 32.596 31.823 0.032 0.000 1.001 92 V HN 0.320 nan 8.190 nan 0.000 0.476 93 V N 3.912 123.843 119.914 0.028 0.000 2.495 93 V HA 0.362 4.482 4.120 -0.000 0.000 0.298 93 V C -0.251 175.864 176.094 0.034 0.000 1.031 93 V CA -0.651 61.668 62.300 0.033 0.000 0.871 93 V CB 2.112 33.953 31.823 0.029 0.000 0.988 93 V HN 0.943 nan 8.190 nan 0.000 0.432 94 D N 3.813 124.238 120.400 0.042 0.000 2.339 94 D HA 0.401 5.041 4.640 -0.000 0.000 0.241 94 D C 0.926 177.249 176.300 0.039 0.000 1.183 94 D CA 0.052 54.075 54.000 0.039 0.000 0.859 94 D CB 1.856 42.682 40.800 0.044 0.000 1.067 94 D HN 0.586 nan 8.370 nan 0.000 0.484 95 A N 3.097 125.936 122.820 0.031 0.000 2.125 95 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 95 A C 1.976 179.578 177.584 0.030 0.000 1.156 95 A CA 1.504 53.559 52.037 0.029 0.000 0.671 95 A CB -0.458 18.556 19.000 0.023 0.000 0.794 95 A HN 0.601 nan 8.150 nan 0.000 0.459 96 S N -0.895 114.823 115.700 0.030 0.000 2.527 96 S HA 0.066 4.536 4.470 -0.000 0.000 0.222 96 S C 0.563 175.183 174.600 0.033 0.000 0.985 96 S CA 0.292 58.508 58.200 0.028 0.000 0.921 96 S CB -0.101 63.113 63.200 0.023 0.000 0.772 96 S HN 0.487 nan 8.310 nan 0.000 0.529 97 N N 0.907 119.633 118.700 0.043 0.000 2.703 97 N HA 0.255 4.995 4.740 -0.000 0.000 0.283 97 N C -0.003 175.549 175.510 0.070 0.000 1.851 97 N CA -0.105 52.978 53.050 0.055 0.000 0.826 97 N CB 1.340 39.863 38.487 0.060 0.000 1.239 97 N HN 0.179 nan 8.380 nan 0.000 0.495 98 L N 1.209 122.469 121.223 0.062 0.000 2.027 98 L HA -0.033 4.307 4.340 -0.000 0.000 0.206 98 L C 2.283 179.206 176.870 0.087 0.000 1.074 98 L CA 2.075 56.954 54.840 0.064 0.000 0.745 98 L CB -0.170 41.919 42.059 0.050 0.000 0.898 98 L HN 0.375 nan 8.230 nan 0.000 0.433 99 E N -0.584 119.674 120.200 0.097 0.000 2.072 99 E HA -0.298 4.052 4.350 -0.000 0.000 0.191 99 E C 2.432 179.149 176.600 0.195 0.000 0.985 99 E CA 1.205 57.683 56.400 0.130 0.000 0.801 99 E CB -0.201 29.570 29.700 0.117 0.000 0.750 99 E HN 0.460 nan 8.360 nan 0.000 0.452 100 R N 0.458 121.075 120.500 0.195 0.000 2.091 100 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 100 R C 1.960 178.435 176.300 0.293 0.000 1.136 100 R CA 1.997 58.271 56.100 0.290 0.000 0.959 100 R CB -0.237 30.193 30.300 0.217 0.000 0.856 100 R HN 0.251 nan 8.270 nan 0.000 0.437 101 N N 0.162 118.971 118.700 0.181 0.000 2.331 101 N HA -0.088 4.651 4.740 -0.000 0.000 0.180 101 N C 1.582 177.139 175.510 0.079 0.000 1.019 101 N CA 0.875 54.001 53.050 0.125 0.000 0.881 101 N CB 0.060 38.600 38.487 0.089 0.000 0.972 101 N HN 0.285 nan 8.380 nan 0.000 0.435 102 L N 0.030 121.307 121.223 0.090 0.000 2.465 102 L HA -0.122 4.218 4.340 -0.000 0.000 0.224 102 L C 2.076 178.955 176.870 0.015 0.000 1.145 102 L CA 0.400 55.268 54.840 0.047 0.000 0.834 102 L CB -0.381 41.709 42.059 0.052 0.000 0.944 102 L HN 0.184 nan 8.230 nan 0.000 0.451 103 Y N 0.670 120.918 120.300 -0.086 0.000 2.128 103 Y HA -0.325 4.224 4.550 -0.000 0.000 0.284 103 Y C 2.363 178.128 175.900 -0.226 0.000 1.154 103 Y CA 1.897 59.871 58.100 -0.210 0.000 1.149 103 Y CB -0.070 38.166 38.460 -0.373 0.000 0.976 103 Y HN 0.095 nan 8.280 nan 0.000 0.505 104 L N -0.437 120.701 121.223 -0.141 0.000 2.046 104 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 104 L C 2.212 179.013 176.870 -0.115 0.000 1.077 104 L CA 2.608 57.372 54.840 -0.127 0.000 0.747 104 L CB -1.205 40.808 42.059 -0.076 0.000 0.896 104 L HN 0.262 nan 8.230 nan 0.000 0.432 105 T N -0.091 114.413 114.554 -0.084 0.000 2.665 105 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 105 T C 1.858 176.501 174.700 -0.095 0.000 1.035 105 T CA 1.835 63.894 62.100 -0.068 0.000 1.151 105 T CB -0.449 68.397 68.868 -0.037 0.000 0.862 105 T HN 0.183 nan 8.240 nan 0.000 0.438 106 L N 1.100 122.242 121.223 -0.134 0.000 2.083 106 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 106 L C 2.702 179.502 176.870 -0.116 0.000 1.083 106 L CA 1.566 56.324 54.840 -0.137 0.000 0.752 106 L CB -0.921 41.017 42.059 -0.201 0.000 0.899 106 L HN 0.315 nan 8.230 nan 0.000 0.433 107 Q N -0.953 118.757 119.800 -0.151 0.000 2.084 107 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 107 Q C 2.294 178.204 176.000 -0.149 0.000 0.978 107 Q CA 1.404 57.195 55.803 -0.021 0.000 0.844 107 Q CB -0.225 28.520 28.738 0.010 0.000 0.898 107 Q HN 0.485 nan 8.270 nan 0.000 0.426 108 L N 0.194 121.319 121.223 -0.165 0.000 2.056 108 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 108 L C 2.314 179.079 176.870 -0.175 0.000 1.078 108 L CA 0.884 55.606 54.840 -0.198 0.000 0.749 108 L CB -0.446 41.540 42.059 -0.122 0.000 0.901 108 L HN 0.248 nan 8.230 nan 0.000 0.433 109 L N -0.503 120.652 121.223 -0.113 0.000 2.093 109 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 109 L C 2.492 179.321 176.870 -0.070 0.000 1.085 109 L CA 1.160 55.953 54.840 -0.077 0.000 0.755 109 L CB -0.496 41.534 42.059 -0.049 0.000 0.904 109 L HN 0.308 nan 8.230 nan 0.000 0.435 110 E N 0.184 120.353 120.200 -0.053 0.000 2.204 110 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 110 E C 2.241 178.791 176.600 -0.082 0.000 0.989 110 E CA 0.779 57.192 56.400 0.022 0.000 0.824 110 E CB -0.016 29.815 29.700 0.218 0.000 0.756 110 E HN 0.501 nan 8.360 nan 0.000 0.477 111 L N -0.224 120.802 121.223 -0.330 0.000 2.376 111 L HA 0.011 4.351 4.340 -0.000 0.000 0.219 111 L C 1.423 178.157 176.870 -0.226 0.000 1.133 111 L CA 0.594 55.177 54.840 -0.428 0.000 0.816 111 L CB -0.094 41.532 42.059 -0.721 0.000 0.933 111 L HN 0.288 nan 8.230 nan 0.000 0.449 112 G N 0.432 109.140 108.800 -0.153 0.000 2.147 112 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 112 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 112 G C 0.265 175.112 174.900 -0.089 0.000 1.005 112 G CA -0.139 44.904 45.100 -0.094 0.000 0.713 112 G HN 0.186 nan 8.290 nan 0.000 0.515 113 I N 0.406 120.908 120.570 -0.113 0.000 2.441 113 I HA 0.264 4.434 4.170 -0.000 0.000 0.287 113 I C -1.819 174.275 176.117 -0.038 0.000 1.049 113 I CA -2.731 58.519 61.300 -0.083 0.000 1.381 113 I CB 0.194 38.132 38.000 -0.103 0.000 1.409 113 I HN -0.160 nan 8.210 nan 0.000 0.523 114 P HA 0.023 nan 4.420 nan 0.000 0.262 114 P C -0.678 176.640 177.300 0.030 0.000 1.182 114 P CA 0.189 63.315 63.100 0.044 0.000 0.761 114 P CB 0.383 32.162 31.700 0.132 0.000 0.795 115 C N 4.633 123.950 119.300 0.029 0.000 2.698 115 C HA 0.582 5.042 4.460 -0.000 0.000 0.309 115 C C -0.159 174.848 174.990 0.029 0.000 1.186 115 C CA -0.356 58.671 59.018 0.016 0.000 1.474 115 C CB 0.874 28.611 27.740 -0.006 0.000 2.020 115 C HN 0.472 nan 8.230 nan 0.000 0.474 116 I N 3.047 123.634 120.570 0.028 0.000 2.418 116 I HA 0.346 4.515 4.170 -0.000 0.000 0.287 116 I C -0.444 175.687 176.117 0.024 0.000 1.008 116 I CA -0.509 60.810 61.300 0.032 0.000 1.104 116 I CB 1.645 39.670 38.000 0.042 0.000 1.264 116 I HN 0.236 nan 8.210 nan 0.000 0.438 117 V N 5.766 125.692 119.914 0.020 0.000 2.427 117 V HA 0.338 4.458 4.120 -0.000 0.000 0.268 117 V C 0.697 176.803 176.094 0.020 0.000 1.046 117 V CA -0.385 61.925 62.300 0.018 0.000 0.970 117 V CB 1.167 32.999 31.823 0.014 0.000 1.001 117 V HN 0.821 nan 8.190 nan 0.000 0.476 118 A N 6.376 129.209 122.820 0.021 0.000 2.316 118 A HA 0.567 4.887 4.320 -0.000 0.000 0.311 118 A C -0.472 177.124 177.584 0.018 0.000 1.339 118 A CA -0.374 51.674 52.037 0.019 0.000 0.960 118 A CB 0.013 19.023 19.000 0.017 0.000 1.152 118 A HN 0.749 nan 8.150 nan 0.000 0.547 119 L N 3.528 124.761 121.223 0.017 0.000 2.363 119 L HA 0.281 4.621 4.340 -0.000 0.000 0.286 119 L C 0.002 176.883 176.870 0.017 0.000 1.106 119 L CA 0.161 55.012 54.840 0.018 0.000 0.859 119 L CB -0.217 41.853 42.059 0.018 0.000 1.223 119 L HN 0.740 nan 8.230 nan 0.000 0.446 120 N N 4.016 122.728 118.700 0.019 0.000 2.502 120 N HA 0.512 5.252 4.740 -0.000 0.000 0.280 120 N C 0.003 175.524 175.510 0.018 0.000 1.223 120 N CA -0.350 52.711 53.050 0.017 0.000 0.966 120 N CB 1.087 39.585 38.487 0.019 0.000 1.203 120 N HN 0.512 nan 8.380 nan 0.000 0.565 121 M N 0.636 120.246 119.600 0.016 0.000 2.353 121 M HA -0.235 4.245 4.480 -0.000 0.000 0.202 121 M C 0.059 176.368 176.300 0.015 0.000 0.434 121 M CA 0.375 55.685 55.300 0.016 0.000 0.477 121 M CB -2.028 30.584 32.600 0.020 0.000 1.592 121 M HN 0.514 nan 8.290 nan 0.000 0.895 122 L N 0.457 121.688 121.223 0.013 0.000 2.095 122 L HA -0.161 4.179 4.340 -0.000 0.000 0.204 122 L C 2.208 179.084 176.870 0.011 0.000 1.080 122 L CA 2.060 56.907 54.840 0.012 0.000 0.759 122 L CB -0.308 41.757 42.059 0.011 0.000 0.914 122 L HN 0.518 nan 8.230 nan 0.000 0.439 123 D N 0.582 120.988 120.400 0.009 0.000 2.123 123 D HA -0.249 4.390 4.640 -0.000 0.000 0.196 123 D C 2.026 178.332 176.300 0.009 0.000 0.992 123 D CA 1.513 55.517 54.000 0.008 0.000 0.833 123 D CB -0.612 40.192 40.800 0.007 0.000 0.954 123 D HN 0.329 nan 8.370 nan 0.000 0.455 124 I N 0.995 121.571 120.570 0.010 0.000 2.163 124 I HA -0.259 3.910 4.170 -0.000 0.000 0.243 124 I C 2.659 178.784 176.117 0.012 0.000 1.085 124 I CA 1.270 62.577 61.300 0.011 0.000 1.347 124 I CB -0.582 37.426 38.000 0.013 0.000 1.044 124 I HN 0.063 nan 8.210 nan 0.000 0.408 125 A N 0.572 123.401 122.820 0.014 0.000 1.883 125 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 125 A C 2.382 179.973 177.584 0.012 0.000 1.186 125 A CA 2.054 54.100 52.037 0.014 0.000 0.624 125 A CB -0.736 18.274 19.000 0.016 0.000 0.822 125 A HN 0.531 nan 8.150 nan 0.000 0.444 126 E N -0.211 119.996 120.200 0.010 0.000 2.023 126 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 126 E C 1.019 177.623 176.600 0.008 0.000 1.003 126 E CA 1.393 57.798 56.400 0.009 0.000 0.809 126 E CB -0.152 29.552 29.700 0.008 0.000 0.755 126 E HN 0.280 nan 8.360 nan 0.000 0.449 127 K N 0.530 120.935 120.400 0.008 0.000 2.505 127 K HA 0.019 4.338 4.320 -0.000 0.000 0.192 127 K C 1.031 177.636 176.600 0.007 0.000 1.025 127 K CA 0.398 56.689 56.287 0.007 0.000 1.086 127 K CB 0.155 32.659 32.500 0.006 0.000 0.840 127 K HN 0.333 nan 8.250 nan 0.000 0.514 128 Q N 0.309 120.114 119.800 0.008 0.000 2.201 128 Q HA 0.121 4.461 4.340 -0.000 0.000 0.217 128 Q C -0.400 175.605 176.000 0.008 0.000 0.860 128 Q CA -0.261 55.547 55.803 0.008 0.000 0.984 128 Q CB 0.132 28.876 28.738 0.010 0.000 1.095 128 Q HN 0.221 nan 8.270 nan 0.000 0.477 129 N N 1.321 120.026 118.700 0.008 0.000 2.721 129 N HA -0.208 4.531 4.740 -0.000 0.000 0.249 129 N C -0.903 174.612 175.510 0.009 0.000 1.072 129 N CA 0.475 53.529 53.050 0.007 0.000 0.710 129 N CB -0.715 37.776 38.487 0.006 0.000 0.993 129 N HN 0.464 nan 8.380 nan 0.000 0.547 130 I N -0.541 120.035 120.570 0.010 0.000 2.465 130 I HA 0.491 4.660 4.170 -0.000 0.000 0.291 130 I C -0.514 175.611 176.117 0.012 0.000 1.014 130 I CA -0.887 60.420 61.300 0.012 0.000 1.093 130 I CB 1.634 39.643 38.000 0.015 0.000 1.267 130 I HN 0.023 nan 8.210 nan 0.000 0.431 131 R N 6.803 127.310 120.500 0.012 0.000 2.807 131 R HA 0.640 4.980 4.340 -0.000 0.000 0.276 131 R C -1.454 174.854 176.300 0.013 0.000 0.979 131 R CA -0.922 55.185 56.100 0.012 0.000 0.928 131 R CB 1.832 32.138 30.300 0.010 0.000 1.191 131 R HN 0.570 nan 8.270 nan 0.000 0.471 132 I N 2.389 122.967 120.570 0.014 0.000 2.404 132 I HA 0.221 4.391 4.170 -0.000 0.000 0.293 132 I C 0.084 176.208 176.117 0.013 0.000 0.992 132 I CA -0.529 60.780 61.300 0.015 0.000 1.149 132 I CB 1.717 39.727 38.000 0.017 0.000 1.315 132 I HN 0.561 nan 8.210 nan 0.000 0.446 133 E N 5.968 126.175 120.200 0.012 0.000 1.985 133 E HA 0.123 4.473 4.350 -0.000 0.000 0.268 133 E C 0.987 177.594 176.600 0.011 0.000 1.219 133 E CA -0.024 56.383 56.400 0.011 0.000 0.942 133 E CB 0.847 30.552 29.700 0.010 0.000 1.045 133 E HN 0.477 nan 8.360 nan 0.000 0.413 134 I N 1.819 122.396 120.570 0.011 0.000 2.179 134 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 134 I C 1.664 177.788 176.117 0.011 0.000 1.088 134 I CA 1.180 62.487 61.300 0.012 0.000 1.357 134 I CB -0.010 37.997 38.000 0.012 0.000 1.051 134 I HN 0.309 nan 8.210 nan 0.000 0.409 135 D N 0.680 121.086 120.400 0.010 0.000 2.178 135 D HA -0.087 4.553 4.640 -0.000 0.000 0.202 135 D C 2.232 178.537 176.300 0.008 0.000 0.974 135 D CA 1.249 55.255 54.000 0.009 0.000 0.841 135 D CB -0.075 40.730 40.800 0.008 0.000 0.953 135 D HN 0.307 nan 8.370 nan 0.000 0.478 136 A N 0.312 123.136 122.820 0.008 0.000 1.902 136 A HA -0.150 4.169 4.320 -0.000 0.000 0.217 136 A C 2.059 179.648 177.584 0.008 0.000 1.181 136 A CA 1.063 53.104 52.037 0.007 0.000 0.623 136 A CB -0.730 18.274 19.000 0.008 0.000 0.818 136 A HN 0.290 nan 8.150 nan 0.000 0.443 137 L N -0.368 120.861 121.223 0.010 0.000 2.056 137 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 137 L C 2.580 179.455 176.870 0.008 0.000 1.078 137 L CA 2.540 57.386 54.840 0.010 0.000 0.749 137 L CB -0.871 41.195 42.059 0.013 0.000 0.901 137 L HN 0.333 nan 8.230 nan 0.000 0.433 138 S N -0.759 114.947 115.700 0.009 0.000 2.370 138 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 138 S C 2.181 176.785 174.600 0.006 0.000 1.033 138 S CA 1.295 59.501 58.200 0.009 0.000 1.011 138 S CB -0.509 62.697 63.200 0.010 0.000 0.852 138 S HN 0.668 nan 8.310 nan 0.000 0.457 139 A N 1.355 124.179 122.820 0.006 0.000 1.917 139 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 139 A C 2.227 179.813 177.584 0.004 0.000 1.182 139 A CA 1.750 53.790 52.037 0.005 0.000 0.633 139 A CB -0.555 18.448 19.000 0.005 0.000 0.819 139 A HN 0.636 nan 8.150 nan 0.000 0.448 140 R N -0.888 119.614 120.500 0.003 0.000 2.161 140 R HA 0.220 4.560 4.340 -0.000 0.000 0.213 140 R C 1.842 178.142 176.300 -0.001 0.000 1.055 140 R CA 0.787 56.888 56.100 0.002 0.000 0.996 140 R CB -0.223 30.078 30.300 0.002 0.000 0.901 140 R HN 0.474 nan 8.270 nan 0.000 0.456 141 L N -0.836 120.387 121.223 -0.001 0.000 2.270 141 L HA 0.156 4.496 4.340 -0.000 0.000 0.210 141 L C 1.169 178.037 176.870 -0.004 0.000 1.104 141 L CA 0.734 55.571 54.840 -0.004 0.000 0.804 141 L CB -0.135 41.923 42.059 -0.003 0.000 0.937 141 L HN 0.483 nan 8.230 nan 0.000 0.450 142 G N 0.519 109.319 108.800 -0.000 0.000 2.147 142 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 142 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 142 G C 0.099 175.000 174.900 0.002 0.000 1.005 142 G CA 0.152 45.252 45.100 0.000 0.000 0.713 142 G HN 0.505 nan 8.290 nan 0.000 0.515 143 C N -3.066 116.236 119.300 0.004 0.000 3.241 143 C HA 0.899 5.359 4.460 -0.000 0.000 0.312 143 C C -2.595 172.403 174.990 0.014 0.000 1.350 143 C CA -2.200 56.824 59.018 0.010 0.000 1.415 143 C CB 1.524 29.268 27.740 0.008 0.000 1.770 143 C HN 0.162 nan 8.230 nan 0.000 0.466 144 P HA 0.314 nan 4.420 nan 0.000 0.268 144 P C -0.803 176.510 177.300 0.021 0.000 1.205 144 P CA 0.090 63.204 63.100 0.024 0.000 0.771 144 P CB 0.463 32.184 31.700 0.034 0.000 0.858 145 V N 5.069 124.995 119.914 0.019 0.000 2.376 145 V HA 0.303 4.423 4.120 -0.000 0.000 0.287 145 V C -0.110 175.995 176.094 0.019 0.000 1.015 145 V CA -0.454 61.857 62.300 0.018 0.000 0.834 145 V CB 1.337 33.169 31.823 0.015 0.000 1.001 145 V HN 0.362 nan 8.190 nan 0.000 0.428 146 I N 7.385 127.967 120.570 0.020 0.000 2.355 146 I HA 0.408 4.577 4.170 -0.000 0.000 0.288 146 I C -2.366 173.760 176.117 0.015 0.000 0.999 146 I CA -2.731 58.580 61.300 0.019 0.000 1.163 146 I CB 1.836 39.849 38.000 0.022 0.000 1.316 146 I HN 0.356 nan 8.210 nan 0.000 0.454 147 P HA 0.360 nan 4.420 nan 0.000 0.276 147 P C -0.869 176.436 177.300 0.008 0.000 1.235 147 P CA -0.275 62.832 63.100 0.011 0.000 0.772 147 P CB 1.203 32.909 31.700 0.011 0.000 0.871 148 L N 3.738 124.965 121.223 0.007 0.000 2.408 148 L HA 0.368 4.707 4.340 -0.000 0.000 0.268 148 L C -0.320 176.552 176.870 0.003 0.000 0.986 148 L CA -0.732 54.110 54.840 0.002 0.000 0.820 148 L CB 2.573 44.632 42.059 -0.000 0.000 1.303 148 L HN 0.063 nan 8.230 nan 0.000 0.411 149 V N 1.814 121.728 119.914 0.001 0.000 2.257 149 V HA 0.154 4.274 4.120 -0.000 0.000 0.269 149 V C 0.981 177.073 176.094 -0.003 0.000 1.040 149 V CA 0.162 62.463 62.300 0.001 0.000 0.813 149 V CB 0.874 32.698 31.823 0.002 0.000 1.065 149 V HN 0.962 nan 8.190 nan 0.000 0.457 150 S N 2.146 117.844 115.700 -0.003 0.000 2.489 150 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 150 S C 1.944 176.538 174.600 -0.010 0.000 0.995 150 S CA 1.117 59.311 58.200 -0.010 0.000 0.934 150 S CB -0.289 62.907 63.200 -0.007 0.000 0.771 150 S HN 0.821 nan 8.310 nan 0.000 0.522 151 T N 0.376 114.928 114.554 -0.003 0.000 2.821 151 T HA 0.059 4.408 4.350 -0.000 0.000 0.267 151 T C 1.876 176.572 174.700 -0.006 0.000 1.046 151 T CA 0.685 62.783 62.100 -0.002 0.000 1.139 151 T CB -0.396 68.473 68.868 0.002 0.000 0.871 151 T HN 0.424 nan 8.240 nan 0.000 0.454 152 R N 0.772 121.268 120.500 -0.006 0.000 2.240 152 R HA 0.314 4.654 4.340 -0.000 0.000 0.203 152 R C 1.691 177.983 176.300 -0.013 0.000 1.011 152 R CA 0.498 56.593 56.100 -0.008 0.000 1.007 152 R CB -0.006 30.291 30.300 -0.005 0.000 0.911 152 R HN 0.606 nan 8.270 nan 0.000 0.468 153 G N 1.476 110.266 108.800 -0.018 0.000 2.132 153 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.228 153 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.228 153 G C -0.421 174.465 174.900 -0.022 0.000 1.000 153 G CA -0.480 44.604 45.100 -0.027 0.000 0.693 153 G HN 0.041 nan 8.290 nan 0.000 0.515 154 R N 0.013 120.505 120.500 -0.015 0.000 2.234 154 R HA 0.541 4.880 4.340 -0.000 0.000 0.324 154 R C 1.345 177.640 176.300 -0.009 0.000 1.054 154 R CA 0.438 56.533 56.100 -0.009 0.000 0.912 154 R CB 0.830 31.128 30.300 -0.004 0.000 1.030 154 R HN 1.347 nan 8.270 nan 0.000 0.455 155 G N 2.508 111.304 108.800 -0.007 0.000 2.176 155 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.253 155 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.253 155 G C 0.992 175.886 174.900 -0.010 0.000 0.979 155 G CA 0.175 45.273 45.100 -0.004 0.000 0.641 155 G HN 0.590 nan 8.290 nan 0.000 0.530 156 I N 0.636 121.192 120.570 -0.024 0.000 2.208 156 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 156 I C 2.669 178.772 176.117 -0.022 0.000 1.097 156 I CA 1.707 62.981 61.300 -0.043 0.000 1.363 156 I CB -0.146 37.813 38.000 -0.069 0.000 1.051 156 I HN 0.141 nan 8.210 nan 0.000 0.413 157 E N 0.754 120.950 120.200 -0.007 0.000 2.077 157 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 157 E C 2.300 178.915 176.600 0.024 0.000 0.989 157 E CA 1.495 57.902 56.400 0.013 0.000 0.800 157 E CB -0.390 29.317 29.700 0.012 0.000 0.746 157 E HN 0.511 nan 8.360 nan 0.000 0.452 158 A N 0.982 123.813 122.820 0.018 0.000 1.969 158 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 158 A C 2.223 179.827 177.584 0.033 0.000 1.169 158 A CA 1.063 53.115 52.037 0.025 0.000 0.635 158 A CB -0.480 18.531 19.000 0.018 0.000 0.810 158 A HN 0.235 nan 8.150 nan 0.000 0.445 159 L N -0.084 121.154 121.223 0.025 0.000 2.056 159 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 159 L C 2.190 179.101 176.870 0.068 0.000 1.078 159 L CA 2.136 56.997 54.840 0.034 0.000 0.749 159 L CB -0.491 41.572 42.059 0.007 0.000 0.901 159 L HN 0.330 nan 8.230 nan 0.000 0.433 160 K N -0.910 119.536 120.400 0.076 0.000 2.057 160 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 160 K C 2.009 178.682 176.600 0.121 0.000 1.049 160 K CA 1.507 57.874 56.287 0.134 0.000 0.931 160 K CB -0.544 32.037 32.500 0.135 0.000 0.714 160 K HN 0.235 nan 8.250 nan 0.000 0.440 161 L N 1.354 122.630 121.223 0.088 0.000 2.043 161 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 161 L C 2.166 179.091 176.870 0.091 0.000 1.075 161 L CA 1.974 56.863 54.840 0.082 0.000 0.752 161 L CB -0.730 41.363 42.059 0.057 0.000 0.891 161 L HN 0.137 nan 8.230 nan 0.000 0.432 162 A N -0.674 122.196 122.820 0.083 0.000 1.969 162 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 162 A C 2.260 179.914 177.584 0.116 0.000 1.169 162 A CA 1.640 53.729 52.037 0.086 0.000 0.635 162 A CB -0.751 18.288 19.000 0.066 0.000 0.810 162 A HN 0.535 nan 8.150 nan 0.000 0.445 163 I N -0.019 120.620 120.570 0.115 0.000 2.179 163 I HA -0.229 3.940 4.170 -0.000 0.000 0.242 163 I C 1.525 177.747 176.117 0.174 0.000 1.088 163 I CA 1.453 62.811 61.300 0.096 0.000 1.357 163 I CB -0.437 37.606 38.000 0.072 0.000 1.051 163 I HN 0.198 nan 8.210 nan 0.000 0.409 164 D N 0.801 121.331 120.400 0.216 0.000 2.309 164 D HA -0.120 4.519 4.640 -0.000 0.000 0.212 164 D C 1.730 178.175 176.300 0.241 0.000 0.968 164 D CA 0.968 55.154 54.000 0.309 0.000 0.882 164 D CB -0.130 40.808 40.800 0.229 0.000 0.918 164 D HN 0.358 nan 8.370 nan 0.000 0.503 165 R N 0.093 120.699 120.500 0.176 0.000 2.468 165 R HA 0.086 4.426 4.340 -0.000 0.000 0.280 165 R C -0.011 176.336 176.300 0.079 0.000 0.963 165 R CA -0.472 55.688 56.100 0.101 0.000 1.083 165 R CB 0.041 30.383 30.300 0.069 0.000 1.200 165 R HN 0.221 nan 8.270 nan 0.000 0.541 166 Y N 2.085 122.391 120.300 0.011 0.000 2.702 166 Y HA 0.100 4.650 4.550 -0.001 0.000 0.336 166 Y C 0.089 175.986 175.900 -0.006 0.000 1.235 166 Y CA -0.921 57.173 58.100 -0.010 0.000 1.492 166 Y CB 0.507 38.943 38.460 -0.041 0.000 1.308 166 Y HN -0.129 nan 8.280 nan 0.000 0.589 167 K N 2.167 122.516 120.400 -0.084 0.000 2.499 167 K HA 0.755 5.075 4.320 -0.000 0.000 0.284 167 K C -1.494 175.084 176.600 -0.036 0.000 1.039 167 K CA -0.356 55.832 56.287 -0.165 0.000 0.873 167 K CB 0.772 33.191 32.500 -0.135 0.000 1.545 167 K HN 1.007 nan 8.250 nan 0.000 0.402 168 A N 1.586 124.378 122.820 -0.047 0.000 2.498 168 A HA 0.202 4.521 4.320 -0.000 0.000 0.239 168 A C -0.066 177.513 177.584 -0.008 0.000 1.068 168 A CA -0.236 51.790 52.037 -0.017 0.000 0.766 168 A CB -0.624 18.360 19.000 -0.027 0.000 1.003 168 A HN 0.611 nan 8.150 nan 0.000 0.497 169 N N 1.694 120.393 118.700 -0.002 0.000 2.416 169 N HA 0.039 4.778 4.740 -0.000 0.000 0.246 169 N C -0.124 175.382 175.510 -0.007 0.000 1.260 169 N CA 0.270 53.318 53.050 -0.002 0.000 0.897 169 N CB 0.253 38.736 38.487 -0.007 0.000 1.110 169 N HN 0.679 nan 8.380 nan 0.000 0.439 170 E N 0.668 120.865 120.200 -0.004 0.000 2.351 170 E HA -0.046 4.304 4.350 -0.000 0.000 0.266 170 E C -0.156 176.442 176.600 -0.003 0.000 1.031 170 E CA -0.140 56.258 56.400 -0.004 0.000 0.911 170 E CB 0.175 29.874 29.700 -0.002 0.000 0.986 170 E HN 0.285 nan 8.360 nan 0.000 0.446 171 N N 3.660 122.358 118.700 -0.003 0.000 3.103 171 N HA -0.008 4.731 4.740 -0.000 0.000 0.305 171 N C -0.732 174.781 175.510 0.005 0.000 1.232 171 N CA -0.195 52.855 53.050 -0.000 0.000 1.190 171 N CB -0.150 38.336 38.487 -0.002 0.000 1.461 171 N HN 0.301 nan 8.380 nan 0.000 0.538 172 V N -0.924 118.993 119.914 0.006 0.000 2.953 172 V HA 0.366 4.485 4.120 -0.000 0.000 0.304 172 V C 0.568 176.672 176.094 0.017 0.000 1.073 172 V CA -0.945 61.361 62.300 0.010 0.000 1.064 172 V CB 1.218 33.045 31.823 0.007 0.000 1.047 172 V HN 0.374 nan 8.190 nan 0.000 0.478 173 E N 1.467 121.682 120.200 0.024 0.000 2.313 173 E HA 0.356 4.706 4.350 -0.000 0.000 0.276 173 E C -0.469 176.146 176.600 0.025 0.000 1.031 173 E CA -0.340 56.081 56.400 0.035 0.000 0.857 173 E CB 1.521 31.258 29.700 0.060 0.000 1.040 173 E HN 0.800 nan 8.360 nan 0.000 0.408 174 L N 3.520 124.753 121.223 0.016 0.000 3.076 174 L HA 0.215 4.555 4.340 -0.000 0.000 0.173 174 L C -0.006 176.840 176.870 -0.040 0.000 1.343 174 L CA -0.120 54.715 54.840 -0.009 0.000 0.894 174 L CB 0.150 42.201 42.059 -0.015 0.000 1.372 174 L HN 0.329 nan 8.230 nan 0.000 0.565 175 V N -0.167 119.685 119.914 -0.102 0.000 2.583 175 V HA 0.060 4.180 4.120 -0.000 0.000 0.287 175 V C -0.706 175.207 176.094 -0.301 0.000 1.051 175 V CA -0.272 61.861 62.300 -0.280 0.000 1.010 175 V CB 0.827 32.340 31.823 -0.516 0.000 0.988 175 V HN 0.286 nan 8.190 nan 0.000 0.478 176 H N 4.364 123.226 119.070 -0.347 0.000 2.700 176 H HA 0.443 4.999 4.556 -0.000 0.000 0.269 176 H C -0.842 174.353 175.328 -0.222 0.000 1.222 176 H CA -0.361 55.567 56.048 -0.200 0.000 1.254 176 H CB -0.014 29.691 29.762 -0.094 0.000 1.413 176 H HN 0.588 nan 8.280 nan 0.000 0.507 177 Y N 2.293 122.518 120.300 -0.124 0.000 2.304 177 Y HA 0.355 4.904 4.550 -0.000 0.000 0.327 177 Y C 1.003 176.843 175.900 -0.099 0.000 1.209 177 Y CA -0.485 57.578 58.100 -0.062 0.000 1.299 177 Y CB 0.810 39.232 38.460 -0.063 0.000 1.249 177 Y HN 0.673 nan 8.280 nan 0.000 0.519 178 A N 2.152 125.062 122.820 0.149 0.000 2.561 178 A HA -0.083 4.237 4.320 -0.000 0.000 0.234 178 A C 1.405 179.009 177.584 0.033 0.000 1.055 178 A CA -0.281 51.802 52.037 0.078 0.000 0.756 178 A CB 0.249 19.282 19.000 0.055 0.000 0.986 178 A HN 0.923 nan 8.150 nan 0.000 0.505 179 Q N 2.056 121.860 119.800 0.005 0.000 2.084 179 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 179 Q C -0.951 175.038 176.000 -0.018 0.000 0.978 179 Q CA 2.668 58.464 55.803 -0.013 0.000 0.844 179 Q CB -1.039 27.695 28.738 -0.007 0.000 0.898 179 Q HN 0.655 nan 8.270 nan 0.000 0.426 180 P HA -0.154 nan 4.420 nan 0.000 0.215 180 P C 0.925 178.199 177.300 -0.043 0.000 1.153 180 P CA 1.184 64.265 63.100 -0.031 0.000 0.853 180 P CB -0.106 31.572 31.700 -0.038 0.000 0.788 181 L N -1.548 119.649 121.223 -0.043 0.000 2.042 181 L HA -0.180 4.159 4.340 -0.000 0.000 0.210 181 L C 2.468 179.273 176.870 -0.108 0.000 1.076 181 L CA 1.360 56.156 54.840 -0.073 0.000 0.749 181 L CB -0.962 41.064 42.059 -0.054 0.000 0.893 181 L HN -0.024 nan 8.230 nan 0.000 0.432 182 L N -0.439 120.735 121.223 -0.081 0.000 2.093 182 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 182 L C 2.327 179.157 176.870 -0.066 0.000 1.085 182 L CA 0.912 55.702 54.840 -0.084 0.000 0.755 182 L CB -0.584 41.450 42.059 -0.042 0.000 0.904 182 L HN 0.366 nan 8.230 nan 0.000 0.435 183 N N -0.277 118.394 118.700 -0.049 0.000 2.142 183 N HA -0.151 4.588 4.740 -0.000 0.000 0.186 183 N C 1.778 177.262 175.510 -0.044 0.000 1.023 183 N CA 1.018 54.044 53.050 -0.039 0.000 0.852 183 N CB -0.137 38.333 38.487 -0.028 0.000 0.998 183 N HN 0.284 nan 8.380 nan 0.000 0.424 184 E N 0.977 121.147 120.200 -0.051 0.000 2.106 184 E HA 0.001 4.351 4.350 -0.000 0.000 0.192 184 E C 1.907 178.468 176.600 -0.065 0.000 0.984 184 E CA 0.661 57.031 56.400 -0.050 0.000 0.806 184 E CB -0.330 29.341 29.700 -0.048 0.000 0.750 184 E HN 0.306 nan 8.360 nan 0.000 0.458 185 A N 1.516 124.280 122.820 -0.093 0.000 1.940 185 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 185 A C 1.993 179.529 177.584 -0.080 0.000 1.176 185 A CA 2.050 54.021 52.037 -0.110 0.000 0.631 185 A CB -0.517 18.383 19.000 -0.166 0.000 0.814 185 A HN 0.179 nan 8.150 nan 0.000 0.446 186 D N -0.863 119.498 120.400 -0.065 0.000 2.123 186 D HA -0.057 4.583 4.640 -0.000 0.000 0.200 186 D C 2.183 178.454 176.300 -0.048 0.000 0.976 186 D CA 1.440 55.410 54.000 -0.049 0.000 0.831 186 D CB 0.005 40.781 40.800 -0.039 0.000 0.974 186 D HN 0.327 nan 8.370 nan 0.000 0.469 187 S N -0.294 115.378 115.700 -0.046 0.000 2.370 187 S HA -0.130 4.339 4.470 -0.000 0.000 0.226 187 S C 2.065 176.621 174.600 -0.072 0.000 1.033 187 S CA 0.699 58.870 58.200 -0.048 0.000 1.011 187 S CB -0.289 62.894 63.200 -0.029 0.000 0.852 187 S HN 0.311 nan 8.310 nan 0.000 0.457 188 L N 1.083 122.266 121.223 -0.066 0.000 2.027 188 L HA -0.119 4.221 4.340 -0.000 0.000 0.206 188 L C 2.878 179.701 176.870 -0.078 0.000 1.074 188 L CA 1.141 55.934 54.840 -0.078 0.000 0.745 188 L CB -0.902 41.123 42.059 -0.057 0.000 0.898 188 L HN 0.323 nan 8.230 nan 0.000 0.433 189 A N 0.529 123.313 122.820 -0.060 0.000 1.903 189 A HA -0.290 4.029 4.320 -0.000 0.000 0.219 189 A C 2.303 179.857 177.584 -0.050 0.000 1.191 189 A CA 2.179 54.189 52.037 -0.045 0.000 0.638 189 A CB -0.545 18.434 19.000 -0.035 0.000 0.823 189 A HN 0.357 nan 8.150 nan 0.000 0.451 190 K N -0.702 119.663 120.400 -0.059 0.000 2.113 190 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 190 K C 1.625 178.181 176.600 -0.073 0.000 1.047 190 K CA 1.752 58.004 56.287 -0.059 0.000 0.928 190 K CB -0.413 32.052 32.500 -0.058 0.000 0.716 190 K HN 0.636 nan 8.250 nan 0.000 0.446 191 V N -1.681 118.167 119.914 -0.110 0.000 3.621 191 V HA 0.197 4.316 4.120 -0.000 0.000 0.285 191 V C 0.595 176.635 176.094 -0.090 0.000 1.346 191 V CA -0.147 62.075 62.300 -0.129 0.000 1.104 191 V CB -0.421 31.247 31.823 -0.258 0.000 0.913 191 V HN 0.072 nan 8.190 nan 0.000 0.432 192 M N 1.448 121.011 119.600 -0.062 0.000 2.228 192 M HA 0.413 4.892 4.480 -0.000 0.000 0.326 192 M C -2.092 174.197 176.300 -0.019 0.000 1.122 192 M CA -1.476 53.806 55.300 -0.030 0.000 1.161 192 M CB 0.074 32.667 32.600 -0.012 0.000 1.437 192 M HN -0.028 nan 8.290 nan 0.000 0.465 193 P HA -0.067 nan 4.420 nan 0.000 0.261 193 P C 0.146 177.444 177.300 -0.004 0.000 1.165 193 P CA 0.335 63.433 63.100 -0.003 0.000 0.759 193 P CB 0.343 32.046 31.700 0.005 0.000 0.772 194 S N 1.871 117.566 115.700 -0.008 0.000 2.419 194 S HA -0.192 4.278 4.470 -0.000 0.000 0.233 194 S C 1.285 175.881 174.600 -0.007 0.000 1.016 194 S CA 1.373 59.567 58.200 -0.010 0.000 0.974 194 S CB -0.650 62.544 63.200 -0.010 0.000 0.786 194 S HN 0.579 nan 8.310 nan 0.000 0.492 195 D N 1.486 121.884 120.400 -0.005 0.000 2.323 195 D HA 0.033 4.673 4.640 -0.000 0.000 0.209 195 D C 0.618 176.914 176.300 -0.006 0.000 0.973 195 D CA -0.071 53.926 54.000 -0.006 0.000 0.874 195 D CB -0.541 40.256 40.800 -0.005 0.000 0.930 195 D HN 0.458 nan 8.370 nan 0.000 0.521 196 I N 2.072 122.642 120.570 0.000 0.000 2.533 196 I HA 0.108 4.278 4.170 -0.000 0.000 0.284 196 I C -1.989 174.122 176.117 -0.011 0.000 1.109 196 I CA -1.807 59.492 61.300 -0.001 0.000 1.412 196 I CB 0.353 38.364 38.000 0.019 0.000 1.396 196 I HN -0.292 nan 8.210 nan 0.000 0.543 197 P HA -0.106 nan 4.420 nan 0.000 0.267 197 P C 0.541 177.831 177.300 -0.016 0.000 1.201 197 P CA -0.202 62.883 63.100 -0.024 0.000 0.775 197 P CB 0.590 32.267 31.700 -0.039 0.000 0.854 198 L N 3.671 124.886 121.223 -0.014 0.000 2.017 198 L HA -0.168 4.171 4.340 -0.000 0.000 0.208 198 L C 2.038 178.909 176.870 0.001 0.000 1.073 198 L CA 1.977 56.812 54.840 -0.008 0.000 0.745 198 L CB -0.981 41.072 42.059 -0.009 0.000 0.894 198 L HN 0.259 nan 8.230 nan 0.000 0.432 199 K N -0.819 119.579 120.400 -0.003 0.000 2.074 199 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 199 K C 2.120 178.740 176.600 0.034 0.000 1.048 199 K CA 2.100 58.392 56.287 0.009 0.000 0.926 199 K CB -0.120 32.371 32.500 -0.015 0.000 0.713 199 K HN 0.585 nan 8.250 nan 0.000 0.444 200 Q N -0.346 119.454 119.800 0.000 0.000 2.119 200 Q HA -0.119 4.221 4.340 -0.000 0.000 0.201 200 Q C 2.135 178.189 176.000 0.090 0.000 0.972 200 Q CA 1.092 56.902 55.803 0.013 0.000 0.847 200 Q CB 0.006 28.705 28.738 -0.064 0.000 0.903 200 Q HN 0.261 nan 8.270 nan 0.000 0.433 201 R N 0.344 120.872 120.500 0.046 0.000 2.075 201 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 201 R C 2.298 178.617 176.300 0.031 0.000 1.126 201 R CA 0.920 57.042 56.100 0.036 0.000 0.963 201 R CB -0.100 30.205 30.300 0.008 0.000 0.858 201 R HN 0.158 nan 8.270 nan 0.000 0.435 202 R N -0.540 119.980 120.500 0.032 0.000 2.081 202 R HA -0.186 4.153 4.340 -0.000 0.000 0.235 202 R C 1.961 178.273 176.300 0.021 0.000 1.131 202 R CA 1.609 57.713 56.100 0.007 0.000 0.960 202 R CB -0.314 29.991 30.300 0.008 0.000 0.856 202 R HN 0.337 nan 8.270 nan 0.000 0.436 203 W N 1.458 122.697 121.300 -0.103 0.000 2.355 203 W HA -0.149 4.511 4.660 -0.000 0.000 0.309 203 W C 1.654 178.103 176.519 -0.116 0.000 1.206 203 W CA 1.268 58.544 57.345 -0.114 0.000 1.284 203 W CB -0.300 29.097 29.460 -0.106 0.000 1.145 203 W HN -0.043 nan 8.180 nan 0.000 0.502 204 L N 0.411 121.695 121.223 0.102 0.000 2.042 204 L HA -0.157 4.182 4.340 -0.000 0.000 0.210 204 L C 2.717 179.478 176.870 -0.182 0.000 1.076 204 L CA 1.579 56.376 54.840 -0.071 0.000 0.749 204 L CB -1.530 40.559 42.059 0.050 0.000 0.893 204 L HN 0.244 nan 8.230 nan 0.000 0.432 205 G N 0.007 108.730 108.800 -0.128 0.000 2.446 205 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 205 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 205 G C 1.621 176.397 174.900 -0.207 0.000 1.168 205 G CA 0.691 45.708 45.100 -0.137 0.000 0.771 205 G HN 0.242 nan 8.290 nan 0.000 0.551 206 L N -0.059 120.987 121.223 -0.295 0.000 2.083 206 L HA -0.103 4.236 4.340 -0.000 0.000 0.209 206 L C 3.225 179.873 176.870 -0.370 0.000 1.083 206 L CA 0.894 55.511 54.840 -0.372 0.000 0.752 206 L CB -0.261 41.491 42.059 -0.512 0.000 0.899 206 L HN 0.190 nan 8.230 nan 0.000 0.433 207 Q N -0.649 118.854 119.800 -0.495 0.000 2.119 207 Q HA -0.169 4.171 4.340 -0.000 0.000 0.201 207 Q C 2.219 178.074 176.000 -0.243 0.000 0.972 207 Q CA 1.568 57.096 55.803 -0.459 0.000 0.847 207 Q CB -0.240 28.062 28.738 -0.726 0.000 0.903 207 Q HN 0.561 nan 8.270 nan 0.000 0.433 208 M N 0.051 119.535 119.600 -0.193 0.000 2.086 208 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 208 M C 2.223 178.473 176.300 -0.082 0.000 1.067 208 M CA 1.267 56.506 55.300 -0.102 0.000 1.116 208 M CB -0.346 32.211 32.600 -0.072 0.000 1.348 208 M HN 0.103 nan 8.290 nan 0.000 0.407 209 L N -0.330 120.831 121.223 -0.104 0.000 2.083 209 L HA -0.207 4.132 4.340 -0.000 0.000 0.209 209 L C 2.379 179.215 176.870 -0.058 0.000 1.083 209 L CA 1.248 56.042 54.840 -0.078 0.000 0.752 209 L CB -0.670 41.329 42.059 -0.100 0.000 0.899 209 L HN 0.377 nan 8.230 nan 0.000 0.433 210 E N -0.017 120.135 120.200 -0.080 0.000 2.409 210 E HA -0.121 4.229 4.350 -0.000 0.000 0.198 210 E C 1.307 177.898 176.600 -0.014 0.000 1.024 210 E CA 0.596 56.973 56.400 -0.039 0.000 0.861 210 E CB 0.093 29.758 29.700 -0.059 0.000 0.788 210 E HN 0.545 nan 8.360 nan 0.000 0.521 211 G N 1.720 110.507 108.800 -0.022 0.000 2.148 211 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.203 211 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.203 211 G C -0.172 174.733 174.900 0.008 0.000 0.993 211 G CA 0.107 45.207 45.100 -0.000 0.000 0.661 211 G HN 0.343 nan 8.290 nan 0.000 0.518 212 D N 1.038 121.431 120.400 -0.010 0.000 2.358 212 D HA 0.285 4.925 4.640 -0.000 0.000 0.258 212 D C 1.837 178.165 176.300 0.047 0.000 1.223 212 D CA -0.467 53.543 54.000 0.016 0.000 0.886 212 D CB 0.299 41.077 40.800 -0.036 0.000 1.120 212 D HN 0.123 nan 8.370 nan 0.000 0.482 213 I N 4.007 124.631 120.570 0.089 0.000 2.480 213 I HA -0.195 3.975 4.170 -0.000 0.000 0.251 213 I C 1.871 178.094 176.117 0.175 0.000 1.124 213 I CA 0.339 61.701 61.300 0.104 0.000 1.444 213 I CB -1.020 37.036 38.000 0.093 0.000 1.098 213 I HN 0.485 nan 8.210 nan 0.000 0.428 214 Y N 2.735 123.083 120.300 0.080 0.000 2.165 214 Y HA -0.223 4.327 4.550 -0.000 0.000 0.286 214 Y C 2.810 178.841 175.900 0.219 0.000 1.155 214 Y CA 1.361 59.544 58.100 0.139 0.000 1.164 214 Y CB -0.500 38.057 38.460 0.160 0.000 0.978 214 Y HN 0.071 nan 8.280 nan 0.000 0.513 215 S N 0.311 116.085 115.700 0.124 0.000 2.419 215 S HA -0.198 4.271 4.470 -0.000 0.000 0.235 215 S C 1.889 176.532 174.600 0.072 0.000 1.019 215 S CA 1.279 59.511 58.200 0.053 0.000 0.982 215 S CB -0.300 62.868 63.200 -0.053 0.000 0.789 215 S HN 0.498 nan 8.310 nan 0.000 0.490 216 R N 1.185 121.717 120.500 0.052 0.000 2.193 216 R HA 0.036 4.376 4.340 -0.000 0.000 0.229 216 R C 2.399 178.715 176.300 0.026 0.000 1.110 216 R CA 1.086 57.208 56.100 0.037 0.000 0.988 216 R CB -0.397 29.924 30.300 0.035 0.000 0.871 216 R HN 0.423 nan 8.270 nan 0.000 0.458 217 A N 0.172 122.991 122.820 -0.001 0.000 2.014 217 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 217 A C 1.381 178.859 177.584 -0.177 0.000 1.163 217 A CA 0.818 52.796 52.037 -0.098 0.000 0.652 217 A CB -0.302 18.599 19.000 -0.164 0.000 0.808 217 A HN 0.272 nan 8.150 nan 0.000 0.449 218 Y N -0.641 119.582 120.300 -0.129 0.000 2.475 218 Y HA 0.194 4.743 4.550 -0.001 0.000 0.289 218 Y C 2.498 178.367 175.900 -0.052 0.000 1.121 218 Y CA 0.473 58.519 58.100 -0.090 0.000 1.257 218 Y CB -0.148 38.257 38.460 -0.092 0.000 1.026 218 Y HN 0.298 nan 8.280 nan 0.000 0.555 219 A N -0.054 122.821 122.820 0.091 0.000 2.238 219 A HA 0.373 4.693 4.320 -0.000 0.000 0.208 219 A C 2.089 179.683 177.584 0.016 0.000 1.177 219 A CA 0.825 52.890 52.037 0.046 0.000 0.804 219 A CB -1.220 17.797 19.000 0.028 0.000 0.823 219 A HN 0.516 nan 8.150 nan 0.000 0.482 220 G N 0.523 109.328 108.800 0.009 0.000 2.660 220 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.321 220 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.321 220 G C 0.663 175.569 174.900 0.010 0.000 1.246 220 G CA 0.673 45.774 45.100 0.001 0.000 1.000 220 G HN 0.535 nan 8.290 nan 0.000 0.550 221 E N 1.553 121.757 120.200 0.007 0.000 2.502 221 E HA 0.318 4.668 4.350 -0.000 0.000 0.194 221 E C 2.632 179.257 176.600 0.041 0.000 1.062 221 E CA 0.602 57.023 56.400 0.037 0.000 0.867 221 E CB -0.040 29.682 29.700 0.036 0.000 0.888 221 E HN 0.657 nan 8.360 nan 0.000 0.510 222 A N 1.497 124.305 122.820 -0.020 0.000 1.978 222 A HA -0.227 4.092 4.320 -0.000 0.000 0.220 222 A C 2.310 179.939 177.584 0.074 0.000 1.170 222 A CA 1.714 53.732 52.037 -0.033 0.000 0.636 222 A CB -0.533 18.441 19.000 -0.043 0.000 0.810 222 A HN 0.263 nan 8.150 nan 0.000 0.448 223 S N -0.569 115.170 115.700 0.065 0.000 2.402 223 S HA -0.278 4.192 4.470 -0.000 0.000 0.233 223 S C 1.964 176.613 174.600 0.082 0.000 1.030 223 S CA 1.958 60.195 58.200 0.061 0.000 1.003 223 S CB -0.360 62.864 63.200 0.040 0.000 0.813 223 S HN 0.705 nan 8.310 nan 0.000 0.477 224 Q N -0.794 119.089 119.800 0.139 0.000 2.378 224 Q HA 0.091 4.431 4.340 -0.000 0.000 0.205 224 Q C 1.465 177.456 176.000 -0.014 0.000 0.954 224 Q CA 0.932 56.776 55.803 0.069 0.000 0.901 224 Q CB -0.029 28.743 28.738 0.057 0.000 0.981 224 Q HN 0.740 nan 8.270 nan 0.000 0.483 225 H N -0.998 118.066 119.070 -0.011 0.000 2.551 225 H HA 0.062 4.618 4.556 -0.000 0.000 0.271 225 H C 1.487 176.805 175.328 -0.017 0.000 0.984 225 H CA -0.009 56.030 56.048 -0.014 0.000 1.164 225 H CB 0.678 30.431 29.762 -0.015 0.000 1.437 225 H HN 0.157 nan 8.280 nan 0.000 0.550 226 L N 1.344 122.614 121.223 0.079 0.000 2.072 226 L HA -0.090 4.250 4.340 -0.000 0.000 0.205 226 L C 1.606 178.483 176.870 0.012 0.000 1.079 226 L CA 1.557 56.419 54.840 0.036 0.000 0.752 226 L CB -0.264 41.808 42.059 0.022 0.000 0.906 226 L HN -0.013 nan 8.230 nan 0.000 0.436 227 D N 0.106 120.507 120.400 0.002 0.000 2.123 227 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 227 D C 2.150 178.444 176.300 -0.010 0.000 0.992 227 D CA 1.582 55.578 54.000 -0.007 0.000 0.833 227 D CB -0.133 40.658 40.800 -0.014 0.000 0.954 227 D HN 0.507 nan 8.370 nan 0.000 0.455 228 A N 0.705 123.517 122.820 -0.013 0.000 1.968 228 A HA 0.082 4.401 4.320 -0.000 0.000 0.217 228 A C 2.268 179.850 177.584 -0.003 0.000 1.169 228 A CA 1.733 53.763 52.037 -0.013 0.000 0.638 228 A CB -0.409 18.576 19.000 -0.025 0.000 0.812 228 A HN 0.226 nan 8.150 nan 0.000 0.446 229 A N -0.219 122.605 122.820 0.006 0.000 1.897 229 A HA 0.055 4.375 4.320 -0.000 0.000 0.215 229 A C 2.081 179.659 177.584 -0.010 0.000 1.181 229 A CA 1.296 53.333 52.037 0.001 0.000 0.620 229 A CB -0.502 18.500 19.000 0.004 0.000 0.821 229 A HN 0.444 nan 8.150 nan 0.000 0.443 230 L N -0.805 120.413 121.223 -0.009 0.000 2.217 230 L HA -0.115 4.224 4.340 -0.000 0.000 0.211 230 L C 3.012 179.877 176.870 -0.009 0.000 1.107 230 L CA 0.737 55.571 54.840 -0.010 0.000 0.783 230 L CB -0.445 41.610 42.059 -0.007 0.000 0.919 230 L HN 0.435 nan 8.230 nan 0.000 0.442 231 A N 0.417 123.232 122.820 -0.009 0.000 1.877 231 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 231 A C 2.398 179.976 177.584 -0.010 0.000 1.186 231 A CA 1.373 53.405 52.037 -0.008 0.000 0.620 231 A CB -0.419 18.575 19.000 -0.009 0.000 0.822 231 A HN 0.296 nan 8.150 nan 0.000 0.443 232 R N -0.512 119.981 120.500 -0.012 0.000 2.080 232 R HA -0.117 4.223 4.340 -0.000 0.000 0.236 232 R C 2.113 178.400 176.300 -0.021 0.000 1.137 232 R CA 1.665 57.757 56.100 -0.014 0.000 0.943 232 R CB -0.734 29.558 30.300 -0.013 0.000 0.846 232 R HN 0.503 nan 8.270 nan 0.000 0.431 233 L N 0.330 121.538 121.223 -0.025 0.000 2.083 233 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 233 L C 2.645 179.494 176.870 -0.035 0.000 1.083 233 L CA 1.343 56.161 54.840 -0.038 0.000 0.752 233 L CB -0.359 41.676 42.059 -0.040 0.000 0.899 233 L HN 0.168 nan 8.230 nan 0.000 0.433 234 R N -0.273 120.216 120.500 -0.018 0.000 2.115 234 R HA -0.162 4.178 4.340 -0.000 0.000 0.230 234 R C 2.016 178.310 176.300 -0.009 0.000 1.111 234 R CA 1.407 57.502 56.100 -0.008 0.000 0.976 234 R CB -0.386 29.914 30.300 0.000 0.000 0.870 234 R HN 0.331 nan 8.270 nan 0.000 0.445 235 N N 1.122 119.815 118.700 -0.012 0.000 2.331 235 N HA -0.140 4.599 4.740 -0.000 0.000 0.180 235 N C 0.996 176.496 175.510 -0.016 0.000 1.019 235 N CA 1.272 54.316 53.050 -0.011 0.000 0.881 235 N CB 0.239 38.720 38.487 -0.010 0.000 0.972 235 N HN 0.273 nan 8.380 nan 0.000 0.435 236 E N -0.878 119.305 120.200 -0.028 0.000 2.318 236 E HA 0.099 4.449 4.350 -0.000 0.000 0.193 236 E C 0.273 176.839 176.600 -0.056 0.000 0.998 236 E CA 0.488 56.865 56.400 -0.039 0.000 0.859 236 E CB 0.167 29.839 29.700 -0.048 0.000 0.812 236 E HN 0.500 nan 8.360 nan 0.000 0.492 237 M N -0.907 118.653 119.600 -0.067 0.000 2.643 237 M HA 0.383 4.863 4.480 -0.000 0.000 0.276 237 M C -2.022 174.270 176.300 -0.014 0.000 1.200 237 M CA -1.043 54.201 55.300 -0.093 0.000 0.863 237 M CB 2.060 34.468 32.600 -0.320 0.000 1.711 237 M HN -0.364 nan 8.290 nan 0.000 0.492 238 D N 2.435 122.889 120.400 0.090 0.000 2.343 238 D HA 0.174 4.814 4.640 -0.000 0.000 0.255 238 D C -0.708 175.736 176.300 0.240 0.000 1.187 238 D CA 0.794 54.880 54.000 0.144 0.000 0.875 238 D CB 0.527 41.414 40.800 0.145 0.000 1.136 238 D HN 0.683 nan 8.370 nan 0.000 0.469 239 D N 2.400 122.893 120.400 0.154 0.000 2.956 239 D HA -0.126 4.513 4.640 -0.000 0.000 0.240 239 D C -1.565 174.898 176.300 0.273 0.000 1.141 239 D CA -0.192 53.908 54.000 0.167 0.000 0.820 239 D CB -0.630 40.248 40.800 0.130 0.000 0.988 239 D HN 0.316 nan 8.370 nan 0.000 0.417 240 P HA -0.226 nan 4.420 nan 0.000 0.217 240 P C 1.469 178.857 177.300 0.146 0.000 1.148 240 P CA 2.063 65.223 63.100 0.101 0.000 0.828 240 P CB 0.199 31.903 31.700 0.006 0.000 0.783 241 A N -0.281 122.604 122.820 0.109 0.000 1.898 241 A HA -0.148 4.171 4.320 -0.000 0.000 0.216 241 A C 2.164 179.821 177.584 0.122 0.000 1.181 241 A CA 1.356 53.446 52.037 0.089 0.000 0.620 241 A CB -1.552 17.483 19.000 0.059 0.000 0.819 241 A HN 0.161 nan 8.150 nan 0.000 0.442 242 L N -0.339 120.960 121.223 0.126 0.000 2.083 242 L HA -0.154 4.185 4.340 -0.000 0.000 0.209 242 L C 2.208 179.132 176.870 0.090 0.000 1.083 242 L CA 2.025 56.920 54.840 0.091 0.000 0.752 242 L CB -1.110 40.968 42.059 0.032 0.000 0.899 242 L HN 0.534 nan 8.230 nan 0.000 0.433 243 H N -0.599 118.526 119.070 0.091 0.000 2.353 243 H HA -0.105 4.451 4.556 -0.000 0.000 0.300 243 H C 2.376 177.797 175.328 0.155 0.000 1.090 243 H CA 1.975 58.088 56.048 0.108 0.000 1.327 243 H CB 0.064 29.879 29.762 0.089 0.000 1.383 243 H HN 0.374 nan 8.280 nan 0.000 0.508 244 I N 0.864 121.601 120.570 0.279 0.000 2.118 244 I HA -0.316 3.854 4.170 -0.000 0.000 0.241 244 I C 2.926 179.202 176.117 0.265 0.000 1.070 244 I CA 1.222 62.694 61.300 0.287 0.000 1.327 244 I CB -0.389 37.688 38.000 0.127 0.000 1.034 244 I HN 0.186 nan 8.210 nan 0.000 0.405 245 A N 0.413 123.361 122.820 0.214 0.000 1.883 245 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 245 A C 1.998 179.755 177.584 0.289 0.000 1.186 245 A CA 2.167 54.352 52.037 0.246 0.000 0.624 245 A CB -0.692 18.478 19.000 0.284 0.000 0.822 245 A HN 0.449 nan 8.150 nan 0.000 0.444 246 D N 0.037 120.576 120.400 0.232 0.000 2.178 246 D HA -0.027 4.613 4.640 -0.000 0.000 0.202 246 D C 2.230 178.621 176.300 0.150 0.000 0.974 246 D CA 1.250 55.376 54.000 0.209 0.000 0.841 246 D CB -0.290 40.553 40.800 0.071 0.000 0.953 246 D HN 0.457 nan 8.370 nan 0.000 0.478 247 A N 1.724 124.603 122.820 0.099 0.000 1.883 247 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 247 A C 2.231 179.761 177.584 -0.090 0.000 1.186 247 A CA 1.319 53.342 52.037 -0.023 0.000 0.624 247 A CB -0.488 18.435 19.000 -0.128 0.000 0.822 247 A HN 0.117 nan 8.150 nan 0.000 0.444 248 R N -1.804 118.653 120.500 -0.072 0.000 2.070 248 R HA -0.148 4.192 4.340 -0.000 0.000 0.233 248 R C 2.069 178.325 176.300 -0.073 0.000 1.137 248 R CA 1.901 57.915 56.100 -0.143 0.000 0.945 248 R CB -0.598 29.570 30.300 -0.220 0.000 0.845 248 R HN 0.637 nan 8.270 nan 0.000 0.430 249 Y N 1.074 121.466 120.300 0.153 0.000 2.274 249 Y HA -0.218 4.332 4.550 -0.000 0.000 0.290 249 Y C 2.640 178.580 175.900 0.066 0.000 1.145 249 Y CA 1.335 59.515 58.100 0.134 0.000 1.203 249 Y CB -0.521 38.012 38.460 0.121 0.000 0.984 249 Y HN 0.221 nan 8.280 nan 0.000 0.533 250 Q N -0.428 119.472 119.800 0.167 0.000 2.084 250 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 250 Q C 2.531 178.561 176.000 0.050 0.000 0.978 250 Q CA 1.964 57.819 55.803 0.086 0.000 0.844 250 Q CB -0.592 28.177 28.738 0.051 0.000 0.898 250 Q HN 0.586 nan 8.270 nan 0.000 0.426 251 C N 0.424 119.735 119.300 0.018 0.000 2.413 251 C HA -0.155 4.305 4.460 -0.000 0.000 0.277 251 C C 2.578 177.579 174.990 0.018 0.000 1.228 251 C CA 0.700 59.713 59.018 -0.009 0.000 1.731 251 C CB -1.158 26.545 27.740 -0.061 0.000 2.042 251 C HN 0.654 nan 8.230 nan 0.000 0.468 252 I N 2.031 122.629 120.570 0.047 0.000 2.226 252 I HA -0.100 4.069 4.170 -0.000 0.000 0.245 252 I C 2.909 179.074 176.117 0.080 0.000 1.100 252 I CA 1.884 63.227 61.300 0.072 0.000 1.374 252 I CB -2.022 36.062 38.000 0.140 0.000 1.057 252 I HN 0.444 nan 8.210 nan 0.000 0.413 253 A N 0.880 123.757 122.820 0.095 0.000 1.898 253 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 253 A C 2.585 180.197 177.584 0.046 0.000 1.181 253 A CA 1.937 54.020 52.037 0.076 0.000 0.620 253 A CB -0.848 18.200 19.000 0.080 0.000 0.819 253 A HN 0.402 nan 8.150 nan 0.000 0.442 254 A N 0.108 122.949 122.820 0.036 0.000 1.902 254 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 254 A C 2.118 179.712 177.584 0.017 0.000 1.181 254 A CA 1.559 53.608 52.037 0.019 0.000 0.623 254 A CB -0.655 18.349 19.000 0.008 0.000 0.818 254 A HN 0.506 nan 8.150 nan 0.000 0.443 255 I N -0.675 119.907 120.570 0.019 0.000 2.163 255 I HA -0.357 3.813 4.170 -0.000 0.000 0.243 255 I C 2.533 178.664 176.117 0.023 0.000 1.085 255 I CA 1.387 62.697 61.300 0.018 0.000 1.347 255 I CB -0.515 37.496 38.000 0.018 0.000 1.044 255 I HN 0.390 nan 8.210 nan 0.000 0.408 256 C N 0.452 119.772 119.300 0.032 0.000 2.440 256 C HA -0.140 4.320 4.460 -0.000 0.000 0.278 256 C C 2.412 177.418 174.990 0.026 0.000 1.295 256 C CA 0.554 59.592 59.018 0.034 0.000 1.738 256 C CB -1.039 26.729 27.740 0.047 0.000 1.987 256 C HN 0.513 nan 8.230 nan 0.000 0.492 257 D N 0.698 121.112 120.400 0.024 0.000 2.157 257 D HA -0.147 4.493 4.640 -0.000 0.000 0.191 257 D C 2.071 178.379 176.300 0.014 0.000 1.004 257 D CA 1.460 55.471 54.000 0.017 0.000 0.854 257 D CB -0.368 40.441 40.800 0.015 0.000 0.936 257 D HN 0.287 nan 8.370 nan 0.000 0.446 258 V N -0.321 119.600 119.914 0.013 0.000 2.407 258 V HA -0.099 4.021 4.120 -0.000 0.000 0.245 258 V C 2.384 178.484 176.094 0.011 0.000 1.041 258 V CA 0.801 63.107 62.300 0.010 0.000 1.040 258 V CB -0.017 31.811 31.823 0.008 0.000 0.671 258 V HN 0.065 nan 8.190 nan 0.000 0.455 259 V N -1.069 118.854 119.914 0.014 0.000 2.725 259 V HA 0.082 4.202 4.120 -0.000 0.000 0.247 259 V C 1.150 177.253 176.094 0.016 0.000 1.058 259 V CA 1.149 63.458 62.300 0.014 0.000 1.080 259 V CB 0.771 32.603 31.823 0.016 0.000 0.713 259 V HN 0.467 nan 8.190 nan 0.000 0.465 260 S N -0.052 115.659 115.700 0.018 0.000 2.549 260 S HA 0.558 5.028 4.470 -0.000 0.000 0.297 260 S C -0.491 174.118 174.600 0.015 0.000 1.115 260 S CA -0.577 57.634 58.200 0.018 0.000 1.059 260 S CB 1.068 64.282 63.200 0.023 0.000 1.046 260 S HN 0.469 nan 8.310 nan 0.000 0.506 261 N N 0.000 118.708 118.700 0.014 0.000 1.763 261 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 261 N CA 0.000 53.057 53.050 0.011 0.000 0.885 261 N CB 0.000 38.493 38.487 0.010 0.000 1.341 261 N HN 0.000 nan 8.380 nan 0.000 0.667