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 3bfe_1_A DATA FIRST_RESID 26 DATA SEQUENCE VQQVQKKLAA LEKQSGGRLG VALINTADNS QVXLYRADER FAMCSTSKVM DATA SEQUENCE TAAAVLKQSE THDGILQQKM TIKKADLTNW NPVTEKYVGN TMTLAELSAA DATA SEQUENCE TLQYSDNTAM NKLLAHLGGP GNVTAFARSI GDTTFRLDRK EPELNTAIPG DATA SEQUENCE DERDTTSPLA MAKSLRKLTL GDALAGPQRA QLVDWLKGNT TGGQSIRAGL DATA SEQUENCE PAHWVVGDKT GAGXDYGTTN DIAVIWPXED RAPLVLVTYF TQPQQDAKWR DATA SEQUENCE KDVLAAAAKI VTEGK 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 26 V HA 0.000 nan 4.120 nan 0.000 0.244 26 V C 0.000 176.105 176.094 0.018 0.000 1.182 26 V CA 0.000 62.308 62.300 0.014 0.000 1.235 26 V CB 0.000 31.830 31.823 0.012 0.000 1.184 27 Q N -0.313 119.498 119.800 0.018 0.000 2.319 27 Q HA 0.165 4.526 4.340 0.036 0.000 0.209 27 Q C 1.373 177.387 176.000 0.024 0.000 0.884 27 Q CA 0.507 56.323 55.803 0.023 0.000 0.938 27 Q CB 0.618 29.368 28.738 0.020 0.000 1.098 27 Q HN 0.733 nan 8.270 nan 0.000 0.517 28 Q N -0.313 119.498 119.800 0.017 0.000 2.360 28 Q HA 0.069 4.431 4.340 0.036 0.000 0.202 28 Q C 1.565 177.570 176.000 0.009 0.000 0.915 28 Q CA 0.161 55.972 55.803 0.013 0.000 0.943 28 Q CB 0.987 29.730 28.738 0.008 0.000 1.064 28 Q HN 0.217 nan 8.270 nan 0.000 0.511 29 V N 0.662 120.584 119.914 0.013 0.000 2.535 29 V HA -0.173 3.968 4.120 0.036 0.000 0.246 29 V C 2.164 178.264 176.094 0.011 0.000 1.045 29 V CA 1.274 63.577 62.300 0.005 0.000 1.058 29 V CB -0.105 31.724 31.823 0.010 0.000 0.689 29 V HN 0.287 nan 8.190 nan 0.000 0.461 30 Q N 0.328 120.155 119.800 0.046 0.000 2.119 30 Q HA -0.159 4.203 4.340 0.036 0.000 0.201 30 Q C 2.247 178.296 176.000 0.082 0.000 0.972 30 Q CA 1.336 57.197 55.803 0.096 0.000 0.847 30 Q CB -0.230 28.574 28.738 0.110 0.000 0.903 30 Q HN 0.635 nan 8.270 nan 0.000 0.433 31 K N 0.655 121.084 120.400 0.048 0.000 2.057 31 K HA -0.106 4.236 4.320 0.036 0.000 0.206 31 K C 2.145 178.751 176.600 0.010 0.000 1.050 31 K CA 1.021 57.330 56.287 0.037 0.000 0.935 31 K CB -0.038 32.478 32.500 0.026 0.000 0.715 31 K HN 0.081 nan 8.250 nan 0.000 0.439 32 K N 1.061 121.452 120.400 -0.014 0.000 2.025 32 K HA -0.062 4.279 4.320 0.036 0.000 0.207 32 K C 2.184 178.730 176.600 -0.090 0.000 1.049 32 K CA 1.074 57.336 56.287 -0.042 0.000 0.933 32 K CB -0.162 32.312 32.500 -0.044 0.000 0.714 32 K HN 0.045 nan 8.250 nan 0.000 0.438 33 L N 0.609 121.746 121.223 -0.143 0.000 2.017 33 L HA -0.205 4.157 4.340 0.036 0.000 0.208 33 L C 2.631 179.284 176.870 -0.362 0.000 1.073 33 L CA 1.223 55.859 54.840 -0.339 0.000 0.745 33 L CB -0.666 41.079 42.059 -0.522 0.000 0.894 33 L HN 0.244 nan 8.230 nan 0.000 0.432 34 A N 0.006 122.754 122.820 -0.119 0.000 1.908 34 A HA -0.196 4.146 4.320 0.036 0.000 0.218 34 A C 2.471 180.084 177.584 0.049 0.000 1.181 34 A CA 1.900 53.998 52.037 0.103 0.000 0.627 34 A CB -0.649 18.470 19.000 0.198 0.000 0.818 34 A HN 0.433 nan 8.150 nan 0.000 0.445 35 A N -0.819 122.005 122.820 0.006 0.000 1.968 35 A HA 0.123 4.464 4.320 0.036 0.000 0.217 35 A C 2.073 179.649 177.584 -0.013 0.000 1.169 35 A CA 1.439 53.479 52.037 0.006 0.000 0.638 35 A CB -0.472 18.527 19.000 -0.001 0.000 0.812 35 A HN 0.746 nan 8.150 nan 0.000 0.446 36 L N 0.102 121.291 121.223 -0.058 0.000 2.093 36 L HA -0.077 4.284 4.340 0.036 0.000 0.208 36 L C 2.123 178.968 176.870 -0.041 0.000 1.085 36 L CA 2.607 57.403 54.840 -0.074 0.000 0.755 36 L CB -0.478 41.502 42.059 -0.130 0.000 0.904 36 L HN 0.572 nan 8.230 nan 0.000 0.435 37 E N -0.368 119.823 120.200 -0.016 0.000 2.072 37 E HA -0.288 4.083 4.350 0.036 0.000 0.191 37 E C 2.228 178.908 176.600 0.133 0.000 0.985 37 E CA 1.131 57.593 56.400 0.104 0.000 0.801 37 E CB -0.086 29.720 29.700 0.176 0.000 0.750 37 E HN 0.518 nan 8.360 nan 0.000 0.452 38 K N 0.205 120.663 120.400 0.097 0.000 2.063 38 K HA -0.205 4.136 4.320 0.036 0.000 0.208 38 K C 2.224 178.868 176.600 0.073 0.000 1.048 38 K CA 1.815 58.155 56.287 0.087 0.000 0.928 38 K CB 0.074 32.614 32.500 0.067 0.000 0.713 38 K HN 0.173 nan 8.250 nan 0.000 0.442 39 Q N -0.463 119.368 119.800 0.051 0.000 2.230 39 Q HA -0.091 4.270 4.340 0.036 0.000 0.202 39 Q C 2.067 178.102 176.000 0.058 0.000 0.963 39 Q CA 1.472 57.299 55.803 0.039 0.000 0.866 39 Q CB 0.164 28.909 28.738 0.011 0.000 0.931 39 Q HN 0.407 nan 8.270 nan 0.000 0.452 40 S N -0.801 114.949 115.700 0.083 0.000 2.428 40 S HA 0.025 4.516 4.470 0.036 0.000 0.230 40 S C 1.663 176.406 174.600 0.239 0.000 1.014 40 S CA 0.699 58.986 58.200 0.144 0.000 0.957 40 S CB -0.065 63.218 63.200 0.138 0.000 0.784 40 S HN 0.516 nan 8.310 nan 0.000 0.499 41 G N 0.311 109.228 108.800 0.195 0.000 2.148 41 G HA2 -0.056 3.926 3.960 0.036 0.000 0.254 41 G HA3 -0.056 3.926 3.960 0.036 0.000 0.254 41 G C 0.393 175.387 174.900 0.156 0.000 0.981 41 G CA 0.249 45.441 45.100 0.153 0.000 0.670 41 G HN 1.144 nan 8.290 nan 0.000 0.528 42 G N -1.146 107.803 108.800 0.249 0.000 3.217 42 G HA2 0.721 4.702 3.960 0.036 0.000 0.213 42 G HA3 0.721 4.702 3.960 0.036 0.000 0.213 42 G C -0.413 174.545 174.900 0.097 0.000 1.294 42 G CA -0.287 44.822 45.100 0.016 0.000 0.987 42 G HN 0.606 nan 8.290 nan 0.000 0.584 43 R N -0.482 120.000 120.500 -0.030 0.000 2.439 43 R HA 0.561 4.922 4.340 0.036 0.000 0.310 43 R C -1.645 174.918 176.300 0.439 0.000 0.955 43 R CA -0.603 55.616 56.100 0.199 0.000 0.853 43 R CB 1.335 31.694 30.300 0.098 0.000 1.171 43 R HN 0.363 nan 8.270 nan 0.000 0.449 44 L N 3.227 124.780 121.223 0.551 0.000 2.325 44 L HA 0.750 5.111 4.340 0.036 0.000 0.278 44 L C -0.629 176.525 176.870 0.473 0.000 1.023 44 L CA -0.043 55.110 54.840 0.522 0.000 0.811 44 L CB 2.055 44.319 42.059 0.342 0.000 1.249 44 L HN 0.734 nan 8.230 nan 0.000 0.431 45 G N 4.195 113.050 108.800 0.091 0.000 2.683 45 G HA2 0.628 4.610 3.960 0.036 0.000 0.299 45 G HA3 0.628 4.610 3.960 0.036 0.000 0.299 45 G C -1.923 172.918 174.900 -0.097 0.000 1.432 45 G CA -0.367 44.697 45.100 -0.060 0.000 0.978 45 G HN 0.542 nan 8.290 nan 0.000 0.513 46 V N 0.831 120.769 119.914 0.041 0.000 2.760 46 V HA 0.859 5.001 4.120 0.036 0.000 0.309 46 V C -0.178 175.911 176.094 -0.009 0.000 1.077 46 V CA -0.755 61.528 62.300 -0.028 0.000 0.910 46 V CB 1.861 33.680 31.823 -0.007 0.000 1.008 46 V HN 1.256 nan 8.190 nan 0.000 0.424 47 A N 4.520 127.296 122.820 -0.073 0.000 2.414 47 A HA 0.855 5.197 4.320 0.036 0.000 0.286 47 A C -1.560 175.984 177.584 -0.067 0.000 1.073 47 A CA -0.397 51.608 52.037 -0.052 0.000 0.727 47 A CB 1.367 20.328 19.000 -0.065 0.000 1.215 47 A HN 0.902 nan 8.150 nan 0.000 0.430 48 L N 3.308 124.505 121.223 -0.044 0.000 2.341 48 L HA 0.809 5.171 4.340 0.036 0.000 0.278 48 L C -1.205 175.635 176.870 -0.050 0.000 1.005 48 L CA -0.373 54.435 54.840 -0.052 0.000 0.818 48 L CB 1.259 43.296 42.059 -0.038 0.000 1.259 48 L HN 0.586 nan 8.230 nan 0.000 0.418 49 I N 4.768 125.298 120.570 -0.067 0.000 2.410 49 I HA 0.349 4.541 4.170 0.036 0.000 0.286 49 I C -0.534 175.534 176.117 -0.081 0.000 1.009 49 I CA -0.554 60.707 61.300 -0.065 0.000 1.111 49 I CB 1.547 39.508 38.000 -0.067 0.000 1.262 49 I HN 0.562 nan 8.210 nan 0.000 0.443 50 N N 4.426 123.086 118.700 -0.067 0.000 2.469 50 N HA 0.064 4.825 4.740 0.036 0.000 0.239 50 N C 1.124 176.590 175.510 -0.074 0.000 1.053 50 N CA -0.131 52.873 53.050 -0.077 0.000 0.937 50 N CB 1.160 39.614 38.487 -0.055 0.000 1.163 50 N HN 0.713 nan 8.380 nan 0.000 0.509 51 T N 0.475 114.972 114.554 -0.095 0.000 3.098 51 T HA -0.023 4.348 4.350 0.036 0.000 0.266 51 T C 1.595 176.260 174.700 -0.059 0.000 1.145 51 T CA 0.808 62.861 62.100 -0.077 0.000 1.092 51 T CB -0.034 68.779 68.868 -0.092 0.000 0.908 51 T HN 0.362 nan 8.240 nan 0.000 0.526 52 A N 2.712 125.495 122.820 -0.061 0.000 1.930 52 A HA -0.003 4.339 4.320 0.036 0.000 0.217 52 A C 1.995 179.559 177.584 -0.033 0.000 1.175 52 A CA 1.521 53.530 52.037 -0.046 0.000 0.627 52 A CB -0.249 18.722 19.000 -0.048 0.000 0.815 52 A HN 0.752 nan 8.150 nan 0.000 0.443 53 D N -3.843 116.538 120.400 -0.032 0.000 2.538 53 D HA 0.063 4.724 4.640 0.036 0.000 0.241 53 D C 0.100 176.386 176.300 -0.023 0.000 1.297 53 D CA 0.173 54.159 54.000 -0.023 0.000 0.804 53 D CB -1.574 39.215 40.800 -0.019 0.000 1.122 53 D HN 0.476 nan 8.370 nan 0.000 0.519 54 N N 0.153 118.835 118.700 -0.030 0.000 2.800 54 N HA -0.185 4.576 4.740 0.036 0.000 0.250 54 N C -0.429 175.066 175.510 -0.024 0.000 1.078 54 N CA 0.701 53.734 53.050 -0.029 0.000 0.804 54 N CB -1.006 37.467 38.487 -0.023 0.000 1.135 54 N HN 0.486 nan 8.380 nan 0.000 0.565 55 S N 0.040 115.726 115.700 -0.024 0.000 2.614 55 S HA 0.446 4.938 4.470 0.036 0.000 0.265 55 S C -0.063 174.525 174.600 -0.020 0.000 1.303 55 S CA -0.283 57.907 58.200 -0.018 0.000 1.000 55 S CB 1.844 65.035 63.200 -0.014 0.000 0.935 55 S HN 0.230 nan 8.310 nan 0.000 0.551 56 Q N 0.135 119.928 119.800 -0.013 0.000 2.421 56 Q HA 0.718 5.080 4.340 0.036 0.000 0.280 56 Q C -1.227 174.773 176.000 -0.000 0.000 1.085 56 Q CA -1.032 54.764 55.803 -0.012 0.000 0.807 56 Q CB 2.204 30.935 28.738 -0.011 0.000 1.405 56 Q HN 0.540 nan 8.270 nan 0.000 0.419 60 Y N 3.228 123.540 120.300 0.021 0.000 2.333 60 Y HA 0.457 5.028 4.550 0.035 0.000 0.324 60 Y C 0.520 176.469 175.900 0.081 0.000 1.033 60 Y CA -0.526 57.600 58.100 0.044 0.000 1.224 60 Y CB 1.217 39.699 38.460 0.037 0.000 1.120 60 Y HN 0.625 nan 8.280 nan 0.000 0.457 61 R N 2.826 123.237 120.500 -0.147 0.000 3.627 61 R HA -0.283 4.079 4.340 0.036 0.000 0.281 61 R C 1.080 177.472 176.300 0.153 0.000 1.140 61 R CA 0.684 56.792 56.100 0.012 0.000 0.761 61 R CB -1.504 28.881 30.300 0.142 0.000 1.181 61 R HN 0.716 nan 8.270 nan 0.000 0.472 62 A N 0.345 123.221 122.820 0.093 0.000 2.070 62 A HA -0.170 4.171 4.320 0.036 0.000 0.220 62 A C 1.466 179.115 177.584 0.108 0.000 1.159 62 A CA 1.607 53.700 52.037 0.094 0.000 0.656 62 A CB -0.000 19.030 19.000 0.050 0.000 0.800 62 A HN 0.358 nan 8.150 nan 0.000 0.453 63 D N -0.228 120.227 120.400 0.091 0.000 2.369 63 D HA 0.074 4.736 4.640 0.036 0.000 0.211 63 D C 0.066 176.420 176.300 0.090 0.000 1.077 63 D CA 0.056 54.103 54.000 0.078 0.000 0.842 63 D CB 0.182 41.004 40.800 0.037 0.000 0.947 63 D HN 0.604 nan 8.370 nan 0.000 0.509 64 E N 1.129 121.407 120.200 0.131 0.000 2.349 64 E HA 0.277 4.648 4.350 0.036 0.000 0.265 64 E C 0.243 176.902 176.600 0.099 0.000 1.064 64 E CA -0.296 56.135 56.400 0.052 0.000 0.886 64 E CB 1.534 31.220 29.700 -0.024 0.000 1.036 64 E HN -0.098 nan 8.360 nan 0.000 0.413 65 R N 1.443 121.900 120.500 -0.071 0.000 2.459 65 R HA 0.419 4.780 4.340 0.036 0.000 0.281 65 R C -0.785 175.376 176.300 -0.232 0.000 1.050 65 R CA -0.092 55.994 56.100 -0.023 0.000 1.055 65 R CB 0.556 30.818 30.300 -0.064 0.000 1.045 65 R HN 0.332 nan 8.270 nan 0.000 0.495 66 F N -0.243 119.702 119.950 -0.008 0.000 2.599 66 F HA 0.395 4.943 4.527 0.034 0.000 0.311 66 F C -0.073 175.607 175.800 -0.201 0.000 1.076 66 F CA -1.072 56.870 58.000 -0.096 0.000 0.937 66 F CB 1.718 40.664 39.000 -0.090 0.000 1.282 66 F HN 0.497 nan 8.300 nan 0.000 0.460 67 A N 3.598 126.395 122.820 -0.037 0.000 2.438 67 A HA 0.303 4.645 4.320 0.036 0.000 0.280 67 A C 1.038 178.503 177.584 -0.198 0.000 1.160 67 A CA -0.209 51.766 52.037 -0.102 0.000 0.821 67 A CB 0.001 18.962 19.000 -0.065 0.000 1.101 67 A HN 0.970 nan 8.150 nan 0.000 0.515 68 M N 1.527 121.004 119.600 -0.205 0.000 2.149 68 M HA -0.156 4.345 4.480 0.036 0.000 0.261 68 M C 1.391 177.603 176.300 -0.146 0.000 1.064 68 M CA 1.289 56.452 55.300 -0.227 0.000 1.102 68 M CB -0.919 31.635 32.600 -0.076 0.000 1.369 68 M HN 0.890 nan 8.290 nan 0.000 0.408 69 C N -1.718 117.528 119.300 -0.089 0.000 0.168 69 C HA -0.288 4.193 4.460 0.036 0.000 0.017 69 C C 2.171 177.147 174.990 -0.023 0.000 0.171 69 C CA 0.615 59.602 59.018 -0.052 0.000 0.499 69 C CB -1.849 25.853 27.740 -0.063 0.000 3.212 69 C HN 0.568 nan 8.230 nan 0.000 1.118 70 S N 0.644 116.325 115.700 -0.031 0.000 2.469 70 S HA -0.129 4.362 4.470 0.036 0.000 0.238 70 S C 1.701 176.323 174.600 0.036 0.000 0.998 70 S CA 2.012 60.209 58.200 -0.005 0.000 0.957 70 S CB -0.453 62.724 63.200 -0.038 0.000 0.764 70 S HN 0.987 nan 8.310 nan 0.000 0.514 71 T N -0.012 114.576 114.554 0.056 0.000 3.007 71 T HA -0.073 4.299 4.350 0.036 0.000 0.270 71 T C 1.820 176.622 174.700 0.170 0.000 1.107 71 T CA 1.288 63.464 62.100 0.125 0.000 1.118 71 T CB -0.546 68.448 68.868 0.210 0.000 0.889 71 T HN 0.452 nan 8.240 nan 0.000 0.506 72 S N 1.352 117.146 115.700 0.157 0.000 2.474 72 S HA 0.023 4.514 4.470 0.036 0.000 0.235 72 S C 1.842 176.573 174.600 0.218 0.000 0.997 72 S CA 0.267 58.619 58.200 0.255 0.000 0.949 72 S CB -0.469 62.836 63.200 0.174 0.000 0.766 72 S HN 0.585 nan 8.310 nan 0.000 0.517 73 K N 0.757 121.234 120.400 0.129 0.000 2.362 73 K HA 0.055 4.396 4.320 0.036 0.000 0.200 73 K C 1.772 178.420 176.600 0.081 0.000 1.046 73 K CA 0.947 57.285 56.287 0.084 0.000 0.952 73 K CB -0.308 32.215 32.500 0.039 0.000 0.753 73 K HN 0.295 nan 8.250 nan 0.000 0.466 74 V N 1.079 121.060 119.914 0.112 0.000 2.307 74 V HA -0.239 3.902 4.120 0.036 0.000 0.245 74 V C 2.228 178.386 176.094 0.108 0.000 1.045 74 V CA 1.546 63.912 62.300 0.110 0.000 1.024 74 V CB -0.283 31.613 31.823 0.122 0.000 0.651 74 V HN 0.308 nan 8.190 nan 0.000 0.449 75 M N 0.193 119.858 119.600 0.107 0.000 2.159 75 M HA -0.156 4.346 4.480 0.036 0.000 0.263 75 M C 2.046 178.380 176.300 0.057 0.000 1.063 75 M CA 2.057 57.384 55.300 0.046 0.000 1.110 75 M CB -0.731 31.709 32.600 -0.267 0.000 1.374 75 M HN 0.368 nan 8.290 nan 0.000 0.411 76 T N 0.275 114.874 114.554 0.075 0.000 2.737 76 T HA -0.047 4.324 4.350 0.036 0.000 0.265 76 T C 1.810 176.491 174.700 -0.031 0.000 1.038 76 T CA 1.581 63.703 62.100 0.036 0.000 1.144 76 T CB -0.666 68.243 68.868 0.069 0.000 0.866 76 T HN 0.546 nan 8.240 nan 0.000 0.434 77 A N 1.412 124.228 122.820 -0.008 0.000 1.933 77 A HA 0.165 4.506 4.320 0.036 0.000 0.218 77 A C 2.606 180.198 177.584 0.013 0.000 1.175 77 A CA 1.783 53.814 52.037 -0.009 0.000 0.628 77 A CB -1.020 17.978 19.000 -0.004 0.000 0.814 77 A HN 0.505 nan 8.150 nan 0.000 0.444 78 A N -0.236 122.585 122.820 0.001 0.000 1.969 78 A HA 0.207 4.549 4.320 0.036 0.000 0.218 78 A C 2.432 179.736 177.584 -0.467 0.000 1.169 78 A CA 1.816 53.829 52.037 -0.040 0.000 0.635 78 A CB -0.829 18.270 19.000 0.165 0.000 0.810 78 A HN 1.002 nan 8.150 nan 0.000 0.445 79 A N -0.476 121.903 122.820 -0.735 0.000 1.933 79 A HA 0.011 4.352 4.320 0.036 0.000 0.218 79 A C 2.184 179.481 177.584 -0.479 0.000 1.175 79 A CA 1.756 53.129 52.037 -1.106 0.000 0.628 79 A CB -0.788 17.832 19.000 -0.633 0.000 0.814 79 A HN 0.381 nan 8.150 nan 0.000 0.444 80 V N 0.010 119.790 119.914 -0.223 0.000 2.358 80 V HA -0.214 3.928 4.120 0.036 0.000 0.246 80 V C 2.506 178.572 176.094 -0.048 0.000 1.047 80 V CA 1.729 63.983 62.300 -0.076 0.000 1.035 80 V CB -0.748 31.057 31.823 -0.030 0.000 0.658 80 V HN 0.555 nan 8.190 nan 0.000 0.452 81 L N 0.030 121.235 121.223 -0.031 0.000 2.083 81 L HA -0.181 4.180 4.340 0.036 0.000 0.209 81 L C 2.604 179.469 176.870 -0.009 0.000 1.083 81 L CA 1.522 56.371 54.840 0.016 0.000 0.752 81 L CB -0.540 41.550 42.059 0.053 0.000 0.899 81 L HN 0.306 nan 8.230 nan 0.000 0.433 82 K N 0.516 120.869 120.400 -0.078 0.000 2.026 82 K HA -0.204 4.137 4.320 0.036 0.000 0.208 82 K C 2.047 178.666 176.600 0.030 0.000 1.048 82 K CA 1.610 57.891 56.287 -0.010 0.000 0.929 82 K CB -0.235 32.229 32.500 -0.060 0.000 0.713 82 K HN 0.270 nan 8.250 nan 0.000 0.439 83 Q N 0.036 119.832 119.800 -0.007 0.000 2.096 83 Q HA -0.161 4.200 4.340 0.036 0.000 0.204 83 Q C 2.038 178.121 176.000 0.138 0.000 0.982 83 Q CA 2.012 57.845 55.803 0.049 0.000 0.850 83 Q CB -0.295 28.422 28.738 -0.036 0.000 0.901 83 Q HN 0.593 nan 8.270 nan 0.000 0.422 84 S N 0.425 116.172 115.700 0.078 0.000 2.442 84 S HA -0.176 4.315 4.470 0.036 0.000 0.236 84 S C 1.490 176.142 174.600 0.087 0.000 1.007 84 S CA 1.111 59.362 58.200 0.085 0.000 0.965 84 S CB -0.166 63.061 63.200 0.044 0.000 0.773 84 S HN 0.342 nan 8.310 nan 0.000 0.504 85 E N 0.382 120.631 120.200 0.082 0.000 2.268 85 E HA -0.046 4.326 4.350 0.036 0.000 0.195 85 E C 1.514 178.150 176.600 0.058 0.000 0.995 85 E CA 1.405 57.842 56.400 0.062 0.000 0.836 85 E CB -0.055 29.682 29.700 0.061 0.000 0.763 85 E HN 0.643 nan 8.360 nan 0.000 0.491 86 T N -1.086 113.529 114.554 0.102 0.000 3.085 86 T HA 0.039 4.410 4.350 0.036 0.000 0.241 86 T C -0.157 174.480 174.700 -0.105 0.000 0.988 86 T CA 0.120 62.218 62.100 -0.003 0.000 1.117 86 T CB 0.149 69.005 68.868 -0.021 0.000 0.978 86 T HN 0.070 nan 8.240 nan 0.000 0.454 87 H N 2.252 121.336 119.070 0.023 0.000 2.741 87 H HA 0.467 5.045 4.556 0.037 0.000 0.282 87 H C -0.640 174.700 175.328 0.020 0.000 1.122 87 H CA -1.316 54.747 56.048 0.025 0.000 1.293 87 H CB -0.019 29.765 29.762 0.037 0.000 1.415 87 H HN 0.086 nan 8.280 nan 0.000 0.472 88 D N 1.770 122.218 120.400 0.080 0.000 2.458 88 D HA 0.200 4.861 4.640 0.036 0.000 0.243 88 D C 1.351 177.686 176.300 0.057 0.000 1.146 88 D CA 1.624 55.655 54.000 0.053 0.000 0.877 88 D CB 0.427 41.241 40.800 0.023 0.000 1.176 88 D HN 0.844 nan 8.370 nan 0.000 0.461 89 G N 3.400 112.226 108.800 0.043 0.000 2.162 89 G HA2 -0.348 3.633 3.960 0.036 0.000 0.260 89 G HA3 -0.348 3.633 3.960 0.036 0.000 0.260 89 G C 1.183 176.103 174.900 0.035 0.000 0.976 89 G CA 0.422 45.542 45.100 0.033 0.000 0.655 89 G HN 0.627 nan 8.290 nan 0.000 0.533 90 I N 0.225 120.825 120.570 0.050 0.000 2.264 90 I HA -0.102 4.089 4.170 0.036 0.000 0.248 90 I C 2.562 178.667 176.117 -0.021 0.000 1.111 90 I CA 1.537 62.855 61.300 0.030 0.000 1.382 90 I CB -0.048 37.982 38.000 0.049 0.000 1.060 90 I HN 0.365 nan 8.210 nan 0.000 0.418 91 L N -0.017 121.204 121.223 -0.003 0.000 2.450 91 L HA -0.189 4.173 4.340 0.036 0.000 0.224 91 L C 1.791 178.657 176.870 -0.006 0.000 1.149 91 L CA 0.677 55.516 54.840 -0.002 0.000 0.816 91 L CB -0.432 41.653 42.059 0.043 0.000 0.932 91 L HN 0.315 nan 8.230 nan 0.000 0.449 92 Q N -0.669 119.129 119.800 -0.004 0.000 2.319 92 Q HA 0.099 4.460 4.340 0.036 0.000 0.202 92 Q C 0.079 176.071 176.000 -0.014 0.000 0.896 92 Q CA 0.121 55.923 55.803 -0.002 0.000 0.942 92 Q CB 0.358 29.101 28.738 0.008 0.000 1.083 92 Q HN 0.418 nan 8.270 nan 0.000 0.510 93 Q N 0.666 120.448 119.800 -0.031 0.000 2.332 93 Q HA 0.155 4.516 4.340 0.036 0.000 0.263 93 Q C -0.502 175.469 176.000 -0.050 0.000 0.979 93 Q CA 0.502 56.286 55.803 -0.032 0.000 0.885 93 Q CB 0.799 29.514 28.738 -0.038 0.000 1.218 93 Q HN 0.019 nan 8.270 nan 0.000 0.405 94 K N 2.092 122.475 120.400 -0.028 0.000 2.123 94 K HA 0.604 4.945 4.320 0.036 0.000 0.248 94 K C -0.457 176.127 176.600 -0.028 0.000 0.969 94 K CA -0.360 55.907 56.287 -0.033 0.000 0.882 94 K CB 1.263 33.754 32.500 -0.015 0.000 1.080 94 K HN 0.444 nan 8.250 nan 0.000 0.441 95 M N 1.051 120.628 119.600 -0.037 0.000 2.433 95 M HA 0.201 4.702 4.480 0.036 0.000 0.290 95 M C -0.588 175.699 176.300 -0.022 0.000 1.173 95 M CA -0.951 54.335 55.300 -0.024 0.000 0.905 95 M CB 2.453 35.033 32.600 -0.033 0.000 1.692 95 M HN 0.736 nan 8.290 nan 0.000 0.462 96 T N 0.121 114.672 114.554 -0.006 0.000 2.909 96 T HA 0.639 5.010 4.350 0.036 0.000 0.286 96 T C -0.238 174.463 174.700 0.002 0.000 1.002 96 T CA -0.774 61.328 62.100 0.003 0.000 1.074 96 T CB 0.832 69.707 68.868 0.012 0.000 0.984 96 T HN 0.454 nan 8.240 nan 0.000 0.495 97 I N 2.780 123.359 120.570 0.014 0.000 2.321 97 I HA 0.377 4.569 4.170 0.036 0.000 0.291 97 I C 0.417 176.549 176.117 0.024 0.000 0.998 97 I CA -0.676 60.635 61.300 0.017 0.000 1.227 97 I CB 0.987 39.009 38.000 0.038 0.000 1.368 97 I HN 0.730 nan 8.210 nan 0.000 0.466 98 K N 4.868 125.278 120.400 0.016 0.000 2.203 98 K HA 0.326 4.667 4.320 0.036 0.000 0.251 98 K C 0.779 177.387 176.600 0.014 0.000 0.944 98 K CA -0.823 55.473 56.287 0.015 0.000 0.829 98 K CB 2.426 34.934 32.500 0.012 0.000 1.125 98 K HN 0.355 nan 8.250 nan 0.000 0.430 99 K N 1.444 121.852 120.400 0.012 0.000 2.281 99 K HA -0.169 4.173 4.320 0.036 0.000 0.203 99 K C 1.307 177.914 176.600 0.012 0.000 1.046 99 K CA 1.476 57.769 56.287 0.010 0.000 0.938 99 K CB -0.013 32.491 32.500 0.007 0.000 0.737 99 K HN 0.710 nan 8.250 nan 0.000 0.458 100 A N 0.439 123.266 122.820 0.012 0.000 2.208 100 A HA -0.036 4.306 4.320 0.036 0.000 0.209 100 A C 1.112 178.705 177.584 0.015 0.000 1.161 100 A CA 0.753 52.798 52.037 0.013 0.000 0.782 100 A CB 0.067 19.074 19.000 0.012 0.000 0.816 100 A HN 0.271 nan 8.150 nan 0.000 0.477 101 D N -0.126 120.283 120.400 0.015 0.000 2.271 101 D HA 0.084 4.745 4.640 0.036 0.000 0.206 101 D C 0.726 177.038 176.300 0.020 0.000 0.967 101 D CA 0.145 54.154 54.000 0.016 0.000 0.867 101 D CB -0.084 40.723 40.800 0.011 0.000 0.960 101 D HN 0.361 nan 8.370 nan 0.000 0.509 102 L N 0.857 122.092 121.223 0.019 0.000 2.543 102 L HA -0.038 4.324 4.340 0.036 0.000 0.285 102 L C 1.250 178.142 176.870 0.037 0.000 1.236 102 L CA 0.590 55.444 54.840 0.023 0.000 0.871 102 L CB 0.383 42.452 42.059 0.016 0.000 1.121 102 L HN 0.001 nan 8.230 nan 0.000 0.501 103 T N -0.155 114.431 114.554 0.054 0.000 2.541 103 T HA 0.150 4.521 4.350 0.036 0.000 0.222 103 T C 1.074 175.838 174.700 0.108 0.000 0.819 103 T CA 0.024 62.168 62.100 0.075 0.000 1.203 103 T CB 0.667 69.583 68.868 0.081 0.000 1.640 103 T HN 0.778 nan 8.240 nan 0.000 0.507 104 N N -0.466 118.324 118.700 0.150 0.000 2.416 104 N HA 0.008 4.770 4.740 0.036 0.000 0.177 104 N C 0.312 176.067 175.510 0.408 0.000 1.036 104 N CA 0.315 53.494 53.050 0.215 0.000 0.901 104 N CB 0.210 38.801 38.487 0.173 0.000 0.976 104 N HN 0.606 nan 8.380 nan 0.000 0.444 105 W N 1.491 122.806 121.300 0.024 0.000 2.631 105 W HA 0.367 5.033 4.660 0.011 0.000 0.321 105 W C -1.237 175.291 176.519 0.015 0.000 1.004 105 W CA -0.658 56.701 57.345 0.023 0.000 1.291 105 W CB 1.010 30.485 29.460 0.024 0.000 1.300 105 W HN -0.068 nan 8.180 nan 0.000 0.422 106 N N 6.525 125.123 118.700 -0.170 0.000 2.672 106 N HA 0.103 4.865 4.740 0.036 0.000 0.295 106 N C -1.887 173.461 175.510 -0.270 0.000 1.924 106 N CA -0.987 51.974 53.050 -0.149 0.000 0.851 106 N CB 0.799 39.245 38.487 -0.069 0.000 1.281 106 N HN 0.238 nan 8.380 nan 0.000 0.494 107 P HA -0.135 nan 4.420 nan 0.000 0.216 107 P C 1.221 178.350 177.300 -0.285 0.000 1.150 107 P CA 1.026 63.882 63.100 -0.407 0.000 0.843 107 P CB 0.733 32.181 31.700 -0.420 0.000 0.787 108 V N -0.006 119.782 119.914 -0.209 0.000 2.627 108 V HA -0.089 4.052 4.120 0.036 0.000 0.239 108 V C 2.847 178.963 176.094 0.036 0.000 1.077 108 V CA 2.057 64.286 62.300 -0.118 0.000 1.103 108 V CB -1.732 30.016 31.823 -0.125 0.000 0.802 108 V HN 0.168 nan 8.190 nan 0.000 0.482 109 T N 0.746 115.299 114.554 -0.002 0.000 2.778 109 T HA -0.295 4.076 4.350 0.036 0.000 0.269 109 T C 1.590 176.337 174.700 0.079 0.000 1.050 109 T CA 1.909 64.034 62.100 0.041 0.000 1.137 109 T CB -0.582 68.275 68.868 -0.018 0.000 0.860 109 T HN 0.793 nan 8.240 nan 0.000 0.468 110 E N 1.583 121.787 120.200 0.007 0.000 2.338 110 E HA -0.129 4.242 4.350 0.036 0.000 0.197 110 E C 1.878 178.469 176.600 -0.015 0.000 1.007 110 E CA 0.734 57.125 56.400 -0.015 0.000 0.849 110 E CB -0.280 29.381 29.700 -0.065 0.000 0.774 110 E HN 0.513 nan 8.360 nan 0.000 0.506 111 K N -0.412 119.985 120.400 -0.005 0.000 2.418 111 K HA -0.001 4.340 4.320 0.036 0.000 0.195 111 K C 0.398 176.875 176.600 -0.205 0.000 1.035 111 K CA 0.541 56.753 56.287 -0.124 0.000 1.003 111 K CB 0.173 32.549 32.500 -0.206 0.000 0.793 111 K HN 0.220 nan 8.250 nan 0.000 0.494 112 Y N 0.292 120.558 120.300 -0.056 0.000 2.507 112 Y HA 0.109 4.678 4.550 0.033 0.000 0.254 112 Y C 0.272 176.152 175.900 -0.034 0.000 1.171 112 Y CA -0.716 57.359 58.100 -0.042 0.000 1.238 112 Y CB 0.424 38.859 38.460 -0.041 0.000 1.148 112 Y HN -0.312 nan 8.280 nan 0.000 0.525 113 V N 1.247 121.209 119.914 0.081 0.000 2.625 113 V HA 0.096 4.238 4.120 0.036 0.000 0.305 113 V C 1.349 177.462 176.094 0.032 0.000 1.055 113 V CA 1.561 63.888 62.300 0.045 0.000 1.209 113 V CB -0.213 31.619 31.823 0.015 0.000 0.877 113 V HN 0.752 nan 8.190 nan 0.000 0.489 114 G N 3.442 112.263 108.800 0.034 0.000 2.176 114 G HA2 -0.213 3.768 3.960 0.036 0.000 0.253 114 G HA3 -0.213 3.768 3.960 0.036 0.000 0.253 114 G C 0.143 175.064 174.900 0.035 0.000 0.979 114 G CA 0.230 45.345 45.100 0.025 0.000 0.641 114 G HN 0.640 nan 8.290 nan 0.000 0.530 115 N N -0.571 118.168 118.700 0.065 0.000 3.091 115 N HA 0.709 5.470 4.740 0.036 0.000 0.329 115 N C 0.040 175.609 175.510 0.099 0.000 1.430 115 N CA 0.322 53.426 53.050 0.089 0.000 0.755 115 N CB 1.486 40.047 38.487 0.123 0.000 1.626 115 N HN 0.415 nan 8.380 nan 0.000 0.614 116 T N -1.905 112.711 114.554 0.104 0.000 2.950 116 T HA 0.787 5.158 4.350 0.036 0.000 0.288 116 T C -0.202 174.487 174.700 -0.019 0.000 1.035 116 T CA -0.679 61.444 62.100 0.039 0.000 1.028 116 T CB 1.523 70.403 68.868 0.021 0.000 1.109 116 T HN 0.319 nan 8.240 nan 0.000 0.514 117 M N 1.865 121.390 119.600 -0.126 0.000 2.378 117 M HA 0.379 4.880 4.480 0.036 0.000 0.289 117 M C -0.079 176.128 176.300 -0.156 0.000 1.136 117 M CA -0.839 54.306 55.300 -0.258 0.000 0.917 117 M CB 2.926 35.261 32.600 -0.440 0.000 1.669 117 M HN 1.023 nan 8.290 nan 0.000 0.461 118 T N -0.854 113.623 114.554 -0.129 0.000 2.849 118 T HA 0.420 4.791 4.350 0.036 0.000 0.284 118 T C 1.091 175.726 174.700 -0.109 0.000 1.004 118 T CA -0.789 61.259 62.100 -0.087 0.000 1.021 118 T CB 0.808 69.651 68.868 -0.041 0.000 1.013 118 T HN 0.670 nan 8.240 nan 0.000 0.527 119 L N 0.989 122.145 121.223 -0.113 0.000 2.191 119 L HA -0.045 4.316 4.340 0.036 0.000 0.212 119 L C 3.055 179.880 176.870 -0.075 0.000 1.103 119 L CA 1.405 56.158 54.840 -0.144 0.000 0.769 119 L CB -0.919 41.007 42.059 -0.221 0.000 0.908 119 L HN 0.956 nan 8.230 nan 0.000 0.438 120 A N 0.011 122.835 122.820 0.006 0.000 1.897 120 A HA -0.173 4.168 4.320 0.036 0.000 0.215 120 A C 2.160 179.775 177.584 0.052 0.000 1.181 120 A CA 1.288 53.411 52.037 0.143 0.000 0.620 120 A CB -0.272 18.835 19.000 0.179 0.000 0.821 120 A HN 0.430 nan 8.150 nan 0.000 0.443 121 E N -0.049 120.132 120.200 -0.031 0.000 2.106 121 E HA -0.103 4.268 4.350 0.036 0.000 0.192 121 E C 1.921 178.418 176.600 -0.171 0.000 0.984 121 E CA 0.996 57.342 56.400 -0.090 0.000 0.806 121 E CB -0.278 29.328 29.700 -0.157 0.000 0.750 121 E HN 0.602 nan 8.360 nan 0.000 0.458 122 L N 0.742 121.850 121.223 -0.191 0.000 2.056 122 L HA -0.167 4.195 4.340 0.036 0.000 0.207 122 L C 2.536 179.256 176.870 -0.249 0.000 1.078 122 L CA 0.893 55.614 54.840 -0.198 0.000 0.749 122 L CB -0.294 41.663 42.059 -0.170 0.000 0.901 122 L HN 0.048 nan 8.230 nan 0.000 0.433 123 S N -0.070 115.428 115.700 -0.337 0.000 2.368 123 S HA -0.168 4.324 4.470 0.036 0.000 0.225 123 S C 2.183 176.262 174.600 -0.868 0.000 1.030 123 S CA 1.219 59.056 58.200 -0.605 0.000 0.999 123 S CB -0.298 62.411 63.200 -0.819 0.000 0.844 123 S HN 0.497 nan 8.310 nan 0.000 0.459 124 A N 1.572 123.929 122.820 -0.771 0.000 1.898 124 A HA 0.166 4.507 4.320 0.036 0.000 0.216 124 A C 2.361 179.793 177.584 -0.254 0.000 1.181 124 A CA 1.607 53.266 52.037 -0.629 0.000 0.620 124 A CB -1.084 17.819 19.000 -0.162 0.000 0.819 124 A HN 0.509 nan 8.150 nan 0.000 0.442 125 A N -1.615 121.118 122.820 -0.146 0.000 1.972 125 A HA -0.108 4.233 4.320 0.036 0.000 0.219 125 A C 2.333 179.919 177.584 0.003 0.000 1.169 125 A CA 2.338 54.372 52.037 -0.006 0.000 0.635 125 A CB -1.034 17.927 19.000 -0.065 0.000 0.810 125 A HN 0.451 nan 8.150 nan 0.000 0.446 126 T N -1.184 113.309 114.554 -0.102 0.000 3.014 126 T HA 0.145 4.516 4.350 0.036 0.000 0.263 126 T C 1.658 176.318 174.700 -0.067 0.000 1.078 126 T CA 0.939 63.003 62.100 -0.060 0.000 1.135 126 T CB -0.298 68.520 68.868 -0.083 0.000 0.895 126 T HN 0.354 nan 8.240 nan 0.000 0.480 127 L N 0.045 121.172 121.223 -0.159 0.000 2.168 127 L HA 0.149 4.510 4.340 0.036 0.000 0.203 127 L C 2.645 179.462 176.870 -0.087 0.000 1.078 127 L CA 0.905 55.669 54.840 -0.126 0.000 0.780 127 L CB -0.221 41.716 42.059 -0.203 0.000 0.939 127 L HN 0.216 nan 8.230 nan 0.000 0.451 128 Q N -1.643 118.084 119.800 -0.123 0.000 2.408 128 Q HA 0.002 4.363 4.340 0.036 0.000 0.205 128 Q C 0.583 176.322 176.000 -0.435 0.000 0.919 128 Q CA 0.733 56.395 55.803 -0.234 0.000 0.932 128 Q CB 0.540 29.127 28.738 -0.252 0.000 1.058 128 Q HN 0.478 nan 8.270 nan 0.000 0.517 129 Y N -1.305 119.000 120.300 0.007 0.000 2.610 129 Y HA 0.216 4.787 4.550 0.035 0.000 0.254 129 Y C 0.614 176.576 175.900 0.103 0.000 1.110 129 Y CA -0.283 57.846 58.100 0.047 0.000 1.238 129 Y CB 1.233 39.700 38.460 0.013 0.000 1.322 129 Y HN -0.146 nan 8.280 nan 0.000 0.547 130 S N 1.734 117.533 115.700 0.165 0.000 3.581 130 S HA -0.226 4.265 4.470 0.036 0.000 0.354 130 S C -0.109 174.633 174.600 0.237 0.000 1.059 130 S CA 0.662 58.951 58.200 0.147 0.000 1.060 130 S CB -1.259 62.010 63.200 0.114 0.000 0.908 130 S HN 0.556 nan 8.310 nan 0.000 0.475 131 D N 0.800 121.314 120.400 0.189 0.000 2.434 131 D HA 0.102 4.764 4.640 0.036 0.000 0.252 131 D C 1.271 177.649 176.300 0.129 0.000 1.185 131 D CA -0.042 54.051 54.000 0.155 0.000 0.886 131 D CB 0.409 41.240 40.800 0.051 0.000 1.148 131 D HN 0.400 nan 8.370 nan 0.000 0.483 132 N N 2.167 120.974 118.700 0.178 0.000 2.216 132 N HA -0.101 4.661 4.740 0.036 0.000 0.183 132 N C 1.527 177.081 175.510 0.072 0.000 1.017 132 N CA 0.892 54.017 53.050 0.125 0.000 0.861 132 N CB -0.137 38.447 38.487 0.161 0.000 0.986 132 N HN 0.428 nan 8.380 nan 0.000 0.428 133 T N 0.777 115.367 114.554 0.060 0.000 2.867 133 T HA -0.015 4.357 4.350 0.036 0.000 0.268 133 T C 1.886 176.587 174.700 0.002 0.000 1.057 133 T CA 1.173 63.290 62.100 0.028 0.000 1.136 133 T CB -0.210 68.668 68.868 0.016 0.000 0.874 133 T HN 0.310 nan 8.240 nan 0.000 0.466 134 A N 1.277 124.091 122.820 -0.010 0.000 1.969 134 A HA -0.038 4.303 4.320 0.036 0.000 0.218 134 A C 2.199 179.763 177.584 -0.034 0.000 1.169 134 A CA 1.699 53.710 52.037 -0.044 0.000 0.635 134 A CB -0.583 18.378 19.000 -0.066 0.000 0.810 134 A HN 0.459 nan 8.150 nan 0.000 0.445 135 M N 0.597 120.193 119.600 -0.007 0.000 2.099 135 M HA -0.090 4.411 4.480 0.036 0.000 0.262 135 M C 1.237 177.544 176.300 0.011 0.000 1.067 135 M CA 2.016 57.317 55.300 0.002 0.000 1.124 135 M CB -0.714 31.900 32.600 0.023 0.000 1.353 135 M HN 0.324 nan 8.290 nan 0.000 0.410 136 N N 0.260 118.970 118.700 0.017 0.000 2.309 136 N HA -0.112 4.650 4.740 0.036 0.000 0.182 136 N C 1.533 177.052 175.510 0.015 0.000 1.018 136 N CA 0.867 53.929 53.050 0.020 0.000 0.876 136 N CB -0.306 38.195 38.487 0.023 0.000 0.972 136 N HN 0.367 nan 8.380 nan 0.000 0.434 137 K N 0.853 121.255 120.400 0.002 0.000 2.062 137 K HA 0.073 4.415 4.320 0.036 0.000 0.205 137 K C 2.040 178.649 176.600 0.016 0.000 1.051 137 K CA 0.423 56.709 56.287 -0.001 0.000 0.941 137 K CB -0.397 32.084 32.500 -0.031 0.000 0.719 137 K HN 0.246 nan 8.250 nan 0.000 0.440 138 L N 0.704 121.928 121.223 0.002 0.000 2.141 138 L HA -0.118 4.243 4.340 0.036 0.000 0.209 138 L C 2.387 179.294 176.870 0.062 0.000 1.094 138 L CA 0.748 55.601 54.840 0.022 0.000 0.763 138 L CB -0.439 41.608 42.059 -0.019 0.000 0.908 138 L HN 0.096 nan 8.230 nan 0.000 0.437 139 L N -0.312 120.936 121.223 0.041 0.000 2.093 139 L HA -0.175 4.187 4.340 0.036 0.000 0.208 139 L C 2.882 179.773 176.870 0.034 0.000 1.085 139 L CA 1.084 55.948 54.840 0.040 0.000 0.755 139 L CB -0.671 41.409 42.059 0.036 0.000 0.904 139 L HN 0.236 nan 8.230 nan 0.000 0.435 140 A N -0.434 122.409 122.820 0.038 0.000 1.898 140 A HA -0.286 4.056 4.320 0.036 0.000 0.216 140 A C 2.114 179.716 177.584 0.030 0.000 1.181 140 A CA 1.846 53.900 52.037 0.029 0.000 0.620 140 A CB -0.807 18.212 19.000 0.031 0.000 0.819 140 A HN 0.531 nan 8.150 nan 0.000 0.442 141 H N 0.055 119.109 119.070 -0.027 0.000 2.319 141 H HA -0.032 4.545 4.556 0.034 0.000 0.299 141 H C 1.624 176.927 175.328 -0.041 0.000 1.092 141 H CA 2.075 58.101 56.048 -0.037 0.000 1.302 141 H CB -0.306 29.429 29.762 -0.046 0.000 1.373 141 H HN 0.348 nan 8.280 nan 0.000 0.497 142 L N -1.053 120.110 121.223 -0.100 0.000 2.291 142 L HA 0.070 4.431 4.340 0.036 0.000 0.214 142 L C 1.812 178.614 176.870 -0.112 0.000 1.120 142 L CA 0.831 55.588 54.840 -0.138 0.000 0.799 142 L CB -0.083 41.965 42.059 -0.018 0.000 0.925 142 L HN 0.736 nan 8.230 nan 0.000 0.446 143 G N -0.777 107.979 108.800 -0.074 0.000 2.148 143 G HA2 0.042 4.024 3.960 0.036 0.000 0.203 143 G HA3 0.042 4.024 3.960 0.036 0.000 0.203 143 G C 0.469 175.363 174.900 -0.010 0.000 0.993 143 G CA -0.206 44.867 45.100 -0.046 0.000 0.661 143 G HN 0.863 nan 8.290 nan 0.000 0.518 144 G N -1.044 107.759 108.800 0.006 0.000 2.515 144 G HA2 0.412 4.393 3.960 0.036 0.000 0.686 144 G HA3 0.412 4.393 3.960 0.036 0.000 0.686 144 G C -1.009 173.918 174.900 0.044 0.000 1.274 144 G CA 0.172 45.287 45.100 0.024 0.000 0.874 144 G HN 0.627 nan 8.290 nan 0.000 0.631 145 P HA -0.081 nan 4.420 nan 0.000 0.219 145 P C 1.945 179.308 177.300 0.104 0.000 1.146 145 P CA 1.991 65.143 63.100 0.086 0.000 0.808 145 P CB -0.222 31.517 31.700 0.066 0.000 0.779 146 G N 0.651 109.496 108.800 0.075 0.000 2.442 146 G HA2 -0.254 3.727 3.960 0.036 0.000 0.219 146 G HA3 -0.254 3.727 3.960 0.036 0.000 0.219 146 G C 1.599 176.557 174.900 0.096 0.000 1.141 146 G CA 0.505 45.652 45.100 0.079 0.000 0.763 146 G HN 0.251 nan 8.290 nan 0.000 0.554 147 N N 0.439 119.188 118.700 0.081 0.000 2.188 147 N HA -0.101 4.660 4.740 0.036 0.000 0.184 147 N C 2.350 177.938 175.510 0.131 0.000 1.018 147 N CA 1.272 54.372 53.050 0.082 0.000 0.858 147 N CB -0.312 38.198 38.487 0.038 0.000 0.989 147 N HN 0.219 nan 8.380 nan 0.000 0.426 148 V N 1.323 121.328 119.914 0.152 0.000 2.343 148 V HA -0.181 3.960 4.120 0.036 0.000 0.247 148 V C 2.294 178.546 176.094 0.263 0.000 1.051 148 V CA 1.680 64.103 62.300 0.205 0.000 1.036 148 V CB -0.995 30.974 31.823 0.244 0.000 0.654 148 V HN 0.314 nan 8.190 nan 0.000 0.451 149 T N 0.426 115.166 114.554 0.309 0.000 2.746 149 T HA -0.165 4.206 4.350 0.036 0.000 0.267 149 T C 2.067 176.879 174.700 0.188 0.000 1.039 149 T CA 1.648 63.948 62.100 0.333 0.000 1.142 149 T CB -0.394 68.622 68.868 0.246 0.000 0.866 149 T HN 0.582 nan 8.240 nan 0.000 0.444 150 A N 1.132 124.044 122.820 0.153 0.000 1.877 150 A HA -0.025 4.317 4.320 0.036 0.000 0.216 150 A C 1.993 179.642 177.584 0.108 0.000 1.186 150 A CA 1.354 53.457 52.037 0.111 0.000 0.620 150 A CB -0.985 18.076 19.000 0.102 0.000 0.822 150 A HN 0.471 nan 8.150 nan 0.000 0.443 151 F N 1.310 121.258 119.950 -0.004 0.000 2.091 151 F HA -0.165 4.383 4.527 0.036 0.000 0.299 151 F C 2.526 178.283 175.800 -0.072 0.000 1.103 151 F CA 1.218 59.197 58.000 -0.035 0.000 1.228 151 F CB -0.775 38.196 39.000 -0.050 0.000 0.984 151 F HN 0.265 nan 8.300 nan 0.000 0.477 152 A N 1.143 123.822 122.820 -0.234 0.000 1.884 152 A HA -0.259 4.082 4.320 0.036 0.000 0.219 152 A C 2.369 179.803 177.584 -0.250 0.000 1.197 152 A CA 2.028 53.842 52.037 -0.371 0.000 0.637 152 A CB -0.796 18.031 19.000 -0.288 0.000 0.827 152 A HN 0.403 nan 8.150 nan 0.000 0.450 153 R N 0.228 120.666 120.500 -0.103 0.000 2.105 153 R HA -0.124 4.237 4.340 0.036 0.000 0.239 153 R C 2.593 178.827 176.300 -0.109 0.000 1.135 153 R CA 1.670 57.732 56.100 -0.062 0.000 0.967 153 R CB -1.205 29.094 30.300 -0.001 0.000 0.861 153 R HN 0.777 nan 8.270 nan 0.000 0.442 154 S N 1.197 116.803 115.700 -0.157 0.000 2.442 154 S HA -0.100 4.391 4.470 0.036 0.000 0.236 154 S C 1.852 176.329 174.600 -0.204 0.000 1.007 154 S CA 1.134 59.245 58.200 -0.148 0.000 0.965 154 S CB -0.464 62.672 63.200 -0.107 0.000 0.773 154 S HN 0.536 nan 8.310 nan 0.000 0.504 155 I N -2.985 117.393 120.570 -0.320 0.000 3.904 155 I HA 0.612 4.804 4.170 0.036 0.000 0.333 155 I C 1.225 177.244 176.117 -0.162 0.000 1.361 155 I CA 0.044 61.185 61.300 -0.264 0.000 1.116 155 I CB -0.320 37.452 38.000 -0.380 0.000 1.028 155 I HN 0.336 nan 8.210 nan 0.000 0.398 156 G N 1.380 110.106 108.800 -0.124 0.000 2.141 156 G HA2 -0.267 3.715 3.960 0.036 0.000 0.242 156 G HA3 -0.267 3.715 3.960 0.036 0.000 0.242 156 G C -0.227 174.641 174.900 -0.054 0.000 0.982 156 G CA 0.252 45.309 45.100 -0.072 0.000 0.662 156 G HN 0.574 nan 8.290 nan 0.000 0.527 157 D N 1.164 121.523 120.400 -0.068 0.000 2.359 157 D HA 0.490 5.151 4.640 0.036 0.000 0.230 157 D C 1.671 177.989 176.300 0.030 0.000 1.118 157 D CA 0.468 54.459 54.000 -0.015 0.000 0.844 157 D CB 0.783 41.566 40.800 -0.028 0.000 1.059 157 D HN 0.251 nan 8.370 nan 0.000 0.493 158 T N -0.350 114.230 114.554 0.042 0.000 3.069 158 T HA 0.077 4.448 4.350 0.036 0.000 0.252 158 T C 1.259 176.004 174.700 0.075 0.000 1.053 158 T CA 0.037 62.168 62.100 0.052 0.000 0.964 158 T CB 0.327 69.213 68.868 0.030 0.000 1.005 158 T HN 0.199 nan 8.240 nan 0.000 0.532 159 T N 0.920 115.537 114.554 0.104 0.000 3.046 159 T HA 0.300 4.671 4.350 0.036 0.000 0.242 159 T C 0.204 174.991 174.700 0.144 0.000 1.018 159 T CA -0.476 61.688 62.100 0.107 0.000 1.131 159 T CB -0.267 68.664 68.868 0.106 0.000 0.904 159 T HN 0.453 nan 8.240 nan 0.000 0.459 160 F N 4.872 124.848 119.950 0.044 0.000 2.629 160 F HA 0.243 4.792 4.527 0.036 0.000 0.369 160 F C 0.531 176.359 175.800 0.046 0.000 1.125 160 F CA -0.405 57.628 58.000 0.056 0.000 1.330 160 F CB 0.358 39.393 39.000 0.058 0.000 1.071 160 F HN 0.092 nan 8.300 nan 0.000 0.595 161 R N 5.714 125.855 120.500 -0.598 0.000 2.522 161 R HA 0.617 4.978 4.340 0.036 0.000 0.273 161 R C -2.527 173.452 176.300 -0.536 0.000 1.133 161 R CA -1.151 54.764 56.100 -0.310 0.000 0.969 161 R CB 0.972 31.205 30.300 -0.113 0.000 1.235 161 R HN 0.643 nan 8.270 nan 0.000 0.433 162 L N 2.191 123.286 121.223 -0.213 0.000 2.341 162 L HA 0.514 4.875 4.340 0.036 0.000 0.278 162 L C -0.831 176.027 176.870 -0.020 0.000 1.005 162 L CA 0.143 54.915 54.840 -0.113 0.000 0.818 162 L CB 2.039 44.166 42.059 0.113 0.000 1.259 162 L HN 0.855 nan 8.230 nan 0.000 0.418 163 D N 2.040 122.420 120.400 -0.033 0.000 2.461 163 D HA 0.258 4.920 4.640 0.036 0.000 0.266 163 D C 0.100 176.401 176.300 0.002 0.000 1.085 163 D CA 0.155 54.149 54.000 -0.011 0.000 0.887 163 D CB 0.566 41.350 40.800 -0.026 0.000 1.309 163 D HN 0.379 nan 8.370 nan 0.000 0.498 164 R N 0.101 120.601 120.500 0.000 0.000 3.018 164 R HA 0.589 4.951 4.340 0.036 0.000 0.243 164 R C -0.443 175.868 176.300 0.019 0.000 1.315 164 R CA -0.894 55.212 56.100 0.009 0.000 1.039 164 R CB 1.626 31.929 30.300 0.005 0.000 1.315 164 R HN -0.074 nan 8.270 nan 0.000 0.492 165 K N -0.028 120.384 120.400 0.021 0.000 2.380 165 K HA 0.405 4.746 4.320 0.036 0.000 0.243 165 K C -0.616 176.001 176.600 0.027 0.000 1.071 165 K CA -0.946 55.358 56.287 0.027 0.000 0.942 165 K CB 0.556 33.072 32.500 0.027 0.000 1.324 165 K HN 0.121 nan 8.250 nan 0.000 0.517 166 E N 1.566 121.786 120.200 0.033 0.000 2.313 166 E HA 0.103 4.475 4.350 0.036 0.000 0.276 166 E C -1.786 174.838 176.600 0.040 0.000 1.031 166 E CA -2.084 54.339 56.400 0.038 0.000 0.857 166 E CB 1.243 30.973 29.700 0.049 0.000 1.040 166 E HN 0.464 nan 8.360 nan 0.000 0.408 167 P HA 0.095 nan 4.420 nan 0.000 0.264 167 P C 0.351 177.670 177.300 0.030 0.000 1.259 167 P CA 0.244 63.367 63.100 0.039 0.000 0.841 167 P CB 0.695 32.423 31.700 0.048 0.000 1.232 168 E N 1.366 121.582 120.200 0.027 0.000 2.187 168 E HA -0.192 4.180 4.350 0.036 0.000 0.199 168 E C 1.794 178.404 176.600 0.018 0.000 1.004 168 E CA 1.353 57.766 56.400 0.022 0.000 0.813 168 E CB -1.333 28.378 29.700 0.018 0.000 0.736 168 E HN 0.334 nan 8.360 nan 0.000 0.468 169 L N -1.239 119.992 121.223 0.013 0.000 2.633 169 L HA 0.001 4.362 4.340 0.036 0.000 0.235 169 L C 0.588 177.459 176.870 0.002 0.000 1.163 169 L CA 1.478 56.319 54.840 0.002 0.000 0.859 169 L CB -0.433 41.626 42.059 -0.000 0.000 0.973 169 L HN -0.056 nan 8.230 nan 0.000 0.451 170 N N -0.680 118.031 118.700 0.017 0.000 2.235 170 N HA -0.004 4.758 4.740 0.036 0.000 0.209 170 N C 1.360 176.906 175.510 0.060 0.000 1.122 170 N CA 0.567 53.635 53.050 0.030 0.000 0.845 170 N CB 0.158 38.666 38.487 0.034 0.000 1.004 170 N HN 0.556 nan 8.380 nan 0.000 0.499 171 T N -1.692 112.894 114.554 0.054 0.000 2.803 171 T HA -0.109 4.262 4.350 0.036 0.000 0.269 171 T C 1.550 176.340 174.700 0.149 0.000 1.052 171 T CA 0.759 62.912 62.100 0.089 0.000 1.136 171 T CB -0.397 68.511 68.868 0.066 0.000 0.864 171 T HN 0.202 nan 8.240 nan 0.000 0.467 172 A N 0.935 123.802 122.820 0.078 0.000 2.715 172 A HA -0.159 4.183 4.320 0.036 0.000 0.301 172 A C 0.458 178.001 177.584 -0.067 0.000 1.515 172 A CA 0.758 52.819 52.037 0.040 0.000 0.816 172 A CB -2.657 16.407 19.000 0.105 0.000 1.004 172 A HN 0.781 nan 8.150 nan 0.000 0.483 173 I N 0.324 120.847 120.570 -0.078 0.000 2.668 173 I HA 0.105 4.296 4.170 0.036 0.000 0.285 173 I C -1.639 174.255 176.117 -0.371 0.000 1.168 173 I CA -1.494 59.653 61.300 -0.255 0.000 1.424 173 I CB 0.289 38.251 38.000 -0.063 0.000 1.377 173 I HN 0.129 nan 8.210 nan 0.000 0.560 174 P HA -0.029 nan 4.420 nan 0.000 0.263 174 P C 0.894 178.046 177.300 -0.247 0.000 1.175 174 P CA 0.811 63.671 63.100 -0.400 0.000 0.761 174 P CB 0.546 31.996 31.700 -0.417 0.000 0.794 175 G N 1.679 110.355 108.800 -0.206 0.000 2.245 175 G HA2 -0.249 3.732 3.960 0.036 0.000 0.264 175 G HA3 -0.249 3.732 3.960 0.036 0.000 0.264 175 G C 0.220 175.045 174.900 -0.126 0.000 0.985 175 G CA 0.195 45.205 45.100 -0.150 0.000 0.625 175 G HN 0.654 nan 8.290 nan 0.000 0.536 176 D N 0.682 121.003 120.400 -0.133 0.000 2.264 176 D HA 0.440 5.102 4.640 0.036 0.000 0.250 176 D C 1.287 177.527 176.300 -0.101 0.000 1.113 176 D CA -0.294 53.646 54.000 -0.100 0.000 0.871 176 D CB 0.649 41.396 40.800 -0.088 0.000 1.167 176 D HN 0.446 nan 8.370 nan 0.000 0.447 177 E N 2.118 122.269 120.200 -0.082 0.000 2.447 177 E HA 0.047 4.419 4.350 0.036 0.000 0.195 177 E C 0.262 176.814 176.600 -0.081 0.000 1.028 177 E CA -0.094 56.258 56.400 -0.081 0.000 0.876 177 E CB 0.471 30.132 29.700 -0.065 0.000 0.885 177 E HN 0.274 nan 8.360 nan 0.000 0.500 178 R N 2.121 122.578 120.500 -0.072 0.000 2.585 178 R HA -0.057 4.305 4.340 0.036 0.000 0.275 178 R C -0.180 176.063 176.300 -0.094 0.000 1.018 178 R CA 0.497 56.554 56.100 -0.071 0.000 1.072 178 R CB 0.097 30.366 30.300 -0.051 0.000 0.953 178 R HN 0.129 nan 8.270 nan 0.000 0.419 179 D N 0.376 120.701 120.400 -0.125 0.000 2.751 179 D HA -0.173 4.488 4.640 0.036 0.000 0.233 179 D C 0.108 176.292 176.300 -0.193 0.000 1.149 179 D CA 1.732 55.628 54.000 -0.173 0.000 0.682 179 D CB -0.948 39.786 40.800 -0.110 0.000 1.068 179 D HN 0.739 nan 8.370 nan 0.000 0.429 180 T N -3.822 110.620 114.554 -0.187 0.000 2.905 180 T HA 0.759 5.131 4.350 0.036 0.000 0.283 180 T C 0.132 174.760 174.700 -0.119 0.000 1.031 180 T CA -0.332 61.690 62.100 -0.130 0.000 1.002 180 T CB 3.535 72.354 68.868 -0.082 0.000 1.200 180 T HN 0.071 nan 8.240 nan 0.000 0.560 181 T N -0.437 114.134 114.554 0.029 0.000 2.686 181 T HA 0.559 4.931 4.350 0.036 0.000 0.308 181 T C -1.373 173.490 174.700 0.272 0.000 1.667 181 T CA -0.247 61.931 62.100 0.130 0.000 0.987 181 T CB 0.991 69.972 68.868 0.189 0.000 1.652 181 T HN 1.297 nan 8.240 nan 0.000 0.496 182 S N 1.380 117.234 115.700 0.256 0.000 2.638 182 S HA 0.666 5.157 4.470 0.036 0.000 0.298 182 S C -2.153 172.582 174.600 0.224 0.000 1.111 182 S CA -1.210 57.165 58.200 0.291 0.000 1.027 182 S CB 1.566 64.876 63.200 0.184 0.000 1.064 182 S HN 0.465 nan 8.310 nan 0.000 0.525 183 P HA -0.103 nan 4.420 nan 0.000 0.211 183 P C 1.747 179.014 177.300 -0.055 0.000 1.179 183 P CA 0.547 63.586 63.100 -0.102 0.000 0.910 183 P CB -0.063 31.573 31.700 -0.106 0.000 0.785 184 L N -0.515 120.711 121.223 0.004 0.000 2.081 184 L HA -0.179 4.182 4.340 0.036 0.000 0.212 184 L C 2.105 178.983 176.870 0.013 0.000 1.080 184 L CA 2.179 57.020 54.840 0.002 0.000 0.754 184 L CB -1.515 40.555 42.059 0.019 0.000 0.893 184 L HN -0.108 nan 8.230 nan 0.000 0.433 185 A N -1.573 121.276 122.820 0.047 0.000 1.970 185 A HA -0.141 4.200 4.320 0.036 0.000 0.216 185 A C 2.220 179.845 177.584 0.068 0.000 1.170 185 A CA 1.522 53.596 52.037 0.062 0.000 0.645 185 A CB -0.500 18.558 19.000 0.096 0.000 0.816 185 A HN 0.487 nan 8.150 nan 0.000 0.447 186 M N -0.071 119.575 119.600 0.078 0.000 2.349 186 M HA 0.182 4.683 4.480 0.036 0.000 0.266 186 M C 1.995 178.300 176.300 0.009 0.000 1.076 186 M CA 1.252 56.604 55.300 0.086 0.000 1.126 186 M CB -0.474 32.198 32.600 0.119 0.000 1.392 186 M HN 0.343 nan 8.290 nan 0.000 0.440 187 A N 0.032 122.830 122.820 -0.036 0.000 1.872 187 A HA -0.141 4.200 4.320 0.036 0.000 0.214 187 A C 2.159 179.719 177.584 -0.039 0.000 1.187 187 A CA 1.660 53.662 52.037 -0.058 0.000 0.614 187 A CB -0.524 18.430 19.000 -0.076 0.000 0.826 187 A HN 0.536 nan 8.150 nan 0.000 0.442 188 K N -0.008 120.377 120.400 -0.025 0.000 2.026 188 K HA -0.084 4.258 4.320 0.036 0.000 0.208 188 K C 2.302 178.888 176.600 -0.024 0.000 1.048 188 K CA 1.602 57.874 56.287 -0.024 0.000 0.929 188 K CB -0.248 32.243 32.500 -0.016 0.000 0.713 188 K HN 0.400 nan 8.250 nan 0.000 0.439 189 S N 1.320 117.011 115.700 -0.015 0.000 2.399 189 S HA -0.109 4.382 4.470 0.036 0.000 0.231 189 S C 1.778 176.370 174.600 -0.012 0.000 1.022 189 S CA 0.805 58.988 58.200 -0.028 0.000 0.983 189 S CB -0.129 63.052 63.200 -0.032 0.000 0.803 189 S HN 0.160 nan 8.310 nan 0.000 0.480 190 L N 1.810 123.032 121.223 -0.002 0.000 2.156 190 L HA 0.134 4.495 4.340 0.036 0.000 0.208 190 L C 2.266 179.132 176.870 -0.008 0.000 1.095 190 L CA 1.427 56.271 54.840 0.007 0.000 0.770 190 L CB -0.404 41.655 42.059 -0.001 0.000 0.914 190 L HN 0.125 nan 8.230 nan 0.000 0.439 191 R N -0.374 120.109 120.500 -0.029 0.000 2.066 191 R HA -0.159 4.202 4.340 0.036 0.000 0.232 191 R C 2.221 178.512 176.300 -0.016 0.000 1.131 191 R CA 1.565 57.642 56.100 -0.038 0.000 0.955 191 R CB -0.098 30.172 30.300 -0.050 0.000 0.851 191 R HN 0.312 nan 8.270 nan 0.000 0.432 192 K N 0.251 120.641 120.400 -0.016 0.000 2.103 192 K HA -0.135 4.206 4.320 0.036 0.000 0.207 192 K C 2.096 178.702 176.600 0.009 0.000 1.048 192 K CA 1.471 57.750 56.287 -0.013 0.000 0.930 192 K CB -0.098 32.381 32.500 -0.035 0.000 0.716 192 K HN 0.238 nan 8.250 nan 0.000 0.444 193 L N 0.284 121.522 121.223 0.024 0.000 2.131 193 L HA -0.089 4.273 4.340 0.036 0.000 0.206 193 L C 2.496 179.409 176.870 0.070 0.000 1.087 193 L CA 1.302 56.180 54.840 0.063 0.000 0.767 193 L CB -0.452 41.661 42.059 0.090 0.000 0.917 193 L HN 0.323 nan 8.230 nan 0.000 0.441 194 T N -3.961 110.631 114.554 0.063 0.000 3.037 194 T HA 0.187 4.559 4.350 0.036 0.000 0.252 194 T C 1.469 176.225 174.700 0.094 0.000 1.073 194 T CA 0.195 62.349 62.100 0.089 0.000 1.091 194 T CB 0.226 69.157 68.868 0.105 0.000 0.935 194 T HN 0.181 nan 8.240 nan 0.000 0.488 195 L N -0.316 120.940 121.223 0.055 0.000 2.902 195 L HA 0.499 4.861 4.340 0.036 0.000 0.254 195 L C 1.763 178.651 176.870 0.031 0.000 1.115 195 L CA -0.103 54.769 54.840 0.053 0.000 0.947 195 L CB 0.135 42.209 42.059 0.023 0.000 1.369 195 L HN 0.365 nan 8.230 nan 0.000 0.538 196 G N -0.554 108.257 108.800 0.019 0.000 2.714 196 G HA2 0.115 4.097 3.960 0.036 0.000 0.197 196 G HA3 0.115 4.097 3.960 0.036 0.000 0.197 196 G C -0.197 174.712 174.900 0.016 0.000 1.449 196 G CA -0.080 45.027 45.100 0.011 0.000 1.065 196 G HN 0.024 nan 8.290 nan 0.000 0.575 197 D N 0.024 120.430 120.400 0.009 0.000 2.462 197 D HA 0.247 4.909 4.640 0.036 0.000 0.221 197 D C 1.915 178.225 176.300 0.017 0.000 1.173 197 D CA 0.298 54.306 54.000 0.013 0.000 0.831 197 D CB 0.842 41.647 40.800 0.007 0.000 1.001 197 D HN 0.290 nan 8.370 nan 0.000 0.499 198 A N 0.287 123.116 122.820 0.015 0.000 2.019 198 A HA 0.010 4.351 4.320 0.036 0.000 0.219 198 A C 1.086 178.718 177.584 0.079 0.000 1.164 198 A CA 0.859 52.907 52.037 0.018 0.000 0.644 198 A CB 0.064 19.058 19.000 -0.010 0.000 0.805 198 A HN 0.198 nan 8.150 nan 0.000 0.449 199 L N -2.182 119.089 121.223 0.079 0.000 2.309 199 L HA 0.677 5.038 4.340 0.036 0.000 0.261 199 L C 0.300 177.201 176.870 0.053 0.000 1.021 199 L CA -0.986 53.908 54.840 0.090 0.000 0.823 199 L CB 1.919 44.035 42.059 0.095 0.000 1.366 199 L HN 0.143 nan 8.230 nan 0.000 0.423 200 A N 0.299 123.145 122.820 0.044 0.000 2.287 200 A HA 0.534 4.875 4.320 0.036 0.000 0.273 200 A C 1.156 178.746 177.584 0.011 0.000 1.091 200 A CA 0.306 52.358 52.037 0.025 0.000 0.817 200 A CB 0.545 19.558 19.000 0.022 0.000 1.069 200 A HN 0.939 nan 8.150 nan 0.000 0.492 201 G N 0.928 109.729 108.800 0.002 0.000 2.719 201 G HA2 -0.251 3.730 3.960 0.036 0.000 0.219 201 G HA3 -0.251 3.730 3.960 0.036 0.000 0.219 201 G C -0.601 174.284 174.900 -0.025 0.000 1.234 201 G CA 1.839 46.934 45.100 -0.009 0.000 0.788 201 G HN 0.605 nan 8.290 nan 0.000 0.619 202 P HA -0.103 nan 4.420 nan 0.000 0.215 202 P C 1.916 179.169 177.300 -0.079 0.000 1.157 202 P CA 1.674 64.740 63.100 -0.056 0.000 0.874 202 P CB -0.067 31.605 31.700 -0.045 0.000 0.790 203 Q N -1.001 118.767 119.800 -0.053 0.000 2.079 203 Q HA -0.121 4.241 4.340 0.036 0.000 0.200 203 Q C 2.318 178.284 176.000 -0.057 0.000 0.974 203 Q CA 1.423 57.191 55.803 -0.059 0.000 0.840 203 Q CB -0.770 27.964 28.738 -0.007 0.000 0.898 203 Q HN 0.145 nan 8.270 nan 0.000 0.430 204 R N 0.047 120.536 120.500 -0.019 0.000 2.083 204 R HA -0.169 4.192 4.340 0.036 0.000 0.237 204 R C 2.010 178.294 176.300 -0.027 0.000 1.137 204 R CA 1.532 57.633 56.100 0.002 0.000 0.951 204 R CB -0.364 29.947 30.300 0.019 0.000 0.851 204 R HN 0.296 nan 8.270 nan 0.000 0.434 205 A N 0.248 123.030 122.820 -0.062 0.000 1.933 205 A HA -0.216 4.125 4.320 0.036 0.000 0.218 205 A C 2.062 179.543 177.584 -0.171 0.000 1.175 205 A CA 1.538 53.519 52.037 -0.094 0.000 0.628 205 A CB -0.540 18.402 19.000 -0.097 0.000 0.814 205 A HN 0.451 nan 8.150 nan 0.000 0.444 206 Q N -0.568 119.078 119.800 -0.257 0.000 2.119 206 Q HA -0.096 4.266 4.340 0.036 0.000 0.201 206 Q C 1.790 177.448 176.000 -0.569 0.000 0.972 206 Q CA 1.651 57.142 55.803 -0.521 0.000 0.847 206 Q CB -0.497 27.860 28.738 -0.635 0.000 0.903 206 Q HN 0.517 nan 8.270 nan 0.000 0.433 207 L N -0.788 120.302 121.223 -0.222 0.000 2.109 207 L HA -0.031 4.331 4.340 0.036 0.000 0.207 207 L C 1.967 178.899 176.870 0.103 0.000 1.086 207 L CA 1.281 56.156 54.840 0.058 0.000 0.760 207 L CB -0.481 41.652 42.059 0.123 0.000 0.910 207 L HN 0.116 nan 8.230 nan 0.000 0.437 208 V N -0.241 119.696 119.914 0.039 0.000 2.427 208 V HA -0.255 3.886 4.120 0.036 0.000 0.248 208 V C 2.231 178.356 176.094 0.053 0.000 1.051 208 V CA 1.865 64.219 62.300 0.090 0.000 1.048 208 V CB -0.615 31.252 31.823 0.074 0.000 0.666 208 V HN 0.545 nan 8.190 nan 0.000 0.456 209 D N -1.222 119.151 120.400 -0.046 0.000 2.149 209 D HA -0.182 4.479 4.640 0.036 0.000 0.201 209 D C 1.965 178.311 176.300 0.077 0.000 0.972 209 D CA 1.084 55.052 54.000 -0.052 0.000 0.835 209 D CB -0.072 40.628 40.800 -0.166 0.000 0.966 209 D HN 0.424 nan 8.370 nan 0.000 0.476 210 W N 0.673 121.984 121.300 0.018 0.000 2.379 210 W HA 0.012 4.697 4.660 0.041 0.000 0.307 210 W C 2.184 178.714 176.519 0.018 0.000 1.200 210 W CA 0.420 57.775 57.345 0.016 0.000 1.297 210 W CB -1.070 28.401 29.460 0.018 0.000 1.140 210 W HN 0.122 nan 8.180 nan 0.000 0.507 211 L N 0.161 121.551 121.223 0.279 0.000 2.083 211 L HA -0.212 4.150 4.340 0.036 0.000 0.209 211 L C 2.315 179.271 176.870 0.143 0.000 1.083 211 L CA 1.393 56.343 54.840 0.183 0.000 0.752 211 L CB -0.778 41.390 42.059 0.181 0.000 0.899 211 L HN -0.113 nan 8.230 nan 0.000 0.433 212 K N -0.243 120.241 120.400 0.139 0.000 2.288 212 K HA -0.046 4.296 4.320 0.036 0.000 0.201 212 K C 1.754 178.398 176.600 0.074 0.000 1.048 212 K CA 0.947 57.297 56.287 0.104 0.000 0.956 212 K CB -0.139 32.398 32.500 0.061 0.000 0.746 212 K HN 0.362 nan 8.250 nan 0.000 0.461 213 G N 0.803 109.654 108.800 0.085 0.000 3.189 213 G HA2 -0.092 3.889 3.960 0.036 0.000 0.225 213 G HA3 -0.092 3.889 3.960 0.036 0.000 0.225 213 G C 0.093 174.984 174.900 -0.015 0.000 1.159 213 G CA -0.412 44.719 45.100 0.053 0.000 0.763 213 G HN 0.155 nan 8.290 nan 0.000 0.549 214 N N 0.952 119.647 118.700 -0.009 0.000 2.407 214 N HA 0.068 4.830 4.740 0.036 0.000 0.250 214 N C 1.547 176.985 175.510 -0.119 0.000 1.236 214 N CA 1.049 54.052 53.050 -0.077 0.000 0.879 214 N CB 1.092 39.565 38.487 -0.023 0.000 1.088 214 N HN 0.033 nan 8.380 nan 0.000 0.450 215 T N -1.893 112.524 114.554 -0.228 0.000 3.054 215 T HA 0.026 4.398 4.350 0.036 0.000 0.255 215 T C 1.286 175.931 174.700 -0.091 0.000 1.035 215 T CA 0.602 62.591 62.100 -0.185 0.000 0.941 215 T CB -0.486 68.187 68.868 -0.325 0.000 1.026 215 T HN 0.556 nan 8.240 nan 0.000 0.533 216 T N -2.029 112.479 114.554 -0.077 0.000 3.044 216 T HA 0.295 4.667 4.350 0.036 0.000 0.250 216 T C 2.014 176.700 174.700 -0.022 0.000 1.081 216 T CA 0.561 62.645 62.100 -0.027 0.000 1.040 216 T CB -0.348 68.508 68.868 -0.020 0.000 0.962 216 T HN 0.342 nan 8.240 nan 0.000 0.506 217 G N 0.640 109.429 108.800 -0.019 0.000 3.026 217 G HA2 0.328 4.310 3.960 0.036 0.000 0.208 217 G HA3 0.328 4.310 3.960 0.036 0.000 0.208 217 G C 1.381 176.280 174.900 -0.002 0.000 1.169 217 G CA 0.160 45.255 45.100 -0.008 0.000 0.788 217 G HN 0.565 nan 8.290 nan 0.000 0.533 218 G N 0.736 109.537 108.800 0.001 0.000 2.505 218 G HA2 -0.258 3.723 3.960 0.036 0.000 0.220 218 G HA3 -0.258 3.723 3.960 0.036 0.000 0.220 218 G C 1.561 176.463 174.900 0.002 0.000 1.145 218 G CA 0.932 46.036 45.100 0.006 0.000 0.761 218 G HN 0.500 nan 8.290 nan 0.000 0.571 219 Q N -0.105 119.695 119.800 0.001 0.000 2.280 219 Q HA 0.362 4.723 4.340 0.036 0.000 0.201 219 Q C 1.585 177.579 176.000 -0.010 0.000 0.890 219 Q CA -0.064 55.738 55.803 -0.002 0.000 0.947 219 Q CB 0.947 29.691 28.738 0.009 0.000 1.081 219 Q HN 0.423 nan 8.270 nan 0.000 0.502 220 S N -0.924 114.769 115.700 -0.012 0.000 3.997 220 S HA 0.265 4.756 4.470 0.036 0.000 0.204 220 S C 1.461 176.049 174.600 -0.021 0.000 1.001 220 S CA -0.564 57.626 58.200 -0.017 0.000 1.662 220 S CB -0.282 62.911 63.200 -0.012 0.000 0.765 220 S HN 0.133 nan 8.310 nan 0.000 0.681 221 I N 1.887 122.447 120.570 -0.016 0.000 2.113 221 I HA -0.344 3.847 4.170 0.036 0.000 0.242 221 I C 2.728 178.839 176.117 -0.011 0.000 1.057 221 I CA 1.645 62.936 61.300 -0.015 0.000 1.314 221 I CB -0.427 37.570 38.000 -0.005 0.000 1.022 221 I HN 0.393 nan 8.210 nan 0.000 0.408 222 R N 0.474 120.975 120.500 0.002 0.000 2.119 222 R HA -0.229 4.132 4.340 0.036 0.000 0.246 222 R C 2.325 178.609 176.300 -0.026 0.000 1.146 222 R CA 1.712 57.815 56.100 0.005 0.000 0.962 222 R CB -0.636 29.674 30.300 0.016 0.000 0.863 222 R HN 0.457 nan 8.270 nan 0.000 0.442 223 A N 0.395 123.197 122.820 -0.029 0.000 2.125 223 A HA -0.063 4.278 4.320 0.036 0.000 0.219 223 A C 1.983 179.527 177.584 -0.066 0.000 1.156 223 A CA 1.575 53.587 52.037 -0.042 0.000 0.671 223 A CB -0.438 18.542 19.000 -0.033 0.000 0.794 223 A HN 0.482 nan 8.150 nan 0.000 0.459 224 G N -1.145 107.612 108.800 -0.072 0.000 3.337 224 G HA2 0.462 4.444 3.960 0.036 0.000 0.246 224 G HA3 0.462 4.444 3.960 0.036 0.000 0.246 224 G C 0.176 174.989 174.900 -0.146 0.000 1.131 224 G CA -0.222 44.821 45.100 -0.095 0.000 0.773 224 G HN 0.337 nan 8.290 nan 0.000 0.544 225 L N -0.131 120.986 121.223 -0.175 0.000 2.323 225 L HA 0.453 4.815 4.340 0.036 0.000 0.265 225 L C -2.428 174.166 176.870 -0.460 0.000 1.012 225 L CA -2.374 52.259 54.840 -0.344 0.000 0.820 225 L CB 2.123 44.083 42.059 -0.165 0.000 1.334 225 L HN -0.218 nan 8.230 nan 0.000 0.427 226 P HA 0.049 nan 4.420 nan 0.000 0.267 226 P C 0.287 177.308 177.300 -0.465 0.000 1.205 226 P CA 0.018 62.691 63.100 -0.712 0.000 0.765 226 P CB 1.075 32.075 31.700 -1.165 0.000 0.828 227 A N 4.036 126.754 122.820 -0.170 0.000 1.940 227 A HA -0.261 4.081 4.320 0.036 0.000 0.221 227 A C 1.758 179.373 177.584 0.052 0.000 1.190 227 A CA 1.999 54.018 52.037 -0.029 0.000 0.647 227 A CB -1.436 17.582 19.000 0.031 0.000 0.821 227 A HN 0.791 nan 8.150 nan 0.000 0.457 228 H N -3.809 115.292 119.070 0.050 0.000 2.547 228 H HA -0.016 4.562 4.556 0.036 0.000 0.266 228 H C -0.278 175.233 175.328 0.305 0.000 0.988 228 H CA 0.005 56.142 56.048 0.149 0.000 1.147 228 H CB -0.505 29.339 29.762 0.138 0.000 1.365 228 H HN 0.525 nan 8.280 nan 0.000 0.589 229 W N 1.947 123.066 121.300 -0.301 0.000 2.190 229 W HA 0.294 4.975 4.660 0.035 0.000 0.330 229 W C -0.066 176.457 176.519 0.006 0.000 1.299 229 W CA -0.872 56.382 57.345 -0.153 0.000 1.215 229 W CB 0.597 29.963 29.460 -0.156 0.000 1.147 229 W HN -0.217 nan 8.180 nan 0.000 0.563 230 V N 4.589 124.664 119.914 0.268 0.000 2.465 230 V HA 0.447 4.589 4.120 0.036 0.000 0.279 230 V C 0.028 176.342 176.094 0.366 0.000 1.045 230 V CA -0.772 61.671 62.300 0.237 0.000 0.938 230 V CB 0.923 32.815 31.823 0.116 0.000 0.986 230 V HN 0.261 nan 8.190 nan 0.000 0.467 231 V N 3.065 123.150 119.914 0.285 0.000 2.876 231 V HA 0.882 5.024 4.120 0.036 0.000 0.312 231 V C 0.297 176.543 176.094 0.254 0.000 1.085 231 V CA -0.487 61.984 62.300 0.285 0.000 0.945 231 V CB 2.279 34.208 31.823 0.177 0.000 1.017 231 V HN 0.958 nan 8.190 nan 0.000 0.428 232 G N 2.126 111.085 108.800 0.265 0.000 2.666 232 G HA2 0.756 4.737 3.960 0.036 0.000 0.303 232 G HA3 0.756 4.737 3.960 0.036 0.000 0.303 232 G C -1.575 173.402 174.900 0.128 0.000 1.412 232 G CA -0.271 44.956 45.100 0.211 0.000 0.979 232 G HN 0.808 nan 8.290 nan 0.000 0.507 233 D N 0.346 120.803 120.400 0.095 0.000 2.643 233 D HA 0.584 5.245 4.640 0.036 0.000 0.283 233 D C -1.436 174.897 176.300 0.055 0.000 1.242 233 D CA -0.866 53.172 54.000 0.064 0.000 0.863 233 D CB 2.512 43.339 40.800 0.044 0.000 1.382 233 D HN 0.309 nan 8.370 nan 0.000 0.444 234 K N 0.550 120.979 120.400 0.050 0.000 2.541 234 K HA 0.411 4.752 4.320 0.036 0.000 0.250 234 K C -0.759 175.864 176.600 0.038 0.000 0.950 234 K CA -0.324 55.989 56.287 0.043 0.000 0.805 234 K CB 1.536 34.074 32.500 0.062 0.000 1.166 234 K HN 0.602 nan 8.250 nan 0.000 0.430 235 T N -0.133 114.426 114.554 0.008 0.000 2.847 235 T HA 0.830 5.202 4.350 0.036 0.000 0.279 235 T C 0.346 175.027 174.700 -0.031 0.000 0.984 235 T CA -0.612 61.480 62.100 -0.014 0.000 0.988 235 T CB 1.501 70.336 68.868 -0.056 0.000 1.040 235 T HN 0.589 nan 8.240 nan 0.000 0.528 236 G N -1.014 107.746 108.800 -0.066 0.000 2.746 236 G HA2 0.706 4.687 3.960 0.036 0.000 0.297 236 G HA3 0.706 4.687 3.960 0.036 0.000 0.297 236 G C -1.554 173.224 174.900 -0.203 0.000 1.426 236 G CA -0.629 44.410 45.100 -0.101 0.000 0.989 236 G HN 1.110 nan 8.290 nan 0.000 0.520 237 A N 0.219 122.873 122.820 -0.276 0.000 2.488 237 A HA 0.995 5.336 4.320 0.036 0.000 0.295 237 A C -0.036 177.481 177.584 -0.111 0.000 1.045 237 A CA 0.077 51.847 52.037 -0.444 0.000 0.703 237 A CB 1.755 20.032 19.000 -1.205 0.000 1.271 237 A HN 2.111 nan 8.150 nan 0.000 0.400 241 Y N 0.673 120.954 120.300 -0.031 0.000 4.079 241 Y HA -0.131 4.441 4.550 0.037 0.000 0.223 241 Y C 1.346 177.224 175.900 -0.037 0.000 1.155 241 Y CA 1.527 59.597 58.100 -0.049 0.000 1.805 241 Y CB -1.770 36.661 38.460 -0.048 0.000 1.571 241 Y HN 0.828 nan 8.280 nan 0.000 0.654 242 G N -0.317 108.497 108.800 0.024 0.000 2.269 242 G HA2 -0.354 3.628 3.960 0.036 0.000 0.277 242 G HA3 -0.354 3.628 3.960 0.036 0.000 0.277 242 G C 0.280 175.379 174.900 0.333 0.000 1.008 242 G CA 0.554 45.698 45.100 0.073 0.000 0.774 242 G HN 0.585 nan 8.290 nan 0.000 0.511 243 T N 1.540 116.283 114.554 0.316 0.000 2.831 243 T HA 0.414 4.786 4.350 0.036 0.000 0.291 243 T C 0.553 175.435 174.700 0.304 0.000 0.981 243 T CA 1.178 63.425 62.100 0.246 0.000 1.174 243 T CB 0.638 69.600 68.868 0.158 0.000 0.929 243 T HN 0.338 nan 8.240 nan 0.000 0.532 244 T N 5.896 120.632 114.554 0.304 0.000 2.864 244 T HA 0.435 4.806 4.350 0.036 0.000 0.299 244 T C -0.222 174.590 174.700 0.187 0.000 1.011 244 T CA -1.033 61.203 62.100 0.228 0.000 0.975 244 T CB 0.684 69.761 68.868 0.348 0.000 0.962 244 T HN 0.443 nan 8.240 nan 0.000 0.448 245 N N 2.071 120.827 118.700 0.093 0.000 2.545 245 N HA 0.778 5.539 4.740 0.036 0.000 0.289 245 N C -1.369 174.220 175.510 0.132 0.000 1.279 245 N CA -0.702 52.456 53.050 0.181 0.000 0.824 245 N CB 2.104 40.687 38.487 0.160 0.000 1.395 245 N HN 0.620 nan 8.380 nan 0.000 0.526 246 D N -0.089 120.420 120.400 0.181 0.000 2.746 246 D HA 0.360 5.021 4.640 0.036 0.000 0.211 246 D C -1.440 174.888 176.300 0.048 0.000 1.242 246 D CA -0.477 53.575 54.000 0.087 0.000 0.790 246 D CB 0.965 41.785 40.800 0.034 0.000 1.744 246 D HN 0.502 nan 8.370 nan 0.000 0.520 247 I N -0.048 120.547 120.570 0.041 0.000 2.608 247 I HA 1.032 5.223 4.170 0.036 0.000 0.295 247 I C -1.009 175.106 176.117 -0.003 0.000 1.049 247 I CA -0.756 60.537 61.300 -0.012 0.000 1.063 247 I CB 1.940 39.948 38.000 0.013 0.000 1.248 247 I HN 0.497 nan 8.210 nan 0.000 0.424 248 A N 4.361 127.160 122.820 -0.036 0.000 2.586 248 A HA 0.791 5.132 4.320 0.036 0.000 0.290 248 A C -1.670 175.856 177.584 -0.097 0.000 1.086 248 A CA -0.640 51.378 52.037 -0.031 0.000 0.665 248 A CB 1.738 20.734 19.000 -0.007 0.000 1.279 248 A HN 0.577 nan 8.150 nan 0.000 0.423 249 V N 0.959 120.793 119.914 -0.134 0.000 2.495 249 V HA 0.585 4.727 4.120 0.036 0.000 0.298 249 V C -0.640 175.201 176.094 -0.422 0.000 1.031 249 V CA -0.191 61.884 62.300 -0.374 0.000 0.871 249 V CB 1.300 32.811 31.823 -0.520 0.000 0.988 249 V HN 0.638 nan 8.190 nan 0.000 0.432 250 I N 3.524 123.789 120.570 -0.510 0.000 2.436 250 I HA 0.402 4.594 4.170 0.036 0.000 0.289 250 I C -0.909 174.930 176.117 -0.464 0.000 1.010 250 I CA -0.332 60.796 61.300 -0.286 0.000 1.098 250 I CB 2.036 39.984 38.000 -0.087 0.000 1.266 250 I HN 0.525 nan 8.210 nan 0.000 0.434 251 W N 8.112 129.325 121.300 -0.146 0.000 2.322 251 W HA 0.318 4.999 4.660 0.035 0.000 0.321 251 W C -2.442 173.797 176.519 -0.467 0.000 0.991 251 W CA -1.463 55.741 57.345 -0.235 0.000 1.448 251 W CB 1.401 30.779 29.460 -0.136 0.000 1.239 251 W HN 0.188 nan 8.180 nan 0.000 0.399 255 D N 0.942 121.331 120.400 -0.020 0.000 2.325 255 D HA 0.137 4.799 4.640 0.036 0.000 0.225 255 D C 0.371 176.660 176.300 -0.019 0.000 1.096 255 D CA 0.026 54.021 54.000 -0.008 0.000 0.844 255 D CB 0.115 40.918 40.800 0.005 0.000 0.925 255 D HN -0.031 nan 8.370 nan 0.000 0.513 256 R N 0.443 120.904 120.500 -0.065 0.000 2.580 256 R HA 0.644 5.005 4.340 0.036 0.000 0.267 256 R C 0.241 176.503 176.300 -0.064 0.000 1.125 256 R CA -0.328 55.727 56.100 -0.075 0.000 1.188 256 R CB 0.420 30.645 30.300 -0.125 0.000 1.155 256 R HN 0.102 nan 8.270 nan 0.000 0.586 257 A N 2.187 124.964 122.820 -0.071 0.000 2.511 257 A HA 0.257 4.598 4.320 0.036 0.000 0.242 257 A C -2.090 175.397 177.584 -0.161 0.000 1.069 257 A CA -0.997 50.995 52.037 -0.074 0.000 0.763 257 A CB -0.414 18.545 19.000 -0.069 0.000 1.001 257 A HN 0.394 nan 8.150 nan 0.000 0.498 258 P HA 0.290 nan 4.420 nan 0.000 0.269 258 P C -0.936 176.141 177.300 -0.371 0.000 1.209 258 P CA 0.191 63.001 63.100 -0.485 0.000 0.776 258 P CB 0.395 31.677 31.700 -0.697 0.000 0.876 259 L N 2.021 123.002 121.223 -0.403 0.000 2.341 259 L HA 0.482 4.843 4.340 0.036 0.000 0.278 259 L C -0.424 176.282 176.870 -0.272 0.000 1.005 259 L CA -1.132 53.550 54.840 -0.264 0.000 0.818 259 L CB 1.886 43.830 42.059 -0.191 0.000 1.259 259 L HN 0.038 nan 8.230 nan 0.000 0.418 260 V N 4.399 124.193 119.914 -0.200 0.000 2.370 260 V HA 0.446 4.588 4.120 0.036 0.000 0.279 260 V C -0.333 175.683 176.094 -0.129 0.000 1.029 260 V CA -0.437 61.760 62.300 -0.173 0.000 0.870 260 V CB 1.761 33.499 31.823 -0.140 0.000 0.984 260 V HN 0.463 nan 8.190 nan 0.000 0.451 261 L N 6.548 127.698 121.223 -0.122 0.000 2.408 261 L HA 0.807 5.168 4.340 0.036 0.000 0.268 261 L C -0.905 175.886 176.870 -0.133 0.000 0.986 261 L CA -0.171 54.603 54.840 -0.110 0.000 0.820 261 L CB 2.257 44.265 42.059 -0.085 0.000 1.303 261 L HN 0.389 nan 8.230 nan 0.000 0.411 262 V N 2.968 122.774 119.914 -0.179 0.000 2.483 262 V HA 0.628 4.769 4.120 0.036 0.000 0.297 262 V C -0.352 175.548 176.094 -0.323 0.000 1.027 262 V CA -0.227 61.889 62.300 -0.307 0.000 0.855 262 V CB 1.915 33.472 31.823 -0.442 0.000 0.995 262 V HN 0.861 nan 8.190 nan 0.000 0.424 263 T N 1.764 116.151 114.554 -0.278 0.000 2.833 263 T HA 0.679 5.050 4.350 0.036 0.000 0.297 263 T C -1.140 173.532 174.700 -0.047 0.000 1.015 263 T CA -0.582 61.419 62.100 -0.166 0.000 0.963 263 T CB 0.666 69.488 68.868 -0.076 0.000 0.955 263 T HN 0.281 nan 8.240 nan 0.000 0.449 264 Y N 2.680 122.834 120.300 -0.242 0.000 2.377 264 Y HA 0.761 5.334 4.550 0.038 0.000 0.339 264 Y C -0.701 175.085 175.900 -0.189 0.000 1.011 264 Y CA -2.449 55.446 58.100 -0.343 0.000 1.093 264 Y CB 1.811 39.774 38.460 -0.828 0.000 1.201 264 Y HN 0.810 nan 8.280 nan 0.000 0.455 265 F N 1.665 121.641 119.950 0.043 0.000 2.574 265 F HA 0.616 5.164 4.527 0.035 0.000 0.313 265 F C -0.843 175.085 175.800 0.215 0.000 1.130 265 F CA -0.376 57.708 58.000 0.139 0.000 0.936 265 F CB 2.033 41.095 39.000 0.104 0.000 1.219 265 F HN 0.391 nan 8.300 nan 0.000 0.445 266 T N 4.513 118.818 114.554 -0.416 0.000 2.883 266 T HA 0.577 4.948 4.350 0.036 0.000 0.301 266 T C -1.373 172.998 174.700 -0.548 0.000 1.158 266 T CA -0.364 61.546 62.100 -0.317 0.000 1.007 266 T CB 1.778 70.634 68.868 -0.021 0.000 1.186 266 T HN 0.758 nan 8.240 nan 0.000 0.499 267 Q N 1.828 121.471 119.800 -0.262 0.000 2.445 267 Q HA 0.404 4.766 4.340 0.036 0.000 0.281 267 Q C -1.915 174.093 176.000 0.014 0.000 1.101 267 Q CA -2.149 53.556 55.803 -0.163 0.000 0.833 267 Q CB 1.788 30.470 28.738 -0.094 0.000 1.416 267 Q HN 0.310 nan 8.270 nan 0.000 0.451 268 P HA -0.138 nan 4.420 nan 0.000 0.217 268 P C -0.635 176.778 177.300 0.189 0.000 1.151 268 P CA 1.160 64.306 63.100 0.076 0.000 0.828 268 P CB 0.346 32.065 31.700 0.032 0.000 0.788 269 Q N -0.145 119.718 119.800 0.105 0.000 2.279 269 Q HA 0.118 4.479 4.340 0.036 0.000 0.256 269 Q C 1.278 177.179 176.000 -0.166 0.000 0.937 269 Q CA -0.065 55.743 55.803 0.010 0.000 0.933 269 Q CB 0.286 28.997 28.738 -0.045 0.000 1.189 269 Q HN 0.046 nan 8.270 nan 0.000 0.417 270 Q N 2.207 121.713 119.800 -0.490 0.000 2.152 270 Q HA -0.209 4.152 4.340 0.036 0.000 0.206 270 Q C 0.092 175.726 176.000 -0.610 0.000 0.985 270 Q CA 1.832 56.927 55.803 -1.180 0.000 0.863 270 Q CB 0.318 28.514 28.738 -0.904 0.000 0.904 270 Q HN 0.867 nan 8.270 nan 0.000 0.422 271 D N -1.191 118.993 120.400 -0.360 0.000 2.388 271 D HA 0.178 4.840 4.640 0.036 0.000 0.221 271 D C -0.007 176.134 176.300 -0.264 0.000 1.133 271 D CA 0.071 53.898 54.000 -0.287 0.000 0.831 271 D CB -0.287 40.384 40.800 -0.215 0.000 0.962 271 D HN 0.152 nan 8.370 nan 0.000 0.502 272 A N 0.934 123.616 122.820 -0.229 0.000 2.507 272 A HA 0.199 4.540 4.320 0.036 0.000 0.235 272 A C 0.667 178.083 177.584 -0.280 0.000 1.070 272 A CA -0.074 51.858 52.037 -0.174 0.000 0.768 272 A CB 0.506 19.458 19.000 -0.080 0.000 1.011 272 A HN -0.007 nan 8.150 nan 0.000 0.502 273 K N 0.868 121.138 120.400 -0.216 0.000 2.154 273 K HA 0.148 4.490 4.320 0.036 0.000 0.264 273 K C -0.169 176.348 176.600 -0.138 0.000 1.008 273 K CA -0.265 55.849 56.287 -0.288 0.000 0.937 273 K CB 0.441 32.858 32.500 -0.138 0.000 1.002 273 K HN 0.720 nan 8.250 nan 0.000 0.469 274 W N 1.826 123.154 121.300 0.046 0.000 2.158 274 W HA 0.085 4.760 4.660 0.024 0.000 0.339 274 W C 0.732 177.304 176.519 0.088 0.000 1.294 274 W CA -0.200 57.191 57.345 0.076 0.000 1.231 274 W CB 0.093 29.575 29.460 0.037 0.000 1.143 274 W HN 0.157 nan 8.180 nan 0.000 0.571 275 R N 2.434 123.153 120.500 0.365 0.000 2.983 275 R HA 0.118 4.479 4.340 0.036 0.000 0.300 275 R C 1.119 177.458 176.300 0.066 0.000 1.367 275 R CA -0.471 55.732 56.100 0.171 0.000 1.564 275 R CB 0.092 30.460 30.300 0.113 0.000 1.314 275 R HN 0.510 nan 8.270 nan 0.000 0.622 276 K N 0.696 121.150 120.400 0.090 0.000 2.218 276 K HA -0.188 4.153 4.320 0.036 0.000 0.205 276 K C 1.252 177.838 176.600 -0.024 0.000 1.046 276 K CA 1.893 58.198 56.287 0.029 0.000 0.933 276 K CB 0.214 32.733 32.500 0.032 0.000 0.728 276 K HN 0.392 nan 8.250 nan 0.000 0.454 277 D N 0.538 120.919 120.400 -0.032 0.000 2.219 277 D HA -0.119 4.543 4.640 0.036 0.000 0.205 277 D C 1.706 177.935 176.300 -0.118 0.000 0.970 277 D CA 0.842 54.806 54.000 -0.060 0.000 0.851 277 D CB -0.258 40.516 40.800 -0.043 0.000 0.943 277 D HN 0.015 nan 8.370 nan 0.000 0.488 278 V N 0.922 120.718 119.914 -0.196 0.000 2.667 278 V HA -0.139 4.002 4.120 0.036 0.000 0.252 278 V C 2.664 178.611 176.094 -0.246 0.000 1.065 278 V CA 0.841 62.950 62.300 -0.319 0.000 1.083 278 V CB -0.391 31.002 31.823 -0.716 0.000 0.692 278 V HN 0.211 nan 8.190 nan 0.000 0.468 279 L N -0.023 121.100 121.223 -0.167 0.000 2.179 279 L HA 0.010 4.371 4.340 0.036 0.000 0.208 279 L C 2.714 179.533 176.870 -0.085 0.000 1.096 279 L CA 1.201 55.980 54.840 -0.102 0.000 0.779 279 L CB -0.795 41.237 42.059 -0.044 0.000 0.922 279 L HN 0.327 nan 8.230 nan 0.000 0.443 280 A N 0.484 123.256 122.820 -0.080 0.000 1.898 280 A HA -0.113 4.228 4.320 0.036 0.000 0.216 280 A C 2.547 180.083 177.584 -0.080 0.000 1.181 280 A CA 1.681 53.676 52.037 -0.069 0.000 0.620 280 A CB -0.568 18.396 19.000 -0.059 0.000 0.819 280 A HN 0.366 nan 8.150 nan 0.000 0.442 281 A N -0.188 122.575 122.820 -0.096 0.000 1.898 281 A HA 0.222 4.564 4.320 0.036 0.000 0.216 281 A C 2.491 180.015 177.584 -0.100 0.000 1.181 281 A CA 1.902 53.881 52.037 -0.097 0.000 0.620 281 A CB -0.967 17.968 19.000 -0.108 0.000 0.819 281 A HN 1.011 nan 8.150 nan 0.000 0.442 282 A N -0.042 122.708 122.820 -0.116 0.000 1.933 282 A HA 0.168 4.509 4.320 0.036 0.000 0.218 282 A C 2.494 180.027 177.584 -0.084 0.000 1.175 282 A CA 2.039 54.008 52.037 -0.115 0.000 0.628 282 A CB -1.002 17.922 19.000 -0.127 0.000 0.814 282 A HN 1.010 nan 8.150 nan 0.000 0.444 283 A N -0.105 122.672 122.820 -0.072 0.000 1.865 283 A HA -0.213 4.129 4.320 0.036 0.000 0.217 283 A C 2.140 179.698 177.584 -0.042 0.000 1.191 283 A CA 2.139 54.147 52.037 -0.048 0.000 0.623 283 A CB -0.570 18.405 19.000 -0.041 0.000 0.826 283 A HN 0.545 nan 8.150 nan 0.000 0.444 284 K N -0.341 120.022 120.400 -0.062 0.000 2.020 284 K HA -0.165 4.176 4.320 0.036 0.000 0.212 284 K C 1.868 178.439 176.600 -0.048 0.000 1.050 284 K CA 1.918 58.164 56.287 -0.067 0.000 0.929 284 K CB -0.403 32.049 32.500 -0.080 0.000 0.714 284 K HN 0.527 nan 8.250 nan 0.000 0.443 285 I N 0.965 121.503 120.570 -0.053 0.000 2.194 285 I HA -0.295 3.897 4.170 0.036 0.000 0.246 285 I C 2.237 178.338 176.117 -0.027 0.000 1.093 285 I CA 1.620 62.893 61.300 -0.046 0.000 1.355 285 I CB -0.376 37.584 38.000 -0.067 0.000 1.046 285 I HN 0.182 nan 8.210 nan 0.000 0.413 286 V N -2.440 117.458 119.914 -0.025 0.000 3.052 286 V HA -0.023 4.118 4.120 0.036 0.000 0.254 286 V C 2.052 178.157 176.094 0.018 0.000 1.100 286 V CA 1.447 63.742 62.300 -0.009 0.000 1.112 286 V CB -0.918 30.894 31.823 -0.019 0.000 0.738 286 V HN 0.541 nan 8.190 nan 0.000 0.469 287 T N -2.798 111.780 114.554 0.040 0.000 3.069 287 T HA 0.145 4.516 4.350 0.036 0.000 0.252 287 T C 0.779 175.563 174.700 0.140 0.000 1.053 287 T CA -0.022 62.147 62.100 0.116 0.000 0.964 287 T CB -0.191 68.801 68.868 0.206 0.000 1.005 287 T HN 0.495 nan 8.240 nan 0.000 0.532 288 E N 1.913 122.148 120.200 0.060 0.000 2.415 288 E HA 0.273 4.644 4.350 0.036 0.000 0.260 288 E C 1.219 177.864 176.600 0.075 0.000 1.016 288 E CA 1.048 57.475 56.400 0.046 0.000 0.924 288 E CB -0.028 29.675 29.700 0.006 0.000 0.961 288 E HN 0.643 nan 8.360 nan 0.000 0.459 289 G N 4.400 113.266 108.800 0.110 0.000 2.157 289 G HA2 -0.209 3.772 3.960 0.036 0.000 0.248 289 G HA3 -0.209 3.772 3.960 0.036 0.000 0.248 289 G C 0.251 175.225 174.900 0.122 0.000 0.979 289 G CA 0.364 45.527 45.100 0.105 0.000 0.650 289 G HN 0.481 nan 8.290 nan 0.000 0.529 290 K N 0.000 120.510 120.400 0.183 0.000 2.780 290 K HA 0.000 4.341 4.320 0.036 0.000 0.191 290 K CA 0.000 56.348 56.287 0.101 0.000 0.838 290 K CB 0.000 32.543 32.500 0.072 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543