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 2fjh_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTIN ASWIHWVRQA PGKGLEWVGA DATA SEQUENCE IYPYSGYTNY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYcARWG DATA SEQUENCE HSTSPWAMDY WGQGTLVTVS SASTKGPSVF PLAPSSXXXX XGTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKVE PKSC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.513 176.600 -0.145 0.000 1.382 1 E CA 0.000 56.353 56.400 -0.078 0.000 0.976 1 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 2 V N 3.972 123.673 119.914 -0.356 0.000 2.479 2 V HA 0.160 4.280 4.120 0.000 0.000 0.281 2 V C 0.520 176.367 176.094 -0.411 0.000 1.031 2 V CA 0.549 62.529 62.300 -0.532 0.000 1.038 2 V CB 0.777 31.809 31.823 -1.319 0.000 0.981 2 V HN 0.462 nan 8.190 nan 0.000 0.478 3 Q N 4.604 124.335 119.800 -0.116 0.000 2.462 3 Q HA 0.774 5.114 4.340 0.000 0.000 0.285 3 Q C -2.069 173.985 176.000 0.090 0.000 1.035 3 Q CA -1.170 54.627 55.803 -0.010 0.000 0.799 3 Q CB 2.371 31.119 28.738 0.016 0.000 1.452 3 Q HN 0.385 nan 8.270 nan 0.000 0.404 4 L N 1.488 122.773 121.223 0.105 0.000 2.356 4 L HA 0.581 4.921 4.340 0.000 0.000 0.277 4 L C -1.100 175.817 176.870 0.079 0.000 0.996 4 L CA -0.767 54.133 54.840 0.101 0.000 0.822 4 L CB 2.219 44.343 42.059 0.108 0.000 1.256 4 L HN 0.665 nan 8.230 nan 0.000 0.413 5 V N 1.946 121.889 119.914 0.048 0.000 2.376 5 V HA 0.502 4.622 4.120 0.000 0.000 0.287 5 V C 0.008 176.128 176.094 0.044 0.000 1.015 5 V CA -0.891 61.437 62.300 0.047 0.000 0.834 5 V CB 1.362 33.204 31.823 0.031 0.000 1.001 5 V HN 0.661 nan 8.190 nan 0.000 0.428 6 E N 2.559 122.801 120.200 0.069 0.000 2.277 6 E HA 0.752 5.102 4.350 0.000 0.000 0.274 6 E C -0.110 176.533 176.600 0.072 0.000 1.022 6 E CA -0.135 56.323 56.400 0.096 0.000 0.853 6 E CB 1.642 31.424 29.700 0.136 0.000 1.086 6 E HN 0.963 nan 8.360 nan 0.000 0.397 7 S N 0.076 115.822 115.700 0.076 0.000 2.596 7 S HA 0.701 5.171 4.470 0.000 0.000 0.270 7 S C 0.421 175.040 174.600 0.031 0.000 1.155 7 S CA -0.430 57.795 58.200 0.042 0.000 0.827 7 S CB 1.675 64.895 63.200 0.033 0.000 1.130 7 S HN 0.820 nan 8.310 nan 0.000 0.467 8 G N -0.444 108.356 108.800 0.001 0.000 2.159 8 G HA2 0.034 3.994 3.960 0.000 0.000 0.227 8 G HA3 0.034 3.994 3.960 0.000 0.000 0.227 8 G C 0.636 175.501 174.900 -0.058 0.000 0.986 8 G CA 0.165 45.250 45.100 -0.024 0.000 0.651 8 G HN 1.433 nan 8.290 nan 0.000 0.523 9 G N -0.909 107.862 108.800 -0.049 0.000 2.570 9 G HA2 0.736 4.696 3.960 0.000 0.000 0.276 9 G HA3 0.736 4.696 3.960 0.000 0.000 0.276 9 G C 1.065 175.923 174.900 -0.070 0.000 1.346 9 G CA 1.416 46.476 45.100 -0.066 0.000 1.034 9 G HN 1.934 nan 8.290 nan 0.000 0.512 10 G N -1.845 106.912 108.800 -0.072 0.000 2.348 10 G HA2 -0.025 3.935 3.960 0.000 0.000 0.199 10 G HA3 -0.025 3.935 3.960 0.000 0.000 0.199 10 G C -0.868 173.998 174.900 -0.056 0.000 1.235 10 G CA -0.204 44.850 45.100 -0.076 0.000 1.264 10 G HN 1.016 nan 8.290 nan 0.000 0.543 11 L N 1.518 122.722 121.223 -0.031 0.000 2.296 11 L HA 0.699 5.039 4.340 0.000 0.000 0.286 11 L C 0.066 176.938 176.870 0.004 0.000 1.023 11 L CA -0.786 54.057 54.840 0.006 0.000 0.812 11 L CB 1.103 43.194 42.059 0.054 0.000 1.223 11 L HN 0.843 nan 8.230 nan 0.000 0.421 12 V N 1.757 121.675 119.914 0.008 0.000 2.962 12 V HA 0.486 4.606 4.120 0.000 0.000 0.313 12 V C -0.437 175.673 176.094 0.027 0.000 1.099 12 V CA -1.074 61.225 62.300 -0.001 0.000 0.971 12 V CB 1.892 33.689 31.823 -0.043 0.000 1.028 12 V HN 0.669 nan 8.190 nan 0.000 0.430 13 Q N 1.384 121.197 119.800 0.021 0.000 2.260 13 Q HA 0.403 4.743 4.340 0.000 0.000 0.242 13 Q C -2.492 173.523 176.000 0.024 0.000 0.932 13 Q CA -1.668 54.154 55.803 0.032 0.000 0.891 13 Q CB 1.657 30.409 28.738 0.024 0.000 1.222 13 Q HN 0.524 nan 8.270 nan 0.000 0.453 14 P HA -0.088 nan 4.420 nan 0.000 0.261 14 P C 0.290 177.600 177.300 0.017 0.000 1.173 14 P CA 1.141 64.260 63.100 0.031 0.000 0.760 14 P CB 0.193 31.914 31.700 0.035 0.000 0.783 15 G N 1.814 110.623 108.800 0.016 0.000 2.148 15 G HA2 -0.149 3.811 3.960 0.000 0.000 0.254 15 G HA3 -0.149 3.811 3.960 0.000 0.000 0.254 15 G C 0.569 175.462 174.900 -0.011 0.000 0.981 15 G CA -0.156 44.947 45.100 0.005 0.000 0.670 15 G HN 0.896 nan 8.290 nan 0.000 0.528 16 G N -0.778 108.010 108.800 -0.019 0.000 2.502 16 G HA2 0.611 4.571 3.960 0.000 0.000 0.305 16 G HA3 0.611 4.571 3.960 0.000 0.000 0.305 16 G C -0.054 174.803 174.900 -0.073 0.000 1.190 16 G CA 0.437 45.514 45.100 -0.039 0.000 0.933 16 G HN 0.662 nan 8.290 nan 0.000 0.503 17 S N -0.229 115.420 115.700 -0.085 0.000 2.525 17 S HA 0.687 5.157 4.470 0.000 0.000 0.290 17 S C -0.748 173.766 174.600 -0.143 0.000 1.152 17 S CA -0.518 57.608 58.200 -0.123 0.000 1.072 17 S CB 1.032 64.169 63.200 -0.105 0.000 1.027 17 S HN 0.442 nan 8.310 nan 0.000 0.500 18 L N 3.622 124.722 121.223 -0.205 0.000 2.565 18 L HA 0.505 4.845 4.340 0.000 0.000 0.261 18 L C -1.305 175.399 176.870 -0.276 0.000 0.932 18 L CA -0.362 54.349 54.840 -0.216 0.000 0.878 18 L CB 1.900 43.820 42.059 -0.231 0.000 1.333 18 L HN 0.755 nan 8.230 nan 0.000 0.409 19 R N 5.751 126.123 120.500 -0.212 0.000 2.476 19 R HA 0.661 5.001 4.340 0.000 0.000 0.305 19 R C -1.949 174.263 176.300 -0.146 0.000 0.965 19 R CA -0.637 55.340 56.100 -0.206 0.000 0.867 19 R CB 1.524 31.739 30.300 -0.142 0.000 1.176 19 R HN 0.645 nan 8.270 nan 0.000 0.447 20 L N 2.365 123.463 121.223 -0.208 0.000 2.343 20 L HA 0.483 4.823 4.340 0.000 0.000 0.275 20 L C 0.011 176.942 176.870 0.101 0.000 1.056 20 L CA -0.863 53.925 54.840 -0.086 0.000 0.804 20 L CB 1.893 43.849 42.059 -0.171 0.000 1.203 20 L HN 0.619 nan 8.230 nan 0.000 0.440 21 S N 0.259 116.059 115.700 0.167 0.000 2.503 21 S HA 0.441 4.911 4.470 0.000 0.000 0.301 21 S C -0.958 173.718 174.600 0.127 0.000 1.087 21 S CA -0.593 57.670 58.200 0.105 0.000 1.042 21 S CB 1.801 65.033 63.200 0.053 0.000 1.043 21 S HN 0.691 nan 8.310 nan 0.000 0.489 22 c N 3.662 122.260 118.600 -0.003 0.000 2.386 22 c HA 0.770 5.340 4.570 0.000 0.000 0.318 22 c C 0.273 174.289 174.090 -0.124 0.000 1.128 22 c CA -0.507 55.795 56.329 -0.043 0.000 1.438 22 c CB -1.481 40.943 42.510 -0.143 0.000 1.987 22 c HN 0.960 nan 8.230 nan 0.000 0.426 23 A N 4.577 127.349 122.820 -0.080 0.000 2.301 23 A HA 0.794 5.114 4.320 0.000 0.000 0.298 23 A C 0.276 177.828 177.584 -0.053 0.000 1.185 23 A CA 0.081 52.066 52.037 -0.086 0.000 0.830 23 A CB 0.618 19.586 19.000 -0.053 0.000 1.112 23 A HN 1.556 nan 8.150 nan 0.000 0.508 24 A N 2.181 124.942 122.820 -0.098 0.000 2.306 24 A HA 0.820 5.140 4.320 0.000 0.000 0.330 24 A C 0.152 177.684 177.584 -0.086 0.000 1.146 24 A CA -0.340 51.647 52.037 -0.085 0.000 0.827 24 A CB 0.829 19.611 19.000 -0.363 0.000 1.178 24 A HN 1.275 nan 8.150 nan 0.000 0.490 25 S N -0.561 115.154 115.700 0.025 0.000 2.569 25 S HA 0.683 5.153 4.470 0.000 0.000 0.280 25 S C 0.533 175.202 174.600 0.114 0.000 1.111 25 S CA -0.130 58.079 58.200 0.015 0.000 0.887 25 S CB 1.538 64.744 63.200 0.011 0.000 1.095 25 S HN 2.449 nan 8.310 nan 0.000 0.476 26 G N 0.633 109.469 108.800 0.060 0.000 2.153 26 G HA2 -0.189 3.771 3.960 0.000 0.000 0.252 26 G HA3 -0.189 3.771 3.960 0.000 0.000 0.252 26 G C -0.222 174.806 174.900 0.213 0.000 0.994 26 G CA 1.073 46.225 45.100 0.087 0.000 0.698 26 G HN 1.691 nan 8.290 nan 0.000 0.521 27 F N -2.406 117.501 119.950 -0.072 0.000 2.926 27 F HA 0.714 5.241 4.527 0.000 0.000 0.321 27 F C -0.551 175.229 175.800 -0.035 0.000 1.168 27 F CA -0.945 57.023 58.000 -0.054 0.000 0.890 27 F CB 0.491 39.455 39.000 -0.060 0.000 1.357 27 F HN 0.381 nan 8.300 nan 0.000 0.468 28 T N 1.042 115.428 114.554 -0.280 0.000 2.779 28 T HA 0.467 4.817 4.350 0.000 0.000 0.280 28 T C 1.020 175.512 174.700 -0.346 0.000 0.987 28 T CA -0.029 61.860 62.100 -0.352 0.000 0.966 28 T CB 1.333 70.130 68.868 -0.118 0.000 0.933 28 T HN 0.955 nan 8.240 nan 0.000 0.442 29 I N 0.791 121.108 120.570 -0.421 0.000 2.756 29 I HA -0.066 4.104 4.170 0.000 0.000 0.262 29 I C 1.983 178.098 176.117 -0.003 0.000 1.225 29 I CA 0.917 62.115 61.300 -0.170 0.000 1.472 29 I CB -0.486 37.416 38.000 -0.164 0.000 1.094 29 I HN 0.594 nan 8.210 nan 0.000 0.454 30 N N 2.973 121.654 118.700 -0.033 0.000 2.333 30 N HA -0.040 4.700 4.740 0.000 0.000 0.178 30 N C 1.696 177.238 175.510 0.054 0.000 1.018 30 N CA 1.449 54.495 53.050 -0.007 0.000 0.882 30 N CB -0.615 37.873 38.487 0.000 0.000 0.984 30 N HN 0.446 nan 8.380 nan 0.000 0.434 31 A N -0.035 122.837 122.820 0.087 0.000 2.248 31 A HA 0.149 4.469 4.320 0.000 0.000 0.210 31 A C 1.052 178.860 177.584 0.374 0.000 1.174 31 A CA 0.720 52.851 52.037 0.158 0.000 0.750 31 A CB -0.519 18.541 19.000 0.100 0.000 0.780 31 A HN 0.704 nan 8.150 nan 0.000 0.478 32 S N -3.058 112.891 115.700 0.415 0.000 2.843 32 S HA 0.664 5.134 4.470 0.000 0.000 0.301 32 S C -1.585 173.402 174.600 0.645 0.000 1.206 32 S CA -0.916 57.636 58.200 0.586 0.000 0.875 32 S CB 0.456 63.963 63.200 0.512 0.000 1.248 32 S HN 0.338 nan 8.310 nan 0.000 0.555 33 W N 0.424 122.076 121.300 0.587 0.000 2.702 33 W HA 0.707 5.367 4.660 -0.000 0.000 0.331 33 W C -0.842 175.929 176.519 0.421 0.000 1.049 33 W CA -0.771 56.897 57.345 0.537 0.000 1.230 33 W CB 1.404 31.226 29.460 0.604 0.000 1.408 33 W HN 0.475 nan 8.180 nan 0.000 0.492 34 I N 3.706 124.561 120.570 0.474 0.000 2.377 34 I HA 0.253 4.423 4.170 0.000 0.000 0.293 34 I C -0.188 176.072 176.117 0.238 0.000 0.987 34 I CA -1.144 60.323 61.300 0.279 0.000 1.185 34 I CB 0.701 38.752 38.000 0.084 0.000 1.341 34 I HN 0.431 nan 8.210 nan 0.000 0.455 35 H N 4.152 123.179 119.070 -0.071 0.000 2.616 35 H HA 0.519 5.075 4.556 0.000 0.000 0.353 35 H C -1.214 173.954 175.328 -0.267 0.000 1.170 35 H CA -0.361 55.654 56.048 -0.055 0.000 1.212 35 H CB 1.345 31.142 29.762 0.059 0.000 1.653 35 H HN 0.442 nan 8.280 nan 0.000 0.537 36 W N 0.860 122.159 121.300 -0.002 0.000 2.632 36 W HA 0.618 5.278 4.660 0.000 0.000 0.328 36 W C -1.049 175.508 176.519 0.064 0.000 1.044 36 W CA -0.589 56.794 57.345 0.063 0.000 1.225 36 W CB 1.538 31.040 29.460 0.070 0.000 1.396 36 W HN 0.193 nan 8.180 nan 0.000 0.499 37 V N 4.449 124.641 119.914 0.463 0.000 2.623 37 V HA 0.525 4.645 4.120 0.000 0.000 0.304 37 V C -0.135 176.208 176.094 0.415 0.000 1.054 37 V CA -1.291 61.272 62.300 0.438 0.000 0.882 37 V CB 1.563 33.719 31.823 0.557 0.000 1.002 37 V HN 0.573 nan 8.190 nan 0.000 0.424 38 R N 3.656 124.266 120.500 0.183 0.000 2.720 38 R HA 0.783 5.123 4.340 0.000 0.000 0.272 38 R C -0.883 175.438 176.300 0.036 0.000 0.991 38 R CA -0.889 55.139 56.100 -0.120 0.000 1.010 38 R CB 2.139 32.101 30.300 -0.564 0.000 1.141 38 R HN 0.670 nan 8.270 nan 0.000 0.494 39 Q N 1.278 121.065 119.800 -0.023 0.000 2.337 39 Q HA 0.398 4.738 4.340 0.000 0.000 0.260 39 Q C -1.400 174.600 176.000 0.000 0.000 0.982 39 Q CA -0.442 55.396 55.803 0.059 0.000 0.734 39 Q CB 2.057 30.910 28.738 0.191 0.000 1.272 39 Q HN 0.845 nan 8.270 nan 0.000 0.461 40 A N 4.805 127.628 122.820 0.005 0.000 2.477 40 A HA 0.444 4.764 4.320 0.000 0.000 0.246 40 A C -2.324 175.285 177.584 0.042 0.000 1.078 40 A CA -0.988 51.062 52.037 0.022 0.000 0.770 40 A CB -0.111 18.909 19.000 0.034 0.000 1.011 40 A HN 0.538 nan 8.150 nan 0.000 0.494 41 P HA 0.321 nan 4.420 nan 0.000 0.271 41 P C 1.037 178.373 177.300 0.060 0.000 1.233 41 P CA 1.500 64.634 63.100 0.057 0.000 0.764 41 P CB 0.826 32.564 31.700 0.064 0.000 0.825 42 G N 2.007 110.841 108.800 0.057 0.000 2.317 42 G HA2 -0.256 3.704 3.960 0.000 0.000 0.227 42 G HA3 -0.256 3.704 3.960 0.000 0.000 0.227 42 G C 0.450 175.377 174.900 0.045 0.000 1.042 42 G CA 0.403 45.534 45.100 0.052 0.000 0.623 42 G HN 0.704 nan 8.290 nan 0.000 0.509 43 K N 1.416 121.844 120.400 0.047 0.000 2.318 43 K HA 0.668 4.988 4.320 0.000 0.000 0.243 43 K C 1.224 177.852 176.600 0.046 0.000 1.047 43 K CA 0.591 56.904 56.287 0.044 0.000 0.937 43 K CB 0.308 32.835 32.500 0.045 0.000 1.225 43 K HN 0.605 nan 8.250 nan 0.000 0.506 44 G N -0.255 108.573 108.800 0.047 0.000 2.828 44 G HA2 0.457 4.417 3.960 0.000 0.000 0.244 44 G HA3 0.457 4.417 3.960 0.000 0.000 0.244 44 G C -0.966 173.976 174.900 0.071 0.000 1.365 44 G CA -0.972 44.157 45.100 0.049 0.000 1.041 44 G HN 0.480 nan 8.290 nan 0.000 0.560 45 L N 0.411 121.682 121.223 0.080 0.000 2.305 45 L HA 0.439 4.779 4.340 0.000 0.000 0.281 45 L C 0.227 177.189 176.870 0.154 0.000 1.085 45 L CA -0.232 54.685 54.840 0.129 0.000 0.813 45 L CB 1.286 43.425 42.059 0.133 0.000 1.157 45 L HN 0.644 nan 8.230 nan 0.000 0.436 46 E N 2.825 123.133 120.200 0.180 0.000 2.234 46 E HA 0.184 4.534 4.350 0.000 0.000 0.266 46 E C -1.544 175.231 176.600 0.291 0.000 0.877 46 E CA -0.857 55.666 56.400 0.204 0.000 0.758 46 E CB 1.323 31.104 29.700 0.135 0.000 1.170 46 E HN 0.487 nan 8.360 nan 0.000 0.415 47 W N 5.434 126.813 121.300 0.132 0.000 2.238 47 W HA 0.237 4.897 4.660 -0.000 0.000 0.321 47 W C -0.123 176.488 176.519 0.153 0.000 1.293 47 W CA -0.171 57.268 57.345 0.156 0.000 1.204 47 W CB 1.155 30.688 29.460 0.122 0.000 1.167 47 W HN 0.454 nan 8.180 nan 0.000 0.553 48 V N 4.880 124.593 119.914 -0.336 0.000 2.690 48 V HA 0.556 4.676 4.120 0.000 0.000 0.240 48 V C 1.054 176.666 176.094 -0.803 0.000 1.078 48 V CA 0.916 63.037 62.300 -0.298 0.000 1.102 48 V CB -0.829 31.024 31.823 0.050 0.000 0.800 48 V HN 0.857 nan 8.190 nan 0.000 0.479 49 G N -1.217 106.739 108.800 -1.406 0.000 2.321 49 G HA2 0.701 4.661 3.960 0.000 0.000 0.296 49 G HA3 0.701 4.661 3.960 0.000 0.000 0.296 49 G C -1.817 172.596 174.900 -0.811 0.000 1.287 49 G CA 0.189 44.443 45.100 -1.410 0.000 0.846 49 G HN 0.875 nan 8.290 nan 0.000 0.508 50 A N -1.053 121.470 122.820 -0.496 0.000 2.606 50 A HA 0.861 5.181 4.320 0.000 0.000 0.293 50 A C -1.616 175.884 177.584 -0.140 0.000 1.082 50 A CA -0.253 51.611 52.037 -0.288 0.000 0.685 50 A CB 1.666 20.384 19.000 -0.471 0.000 1.284 50 A HN 1.980 nan 8.150 nan 0.000 0.408 51 I N -0.096 120.491 120.570 0.028 0.000 2.647 51 I HA 0.560 4.730 4.170 0.000 0.000 0.295 51 I C -1.648 174.458 176.117 -0.019 0.000 1.078 51 I CA -0.789 60.522 61.300 0.019 0.000 1.048 51 I CB 1.914 39.938 38.000 0.039 0.000 1.239 51 I HN 0.754 nan 8.210 nan 0.000 0.421 52 Y N 8.860 128.898 120.300 -0.436 0.000 2.717 52 Y HA 0.446 4.996 4.550 0.000 0.000 0.329 52 Y C -2.068 173.659 175.900 -0.288 0.000 1.017 52 Y CA -2.303 55.313 58.100 -0.807 0.000 1.275 52 Y CB 0.974 38.699 38.460 -1.226 0.000 1.109 52 Y HN 0.499 nan 8.280 nan 0.000 0.511 53 P HA -0.233 nan 4.420 nan 0.000 0.218 53 P C 1.155 178.296 177.300 -0.266 0.000 1.149 53 P CA 1.286 64.275 63.100 -0.186 0.000 0.817 53 P CB -0.077 31.575 31.700 -0.080 0.000 0.785 54 Y N 0.549 120.496 120.300 -0.588 0.000 2.207 54 Y HA -0.205 4.345 4.550 0.000 0.000 0.287 54 Y C 2.469 178.110 175.900 -0.432 0.000 1.156 54 Y CA 2.106 59.896 58.100 -0.517 0.000 1.182 54 Y CB -0.810 37.276 38.460 -0.624 0.000 0.979 54 Y HN -0.040 nan 8.280 nan 0.000 0.521 55 S N -0.771 114.494 115.700 -0.726 0.000 2.427 55 S HA 0.198 4.668 4.470 0.000 0.000 0.224 55 S C 1.635 176.103 174.600 -0.219 0.000 1.047 55 S CA 0.932 58.870 58.200 -0.436 0.000 0.953 55 S CB -0.622 62.528 63.200 -0.083 0.000 0.824 55 S HN 1.081 nan 8.310 nan 0.000 0.502 56 G N 0.188 108.891 108.800 -0.162 0.000 2.130 56 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 56 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 56 G C -0.179 174.742 174.900 0.034 0.000 0.999 56 G CA 0.152 45.216 45.100 -0.060 0.000 0.686 56 G HN 0.714 nan 8.290 nan 0.000 0.515 57 Y N 1.301 121.571 120.300 -0.051 0.000 2.497 57 Y HA 0.566 5.116 4.550 0.000 0.000 0.334 57 Y C 0.726 176.620 175.900 -0.011 0.000 1.199 57 Y CA 0.889 58.997 58.100 0.013 0.000 1.425 57 Y CB 1.179 39.691 38.460 0.087 0.000 1.291 57 Y HN 0.210 nan 8.280 nan 0.000 0.562 58 T N 5.509 119.648 114.554 -0.692 0.000 2.930 58 T HA 0.474 4.824 4.350 0.000 0.000 0.290 58 T C -1.583 172.522 174.700 -0.992 0.000 1.052 58 T CA -0.810 60.886 62.100 -0.674 0.000 1.017 58 T CB 0.710 69.386 68.868 -0.320 0.000 1.137 58 T HN 0.784 nan 8.240 nan 0.000 0.511 59 N N 1.711 119.857 118.700 -0.923 0.000 2.864 59 N HA 0.207 4.947 4.740 0.000 0.000 0.247 59 N C -2.182 172.939 175.510 -0.649 0.000 1.071 59 N CA -0.237 52.474 53.050 -0.565 0.000 1.056 59 N CB 1.267 39.644 38.487 -0.184 0.000 1.661 59 N HN 0.571 nan 8.380 nan 0.000 0.570 60 Y N 0.392 120.672 120.300 -0.033 0.000 2.570 60 Y HA 0.702 5.252 4.550 0.000 0.000 0.345 60 Y C 0.568 176.485 175.900 0.028 0.000 1.014 60 Y CA -0.875 57.150 58.100 -0.126 0.000 1.063 60 Y CB 1.522 39.909 38.460 -0.122 0.000 1.272 60 Y HN 0.501 nan 8.280 nan 0.000 0.477 61 A N 0.791 123.686 122.820 0.125 0.000 2.371 61 A HA 0.199 4.519 4.320 0.000 0.000 0.257 61 A C 0.623 178.269 177.584 0.104 0.000 1.089 61 A CA -0.329 51.837 52.037 0.215 0.000 0.794 61 A CB 0.188 19.309 19.000 0.202 0.000 1.029 61 A HN 0.905 nan 8.150 nan 0.000 0.488 62 D N 1.017 121.480 120.400 0.105 0.000 2.123 62 D HA -0.153 4.487 4.640 0.000 0.000 0.196 62 D C 2.260 178.553 176.300 -0.012 0.000 0.992 62 D CA 2.232 56.261 54.000 0.049 0.000 0.833 62 D CB -0.129 40.704 40.800 0.055 0.000 0.954 62 D HN 0.656 nan 8.370 nan 0.000 0.455 63 S N -0.963 114.723 115.700 -0.022 0.000 2.595 63 S HA -0.045 4.425 4.470 0.000 0.000 0.235 63 S C 1.639 176.134 174.600 -0.176 0.000 0.974 63 S CA 0.382 58.541 58.200 -0.068 0.000 0.942 63 S CB 0.303 63.478 63.200 -0.042 0.000 0.766 63 S HN 0.100 nan 8.310 nan 0.000 0.536 64 V N -0.222 119.555 119.914 -0.227 0.000 3.480 64 V HA 0.312 4.432 4.120 0.000 0.000 0.263 64 V C 0.622 176.485 176.094 -0.385 0.000 1.442 64 V CA -0.330 61.689 62.300 -0.469 0.000 1.053 64 V CB 0.229 31.669 31.823 -0.639 0.000 0.846 64 V HN 0.389 nan 8.190 nan 0.000 0.440 65 K N 1.060 121.330 120.400 -0.216 0.000 2.569 65 K HA 0.121 4.441 4.320 0.000 0.000 0.280 65 K C 1.201 177.645 176.600 -0.260 0.000 0.984 65 K CA 1.454 57.608 56.287 -0.221 0.000 1.064 65 K CB 0.025 32.489 32.500 -0.061 0.000 0.866 65 K HN 0.531 nan 8.250 nan 0.000 0.492 66 G N 3.176 111.762 108.800 -0.357 0.000 2.175 66 G HA2 -0.324 3.636 3.960 0.000 0.000 0.265 66 G HA3 -0.324 3.636 3.960 0.000 0.000 0.265 66 G C 0.746 175.549 174.900 -0.163 0.000 0.979 66 G CA 0.826 45.788 45.100 -0.230 0.000 0.663 66 G HN 0.744 nan 8.290 nan 0.000 0.533 67 R N -1.788 118.620 120.500 -0.154 0.000 2.243 67 R HA 0.337 4.677 4.340 0.000 0.000 0.193 67 R C 0.358 176.776 176.300 0.197 0.000 0.933 67 R CA 0.162 56.280 56.100 0.030 0.000 1.105 67 R CB 0.304 30.657 30.300 0.088 0.000 1.169 67 R HN 0.244 nan 8.270 nan 0.000 0.599 68 F N 1.162 120.926 119.950 -0.309 0.000 2.399 68 F HA 0.404 4.931 4.527 0.000 0.000 0.328 68 F C 0.242 175.817 175.800 -0.375 0.000 1.084 68 F CA -0.790 57.034 58.000 -0.293 0.000 1.053 68 F CB 1.609 40.475 39.000 -0.224 0.000 1.209 68 F HN -0.250 nan 8.300 nan 0.000 0.502 69 T N 3.391 117.932 114.554 -0.022 0.000 3.011 69 T HA 0.534 4.884 4.350 0.000 0.000 0.303 69 T C -0.502 174.264 174.700 0.109 0.000 0.997 69 T CA -0.394 61.740 62.100 0.057 0.000 1.007 69 T CB 1.167 70.019 68.868 -0.027 0.000 1.017 69 T HN 0.251 nan 8.240 nan 0.000 0.443 70 I N 3.545 124.267 120.570 0.253 0.000 2.297 70 I HA 0.385 4.555 4.170 0.000 0.000 0.291 70 I C 0.498 176.694 176.117 0.132 0.000 1.033 70 I CA -0.230 61.156 61.300 0.144 0.000 1.253 70 I CB 0.933 39.008 38.000 0.125 0.000 1.396 70 I HN 0.623 nan 8.210 nan 0.000 0.476 71 S N 4.801 120.599 115.700 0.163 0.000 2.648 71 S HA 0.955 5.425 4.470 0.000 0.000 0.305 71 S C -0.475 174.289 174.600 0.273 0.000 1.094 71 S CA -0.881 57.415 58.200 0.160 0.000 0.983 71 S CB 2.428 65.679 63.200 0.085 0.000 1.101 71 S HN 0.704 nan 8.310 nan 0.000 0.514 72 A N 0.388 123.333 122.820 0.208 0.000 2.572 72 A HA 0.725 5.045 4.320 0.000 0.000 0.295 72 A C -1.748 175.936 177.584 0.166 0.000 1.072 72 A CA -0.581 51.578 52.037 0.203 0.000 0.691 72 A CB 1.715 20.768 19.000 0.087 0.000 1.291 72 A HN 0.722 nan 8.150 nan 0.000 0.404 73 D N 1.354 121.858 120.400 0.174 0.000 2.443 73 D HA 0.305 4.945 4.640 0.000 0.000 0.281 73 D C 1.008 177.335 176.300 0.045 0.000 1.210 73 D CA 0.098 54.176 54.000 0.131 0.000 0.875 73 D CB 0.588 41.539 40.800 0.251 0.000 1.125 73 D HN 0.357 nan 8.370 nan 0.000 0.503 74 T N -0.190 114.367 114.554 0.005 0.000 2.714 74 T HA -0.256 4.094 4.350 0.000 0.000 0.268 74 T C 1.897 176.581 174.700 -0.028 0.000 1.036 74 T CA 2.006 64.090 62.100 -0.026 0.000 1.148 74 T CB -0.014 68.838 68.868 -0.028 0.000 0.856 74 T HN 0.418 nan 8.240 nan 0.000 0.462 75 S N 0.529 116.223 115.700 -0.010 0.000 2.353 75 S HA -0.174 4.296 4.470 0.000 0.000 0.222 75 S C 1.939 176.532 174.600 -0.012 0.000 1.035 75 S CA 1.560 59.754 58.200 -0.009 0.000 1.025 75 S CB -0.182 63.019 63.200 0.001 0.000 0.902 75 S HN 0.296 nan 8.310 nan 0.000 0.440 76 K N 1.455 121.858 120.400 0.005 0.000 2.418 76 K HA 0.240 4.560 4.320 0.000 0.000 0.195 76 K C 0.793 177.366 176.600 -0.045 0.000 1.035 76 K CA 0.276 56.564 56.287 0.003 0.000 1.003 76 K CB -0.469 32.067 32.500 0.061 0.000 0.793 76 K HN 0.612 nan 8.250 nan 0.000 0.494 77 N N 0.574 119.231 118.700 -0.072 0.000 2.735 77 N HA -0.174 4.566 4.740 0.000 0.000 0.248 77 N C -1.305 174.108 175.510 -0.162 0.000 1.083 77 N CA 0.770 53.737 53.050 -0.139 0.000 0.703 77 N CB -0.603 37.779 38.487 -0.176 0.000 1.005 77 N HN 0.114 nan 8.380 nan 0.000 0.550 78 T N -0.006 114.459 114.554 -0.148 0.000 2.863 78 T HA 0.724 5.074 4.350 0.000 0.000 0.285 78 T C -0.060 174.449 174.700 -0.318 0.000 1.009 78 T CA -0.184 61.751 62.100 -0.275 0.000 0.989 78 T CB 2.132 70.765 68.868 -0.392 0.000 1.004 78 T HN 0.352 nan 8.240 nan 0.000 0.455 79 A N 2.056 124.687 122.820 -0.315 0.000 2.288 79 A HA 0.909 5.229 4.320 0.000 0.000 0.328 79 A C -1.632 175.786 177.584 -0.275 0.000 1.123 79 A CA -0.765 51.189 52.037 -0.139 0.000 0.861 79 A CB 0.818 19.859 19.000 0.068 0.000 1.272 79 A HN 0.833 nan 8.150 nan 0.000 0.490 80 Y N -0.786 119.676 120.300 0.270 0.000 2.470 80 Y HA 0.510 5.060 4.550 0.000 0.000 0.341 80 Y C -0.638 175.277 175.900 0.024 0.000 1.021 80 Y CA -0.735 57.470 58.100 0.174 0.000 1.025 80 Y CB 2.023 40.504 38.460 0.034 0.000 1.266 80 Y HN 0.582 nan 8.280 nan 0.000 0.448 81 L N 3.584 124.667 121.223 -0.233 0.000 2.287 81 L HA 0.564 4.904 4.340 0.000 0.000 0.287 81 L C -0.728 175.870 176.870 -0.453 0.000 1.022 81 L CA -0.705 53.724 54.840 -0.685 0.000 0.814 81 L CB 1.386 42.420 42.059 -1.708 0.000 1.217 81 L HN 0.705 nan 8.230 nan 0.000 0.420 82 Q N 5.213 124.815 119.800 -0.330 0.000 2.400 82 Q HA 0.560 4.901 4.340 0.000 0.000 0.255 82 Q C -1.459 174.288 176.000 -0.422 0.000 1.008 82 Q CA -0.011 55.610 55.803 -0.303 0.000 0.841 82 Q CB 1.058 29.687 28.738 -0.182 0.000 1.220 82 Q HN 0.740 nan 8.270 nan 0.000 0.474 83 M N 3.450 122.707 119.600 -0.571 0.000 2.238 83 M HA 0.491 4.971 4.480 0.000 0.000 0.350 83 M C -0.490 175.567 176.300 -0.405 0.000 1.138 83 M CA -0.205 54.620 55.300 -0.792 0.000 1.040 83 M CB 1.434 33.339 32.600 -1.159 0.000 1.639 83 M HN 0.498 nan 8.290 nan 0.000 0.451 84 N N 0.446 119.002 118.700 -0.239 0.000 2.312 84 N HA 0.302 5.042 4.740 0.000 0.000 0.296 84 N C -0.679 174.823 175.510 -0.013 0.000 1.193 84 N CA -0.506 52.480 53.050 -0.105 0.000 0.773 84 N CB 1.976 40.420 38.487 -0.073 0.000 1.435 84 N HN 0.712 nan 8.380 nan 0.000 0.484 85 S N 0.377 116.070 115.700 -0.012 0.000 3.628 85 S HA -0.162 4.308 4.470 0.000 0.000 0.373 85 S C 0.004 174.642 174.600 0.063 0.000 0.968 85 S CA 0.006 58.219 58.200 0.021 0.000 1.215 85 S CB -1.392 61.821 63.200 0.023 0.000 0.912 85 S HN 0.375 nan 8.310 nan 0.000 0.495 86 L N 1.098 122.347 121.223 0.044 0.000 2.464 86 L HA 0.531 4.871 4.340 0.000 0.000 0.264 86 L C 1.127 178.047 176.870 0.083 0.000 1.199 86 L CA 0.087 54.979 54.840 0.086 0.000 0.818 86 L CB 0.565 42.639 42.059 0.024 0.000 1.102 86 L HN 0.385 nan 8.230 nan 0.000 0.473 87 R N -0.241 120.325 120.500 0.110 0.000 2.885 87 R HA 0.530 4.870 4.340 0.000 0.000 0.260 87 R C 0.472 176.830 176.300 0.097 0.000 1.107 87 R CA -0.321 55.831 56.100 0.086 0.000 0.978 87 R CB 1.261 31.604 30.300 0.072 0.000 1.227 87 R HN 0.639 nan 8.270 nan 0.000 0.473 88 A N 0.809 123.678 122.820 0.082 0.000 1.969 88 A HA -0.145 4.175 4.320 0.000 0.000 0.218 88 A C 1.622 179.261 177.584 0.092 0.000 1.169 88 A CA 1.622 53.711 52.037 0.087 0.000 0.635 88 A CB -0.450 18.595 19.000 0.074 0.000 0.810 88 A HN 0.789 nan 8.150 nan 0.000 0.445 89 E N 0.026 120.276 120.200 0.084 0.000 2.347 89 E HA -0.189 4.161 4.350 0.000 0.000 0.196 89 E C 0.274 176.940 176.600 0.111 0.000 1.008 89 E CA 1.184 57.632 56.400 0.080 0.000 0.852 89 E CB -0.444 29.291 29.700 0.057 0.000 0.783 89 E HN 0.485 nan 8.360 nan 0.000 0.505 90 D N 1.491 121.986 120.400 0.158 0.000 2.312 90 D HA -0.032 4.608 4.640 0.000 0.000 0.211 90 D C 0.061 176.526 176.300 0.275 0.000 0.964 90 D CA 0.634 54.796 54.000 0.270 0.000 0.877 90 D CB -0.171 40.832 40.800 0.338 0.000 0.924 90 D HN 0.080 nan 8.370 nan 0.000 0.515 91 T N 1.622 116.282 114.554 0.176 0.000 2.751 91 T HA 0.374 4.724 4.350 0.000 0.000 0.279 91 T C 0.160 174.931 174.700 0.118 0.000 0.941 91 T CA 0.040 62.230 62.100 0.150 0.000 1.192 91 T CB 0.232 69.166 68.868 0.109 0.000 0.883 91 T HN 0.093 nan 8.240 nan 0.000 0.534 92 A N 3.324 126.230 122.820 0.143 0.000 2.608 92 A HA 0.653 4.973 4.320 0.000 0.000 0.292 92 A C -0.618 176.956 177.584 -0.017 0.000 1.066 92 A CA -0.890 51.131 52.037 -0.026 0.000 0.676 92 A CB 1.067 19.902 19.000 -0.275 0.000 1.277 92 A HN 0.521 nan 8.150 nan 0.000 0.413 93 V N 0.907 120.766 119.914 -0.093 0.000 2.614 93 V HA 0.343 4.463 4.120 0.000 0.000 0.291 93 V C -0.826 175.098 176.094 -0.283 0.000 1.049 93 V CA 0.184 62.410 62.300 -0.123 0.000 1.038 93 V CB 0.138 31.868 31.823 -0.156 0.000 0.980 93 V HN 0.657 nan 8.190 nan 0.000 0.481 94 Y N 3.352 123.529 120.300 -0.204 0.000 2.341 94 Y HA 0.612 5.162 4.550 0.000 0.000 0.338 94 Y C -0.388 175.421 175.900 -0.151 0.000 0.965 94 Y CA -0.703 57.383 58.100 -0.024 0.000 1.108 94 Y CB 1.484 40.029 38.460 0.143 0.000 1.180 94 Y HN 0.536 nan 8.280 nan 0.000 0.458 95 Y N 1.970 122.552 120.300 0.468 0.000 2.360 95 Y HA 0.505 5.055 4.550 0.000 0.000 0.337 95 Y C 0.370 176.389 175.900 0.198 0.000 1.039 95 Y CA -1.312 57.017 58.100 0.382 0.000 1.109 95 Y CB 1.135 39.924 38.460 0.548 0.000 1.201 95 Y HN 0.725 nan 8.280 nan 0.000 0.458 96 c N 1.224 119.761 118.600 -0.105 0.000 2.364 96 c HA 1.001 5.571 4.570 0.000 0.000 0.356 96 c C 0.070 173.971 174.090 -0.315 0.000 1.201 96 c CA -0.467 55.427 56.329 -0.725 0.000 2.227 96 c CB 0.072 41.713 42.510 -1.448 0.000 2.387 96 c HN 1.033 nan 8.230 nan 0.000 0.546 97 A N 2.661 125.221 122.820 -0.434 0.000 2.566 97 A HA 0.951 5.271 4.320 0.000 0.000 0.292 97 A C -0.716 176.707 177.584 -0.267 0.000 1.112 97 A CA -0.901 50.817 52.037 -0.531 0.000 0.707 97 A CB 1.356 19.530 19.000 -1.376 0.000 1.302 97 A HN 1.251 nan 8.150 nan 0.000 0.409 98 R N -0.289 120.097 120.500 -0.189 0.000 2.494 98 R HA 0.611 4.951 4.340 0.000 0.000 0.305 98 R C -1.473 174.857 176.300 0.050 0.000 0.959 98 R CA -0.317 55.798 56.100 0.026 0.000 0.864 98 R CB 1.010 31.338 30.300 0.047 0.000 1.159 98 R HN 0.831 nan 8.270 nan 0.000 0.446 99 W N 3.927 125.256 121.300 0.049 0.000 2.391 99 W HA 0.718 5.378 4.660 0.000 0.000 0.311 99 W C -0.870 175.753 176.519 0.172 0.000 1.087 99 W CA -0.328 57.062 57.345 0.075 0.000 1.209 99 W CB 1.755 31.300 29.460 0.142 0.000 1.273 99 W HN 0.933 nan 8.180 nan 0.000 0.482 100 G N 3.579 111.775 108.800 -1.007 0.000 2.612 100 G HA2 0.176 4.136 3.960 0.000 0.000 0.298 100 G HA3 0.176 4.136 3.960 0.000 0.000 0.298 100 G C 0.025 174.297 174.900 -1.048 0.000 1.336 100 G CA -0.734 43.834 45.100 -0.886 0.000 0.953 100 G HN 0.734 nan 8.290 nan 0.000 0.482 101 H N 0.917 119.512 119.070 -0.792 0.000 2.550 101 H HA -0.182 4.374 4.556 0.000 0.000 0.292 101 H C 2.481 177.676 175.328 -0.223 0.000 1.072 101 H CA 1.283 57.057 56.048 -0.456 0.000 1.217 101 H CB 0.156 29.794 29.762 -0.206 0.000 1.355 101 H HN 0.483 nan 8.280 nan 0.000 0.586 102 S N 0.663 116.287 115.700 -0.127 0.000 2.368 102 S HA -0.123 4.347 4.470 0.000 0.000 0.225 102 S C 1.558 176.142 174.600 -0.027 0.000 1.030 102 S CA 1.293 59.458 58.200 -0.059 0.000 0.999 102 S CB -0.382 62.783 63.200 -0.060 0.000 0.844 102 S HN 0.504 nan 8.310 nan 0.000 0.459 103 T N 0.727 115.263 114.554 -0.031 0.000 2.952 103 T HA 0.625 4.975 4.350 0.000 0.000 0.286 103 T C -0.031 174.867 174.700 0.330 0.000 1.024 103 T CA -0.477 61.688 62.100 0.109 0.000 1.029 103 T CB 1.573 70.522 68.868 0.135 0.000 1.094 103 T HN 0.342 nan 8.240 nan 0.000 0.515 104 S N 0.903 116.729 115.700 0.210 0.000 2.576 104 S HA 0.387 4.857 4.470 0.000 0.000 0.276 104 S C -2.652 171.890 174.600 -0.097 0.000 1.339 104 S CA -1.042 57.212 58.200 0.091 0.000 1.039 104 S CB -0.420 62.742 63.200 -0.062 0.000 0.902 104 S HN 0.587 nan 8.310 nan 0.000 0.516 105 P HA -0.069 nan 4.420 nan 0.000 0.263 105 P C -0.166 176.383 177.300 -1.251 0.000 1.168 105 P CA 0.483 62.502 63.100 -1.801 0.000 0.759 105 P CB -0.230 30.226 31.700 -2.073 0.000 0.782 106 W N 0.076 120.753 121.300 -1.039 0.000 3.962 106 W HA -0.278 4.382 4.660 0.000 0.000 0.305 106 W C 0.163 176.491 176.519 -0.319 0.000 1.121 106 W CA -0.297 56.681 57.345 -0.612 0.000 0.707 106 W CB -2.249 26.931 29.460 -0.466 0.000 2.160 106 W HN 0.397 nan 8.180 nan 0.000 1.520 107 A N 1.286 124.115 122.820 0.015 0.000 2.805 107 A HA 0.533 4.853 4.320 0.000 0.000 0.301 107 A C 0.367 178.070 177.584 0.199 0.000 1.557 107 A CA -0.174 51.931 52.037 0.113 0.000 1.254 107 A CB -0.431 18.629 19.000 0.100 0.000 1.114 107 A HN 0.264 nan 8.150 nan 0.000 0.553 108 M N 2.585 122.234 119.600 0.083 0.000 2.220 108 M HA 0.133 4.613 4.480 0.000 0.000 0.343 108 M C 0.425 176.743 176.300 0.030 0.000 1.470 108 M CA -0.326 54.944 55.300 -0.050 0.000 1.161 108 M CB 0.500 32.839 32.600 -0.434 0.000 1.737 108 M HN 0.712 nan 8.290 nan 0.000 0.464 109 D N 1.760 122.135 120.400 -0.042 0.000 2.301 109 D HA -0.045 4.595 4.640 0.000 0.000 0.206 109 D C -0.298 175.810 176.300 -0.319 0.000 0.979 109 D CA 0.891 54.798 54.000 -0.155 0.000 0.874 109 D CB 0.046 40.670 40.800 -0.293 0.000 0.968 109 D HN 0.487 nan 8.370 nan 0.000 0.510 110 Y N -1.005 119.301 120.300 0.010 0.000 2.409 110 Y HA 0.474 5.024 4.550 -0.000 0.000 0.343 110 Y C -0.851 175.073 175.900 0.040 0.000 0.973 110 Y CA -1.197 56.948 58.100 0.076 0.000 1.064 110 Y CB 1.569 39.985 38.460 -0.074 0.000 1.207 110 Y HN -0.237 nan 8.280 nan 0.000 0.452 111 W N 0.874 122.255 121.300 0.136 0.000 2.915 111 W HA 0.644 5.304 4.660 0.000 0.000 0.337 111 W C 0.232 176.827 176.519 0.127 0.000 1.102 111 W CA -1.402 56.001 57.345 0.098 0.000 1.224 111 W CB 1.427 30.909 29.460 0.038 0.000 1.416 111 W HN 0.710 nan 8.180 nan 0.000 0.503 112 G N 1.108 110.110 108.800 0.337 0.000 2.664 112 G HA2 0.173 4.133 3.960 0.000 0.000 0.242 112 G HA3 0.173 4.133 3.960 0.000 0.000 0.242 112 G C 0.457 175.572 174.900 0.359 0.000 1.225 112 G CA -0.279 44.981 45.100 0.267 0.000 0.849 112 G HN 0.604 nan 8.290 nan 0.000 0.581 113 Q N 0.002 119.949 119.800 0.244 0.000 2.291 113 Q HA 0.264 4.604 4.340 0.000 0.000 0.206 113 Q C 1.347 177.491 176.000 0.239 0.000 0.976 113 Q CA 0.705 56.645 55.803 0.228 0.000 0.875 113 Q CB -0.451 28.365 28.738 0.131 0.000 0.927 113 Q HN 1.564 nan 8.270 nan 0.000 0.450 114 G N 0.159 109.050 108.800 0.153 0.000 2.999 114 G HA2 -0.113 3.847 3.960 0.000 0.000 0.686 114 G HA3 -0.113 3.847 3.960 0.000 0.000 0.686 114 G C -0.421 174.431 174.900 -0.080 0.000 1.057 114 G CA -0.289 44.738 45.100 -0.123 0.000 0.784 114 G HN 0.256 nan 8.290 nan 0.000 0.575 115 T N 2.397 116.941 114.554 -0.016 0.000 2.943 115 T HA 0.707 5.057 4.350 0.000 0.000 0.284 115 T C 0.472 175.184 174.700 0.020 0.000 1.015 115 T CA -0.918 61.183 62.100 0.002 0.000 1.042 115 T CB 2.210 71.091 68.868 0.022 0.000 1.055 115 T HN 0.755 nan 8.240 nan 0.000 0.500 116 L N 2.729 123.952 121.223 -0.001 0.000 2.265 116 L HA 0.462 4.802 4.340 0.000 0.000 0.289 116 L C -1.034 175.852 176.870 0.026 0.000 1.033 116 L CA -0.677 54.175 54.840 0.020 0.000 0.814 116 L CB 0.982 43.018 42.059 -0.038 0.000 1.203 116 L HN 0.501 nan 8.230 nan 0.000 0.423 117 V N 3.605 123.586 119.914 0.112 0.000 2.333 117 V HA 0.257 4.377 4.120 0.000 0.000 0.274 117 V C 0.474 176.612 176.094 0.075 0.000 1.028 117 V CA -0.475 61.849 62.300 0.040 0.000 0.851 117 V CB 1.196 32.971 31.823 -0.079 0.000 1.000 117 V HN 0.819 nan 8.190 nan 0.000 0.456 118 T N 4.548 119.111 114.554 0.015 0.000 2.770 118 T HA 0.597 4.947 4.350 0.000 0.000 0.283 118 T C -0.700 174.028 174.700 0.045 0.000 0.988 118 T CA -0.416 61.697 62.100 0.023 0.000 0.957 118 T CB 1.265 70.100 68.868 -0.055 0.000 0.930 118 T HN 0.311 nan 8.240 nan 0.000 0.443 119 V N 5.019 124.980 119.914 0.078 0.000 2.370 119 V HA 0.769 4.889 4.120 0.000 0.000 0.279 119 V C 0.188 176.354 176.094 0.120 0.000 1.029 119 V CA -0.237 62.113 62.300 0.084 0.000 0.870 119 V CB 1.072 32.942 31.823 0.077 0.000 0.984 119 V HN 1.065 nan 8.190 nan 0.000 0.451 120 S N 2.623 118.404 115.700 0.135 0.000 2.580 120 S HA 0.242 4.712 4.470 0.000 0.000 0.281 120 S C 0.732 175.418 174.600 0.142 0.000 1.129 120 S CA 0.081 58.387 58.200 0.177 0.000 0.862 120 S CB 1.802 65.207 63.200 0.342 0.000 1.090 120 S HN 0.911 nan 8.310 nan 0.000 0.451 121 S N 2.390 118.146 115.700 0.094 0.000 2.489 121 S HA 0.343 4.813 4.470 0.000 0.000 0.228 121 S C 1.071 175.693 174.600 0.035 0.000 0.995 121 S CA 0.429 58.661 58.200 0.053 0.000 0.934 121 S CB -0.516 62.699 63.200 0.024 0.000 0.771 121 S HN 1.338 nan 8.310 nan 0.000 0.522 122 A N 1.950 124.778 122.820 0.014 0.000 2.520 122 A HA 0.463 4.783 4.320 0.000 0.000 0.235 122 A C 0.647 178.226 177.584 -0.008 0.000 1.065 122 A CA -0.226 51.730 52.037 -0.134 0.000 0.764 122 A CB -0.087 18.543 19.000 -0.617 0.000 1.002 122 A HN 0.379 nan 8.150 nan 0.000 0.502 123 S N 0.219 115.891 115.700 -0.048 0.000 2.585 123 S HA 0.301 4.771 4.470 0.000 0.000 0.273 123 S C 0.660 175.340 174.600 0.133 0.000 1.339 123 S CA -0.138 58.084 58.200 0.036 0.000 1.028 123 S CB 0.564 63.767 63.200 0.006 0.000 0.906 123 S HN 0.778 nan 8.310 nan 0.000 0.528 124 T N 3.747 118.399 114.554 0.164 0.000 2.897 124 T HA 0.323 4.673 4.350 0.000 0.000 0.294 124 T C -0.190 174.603 174.700 0.155 0.000 1.004 124 T CA -0.170 62.064 62.100 0.224 0.000 1.106 124 T CB 0.252 69.230 68.868 0.184 0.000 0.949 124 T HN 0.204 nan 8.240 nan 0.000 0.520 125 K N 1.697 122.197 120.400 0.167 0.000 2.535 125 K HA 0.460 4.780 4.320 0.000 0.000 0.250 125 K C -0.147 176.418 176.600 -0.058 0.000 0.948 125 K CA -0.588 55.742 56.287 0.071 0.000 0.796 125 K CB 2.079 34.633 32.500 0.090 0.000 1.216 125 K HN 0.776 nan 8.250 nan 0.000 0.432 126 G N 3.772 112.505 108.800 -0.113 0.000 2.372 126 G HA2 0.438 4.398 3.960 0.000 0.000 0.283 126 G HA3 0.438 4.398 3.960 0.000 0.000 0.283 126 G C -2.268 172.554 174.900 -0.131 0.000 1.177 126 G CA -0.893 44.061 45.100 -0.245 0.000 0.842 126 G HN 0.249 nan 8.290 nan 0.000 0.503 127 P HA 0.220 nan 4.420 nan 0.000 0.274 127 P C -0.152 177.085 177.300 -0.105 0.000 1.237 127 P CA -0.322 62.754 63.100 -0.039 0.000 0.793 127 P CB 1.315 32.987 31.700 -0.046 0.000 0.977 128 S N 0.099 115.725 115.700 -0.124 0.000 2.585 128 S HA 0.392 4.862 4.470 0.000 0.000 0.277 128 S C -0.019 174.248 174.600 -0.554 0.000 1.241 128 S CA -0.601 57.384 58.200 -0.359 0.000 1.041 128 S CB 0.783 63.757 63.200 -0.377 0.000 0.987 128 S HN 0.232 nan 8.310 nan 0.000 0.512 129 V N 3.375 122.878 119.914 -0.685 0.000 2.448 129 V HA 0.525 4.645 4.120 0.000 0.000 0.295 129 V C -1.270 174.448 176.094 -0.626 0.000 1.025 129 V CA -0.578 61.415 62.300 -0.511 0.000 0.859 129 V CB 0.721 32.391 31.823 -0.256 0.000 0.988 129 V HN 0.725 nan 8.190 nan 0.000 0.431 130 F N 5.857 125.832 119.950 0.040 0.000 2.507 130 F HA 0.590 5.117 4.527 0.000 0.000 0.325 130 F C -2.189 173.649 175.800 0.064 0.000 1.116 130 F CA -2.996 55.033 58.000 0.048 0.000 0.930 130 F CB 1.993 41.022 39.000 0.048 0.000 1.146 130 F HN 0.282 nan 8.300 nan 0.000 0.447 131 P HA 0.147 nan 4.420 nan 0.000 0.271 131 P C -0.652 176.758 177.300 0.182 0.000 1.220 131 P CA -0.037 63.178 63.100 0.190 0.000 0.768 131 P CB 0.985 32.781 31.700 0.160 0.000 0.848 132 L N 2.594 123.928 121.223 0.185 0.000 2.397 132 L HA 0.384 4.724 4.340 0.000 0.000 0.263 132 L C 1.044 177.987 176.870 0.121 0.000 1.136 132 L CA -0.799 54.128 54.840 0.145 0.000 1.019 132 L CB 0.096 42.246 42.059 0.152 0.000 1.352 132 L HN 0.358 nan 8.230 nan 0.000 0.420 133 A N 4.974 127.854 122.820 0.101 0.000 2.477 133 A HA 0.485 4.805 4.320 0.000 0.000 0.246 133 A C -1.918 175.699 177.584 0.055 0.000 1.078 133 A CA -0.776 51.311 52.037 0.084 0.000 0.770 133 A CB -0.297 18.749 19.000 0.076 0.000 1.011 133 A HN 0.407 nan 8.150 nan 0.000 0.494 134 P HA 0.345 nan 4.420 nan 0.000 0.276 134 P C -0.005 177.308 177.300 0.021 0.000 1.252 134 P CA -0.180 62.929 63.100 0.016 0.000 0.802 134 P CB 1.463 33.161 31.700 -0.003 0.000 1.035 135 S N -0.668 115.040 115.700 0.013 0.000 2.855 135 S HA 0.513 4.983 4.470 0.000 0.000 0.308 135 S C 0.244 174.851 174.600 0.012 0.000 1.077 135 S CA -0.515 57.694 58.200 0.015 0.000 0.896 135 S CB 0.566 63.774 63.200 0.013 0.000 1.339 135 S HN 0.478 nan 8.310 nan 0.000 0.602 143 T N 0.557 115.104 114.554 -0.013 0.000 2.856 143 T HA 0.744 5.094 4.350 0.000 0.000 0.283 143 T C -0.184 174.497 174.700 -0.031 0.000 1.008 143 T CA 0.464 62.550 62.100 -0.024 0.000 0.997 143 T CB 1.492 70.345 68.868 -0.024 0.000 0.992 143 T HN 1.227 nan 8.240 nan 0.000 0.454 144 A N 1.801 124.591 122.820 -0.051 0.000 2.340 144 A HA 0.900 5.220 4.320 0.000 0.000 0.331 144 A C -0.335 177.192 177.584 -0.094 0.000 1.140 144 A CA -0.824 51.178 52.037 -0.058 0.000 0.801 144 A CB 1.021 19.989 19.000 -0.053 0.000 1.234 144 A HN 1.008 nan 8.150 nan 0.000 0.469 145 A N 1.214 123.990 122.820 -0.073 0.000 2.317 145 A HA 0.750 5.070 4.320 0.000 0.000 0.327 145 A C -0.416 177.113 177.584 -0.092 0.000 1.178 145 A CA -0.385 51.601 52.037 -0.086 0.000 0.817 145 A CB 0.260 19.242 19.000 -0.029 0.000 1.189 145 A HN 1.892 nan 8.150 nan 0.000 0.489 146 L N -0.010 121.120 121.223 -0.155 0.000 2.322 146 L HA 1.106 5.447 4.340 0.000 0.000 0.252 146 L C 0.064 176.899 176.870 -0.058 0.000 1.055 146 L CA -0.123 54.658 54.840 -0.097 0.000 0.849 146 L CB 1.533 43.508 42.059 -0.138 0.000 1.446 146 L HN 1.267 nan 8.230 nan 0.000 0.416 147 G N -1.588 107.305 108.800 0.154 0.000 2.428 147 G HA2 0.527 4.487 3.960 0.000 0.000 0.304 147 G HA3 0.527 4.487 3.960 0.000 0.000 0.304 147 G C -2.125 173.058 174.900 0.472 0.000 1.303 147 G CA -0.303 45.039 45.100 0.402 0.000 0.825 147 G HN 0.806 nan 8.290 nan 0.000 0.484 148 c N -0.490 118.362 118.600 0.420 0.000 2.535 148 c HA 0.707 5.277 4.570 0.000 0.000 0.319 148 c C -0.843 173.369 174.090 0.203 0.000 1.171 148 c CA -0.564 55.903 56.329 0.229 0.000 1.394 148 c CB 0.829 43.361 42.510 0.037 0.000 1.990 148 c HN 0.804 nan 8.230 nan 0.000 0.466 149 L N 5.211 126.545 121.223 0.185 0.000 2.276 149 L HA 0.663 5.003 4.340 0.000 0.000 0.286 149 L C -0.542 176.424 176.870 0.160 0.000 1.024 149 L CA 0.107 55.068 54.840 0.201 0.000 0.826 149 L CB 1.169 43.375 42.059 0.245 0.000 1.211 149 L HN 0.488 nan 8.230 nan 0.000 0.422 150 V N 5.995 125.998 119.914 0.149 0.000 2.385 150 V HA 0.441 4.561 4.120 0.000 0.000 0.269 150 V C 0.233 176.481 176.094 0.257 0.000 1.043 150 V CA -0.494 61.879 62.300 0.121 0.000 0.906 150 V CB 1.002 32.861 31.823 0.061 0.000 0.995 150 V HN 0.700 nan 8.190 nan 0.000 0.467 151 K N 2.839 123.381 120.400 0.236 0.000 2.375 151 K HA 0.396 4.716 4.320 0.000 0.000 0.249 151 K C -1.143 175.620 176.600 0.272 0.000 0.942 151 K CA -0.647 55.809 56.287 0.281 0.000 0.806 151 K CB 1.511 34.201 32.500 0.316 0.000 1.227 151 K HN 0.728 nan 8.250 nan 0.000 0.430 152 D N 2.128 122.653 120.400 0.208 0.000 3.187 152 D HA -0.216 4.424 4.640 0.000 0.000 0.244 152 D C -1.125 175.302 176.300 0.211 0.000 1.114 152 D CA 1.178 55.267 54.000 0.147 0.000 0.920 152 D CB -1.407 39.470 40.800 0.130 0.000 0.970 152 D HN 0.490 nan 8.370 nan 0.000 0.418 153 Y N -1.359 119.030 120.300 0.148 0.000 2.638 153 Y HA 0.830 5.380 4.550 0.000 0.000 0.339 153 Y C -1.313 174.803 175.900 0.360 0.000 1.084 153 Y CA -1.809 56.365 58.100 0.125 0.000 1.068 153 Y CB 1.648 40.096 38.460 -0.021 0.000 1.294 153 Y HN 0.006 nan 8.280 nan 0.000 0.480 154 F N 2.648 122.786 119.950 0.313 0.000 2.660 154 F HA 0.591 5.118 4.527 0.000 0.000 0.320 154 F C -3.118 172.880 175.800 0.330 0.000 1.099 154 F CA -1.599 56.583 58.000 0.303 0.000 1.061 154 F CB 2.068 41.191 39.000 0.204 0.000 1.300 154 F HN 0.474 nan 8.300 nan 0.000 0.479 155 P HA 0.270 nan 4.420 nan 0.000 0.310 155 P C -0.764 176.385 177.300 -0.252 0.000 1.309 155 P CA -0.281 62.379 63.100 -0.734 0.000 0.769 155 P CB 0.981 32.196 31.700 -0.809 0.000 1.327 156 E N 0.294 120.159 120.200 -0.559 0.000 2.458 156 E HA 0.082 4.432 4.350 0.000 0.000 0.264 156 E C -1.845 174.601 176.600 -0.256 0.000 1.097 156 E CA -0.547 55.660 56.400 -0.323 0.000 0.973 156 E CB -0.576 28.856 29.700 -0.446 0.000 0.963 156 E HN 0.374 nan 8.360 nan 0.000 0.451 157 P HA 0.312 nan 4.420 nan 0.000 0.285 157 P C -0.912 176.263 177.300 -0.209 0.000 1.280 157 P CA -0.626 62.373 63.100 -0.168 0.000 0.862 157 P CB 1.275 32.894 31.700 -0.136 0.000 1.153 158 V N 1.067 120.884 119.914 -0.162 0.000 2.588 158 V HA 0.479 4.599 4.120 0.000 0.000 0.304 158 V C -0.131 175.886 176.094 -0.128 0.000 1.042 158 V CA -0.329 61.833 62.300 -0.229 0.000 0.877 158 V CB 2.079 33.608 31.823 -0.490 0.000 0.996 158 V HN 0.802 nan 8.190 nan 0.000 0.425 159 T N 2.566 117.048 114.554 -0.120 0.000 2.779 159 T HA 0.788 5.138 4.350 0.000 0.000 0.280 159 T C -0.820 173.825 174.700 -0.092 0.000 0.987 159 T CA -0.683 61.370 62.100 -0.079 0.000 0.966 159 T CB 1.503 70.331 68.868 -0.067 0.000 0.933 159 T HN 0.301 nan 8.240 nan 0.000 0.442 160 V N 3.518 123.390 119.914 -0.071 0.000 2.448 160 V HA 0.771 4.891 4.120 0.000 0.000 0.295 160 V C 0.181 176.218 176.094 -0.095 0.000 1.025 160 V CA -0.683 61.544 62.300 -0.121 0.000 0.859 160 V CB 1.590 33.356 31.823 -0.096 0.000 0.988 160 V HN 1.239 nan 8.190 nan 0.000 0.431 161 S N 3.097 118.694 115.700 -0.172 0.000 2.634 161 S HA 0.810 5.280 4.470 0.000 0.000 0.296 161 S C -1.661 172.814 174.600 -0.210 0.000 1.104 161 S CA -0.801 57.356 58.200 -0.072 0.000 0.920 161 S CB 1.821 65.008 63.200 -0.023 0.000 1.111 161 S HN 0.498 nan 8.310 nan 0.000 0.493 162 W N 0.878 122.192 121.300 0.023 0.000 2.632 162 W HA 0.538 5.198 4.660 0.000 0.000 0.328 162 W C -0.119 176.431 176.519 0.052 0.000 1.044 162 W CA -0.329 57.045 57.345 0.048 0.000 1.225 162 W CB 0.763 30.262 29.460 0.064 0.000 1.396 162 W HN 0.811 nan 8.180 nan 0.000 0.499 163 N N 2.012 120.880 118.700 0.279 0.000 2.699 163 N HA -0.238 4.502 4.740 0.000 0.000 0.256 163 N C 0.121 175.689 175.510 0.096 0.000 0.993 163 N CA 1.651 54.800 53.050 0.166 0.000 0.759 163 N CB -1.661 36.935 38.487 0.182 0.000 0.906 163 N HN 0.590 nan 8.380 nan 0.000 0.541 164 S N -2.710 113.021 115.700 0.052 0.000 3.521 164 S HA -0.157 4.313 4.470 0.000 0.000 0.362 164 S C 1.260 175.885 174.600 0.042 0.000 1.044 164 S CA 1.760 59.975 58.200 0.024 0.000 1.091 164 S CB -1.777 61.432 63.200 0.014 0.000 0.908 164 S HN 1.726 nan 8.310 nan 0.000 0.473 165 G N -0.527 108.318 108.800 0.074 0.000 2.176 165 G HA2 -0.045 3.915 3.960 0.000 0.000 0.252 165 G HA3 -0.045 3.915 3.960 0.000 0.000 0.252 165 G C 0.512 175.457 174.900 0.075 0.000 1.024 165 G CA 0.533 45.681 45.100 0.080 0.000 0.755 165 G HN 1.864 nan 8.290 nan 0.000 0.507 166 A N -1.223 121.649 122.820 0.088 0.000 2.308 166 A HA 0.695 5.015 4.320 0.000 0.000 0.217 166 A C 0.683 178.317 177.584 0.084 0.000 1.216 166 A CA 0.743 52.822 52.037 0.070 0.000 0.864 166 A CB 0.368 19.401 19.000 0.056 0.000 0.902 166 A HN 1.080 nan 8.150 nan 0.000 0.499 167 L N 1.012 122.310 121.223 0.126 0.000 2.353 167 L HA 0.436 4.776 4.340 0.000 0.000 0.270 167 L C 0.964 177.887 176.870 0.089 0.000 1.003 167 L CA 0.540 55.449 54.840 0.115 0.000 0.862 167 L CB 1.461 43.630 42.059 0.184 0.000 1.221 167 L HN 0.276 nan 8.230 nan 0.000 0.430 168 T N -1.665 112.907 114.554 0.030 0.000 2.964 168 T HA 0.149 4.499 4.350 0.000 0.000 0.249 168 T C 0.885 175.548 174.700 -0.061 0.000 1.000 168 T CA 0.084 62.186 62.100 0.003 0.000 0.992 168 T CB 0.054 68.925 68.868 0.006 0.000 1.087 168 T HN 0.373 nan 8.240 nan 0.000 0.489 169 S N 1.314 116.979 115.700 -0.057 0.000 2.509 169 S HA 0.428 4.898 4.470 0.000 0.000 0.287 169 S C 1.554 176.073 174.600 -0.134 0.000 1.248 169 S CA 0.730 58.881 58.200 -0.082 0.000 1.089 169 S CB -0.672 62.498 63.200 -0.051 0.000 0.900 169 S HN 1.200 nan 8.310 nan 0.000 0.496 170 G N 3.235 111.928 108.800 -0.179 0.000 2.148 170 G HA2 -0.222 3.738 3.960 0.000 0.000 0.254 170 G HA3 -0.222 3.738 3.960 0.000 0.000 0.254 170 G C 0.134 174.854 174.900 -0.300 0.000 0.981 170 G CA 0.161 45.131 45.100 -0.217 0.000 0.670 170 G HN 0.819 nan 8.290 nan 0.000 0.528 171 V N 1.736 121.454 119.914 -0.326 0.000 2.649 171 V HA 0.512 4.632 4.120 0.000 0.000 0.292 171 V C 0.321 176.154 176.094 -0.435 0.000 1.055 171 V CA -0.392 61.727 62.300 -0.302 0.000 1.023 171 V CB 1.437 33.180 31.823 -0.133 0.000 0.992 171 V HN 0.371 nan 8.190 nan 0.000 0.480 172 H N 1.967 120.967 119.070 -0.115 0.000 3.013 172 H HA 0.341 4.897 4.556 0.000 0.000 0.326 172 H C -0.648 174.558 175.328 -0.203 0.000 0.973 172 H CA -0.431 55.471 56.048 -0.244 0.000 1.369 172 H CB 1.915 31.423 29.762 -0.423 0.000 1.598 172 H HN 0.572 nan 8.280 nan 0.000 0.518 173 T N 5.187 119.719 114.554 -0.036 0.000 2.801 173 T HA 0.257 4.607 4.350 0.000 0.000 0.306 173 T C 0.563 175.262 174.700 -0.002 0.000 1.020 173 T CA -0.509 61.628 62.100 0.062 0.000 0.948 173 T CB -0.087 68.843 68.868 0.103 0.000 0.962 173 T HN 0.178 nan 8.240 nan 0.000 0.465 174 F N 3.406 123.449 119.950 0.154 0.000 2.539 174 F HA 0.278 4.805 4.527 0.000 0.000 0.340 174 F C -1.462 174.411 175.800 0.122 0.000 1.185 174 F CA -1.841 56.233 58.000 0.123 0.000 1.333 174 F CB -0.124 38.941 39.000 0.107 0.000 1.152 174 F HN 0.335 nan 8.300 nan 0.000 0.602 175 P HA 0.101 nan 4.420 nan 0.000 0.266 175 P C -0.921 176.531 177.300 0.253 0.000 1.195 175 P CA -0.204 63.032 63.100 0.228 0.000 0.768 175 P CB 0.380 32.197 31.700 0.196 0.000 0.838 176 A N 2.788 125.759 122.820 0.252 0.000 2.466 176 A HA 0.341 4.661 4.320 0.000 0.000 0.238 176 A C -0.214 177.533 177.584 0.271 0.000 1.074 176 A CA 0.021 52.245 52.037 0.313 0.000 0.774 176 A CB -0.031 19.196 19.000 0.378 0.000 1.015 176 A HN 0.379 nan 8.150 nan 0.000 0.498 177 V N 2.862 122.907 119.914 0.218 0.000 2.444 177 V HA 0.276 4.396 4.120 0.000 0.000 0.294 177 V C 0.091 176.149 176.094 -0.059 0.000 1.022 177 V CA -0.576 61.777 62.300 0.088 0.000 0.850 177 V CB 1.432 33.285 31.823 0.050 0.000 0.992 177 V HN 0.805 nan 8.190 nan 0.000 0.426 178 L N 4.571 125.663 121.223 -0.220 0.000 2.456 178 L HA 0.276 4.616 4.340 0.000 0.000 0.277 178 L C 0.501 177.231 176.870 -0.234 0.000 1.124 178 L CA 0.166 54.721 54.840 -0.474 0.000 0.880 178 L CB 0.975 42.744 42.059 -0.485 0.000 1.192 178 L HN 0.802 nan 8.230 nan 0.000 0.463 179 Q N 1.185 120.862 119.800 -0.204 0.000 2.368 179 Q HA 0.035 4.375 4.340 0.000 0.000 0.237 179 Q C 1.403 177.338 176.000 -0.109 0.000 0.987 179 Q CA 0.224 55.959 55.803 -0.113 0.000 0.896 179 Q CB 1.303 29.994 28.738 -0.077 0.000 1.241 179 Q HN 0.785 nan 8.270 nan 0.000 0.485 180 S N -0.639 115.017 115.700 -0.073 0.000 2.440 180 S HA -0.185 4.285 4.470 0.000 0.000 0.238 180 S C 1.517 176.077 174.600 -0.066 0.000 1.010 180 S CA 1.345 59.508 58.200 -0.063 0.000 0.972 180 S CB -0.341 62.833 63.200 -0.044 0.000 0.774 180 S HN 0.636 nan 8.310 nan 0.000 0.501 181 S N 0.657 116.317 115.700 -0.067 0.000 2.603 181 S HA 0.377 4.847 4.470 0.000 0.000 0.229 181 S C 1.585 176.130 174.600 -0.092 0.000 0.972 181 S CA 0.326 58.487 58.200 -0.065 0.000 0.935 181 S CB -0.915 62.257 63.200 -0.047 0.000 0.769 181 S HN 1.464 nan 8.310 nan 0.000 0.536 182 G N 0.161 108.894 108.800 -0.113 0.000 2.143 182 G HA2 -0.213 3.747 3.960 0.000 0.000 0.248 182 G HA3 -0.213 3.747 3.960 0.000 0.000 0.248 182 G C -0.377 174.453 174.900 -0.115 0.000 0.991 182 G CA 0.274 45.289 45.100 -0.142 0.000 0.689 182 G HN 0.501 nan 8.290 nan 0.000 0.522 183 L N -0.002 121.161 121.223 -0.101 0.000 2.381 183 L HA 0.660 5.000 4.340 0.000 0.000 0.274 183 L C 0.134 176.928 176.870 -0.125 0.000 0.988 183 L CA -1.401 53.428 54.840 -0.018 0.000 0.824 183 L CB 1.250 43.308 42.059 -0.002 0.000 1.263 183 L HN 0.169 nan 8.230 nan 0.000 0.410 184 Y N 1.599 121.729 120.300 -0.283 0.000 2.326 184 Y HA 0.524 5.074 4.550 0.000 0.000 0.333 184 Y C 0.807 176.343 175.900 -0.607 0.000 1.240 184 Y CA 0.478 58.248 58.100 -0.549 0.000 1.365 184 Y CB 1.577 39.486 38.460 -0.919 0.000 1.289 184 Y HN 0.608 nan 8.280 nan 0.000 0.548 185 S N 3.180 118.845 115.700 -0.058 0.000 2.537 185 S HA 0.768 5.239 4.470 0.000 0.000 0.271 185 S C -1.847 172.922 174.600 0.281 0.000 1.148 185 S CA -0.821 57.497 58.200 0.197 0.000 0.868 185 S CB 0.982 64.268 63.200 0.144 0.000 1.115 185 S HN 0.744 nan 8.310 nan 0.000 0.461 186 L N 0.011 121.445 121.223 0.350 0.000 2.540 186 L HA 0.978 5.318 4.340 0.000 0.000 0.256 186 L C -1.037 175.987 176.870 0.258 0.000 1.001 186 L CA -0.621 54.393 54.840 0.290 0.000 0.843 186 L CB 1.660 43.914 42.059 0.324 0.000 1.436 186 L HN 0.616 nan 8.230 nan 0.000 0.410 187 S N 0.209 116.073 115.700 0.274 0.000 2.519 187 S HA 0.751 5.221 4.470 0.000 0.000 0.309 187 S C -0.477 174.385 174.600 0.437 0.000 1.100 187 S CA -0.650 57.726 58.200 0.293 0.000 1.059 187 S CB 1.403 64.727 63.200 0.207 0.000 1.008 187 S HN 0.825 nan 8.310 nan 0.000 0.478 188 S N 1.657 117.584 115.700 0.378 0.000 2.578 188 S HA 0.810 5.280 4.470 0.000 0.000 0.283 188 S C -0.703 174.206 174.600 0.516 0.000 1.195 188 S CA -0.480 57.983 58.200 0.438 0.000 1.050 188 S CB 0.901 64.344 63.200 0.405 0.000 1.012 188 S HN 0.624 nan 8.310 nan 0.000 0.511 189 V N 3.603 123.761 119.914 0.407 0.000 3.012 189 V HA 0.794 4.914 4.120 0.000 0.000 0.307 189 V C -1.180 174.862 176.094 -0.086 0.000 1.166 189 V CA -0.474 61.954 62.300 0.214 0.000 0.974 189 V CB 2.232 34.249 31.823 0.322 0.000 1.040 189 V HN 0.721 nan 8.190 nan 0.000 0.428 190 V N 4.472 124.179 119.914 -0.345 0.000 2.777 190 V HA 0.752 4.872 4.120 0.000 0.000 0.306 190 V C -0.359 175.505 176.094 -0.382 0.000 1.112 190 V CA 0.171 62.166 62.300 -0.508 0.000 0.917 190 V CB 2.664 33.866 31.823 -1.035 0.000 1.018 190 V HN 1.098 nan 8.190 nan 0.000 0.426 191 T N 4.126 118.526 114.554 -0.256 0.000 2.799 191 T HA 0.790 5.140 4.350 0.000 0.000 0.286 191 T C -0.289 174.275 174.700 -0.227 0.000 0.973 191 T CA -0.091 61.888 62.100 -0.202 0.000 1.035 191 T CB 1.283 70.093 68.868 -0.096 0.000 0.932 191 T HN 1.663 nan 8.240 nan 0.000 0.469 192 V N -0.402 119.372 119.914 -0.233 0.000 3.102 192 V HA 0.820 4.940 4.120 0.000 0.000 0.312 192 V C -3.184 172.857 176.094 -0.089 0.000 1.135 192 V CA -3.387 58.804 62.300 -0.181 0.000 1.022 192 V CB 1.516 33.145 31.823 -0.322 0.000 1.056 192 V HN 0.648 nan 8.190 nan 0.000 0.436 193 P HA 0.260 nan 4.420 nan 0.000 0.267 193 P C 0.802 178.105 177.300 0.006 0.000 1.205 193 P CA 0.346 63.444 63.100 -0.004 0.000 0.765 193 P CB 0.937 32.648 31.700 0.018 0.000 0.828 194 S N 2.125 117.825 115.700 0.000 0.000 2.365 194 S HA -0.197 4.273 4.470 0.000 0.000 0.225 194 S C 1.892 176.509 174.600 0.028 0.000 1.039 194 S CA 2.095 60.300 58.200 0.009 0.000 1.033 194 S CB -1.022 62.181 63.200 0.005 0.000 0.887 194 S HN 0.693 nan 8.310 nan 0.000 0.447 195 S N 2.053 117.768 115.700 0.026 0.000 2.440 195 S HA -0.141 4.329 4.470 0.000 0.000 0.240 195 S C 1.859 176.486 174.600 0.044 0.000 1.014 195 S CA 1.286 59.504 58.200 0.030 0.000 0.980 195 S CB -0.706 62.508 63.200 0.022 0.000 0.775 195 S HN 0.662 nan 8.310 nan 0.000 0.499 196 S N 1.361 117.100 115.700 0.065 0.000 2.470 196 S HA 0.216 4.686 4.470 0.000 0.000 0.225 196 S C 0.696 175.369 174.600 0.122 0.000 1.006 196 S CA -0.439 57.818 58.200 0.096 0.000 0.934 196 S CB -0.797 62.492 63.200 0.148 0.000 0.778 196 S HN 0.524 nan 8.310 nan 0.000 0.517 197 L N 1.992 123.289 121.223 0.123 0.000 2.525 197 L HA 0.327 4.667 4.340 0.000 0.000 0.278 197 L C 1.699 178.624 176.870 0.092 0.000 1.218 197 L CA 0.712 55.636 54.840 0.140 0.000 0.878 197 L CB -0.300 41.816 42.059 0.095 0.000 1.127 197 L HN 0.537 nan 8.230 nan 0.000 0.492 198 G N 2.023 110.877 108.800 0.090 0.000 2.168 198 G HA2 -0.299 3.661 3.960 0.000 0.000 0.263 198 G HA3 -0.299 3.661 3.960 0.000 0.000 0.263 198 G C 0.621 175.536 174.900 0.025 0.000 0.977 198 G CA 0.678 45.809 45.100 0.051 0.000 0.659 198 G HN 0.709 nan 8.290 nan 0.000 0.533 199 T N -1.109 113.453 114.554 0.015 0.000 3.174 199 T HA 0.252 4.602 4.350 0.000 0.000 0.252 199 T C 0.818 175.483 174.700 -0.059 0.000 0.984 199 T CA 0.260 62.353 62.100 -0.011 0.000 1.113 199 T CB 0.208 69.075 68.868 -0.000 0.000 1.088 199 T HN 0.209 nan 8.240 nan 0.000 0.442 200 Q N 2.324 122.069 119.800 -0.093 0.000 2.352 200 Q HA 0.348 4.688 4.340 0.000 0.000 0.260 200 Q C -0.555 175.205 176.000 -0.399 0.000 0.976 200 Q CA 0.578 56.214 55.803 -0.279 0.000 0.881 200 Q CB 0.708 29.217 28.738 -0.382 0.000 1.235 200 Q HN 0.232 nan 8.270 nan 0.000 0.419 201 T N 3.714 118.007 114.554 -0.436 0.000 2.767 201 T HA 0.425 4.775 4.350 0.000 0.000 0.284 201 T C -0.869 173.548 174.700 -0.472 0.000 0.973 201 T CA -0.259 61.655 62.100 -0.311 0.000 0.996 201 T CB 0.117 68.906 68.868 -0.131 0.000 0.927 201 T HN 0.206 nan 8.240 nan 0.000 0.456 202 Y N 3.808 124.180 120.300 0.121 0.000 2.356 202 Y HA 0.534 5.084 4.550 0.000 0.000 0.334 202 Y C 0.316 176.370 175.900 0.256 0.000 0.958 202 Y CA -1.568 56.662 58.100 0.216 0.000 1.196 202 Y CB 0.223 38.811 38.460 0.214 0.000 1.137 202 Y HN 0.560 nan 8.280 nan 0.000 0.485 203 I N 1.170 121.934 120.570 0.323 0.000 2.525 203 I HA 0.799 4.969 4.170 0.000 0.000 0.301 203 I C -0.377 175.755 176.117 0.025 0.000 0.992 203 I CA -1.157 60.238 61.300 0.159 0.000 1.162 203 I CB 1.586 39.617 38.000 0.053 0.000 1.332 203 I HN 0.596 nan 8.210 nan 0.000 0.458 204 c N 3.372 121.794 118.600 -0.296 0.000 2.345 204 c HA 0.646 5.216 4.570 0.000 0.000 0.323 204 c C -0.617 173.191 174.090 -0.469 0.000 1.276 204 c CA -0.581 55.255 56.329 -0.822 0.000 1.543 204 c CB -0.176 41.421 42.510 -1.522 0.000 2.211 204 c HN 0.886 nan 8.230 nan 0.000 0.493 205 N N 2.803 121.252 118.700 -0.418 0.000 2.500 205 N HA 0.490 5.230 4.740 0.000 0.000 0.236 205 N C -0.645 174.728 175.510 -0.228 0.000 1.022 205 N CA -0.258 52.647 53.050 -0.241 0.000 0.935 205 N CB 1.465 39.858 38.487 -0.158 0.000 1.147 205 N HN 0.675 nan 8.380 nan 0.000 0.512 206 V N 2.401 122.199 119.914 -0.194 0.000 2.407 206 V HA 0.345 4.465 4.120 0.000 0.000 0.278 206 V C 0.017 176.037 176.094 -0.123 0.000 1.037 206 V CA -0.724 61.475 62.300 -0.168 0.000 0.900 206 V CB 1.068 32.788 31.823 -0.172 0.000 0.983 206 V HN 0.656 nan 8.190 nan 0.000 0.459 207 N N 2.485 121.118 118.700 -0.111 0.000 2.314 207 N HA 0.376 5.116 4.740 0.000 0.000 0.294 207 N C -1.446 174.024 175.510 -0.067 0.000 1.029 207 N CA -0.502 52.501 53.050 -0.078 0.000 0.845 207 N CB 1.981 40.423 38.487 -0.074 0.000 1.321 207 N HN 0.925 nan 8.380 nan 0.000 0.481 208 H N 2.008 120.991 119.070 -0.144 0.000 2.866 208 H HA 0.296 4.852 4.556 0.000 0.000 0.287 208 H C 0.308 175.582 175.328 -0.090 0.000 1.106 208 H CA -0.419 55.538 56.048 -0.151 0.000 1.396 208 H CB 0.826 30.479 29.762 -0.182 0.000 1.469 208 H HN 0.422 nan 8.280 nan 0.000 0.500 209 K N 3.696 123.938 120.400 -0.263 0.000 2.032 209 K HA -0.052 4.268 4.320 0.000 0.000 0.209 209 K C -0.923 175.607 176.600 -0.116 0.000 1.048 209 K CA 1.382 57.575 56.287 -0.156 0.000 0.927 209 K CB -0.694 31.716 32.500 -0.149 0.000 0.712 209 K HN 0.513 nan 8.250 nan 0.000 0.441 210 P HA -0.009 nan 4.420 nan 0.000 0.252 210 P C -0.500 176.886 177.300 0.145 0.000 1.265 210 P CA 0.991 64.059 63.100 -0.052 0.000 0.775 210 P CB 0.120 31.760 31.700 -0.100 0.000 1.128 211 S N -1.489 114.366 115.700 0.258 0.000 3.022 211 S HA 0.123 4.593 4.470 0.000 0.000 0.247 211 S C 0.465 175.137 174.600 0.119 0.000 0.845 211 S CA -0.569 57.751 58.200 0.201 0.000 1.104 211 S CB -1.126 62.186 63.200 0.187 0.000 1.228 211 S HN -0.062 nan 8.310 nan 0.000 0.532 212 N N 1.416 120.165 118.700 0.082 0.000 2.653 212 N HA -0.159 4.581 4.740 0.000 0.000 0.248 212 N C -0.190 175.334 175.510 0.024 0.000 1.154 212 N CA 1.912 54.984 53.050 0.036 0.000 0.780 212 N CB -2.213 36.287 38.487 0.021 0.000 1.155 212 N HN 0.912 nan 8.380 nan 0.000 0.570 213 T N -1.015 113.562 114.554 0.039 0.000 2.727 213 T HA 0.325 4.675 4.350 0.000 0.000 0.295 213 T C 0.274 174.963 174.700 -0.018 0.000 0.915 213 T CA -0.396 61.702 62.100 -0.003 0.000 1.066 213 T CB 2.143 70.989 68.868 -0.036 0.000 0.891 213 T HN -0.057 nan 8.240 nan 0.000 0.516 214 K N 3.709 124.089 120.400 -0.033 0.000 2.464 214 K HA 0.461 4.781 4.320 0.000 0.000 0.252 214 K C -1.264 175.300 176.600 -0.059 0.000 1.000 214 K CA -0.560 55.700 56.287 -0.045 0.000 0.951 214 K CB 1.604 34.084 32.500 -0.035 0.000 1.183 214 K HN 0.516 nan 8.250 nan 0.000 0.445 215 V N 3.166 123.031 119.914 -0.081 0.000 2.513 215 V HA 0.327 4.447 4.120 0.000 0.000 0.299 215 V C -0.559 175.472 176.094 -0.105 0.000 1.035 215 V CA -0.851 61.394 62.300 -0.093 0.000 0.889 215 V CB 1.963 33.716 31.823 -0.117 0.000 0.988 215 V HN 0.528 nan 8.190 nan 0.000 0.440 216 D N 3.636 123.982 120.400 -0.089 0.000 2.432 216 D HA 0.268 4.908 4.640 0.000 0.000 0.265 216 D C -0.291 175.963 176.300 -0.077 0.000 1.160 216 D CA -0.501 53.444 54.000 -0.093 0.000 0.911 216 D CB 1.575 42.337 40.800 -0.063 0.000 1.052 216 D HN 0.324 nan 8.370 nan 0.000 0.508 217 K N 1.471 121.809 120.400 -0.102 0.000 2.276 217 K HA 0.111 4.431 4.320 0.000 0.000 0.285 217 K C 0.117 176.715 176.600 -0.003 0.000 1.062 217 K CA -0.517 55.738 56.287 -0.054 0.000 0.918 217 K CB 0.889 33.352 32.500 -0.061 0.000 1.055 217 K HN 0.004 nan 8.250 nan 0.000 0.477 218 K N 4.062 124.485 120.400 0.039 0.000 2.312 218 K HA 0.152 4.472 4.320 0.000 0.000 0.287 218 K C -1.091 175.590 176.600 0.135 0.000 1.062 218 K CA -0.448 55.895 56.287 0.093 0.000 0.934 218 K CB 0.683 33.224 32.500 0.068 0.000 1.027 218 K HN 0.327 nan 8.250 nan 0.000 0.478 219 V N 5.956 126.003 119.914 0.222 0.000 2.370 219 V HA 0.223 4.343 4.120 0.000 0.000 0.279 219 V C -0.190 176.040 176.094 0.227 0.000 1.029 219 V CA -0.467 61.975 62.300 0.236 0.000 0.870 219 V CB 1.152 33.167 31.823 0.321 0.000 0.984 219 V HN 0.884 nan 8.190 nan 0.000 0.451 220 E N 5.775 126.072 120.200 0.162 0.000 2.423 220 E HA 0.667 5.017 4.350 0.000 0.000 0.269 220 E C -3.030 173.635 176.600 0.108 0.000 0.948 220 E CA -2.580 53.904 56.400 0.139 0.000 0.802 220 E CB 1.702 31.465 29.700 0.105 0.000 1.339 220 E HN 0.338 nan 8.360 nan 0.000 0.445 221 P HA 0.133 nan 4.420 nan 0.000 0.280 221 P C -0.627 176.708 177.300 0.059 0.000 1.244 221 P CA -0.422 62.717 63.100 0.066 0.000 0.784 221 P CB 0.706 32.440 31.700 0.056 0.000 0.913 222 K N 1.351 121.783 120.400 0.052 0.000 2.230 222 K HA 0.044 4.364 4.320 0.000 0.000 0.253 222 K C 1.503 178.125 176.600 0.037 0.000 1.008 222 K CA 0.345 56.659 56.287 0.046 0.000 0.910 222 K CB 0.422 32.947 32.500 0.042 0.000 0.994 222 K HN 0.574 nan 8.250 nan 0.000 0.495 223 S N 0.700 116.420 115.700 0.033 0.000 2.412 223 S HA -0.279 4.191 4.470 0.000 0.000 0.246 223 S C 1.290 175.905 174.600 0.025 0.000 1.073 223 S CA 1.443 59.659 58.200 0.028 0.000 1.186 223 S CB -1.093 62.121 63.200 0.024 0.000 1.084 223 S HN 0.811 nan 8.310 nan 0.000 0.434 224 C N 0.000 119.314 119.300 0.023 0.000 2.653 224 C HA 0.000 4.460 4.460 0.000 0.000 0.325 224 C CA 0.000 59.030 59.018 0.020 0.000 1.963 224 C CB 0.000 27.750 27.740 0.017 0.000 2.134 224 C HN 0.000 nan 8.230 nan 0.000 0.568