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_H 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 0.000 176.563 176.600 -0.062 0.000 1.382 1 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 1 E CB 0.000 29.704 29.700 0.006 0.000 0.812 2 V N 4.767 124.557 119.914 -0.205 0.000 2.485 2 V HA 0.113 4.233 4.120 0.000 0.000 0.287 2 V C 0.599 176.546 176.094 -0.246 0.000 1.022 2 V CA 0.578 62.670 62.300 -0.346 0.000 1.067 2 V CB 0.670 31.845 31.823 -1.079 0.000 0.967 2 V HN 0.510 nan 8.190 nan 0.000 0.479 3 Q N 4.598 124.384 119.800 -0.023 0.000 2.456 3 Q HA 0.719 5.059 4.340 0.000 0.000 0.284 3 Q C -2.132 173.949 176.000 0.135 0.000 1.061 3 Q CA -1.163 54.680 55.803 0.066 0.000 0.799 3 Q CB 2.417 31.206 28.738 0.085 0.000 1.445 3 Q HN 0.399 nan 8.270 nan 0.000 0.411 4 L N 1.424 122.740 121.223 0.155 0.000 2.341 4 L HA 0.592 4.932 4.340 0.000 0.000 0.278 4 L C -0.941 175.997 176.870 0.112 0.000 1.005 4 L CA -0.826 54.098 54.840 0.139 0.000 0.818 4 L CB 2.065 44.213 42.059 0.148 0.000 1.259 4 L HN 0.623 nan 8.230 nan 0.000 0.418 5 V N 3.095 123.053 119.914 0.074 0.000 2.444 5 V HA 0.456 4.576 4.120 0.000 0.000 0.294 5 V C -0.007 176.129 176.094 0.070 0.000 1.022 5 V CA -0.860 61.484 62.300 0.073 0.000 0.850 5 V CB 1.786 33.641 31.823 0.053 0.000 0.992 5 V HN 0.687 nan 8.190 nan 0.000 0.426 6 E N 2.211 122.468 120.200 0.095 0.000 2.283 6 E HA 0.784 5.134 4.350 0.000 0.000 0.267 6 E C -0.473 176.183 176.600 0.094 0.000 1.045 6 E CA -0.303 56.168 56.400 0.118 0.000 0.884 6 E CB 1.778 31.575 29.700 0.161 0.000 1.106 6 E HN 0.854 nan 8.360 nan 0.000 0.408 7 S N -0.667 115.094 115.700 0.101 0.000 2.625 7 S HA 0.720 5.190 4.470 0.000 0.000 0.271 7 S C 0.356 174.991 174.600 0.058 0.000 1.161 7 S CA -0.433 57.807 58.200 0.066 0.000 0.820 7 S CB 1.754 64.985 63.200 0.052 0.000 1.137 7 S HN 0.800 nan 8.310 nan 0.000 0.470 8 G N -0.317 108.496 108.800 0.021 0.000 2.211 8 G HA2 0.041 4.001 3.960 0.000 0.000 0.201 8 G HA3 0.041 4.001 3.960 0.000 0.000 0.201 8 G C 0.522 175.398 174.900 -0.040 0.000 0.997 8 G CA -0.104 44.990 45.100 -0.009 0.000 0.652 8 G HN 1.467 nan 8.290 nan 0.000 0.500 9 G N 0.250 109.035 108.800 -0.024 0.000 2.414 9 G HA2 0.630 4.590 3.960 0.000 0.000 0.236 9 G HA3 0.630 4.590 3.960 0.000 0.000 0.236 9 G C 0.618 175.490 174.900 -0.047 0.000 1.293 9 G CA 1.095 46.174 45.100 -0.036 0.000 0.869 9 G HN 1.587 nan 8.290 nan 0.000 0.556 10 G N 0.068 108.836 108.800 -0.053 0.000 2.428 10 G HA2 0.427 4.387 3.960 0.000 0.000 0.305 10 G HA3 0.427 4.387 3.960 0.000 0.000 0.305 10 G C -1.360 173.518 174.900 -0.037 0.000 1.260 10 G CA -0.951 44.119 45.100 -0.050 0.000 0.853 10 G HN 0.767 nan 8.290 nan 0.000 0.480 11 L N 0.668 121.880 121.223 -0.018 0.000 2.334 11 L HA 0.730 5.070 4.340 0.000 0.000 0.277 11 L C -0.317 176.564 176.870 0.018 0.000 1.075 11 L CA -0.846 54.007 54.840 0.022 0.000 0.804 11 L CB 1.427 43.529 42.059 0.071 0.000 1.174 11 L HN 0.547 nan 8.230 nan 0.000 0.438 12 V N 1.227 121.159 119.914 0.030 0.000 2.888 12 V HA 0.351 4.471 4.120 0.000 0.000 0.309 12 V C -0.508 175.609 176.094 0.038 0.000 1.114 12 V CA -1.197 61.112 62.300 0.016 0.000 0.940 12 V CB 1.504 33.312 31.823 -0.025 0.000 1.021 12 V HN 0.674 nan 8.190 nan 0.000 0.426 13 Q N 2.296 122.114 119.800 0.030 0.000 2.348 13 Q HA 0.088 4.428 4.340 0.000 0.000 0.331 13 Q C -2.384 173.632 176.000 0.026 0.000 1.099 13 Q CA -0.493 55.327 55.803 0.029 0.000 1.021 13 Q CB 0.386 29.133 28.738 0.014 0.000 1.166 13 Q HN 0.543 nan 8.270 nan 0.000 0.393 14 P HA 0.033 nan 4.420 nan 0.000 0.265 14 P C 0.527 177.839 177.300 0.020 0.000 1.222 14 P CA 0.821 63.941 63.100 0.033 0.000 0.767 14 P CB 0.382 32.104 31.700 0.036 0.000 0.801 15 G N 2.222 111.033 108.800 0.017 0.000 2.253 15 G HA2 -0.126 3.834 3.960 0.000 0.000 0.209 15 G HA3 -0.126 3.834 3.960 0.000 0.000 0.209 15 G C 0.572 175.468 174.900 -0.007 0.000 0.997 15 G CA -0.193 44.911 45.100 0.007 0.000 0.640 15 G HN 0.829 nan 8.290 nan 0.000 0.496 16 G N -0.219 108.573 108.800 -0.013 0.000 2.510 16 G HA2 0.629 4.589 3.960 0.000 0.000 0.280 16 G HA3 0.629 4.589 3.960 0.000 0.000 0.280 16 G C -0.093 174.770 174.900 -0.061 0.000 1.386 16 G CA 0.667 45.748 45.100 -0.032 0.000 1.047 16 G HN 0.968 nan 8.290 nan 0.000 0.527 17 S N -1.349 114.302 115.700 -0.081 0.000 2.568 17 S HA 0.749 5.219 4.470 0.000 0.000 0.293 17 S C -0.972 173.539 174.600 -0.149 0.000 1.089 17 S CA -0.459 57.666 58.200 -0.126 0.000 0.945 17 S CB 1.712 64.844 63.200 -0.115 0.000 1.077 17 S HN 0.460 nan 8.310 nan 0.000 0.485 18 L N 1.742 122.837 121.223 -0.214 0.000 2.549 18 L HA 0.521 4.861 4.340 0.000 0.000 0.259 18 L C -1.015 175.692 176.870 -0.271 0.000 0.934 18 L CA -0.411 54.295 54.840 -0.224 0.000 0.865 18 L CB 2.247 44.156 42.059 -0.250 0.000 1.352 18 L HN 0.604 nan 8.230 nan 0.000 0.410 19 R N 4.744 125.123 120.500 -0.201 0.000 2.312 19 R HA 0.476 4.816 4.340 0.000 0.000 0.310 19 R C -1.335 174.894 176.300 -0.120 0.000 1.064 19 R CA -0.599 55.393 56.100 -0.180 0.000 0.983 19 R CB 0.697 30.917 30.300 -0.134 0.000 1.139 19 R HN 0.610 nan 8.270 nan 0.000 0.536 20 L N 3.039 124.136 121.223 -0.210 0.000 2.453 20 L HA 0.112 4.452 4.340 0.000 0.000 0.272 20 L C 0.488 177.410 176.870 0.086 0.000 1.182 20 L CA 0.259 55.033 54.840 -0.110 0.000 0.858 20 L CB 1.187 43.070 42.059 -0.294 0.000 1.120 20 L HN 0.671 nan 8.230 nan 0.000 0.474 21 S N 2.690 118.509 115.700 0.198 0.000 2.526 21 S HA 0.458 4.928 4.470 0.000 0.000 0.293 21 S C -0.866 173.852 174.600 0.196 0.000 1.092 21 S CA -0.856 57.477 58.200 0.221 0.000 0.980 21 S CB 1.873 65.217 63.200 0.241 0.000 1.048 21 S HN 0.691 nan 8.310 nan 0.000 0.483 22 c N 4.090 122.741 118.600 0.085 0.000 2.356 22 c HA 0.821 5.392 4.570 0.000 0.000 0.324 22 c C 0.309 174.337 174.090 -0.103 0.000 1.167 22 c CA -0.139 56.193 56.329 0.006 0.000 1.420 22 c CB -0.769 41.670 42.510 -0.118 0.000 2.036 22 c HN 1.121 nan 8.230 nan 0.000 0.435 23 A N 5.045 127.830 122.820 -0.060 0.000 2.252 23 A HA 0.765 5.085 4.320 0.000 0.000 0.309 23 A C 0.338 177.890 177.584 -0.053 0.000 1.285 23 A CA 0.023 52.014 52.037 -0.077 0.000 0.900 23 A CB 0.470 19.446 19.000 -0.041 0.000 1.157 23 A HN 1.555 nan 8.150 nan 0.000 0.536 24 A N 2.674 125.426 122.820 -0.112 0.000 2.304 24 A HA 0.794 5.114 4.320 0.000 0.000 0.301 24 A C 0.533 178.033 177.584 -0.141 0.000 1.132 24 A CA 0.199 52.160 52.037 -0.125 0.000 0.819 24 A CB 0.417 19.162 19.000 -0.425 0.000 1.094 24 A HN 1.812 nan 8.150 nan 0.000 0.492 25 S N -0.440 115.231 115.700 -0.049 0.000 2.651 25 S HA 0.771 5.241 4.470 0.000 0.000 0.279 25 S C 0.585 175.223 174.600 0.063 0.000 1.148 25 S CA 0.033 58.206 58.200 -0.045 0.000 0.837 25 S CB 1.256 64.448 63.200 -0.013 0.000 1.138 25 S HN 2.570 nan 8.310 nan 0.000 0.478 26 G N -0.044 108.781 108.800 0.042 0.000 2.225 26 G HA2 -0.134 3.826 3.960 0.000 0.000 0.254 26 G HA3 -0.134 3.826 3.960 0.000 0.000 0.254 26 G C -0.153 174.867 174.900 0.200 0.000 0.988 26 G CA 0.767 45.921 45.100 0.091 0.000 0.625 26 G HN 1.953 nan 8.290 nan 0.000 0.527 27 F N -0.813 119.087 119.950 -0.084 0.000 2.779 27 F HA 0.762 5.289 4.527 0.000 0.000 0.316 27 F C -0.342 175.435 175.800 -0.039 0.000 1.164 27 F CA -0.965 56.997 58.000 -0.064 0.000 0.924 27 F CB 0.742 39.695 39.000 -0.079 0.000 1.348 27 F HN 0.461 nan 8.300 nan 0.000 0.467 28 T N 0.092 114.519 114.554 -0.213 0.000 2.771 28 T HA 0.461 4.811 4.350 0.000 0.000 0.281 28 T C 1.037 175.574 174.700 -0.272 0.000 0.982 28 T CA -0.165 61.755 62.100 -0.299 0.000 0.978 28 T CB 1.010 69.816 68.868 -0.102 0.000 0.930 28 T HN 0.942 nan 8.240 nan 0.000 0.447 29 I N 0.782 121.115 120.570 -0.394 0.000 2.756 29 I HA -0.071 4.099 4.170 0.000 0.000 0.262 29 I C 2.221 178.342 176.117 0.007 0.000 1.225 29 I CA 0.831 62.034 61.300 -0.160 0.000 1.472 29 I CB -0.552 37.341 38.000 -0.178 0.000 1.094 29 I HN 0.616 nan 8.210 nan 0.000 0.454 30 N N 2.487 121.170 118.700 -0.028 0.000 2.069 30 N HA -0.152 4.588 4.740 0.000 0.000 0.191 30 N C 1.550 177.110 175.510 0.083 0.000 1.031 30 N CA 1.704 54.761 53.050 0.011 0.000 0.852 30 N CB -0.032 38.462 38.487 0.013 0.000 1.018 30 N HN 0.549 nan 8.380 nan 0.000 0.423 31 A N 0.389 123.286 122.820 0.127 0.000 2.543 31 A HA 0.291 4.611 4.320 0.000 0.000 0.258 31 A C 0.166 177.951 177.584 0.335 0.000 1.391 31 A CA 0.163 52.320 52.037 0.200 0.000 1.066 31 A CB -0.418 18.672 19.000 0.149 0.000 0.972 31 A HN 0.458 nan 8.150 nan 0.000 0.560 32 S N -2.497 113.446 115.700 0.404 0.000 2.669 32 S HA 0.586 5.056 4.470 0.000 0.000 0.266 32 S C -1.675 173.328 174.600 0.672 0.000 1.149 32 S CA -0.884 57.659 58.200 0.570 0.000 0.842 32 S CB 0.359 63.846 63.200 0.480 0.000 1.160 32 S HN 0.362 nan 8.310 nan 0.000 0.487 33 W N 0.540 122.207 121.300 0.612 0.000 2.632 33 W HA 0.730 5.390 4.660 0.000 0.000 0.328 33 W C -0.693 176.052 176.519 0.376 0.000 1.044 33 W CA -0.826 56.812 57.345 0.488 0.000 1.225 33 W CB 1.375 31.125 29.460 0.482 0.000 1.396 33 W HN 0.521 nan 8.180 nan 0.000 0.499 34 I N 3.678 124.469 120.570 0.367 0.000 2.354 34 I HA 0.251 4.421 4.170 0.000 0.000 0.292 34 I C -0.239 175.929 176.117 0.083 0.000 0.989 34 I CA -1.227 60.198 61.300 0.207 0.000 1.188 34 I CB 0.686 38.715 38.000 0.049 0.000 1.342 34 I HN 0.434 nan 8.210 nan 0.000 0.457 35 H N 4.133 123.176 119.070 -0.046 0.000 2.616 35 H HA 0.520 5.076 4.556 0.000 0.000 0.353 35 H C -1.240 173.932 175.328 -0.261 0.000 1.170 35 H CA -0.259 55.774 56.048 -0.025 0.000 1.212 35 H CB 1.372 31.204 29.762 0.117 0.000 1.653 35 H HN 0.443 nan 8.280 nan 0.000 0.537 36 W N 0.996 122.317 121.300 0.035 0.000 2.632 36 W HA 0.613 5.273 4.660 0.000 0.000 0.328 36 W C -1.028 175.529 176.519 0.064 0.000 1.044 36 W CA -0.554 56.836 57.345 0.076 0.000 1.225 36 W CB 1.429 30.944 29.460 0.092 0.000 1.396 36 W HN 0.200 nan 8.180 nan 0.000 0.499 37 V N 3.989 124.175 119.914 0.453 0.000 2.789 37 V HA 0.629 4.749 4.120 0.000 0.000 0.311 37 V C -0.183 176.162 176.094 0.419 0.000 1.073 37 V CA -1.289 61.268 62.300 0.428 0.000 0.921 37 V CB 1.869 34.011 31.823 0.532 0.000 1.009 37 V HN 0.610 nan 8.190 nan 0.000 0.426 38 R N 3.056 123.675 120.500 0.198 0.000 2.888 38 R HA 0.822 5.162 4.340 0.000 0.000 0.266 38 R C -1.184 175.136 176.300 0.033 0.000 1.020 38 R CA -0.947 55.103 56.100 -0.084 0.000 0.963 38 R CB 2.371 32.268 30.300 -0.672 0.000 1.197 38 R HN 0.629 nan 8.270 nan 0.000 0.481 39 Q N 1.406 121.192 119.800 -0.023 0.000 2.444 39 Q HA 0.403 4.743 4.340 0.000 0.000 0.251 39 Q C -1.378 174.630 176.000 0.013 0.000 0.939 39 Q CA -0.481 55.357 55.803 0.058 0.000 0.740 39 Q CB 2.076 30.912 28.738 0.163 0.000 1.308 39 Q HN 0.847 nan 8.270 nan 0.000 0.461 40 A N 4.573 127.404 122.820 0.018 0.000 2.483 40 A HA 0.411 4.731 4.320 0.000 0.000 0.238 40 A C -2.303 175.309 177.584 0.048 0.000 1.070 40 A CA -0.821 51.236 52.037 0.034 0.000 0.770 40 A CB -0.177 18.850 19.000 0.045 0.000 1.008 40 A HN 0.527 nan 8.150 nan 0.000 0.497 41 P HA 0.309 nan 4.420 nan 0.000 0.271 41 P C 1.045 178.380 177.300 0.058 0.000 1.226 41 P CA 1.520 64.653 63.100 0.056 0.000 0.765 41 P CB 0.802 32.541 31.700 0.064 0.000 0.835 42 G N 2.120 110.952 108.800 0.054 0.000 2.320 42 G HA2 -0.272 3.688 3.960 0.000 0.000 0.242 42 G HA3 -0.272 3.688 3.960 0.000 0.000 0.242 42 G C 0.610 175.537 174.900 0.045 0.000 1.033 42 G CA 0.085 45.215 45.100 0.049 0.000 0.620 42 G HN 0.599 nan 8.290 nan 0.000 0.517 43 K N 0.918 121.346 120.400 0.047 0.000 2.583 43 K HA 0.538 4.858 4.320 0.000 0.000 0.266 43 K C 1.279 177.907 176.600 0.046 0.000 1.037 43 K CA 0.248 56.562 56.287 0.045 0.000 0.996 43 K CB 0.225 32.753 32.500 0.047 0.000 1.307 43 K HN 0.305 nan 8.250 nan 0.000 0.502 44 G N -0.025 108.804 108.800 0.049 0.000 2.557 44 G HA2 0.463 4.423 3.960 0.000 0.000 0.302 44 G HA3 0.463 4.423 3.960 0.000 0.000 0.302 44 G C -0.823 174.120 174.900 0.072 0.000 1.311 44 G CA -0.830 44.301 45.100 0.051 0.000 1.030 44 G HN 0.411 nan 8.290 nan 0.000 0.509 45 L N 0.028 121.302 121.223 0.085 0.000 2.326 45 L HA 0.472 4.813 4.340 0.000 0.000 0.278 45 L C 0.407 177.368 176.870 0.151 0.000 1.092 45 L CA -0.373 54.546 54.840 0.132 0.000 0.810 45 L CB 1.247 43.400 42.059 0.157 0.000 1.153 45 L HN 0.612 nan 8.230 nan 0.000 0.439 46 E N 2.215 122.517 120.200 0.171 0.000 2.210 46 E HA 0.158 4.508 4.350 0.000 0.000 0.266 46 E C -1.506 175.267 176.600 0.289 0.000 0.883 46 E CA -0.876 55.645 56.400 0.201 0.000 0.761 46 E CB 1.241 31.025 29.700 0.139 0.000 1.156 46 E HN 0.544 nan 8.360 nan 0.000 0.412 47 W N 5.108 126.489 121.300 0.134 0.000 2.251 47 W HA 0.113 4.773 4.660 0.000 0.000 0.327 47 W C 0.047 176.668 176.519 0.170 0.000 1.361 47 W CA 0.003 57.446 57.345 0.164 0.000 1.234 47 W CB 1.023 30.563 29.460 0.134 0.000 1.212 47 W HN 0.447 nan 8.180 nan 0.000 0.557 48 V N 5.020 124.765 119.914 -0.281 0.000 2.521 48 V HA 0.481 4.601 4.120 0.000 0.000 0.239 48 V C 1.113 176.801 176.094 -0.678 0.000 1.053 48 V CA 1.294 63.447 62.300 -0.244 0.000 1.073 48 V CB -0.594 31.290 31.823 0.103 0.000 0.746 48 V HN 0.812 nan 8.190 nan 0.000 0.476 49 G N -1.596 106.455 108.800 -1.247 0.000 2.322 49 G HA2 0.671 4.631 3.960 0.000 0.000 0.295 49 G HA3 0.671 4.631 3.960 0.000 0.000 0.295 49 G C -1.614 172.808 174.900 -0.797 0.000 1.369 49 G CA 0.130 44.412 45.100 -1.364 0.000 0.821 49 G HN 0.643 nan 8.290 nan 0.000 0.536 50 A N -0.966 121.589 122.820 -0.442 0.000 2.530 50 A HA 0.942 5.262 4.320 0.000 0.000 0.288 50 A C -1.353 176.125 177.584 -0.178 0.000 1.172 50 A CA -0.559 51.324 52.037 -0.256 0.000 0.733 50 A CB 1.796 20.517 19.000 -0.465 0.000 1.320 50 A HN 1.893 nan 8.150 nan 0.000 0.419 51 I N -0.876 119.652 120.570 -0.070 0.000 2.752 51 I HA 0.523 4.693 4.170 0.000 0.000 0.295 51 I C -2.106 173.914 176.117 -0.160 0.000 1.219 51 I CA -0.616 60.638 61.300 -0.077 0.000 1.030 51 I CB 2.119 40.103 38.000 -0.027 0.000 1.259 51 I HN 0.721 nan 8.210 nan 0.000 0.423 52 Y N 9.281 129.270 120.300 -0.518 0.000 2.854 52 Y HA 0.556 5.106 4.550 0.000 0.000 0.330 52 Y C -2.305 173.402 175.900 -0.321 0.000 1.037 52 Y CA -2.832 54.746 58.100 -0.870 0.000 1.263 52 Y CB 0.633 38.211 38.460 -1.469 0.000 1.120 52 Y HN 0.394 nan 8.280 nan 0.000 0.532 53 P HA -0.253 nan 4.420 nan 0.000 0.218 53 P C 1.313 178.437 177.300 -0.293 0.000 1.146 53 P CA 1.496 64.472 63.100 -0.207 0.000 0.813 53 P CB -0.120 31.518 31.700 -0.103 0.000 0.778 54 Y N 0.715 120.616 120.300 -0.664 0.000 2.193 54 Y HA -0.246 4.304 4.550 0.000 0.000 0.285 54 Y C 2.217 177.867 175.900 -0.417 0.000 1.166 54 Y CA 2.117 59.870 58.100 -0.577 0.000 1.181 54 Y CB -0.575 37.377 38.460 -0.847 0.000 0.976 54 Y HN 0.045 nan 8.280 nan 0.000 0.520 55 S N -1.833 113.538 115.700 -0.548 0.000 2.589 55 S HA 0.319 4.789 4.470 0.000 0.000 0.235 55 S C 1.564 176.069 174.600 -0.157 0.000 1.051 55 S CA 0.560 58.549 58.200 -0.353 0.000 0.978 55 S CB 0.081 63.235 63.200 -0.075 0.000 0.929 55 S HN 0.967 nan 8.310 nan 0.000 0.523 56 G N 0.669 109.386 108.800 -0.139 0.000 2.179 56 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 56 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 56 G C -0.031 174.879 174.900 0.017 0.000 0.977 56 G CA 0.262 45.329 45.100 -0.056 0.000 0.641 56 G HN 0.857 nan 8.290 nan 0.000 0.533 57 Y N 2.838 123.109 120.300 -0.049 0.000 2.811 57 Y HA 0.351 4.901 4.550 0.000 0.000 0.334 57 Y C 1.035 176.904 175.900 -0.053 0.000 1.247 57 Y CA 1.190 59.289 58.100 -0.002 0.000 1.526 57 Y CB 0.527 39.025 38.460 0.063 0.000 1.284 57 Y HN 0.504 nan 8.280 nan 0.000 0.586 58 T N 3.257 117.355 114.554 -0.760 0.000 2.896 58 T HA 0.487 4.837 4.350 0.000 0.000 0.297 58 T C -1.316 172.811 174.700 -0.955 0.000 1.108 58 T CA -1.203 60.463 62.100 -0.725 0.000 1.004 58 T CB 1.850 70.413 68.868 -0.507 0.000 1.159 58 T HN 0.661 nan 8.240 nan 0.000 0.499 59 N N 0.063 118.323 118.700 -0.735 0.000 2.455 59 N HA 0.471 5.211 4.740 0.000 0.000 0.285 59 N C -2.224 173.064 175.510 -0.370 0.000 1.080 59 N CA -0.599 52.260 53.050 -0.317 0.000 0.932 59 N CB 1.195 39.730 38.487 0.080 0.000 1.610 59 N HN 0.728 nan 8.380 nan 0.000 0.493 60 Y N 0.727 121.031 120.300 0.007 0.000 2.562 60 Y HA 0.757 5.308 4.550 0.000 0.000 0.343 60 Y C 0.588 176.513 175.900 0.041 0.000 1.025 60 Y CA -1.228 56.812 58.100 -0.101 0.000 1.082 60 Y CB 1.645 40.042 38.460 -0.106 0.000 1.264 60 Y HN 0.578 nan 8.280 nan 0.000 0.478 61 A N 0.937 123.842 122.820 0.141 0.000 2.462 61 A HA 0.094 4.414 4.320 0.000 0.000 0.243 61 A C 0.735 178.379 177.584 0.101 0.000 1.076 61 A CA -0.203 51.955 52.037 0.202 0.000 0.773 61 A CB 0.048 19.143 19.000 0.159 0.000 1.010 61 A HN 0.895 nan 8.150 nan 0.000 0.493 62 D N 1.130 121.591 120.400 0.102 0.000 2.178 62 D HA -0.139 4.501 4.640 0.000 0.000 0.201 62 D C 2.268 178.562 176.300 -0.009 0.000 0.980 62 D CA 1.987 56.014 54.000 0.045 0.000 0.842 62 D CB -0.078 40.754 40.800 0.052 0.000 0.948 62 D HN 0.679 nan 8.370 nan 0.000 0.472 63 S N -0.927 114.767 115.700 -0.010 0.000 2.507 63 S HA -0.055 4.415 4.470 0.000 0.000 0.235 63 S C 1.613 176.113 174.600 -0.167 0.000 0.988 63 S CA 0.463 58.629 58.200 -0.056 0.000 0.944 63 S CB 0.311 63.498 63.200 -0.023 0.000 0.762 63 S HN 0.100 nan 8.310 nan 0.000 0.526 64 V N -0.286 119.494 119.914 -0.224 0.000 3.411 64 V HA 0.348 4.468 4.120 0.000 0.000 0.287 64 V C 0.534 176.384 176.094 -0.406 0.000 1.543 64 V CA -0.370 61.633 62.300 -0.495 0.000 1.028 64 V CB 0.336 31.739 31.823 -0.700 0.000 0.840 64 V HN 0.368 nan 8.190 nan 0.000 0.435 65 K N 0.482 120.747 120.400 -0.225 0.000 2.494 65 K HA 0.265 4.585 4.320 0.000 0.000 0.273 65 K C 1.383 177.851 176.600 -0.221 0.000 0.970 65 K CA 1.481 57.633 56.287 -0.226 0.000 0.963 65 K CB 0.304 32.748 32.500 -0.093 0.000 0.913 65 K HN 0.396 nan 8.250 nan 0.000 0.502 66 G N 2.244 110.892 108.800 -0.253 0.000 2.302 66 G HA2 -0.373 3.587 3.960 0.000 0.000 0.263 66 G HA3 -0.373 3.587 3.960 0.000 0.000 0.263 66 G C 1.064 175.892 174.900 -0.120 0.000 0.995 66 G CA 0.997 45.999 45.100 -0.164 0.000 0.622 66 G HN 0.675 nan 8.290 nan 0.000 0.538 67 R N -1.101 119.340 120.500 -0.098 0.000 2.102 67 R HA 0.420 4.760 4.340 0.000 0.000 0.208 67 R C 0.604 177.026 176.300 0.203 0.000 1.131 67 R CA 0.451 56.591 56.100 0.066 0.000 1.054 67 R CB -0.008 30.374 30.300 0.136 0.000 0.954 67 R HN 0.251 nan 8.270 nan 0.000 0.465 68 F N 0.541 120.332 119.950 -0.265 0.000 2.379 68 F HA 0.379 4.906 4.527 0.000 0.000 0.332 68 F C 0.067 175.657 175.800 -0.350 0.000 1.096 68 F CA -0.865 56.979 58.000 -0.261 0.000 1.105 68 F CB 1.610 40.499 39.000 -0.186 0.000 1.189 68 F HN -0.209 nan 8.300 nan 0.000 0.515 69 T N 4.280 118.815 114.554 -0.032 0.000 2.965 69 T HA 0.527 4.877 4.350 0.000 0.000 0.306 69 T C -0.175 174.595 174.700 0.117 0.000 0.991 69 T CA -0.425 61.697 62.100 0.036 0.000 1.001 69 T CB 0.654 69.499 68.868 -0.038 0.000 0.984 69 T HN 0.226 nan 8.240 nan 0.000 0.446 70 I N 3.039 123.790 120.570 0.301 0.000 2.532 70 I HA 0.564 4.734 4.170 0.000 0.000 0.292 70 I C 0.572 176.776 176.117 0.145 0.000 1.014 70 I CA -0.156 61.238 61.300 0.157 0.000 1.340 70 I CB 1.083 39.161 38.000 0.130 0.000 1.422 70 I HN 0.659 nan 8.210 nan 0.000 0.528 71 S N 3.353 119.161 115.700 0.179 0.000 2.596 71 S HA 0.916 5.386 4.470 0.000 0.000 0.270 71 S C -0.960 173.787 174.600 0.245 0.000 1.155 71 S CA -0.930 57.373 58.200 0.172 0.000 0.827 71 S CB 1.951 65.237 63.200 0.145 0.000 1.130 71 S HN 0.862 nan 8.310 nan 0.000 0.467 72 A N 0.254 123.184 122.820 0.184 0.000 2.498 72 A HA 0.808 5.128 4.320 0.000 0.000 0.298 72 A C -1.611 176.068 177.584 0.158 0.000 1.075 72 A CA -0.499 51.624 52.037 0.144 0.000 0.714 72 A CB 1.699 20.720 19.000 0.034 0.000 1.299 72 A HN 0.754 nan 8.150 nan 0.000 0.407 73 D N 1.754 122.239 120.400 0.141 0.000 2.607 73 D HA 0.190 4.830 4.640 0.000 0.000 0.318 73 D C 1.485 177.802 176.300 0.028 0.000 1.212 73 D CA 0.604 54.678 54.000 0.124 0.000 0.861 73 D CB 0.507 41.465 40.800 0.264 0.000 1.064 73 D HN 0.630 nan 8.370 nan 0.000 0.500 74 T N -1.812 112.736 114.554 -0.009 0.000 2.755 74 T HA -0.312 4.038 4.350 0.000 0.000 0.266 74 T C 1.915 176.593 174.700 -0.037 0.000 1.041 74 T CA 2.059 64.135 62.100 -0.039 0.000 1.147 74 T CB -0.286 68.556 68.868 -0.043 0.000 0.847 74 T HN 0.238 nan 8.240 nan 0.000 0.478 75 S N 1.790 117.479 115.700 -0.018 0.000 2.345 75 S HA -0.024 4.446 4.470 0.000 0.000 0.220 75 S C 1.959 176.548 174.600 -0.019 0.000 1.031 75 S CA 1.072 59.261 58.200 -0.017 0.000 0.996 75 S CB -0.464 62.731 63.200 -0.008 0.000 0.882 75 S HN 0.508 nan 8.310 nan 0.000 0.445 76 K N 1.679 122.078 120.400 -0.002 0.000 2.487 76 K HA 0.186 4.506 4.320 0.000 0.000 0.192 76 K C 0.288 176.860 176.600 -0.046 0.000 1.027 76 K CA 0.007 56.292 56.287 -0.002 0.000 1.054 76 K CB -0.589 31.940 32.500 0.049 0.000 0.824 76 K HN 0.509 nan 8.250 nan 0.000 0.510 77 N N 1.034 119.689 118.700 -0.075 0.000 2.705 77 N HA -0.171 4.569 4.740 0.000 0.000 0.255 77 N C -1.504 173.903 175.510 -0.173 0.000 1.008 77 N CA 0.901 53.867 53.050 -0.141 0.000 0.742 77 N CB -0.592 37.789 38.487 -0.175 0.000 0.906 77 N HN 0.102 nan 8.380 nan 0.000 0.541 78 T N 0.068 114.519 114.554 -0.172 0.000 2.971 78 T HA 0.598 4.948 4.350 0.000 0.000 0.304 78 T C -0.332 174.114 174.700 -0.422 0.000 1.038 78 T CA -0.143 61.776 62.100 -0.301 0.000 1.007 78 T CB 1.855 70.517 68.868 -0.343 0.000 1.055 78 T HN 0.387 nan 8.240 nan 0.000 0.451 79 A N 2.559 125.164 122.820 -0.358 0.000 2.264 79 A HA 0.887 5.207 4.320 0.000 0.000 0.304 79 A C -1.495 175.889 177.584 -0.334 0.000 1.100 79 A CA -0.509 51.403 52.037 -0.209 0.000 0.839 79 A CB 0.533 19.551 19.000 0.030 0.000 1.121 79 A HN 0.799 nan 8.150 nan 0.000 0.496 80 Y N -0.489 119.973 120.300 0.271 0.000 2.457 80 Y HA 0.505 5.055 4.550 0.000 0.000 0.343 80 Y C -0.598 175.296 175.900 -0.010 0.000 0.994 80 Y CA -0.769 57.429 58.100 0.163 0.000 1.031 80 Y CB 2.038 40.516 38.460 0.030 0.000 1.246 80 Y HN 0.546 nan 8.280 nan 0.000 0.449 81 L N 3.844 124.916 121.223 -0.253 0.000 2.276 81 L HA 0.537 4.878 4.340 0.000 0.000 0.286 81 L C -0.720 175.856 176.870 -0.490 0.000 1.024 81 L CA -0.798 53.631 54.840 -0.685 0.000 0.826 81 L CB 1.195 42.255 42.059 -1.666 0.000 1.211 81 L HN 0.694 nan 8.230 nan 0.000 0.422 82 Q N 5.187 124.778 119.800 -0.348 0.000 2.331 82 Q HA 0.507 4.847 4.340 0.000 0.000 0.257 82 Q C -1.293 174.426 176.000 -0.468 0.000 0.957 82 Q CA 0.171 55.778 55.803 -0.327 0.000 0.923 82 Q CB 1.071 29.692 28.738 -0.195 0.000 1.212 82 Q HN 0.735 nan 8.270 nan 0.000 0.443 83 M N 4.191 123.443 119.600 -0.579 0.000 2.129 83 M HA 0.446 4.926 4.480 0.000 0.000 0.348 83 M C -0.688 175.395 176.300 -0.362 0.000 1.116 83 M CA -0.259 54.586 55.300 -0.759 0.000 1.022 83 M CB 1.086 33.109 32.600 -0.962 0.000 1.599 83 M HN 0.567 nan 8.290 nan 0.000 0.449 84 N N 0.553 119.136 118.700 -0.195 0.000 2.381 84 N HA 0.324 5.065 4.740 0.000 0.000 0.294 84 N C -0.395 175.120 175.510 0.008 0.000 1.216 84 N CA -0.493 52.509 53.050 -0.080 0.000 0.803 84 N CB 1.852 40.302 38.487 -0.061 0.000 1.372 84 N HN 0.629 nan 8.380 nan 0.000 0.500 85 S N 0.021 115.720 115.700 -0.002 0.000 3.550 85 S HA -0.172 4.298 4.470 0.000 0.000 0.372 85 S C 0.095 174.730 174.600 0.058 0.000 0.966 85 S CA 0.067 58.280 58.200 0.022 0.000 1.229 85 S CB -1.412 61.800 63.200 0.020 0.000 0.917 85 S HN 0.341 nan 8.310 nan 0.000 0.496 86 L N 1.493 122.745 121.223 0.049 0.000 2.467 86 L HA 0.320 4.660 4.340 0.000 0.000 0.270 86 L C 1.229 178.146 176.870 0.078 0.000 1.205 86 L CA 0.262 55.152 54.840 0.084 0.000 0.828 86 L CB 0.370 42.449 42.059 0.033 0.000 1.101 86 L HN 0.342 nan 8.230 nan 0.000 0.479 87 R N 1.309 121.871 120.500 0.104 0.000 2.939 87 R HA 0.543 4.883 4.340 0.000 0.000 0.254 87 R C 0.580 176.936 176.300 0.093 0.000 1.123 87 R CA -0.388 55.761 56.100 0.082 0.000 1.020 87 R CB 1.056 31.399 30.300 0.071 0.000 1.206 87 R HN 0.668 nan 8.270 nan 0.000 0.491 88 A N 1.100 123.967 122.820 0.079 0.000 1.873 88 A HA -0.164 4.156 4.320 0.000 0.000 0.215 88 A C 1.594 179.237 177.584 0.097 0.000 1.186 88 A CA 1.579 53.668 52.037 0.087 0.000 0.616 88 A CB -0.468 18.575 19.000 0.072 0.000 0.823 88 A HN 0.800 nan 8.150 nan 0.000 0.442 89 E N 0.117 120.369 120.200 0.086 0.000 2.516 89 E HA -0.134 4.216 4.350 0.000 0.000 0.199 89 E C -0.190 176.478 176.600 0.113 0.000 1.069 89 E CA 0.893 57.344 56.400 0.085 0.000 0.876 89 E CB -0.373 29.364 29.700 0.062 0.000 0.843 89 E HN 0.485 nan 8.360 nan 0.000 0.530 90 D N 1.272 121.765 120.400 0.155 0.000 2.340 90 D HA 0.012 4.652 4.640 0.000 0.000 0.220 90 D C -0.172 176.304 176.300 0.293 0.000 1.039 90 D CA 0.354 54.509 54.000 0.257 0.000 0.866 90 D CB 0.183 41.174 40.800 0.318 0.000 0.913 90 D HN 0.025 nan 8.370 nan 0.000 0.523 91 T N 1.412 116.083 114.554 0.195 0.000 2.751 91 T HA 0.494 4.844 4.350 0.000 0.000 0.290 91 T C 0.125 174.916 174.700 0.151 0.000 0.919 91 T CA -0.048 62.160 62.100 0.180 0.000 1.136 91 T CB 0.751 69.700 68.868 0.134 0.000 0.875 91 T HN 0.093 nan 8.240 nan 0.000 0.532 92 A N 3.320 126.249 122.820 0.182 0.000 2.564 92 A HA 0.676 4.996 4.320 0.000 0.000 0.291 92 A C -0.987 176.622 177.584 0.043 0.000 1.102 92 A CA -0.744 51.309 52.037 0.027 0.000 0.660 92 A CB 0.945 19.834 19.000 -0.185 0.000 1.283 92 A HN 0.522 nan 8.150 nan 0.000 0.430 93 V N 1.225 121.104 119.914 -0.059 0.000 2.461 93 V HA 0.325 4.445 4.120 0.000 0.000 0.275 93 V C -1.016 174.928 176.094 -0.250 0.000 1.047 93 V CA 0.167 62.405 62.300 -0.104 0.000 0.955 93 V CB 0.252 31.970 31.823 -0.175 0.000 0.988 93 V HN 0.631 nan 8.190 nan 0.000 0.471 94 Y N 4.595 124.822 120.300 -0.121 0.000 2.326 94 Y HA 0.530 5.080 4.550 0.000 0.000 0.337 94 Y C -0.197 175.692 175.900 -0.018 0.000 1.023 94 Y CA -0.394 57.738 58.100 0.053 0.000 1.143 94 Y CB 1.032 39.581 38.460 0.149 0.000 1.183 94 Y HN 0.524 nan 8.280 nan 0.000 0.485 95 Y N 2.107 122.702 120.300 0.492 0.000 2.377 95 Y HA 0.503 5.053 4.550 0.000 0.000 0.339 95 Y C 0.270 176.311 175.900 0.234 0.000 1.011 95 Y CA -1.180 57.168 58.100 0.412 0.000 1.093 95 Y CB 1.241 40.032 38.460 0.551 0.000 1.201 95 Y HN 0.721 nan 8.280 nan 0.000 0.455 96 c N 1.082 119.660 118.600 -0.037 0.000 2.358 96 c HA 1.026 5.596 4.570 0.000 0.000 0.354 96 c C -0.095 173.824 174.090 -0.284 0.000 1.183 96 c CA -0.583 55.336 56.329 -0.683 0.000 2.150 96 c CB 0.433 42.157 42.510 -1.309 0.000 2.361 96 c HN 1.062 nan 8.230 nan 0.000 0.535 97 A N 2.045 124.621 122.820 -0.407 0.000 2.608 97 A HA 0.909 5.229 4.320 0.000 0.000 0.292 97 A C -0.881 176.564 177.584 -0.232 0.000 1.066 97 A CA -0.828 50.935 52.037 -0.456 0.000 0.676 97 A CB 1.224 19.433 19.000 -1.318 0.000 1.277 97 A HN 1.338 nan 8.150 nan 0.000 0.413 98 R N -0.397 120.032 120.500 -0.118 0.000 2.740 98 R HA 0.732 5.072 4.340 0.000 0.000 0.282 98 R C -1.323 175.060 176.300 0.137 0.000 0.969 98 R CA -0.443 55.713 56.100 0.094 0.000 0.918 98 R CB 1.143 31.496 30.300 0.088 0.000 1.175 98 R HN 0.963 nan 8.270 nan 0.000 0.464 99 W N 3.066 124.473 121.300 0.179 0.000 2.478 99 W HA 0.735 5.395 4.660 0.000 0.000 0.318 99 W C -0.779 175.856 176.519 0.193 0.000 1.062 99 W CA -0.388 57.059 57.345 0.170 0.000 1.210 99 W CB 1.874 31.529 29.460 0.327 0.000 1.325 99 W HN 0.966 nan 8.180 nan 0.000 0.496 100 G N 2.595 110.788 108.800 -1.011 0.000 3.042 100 G HA2 0.181 4.141 3.960 0.000 0.000 0.278 100 G HA3 0.181 4.141 3.960 0.000 0.000 0.278 100 G C 0.028 174.052 174.900 -1.461 0.000 1.371 100 G CA -0.562 43.933 45.100 -1.008 0.000 1.009 100 G HN 0.699 nan 8.290 nan 0.000 0.523 101 H N 0.006 118.621 119.070 -0.758 0.000 2.495 101 H HA -0.096 4.460 4.556 0.000 0.000 0.287 101 H C 2.809 177.980 175.328 -0.262 0.000 1.033 101 H CA 1.586 57.358 56.048 -0.461 0.000 1.307 101 H CB 0.195 29.831 29.762 -0.209 0.000 1.401 101 H HN 0.473 nan 8.280 nan 0.000 0.555 102 S N 0.625 116.232 115.700 -0.154 0.000 2.407 102 S HA -0.131 4.339 4.470 0.000 0.000 0.235 102 S C 1.308 175.868 174.600 -0.066 0.000 1.036 102 S CA 1.380 59.527 58.200 -0.088 0.000 1.013 102 S CB -0.531 62.621 63.200 -0.079 0.000 0.820 102 S HN 0.419 nan 8.310 nan 0.000 0.476 103 T N 0.488 114.983 114.554 -0.099 0.000 2.930 103 T HA 0.657 5.007 4.350 0.000 0.000 0.290 103 T C -0.183 174.649 174.700 0.221 0.000 1.052 103 T CA -0.541 61.582 62.100 0.039 0.000 1.017 103 T CB 1.733 70.646 68.868 0.076 0.000 1.137 103 T HN 0.322 nan 8.240 nan 0.000 0.511 104 S N 0.853 116.650 115.700 0.161 0.000 2.593 104 S HA 0.466 4.936 4.470 0.000 0.000 0.269 104 S C -2.705 171.906 174.600 0.019 0.000 1.334 104 S CA -1.074 57.182 58.200 0.093 0.000 1.015 104 S CB -0.319 62.844 63.200 -0.062 0.000 0.912 104 S HN 0.538 nan 8.310 nan 0.000 0.541 105 P HA 0.130 nan 4.420 nan 0.000 0.272 105 P C -0.203 176.308 177.300 -1.314 0.000 1.230 105 P CA -0.416 61.655 63.100 -1.716 0.000 0.788 105 P CB -0.121 30.139 31.700 -2.401 0.000 0.949 106 W N -0.185 120.586 121.300 -0.881 0.000 6.741 106 W HA -0.252 4.408 4.660 0.000 0.000 0.374 106 W C 0.040 176.395 176.519 -0.274 0.000 1.275 106 W CA -0.097 56.909 57.345 -0.565 0.000 1.091 106 W CB -2.409 26.728 29.460 -0.537 0.000 2.360 106 W HN 0.309 nan 8.180 nan 0.000 1.706 107 A N 2.238 125.075 122.820 0.029 0.000 2.539 107 A HA 0.525 4.845 4.320 0.000 0.000 0.306 107 A C 0.593 178.284 177.584 0.178 0.000 1.392 107 A CA -0.484 51.612 52.037 0.099 0.000 1.060 107 A CB -0.402 18.641 19.000 0.072 0.000 1.134 107 A HN 0.352 nan 8.150 nan 0.000 0.542 108 M N 2.488 122.141 119.600 0.088 0.000 2.077 108 M HA 0.303 4.783 4.480 0.000 0.000 0.348 108 M C -0.425 175.919 176.300 0.074 0.000 1.252 108 M CA -0.542 54.760 55.300 0.002 0.000 1.096 108 M CB 0.793 33.205 32.600 -0.312 0.000 1.568 108 M HN 0.567 nan 8.290 nan 0.000 0.456 109 D N 1.950 122.368 120.400 0.029 0.000 2.367 109 D HA 0.006 4.646 4.640 0.000 0.000 0.207 109 D C -0.562 175.595 176.300 -0.238 0.000 1.034 109 D CA 0.638 54.601 54.000 -0.061 0.000 0.861 109 D CB -0.020 40.692 40.800 -0.146 0.000 0.943 109 D HN 0.633 nan 8.370 nan 0.000 0.515 110 Y N -0.671 119.661 120.300 0.053 0.000 2.391 110 Y HA 0.434 4.984 4.550 0.000 0.000 0.341 110 Y C -0.702 175.270 175.900 0.120 0.000 0.965 110 Y CA -1.193 56.973 58.100 0.110 0.000 1.067 110 Y CB 1.367 39.791 38.460 -0.060 0.000 1.199 110 Y HN -0.231 nan 8.280 nan 0.000 0.450 111 W N 0.753 122.129 121.300 0.126 0.000 2.894 111 W HA 0.755 5.415 4.660 0.000 0.000 0.345 111 W C 0.351 176.951 176.519 0.135 0.000 1.152 111 W CA -1.286 56.119 57.345 0.100 0.000 1.089 111 W CB 0.653 30.132 29.460 0.030 0.000 1.454 111 W HN 0.634 nan 8.180 nan 0.000 0.589 112 G N -0.060 108.983 108.800 0.406 0.000 2.557 112 G HA2 0.364 4.324 3.960 0.000 0.000 0.292 112 G HA3 0.364 4.324 3.960 0.000 0.000 0.292 112 G C 0.067 175.193 174.900 0.376 0.000 1.237 112 G CA -0.402 44.881 45.100 0.305 0.000 0.978 112 G HN 0.448 nan 8.290 nan 0.000 0.498 113 Q N -0.627 119.332 119.800 0.264 0.000 2.172 113 Q HA 0.360 4.700 4.340 0.000 0.000 0.200 113 Q C 1.184 177.341 176.000 0.262 0.000 0.964 113 Q CA 0.618 56.567 55.803 0.244 0.000 0.855 113 Q CB -0.311 28.513 28.738 0.144 0.000 0.918 113 Q HN 1.515 nan 8.270 nan 0.000 0.444 114 G N 0.060 108.939 108.800 0.132 0.000 2.911 114 G HA2 0.057 4.017 3.960 0.000 0.000 0.686 114 G HA3 0.057 4.017 3.960 0.000 0.000 0.686 114 G C -0.496 174.360 174.900 -0.073 0.000 1.136 114 G CA -0.500 44.481 45.100 -0.198 0.000 0.764 114 G HN 0.350 nan 8.290 nan 0.000 0.626 115 T N 0.636 115.174 114.554 -0.027 0.000 2.912 115 T HA 0.732 5.082 4.350 0.000 0.000 0.288 115 T C 0.320 175.037 174.700 0.028 0.000 1.030 115 T CA -0.924 61.185 62.100 0.015 0.000 1.020 115 T CB 2.430 71.327 68.868 0.048 0.000 1.056 115 T HN 0.950 nan 8.240 nan 0.000 0.480 116 L N 2.836 124.068 121.223 0.014 0.000 2.259 116 L HA 0.448 4.788 4.340 0.000 0.000 0.288 116 L C -0.895 176.000 176.870 0.042 0.000 1.051 116 L CA -0.736 54.122 54.840 0.030 0.000 0.824 116 L CB 0.670 42.719 42.059 -0.016 0.000 1.206 116 L HN 0.537 nan 8.230 nan 0.000 0.429 117 V N 4.073 124.059 119.914 0.121 0.000 2.368 117 V HA 0.204 4.324 4.120 0.000 0.000 0.266 117 V C 0.535 176.682 176.094 0.090 0.000 1.045 117 V CA -0.219 62.118 62.300 0.063 0.000 0.899 117 V CB 1.377 33.184 31.823 -0.027 0.000 1.006 117 V HN 0.804 nan 8.190 nan 0.000 0.470 118 T N 4.795 119.372 114.554 0.038 0.000 2.791 118 T HA 0.552 4.902 4.350 0.000 0.000 0.288 118 T C -0.770 173.977 174.700 0.078 0.000 0.999 118 T CA -0.510 61.621 62.100 0.053 0.000 0.952 118 T CB 1.193 70.052 68.868 -0.014 0.000 0.938 118 T HN 0.259 nan 8.240 nan 0.000 0.444 119 V N 4.916 124.893 119.914 0.106 0.000 2.318 119 V HA 0.691 4.811 4.120 0.000 0.000 0.271 119 V C 0.319 176.494 176.094 0.134 0.000 1.030 119 V CA -0.444 61.917 62.300 0.102 0.000 0.844 119 V CB 0.668 32.546 31.823 0.091 0.000 1.015 119 V HN 0.995 nan 8.190 nan 0.000 0.460 120 S N 2.548 118.336 115.700 0.147 0.000 2.533 120 S HA 0.353 4.823 4.470 0.000 0.000 0.271 120 S C 0.760 175.428 174.600 0.112 0.000 1.143 120 S CA -0.178 58.123 58.200 0.168 0.000 0.891 120 S CB 2.160 65.562 63.200 0.337 0.000 1.105 120 S HN 0.723 nan 8.310 nan 0.000 0.468 121 S N 1.857 117.593 115.700 0.061 0.000 2.607 121 S HA 0.282 4.752 4.470 0.000 0.000 0.224 121 S C 0.921 175.525 174.600 0.006 0.000 0.969 121 S CA 0.224 58.442 58.200 0.029 0.000 0.927 121 S CB -0.269 62.936 63.200 0.009 0.000 0.772 121 S HN 0.927 nan 8.310 nan 0.000 0.533 122 A N 1.869 124.682 122.820 -0.011 0.000 2.346 122 A HA 0.607 4.927 4.320 0.000 0.000 0.252 122 A C 0.514 178.098 177.584 -0.001 0.000 1.089 122 A CA -0.423 51.535 52.037 -0.130 0.000 0.797 122 A CB 0.276 18.963 19.000 -0.522 0.000 1.047 122 A HN 0.310 nan 8.150 nan 0.000 0.494 123 S N -0.553 115.126 115.700 -0.035 0.000 2.690 123 S HA 0.534 5.004 4.470 0.000 0.000 0.291 123 S C -0.005 174.706 174.600 0.185 0.000 1.138 123 S CA -0.524 57.719 58.200 0.072 0.000 1.013 123 S CB 1.385 64.605 63.200 0.032 0.000 1.053 123 S HN 0.708 nan 8.310 nan 0.000 0.539 124 T N 3.176 117.853 114.554 0.206 0.000 2.794 124 T HA 0.319 4.669 4.350 0.000 0.000 0.296 124 T C -0.199 174.642 174.700 0.236 0.000 0.949 124 T CA -0.221 62.044 62.100 0.274 0.000 1.101 124 T CB 0.114 69.097 68.868 0.191 0.000 0.905 124 T HN 0.149 nan 8.240 nan 0.000 0.516 125 K N 2.304 122.888 120.400 0.306 0.000 2.426 125 K HA 0.507 4.827 4.320 0.000 0.000 0.254 125 K C 0.268 177.002 176.600 0.224 0.000 0.936 125 K CA -0.596 55.821 56.287 0.218 0.000 0.801 125 K CB 1.926 34.523 32.500 0.160 0.000 1.139 125 K HN 0.765 nan 8.250 nan 0.000 0.424 126 G N 4.142 113.039 108.800 0.162 0.000 2.467 126 G HA2 0.329 4.289 3.960 0.000 0.000 0.257 126 G HA3 0.329 4.289 3.960 0.000 0.000 0.257 126 G C -2.284 172.589 174.900 -0.045 0.000 1.227 126 G CA -0.710 44.425 45.100 0.058 0.000 0.835 126 G HN 0.300 nan 8.290 nan 0.000 0.556 127 P HA 0.308 nan 4.420 nan 0.000 0.278 127 P C -0.494 176.719 177.300 -0.144 0.000 1.258 127 P CA -0.521 62.521 63.100 -0.096 0.000 0.811 127 P CB 1.533 33.135 31.700 -0.163 0.000 1.063 128 S N -0.260 115.320 115.700 -0.200 0.000 2.525 128 S HA 0.429 4.899 4.470 0.000 0.000 0.290 128 S C -0.070 174.153 174.600 -0.628 0.000 1.152 128 S CA -0.689 57.257 58.200 -0.422 0.000 1.072 128 S CB 0.948 63.849 63.200 -0.499 0.000 1.027 128 S HN 0.216 nan 8.310 nan 0.000 0.500 129 V N 3.796 123.339 119.914 -0.618 0.000 2.384 129 V HA 0.496 4.616 4.120 0.000 0.000 0.287 129 V C -1.201 174.603 176.094 -0.484 0.000 1.020 129 V CA -0.516 61.510 62.300 -0.456 0.000 0.850 129 V CB 0.399 32.077 31.823 -0.241 0.000 0.987 129 V HN 0.735 nan 8.190 nan 0.000 0.436 130 F N 5.309 125.274 119.950 0.025 0.000 2.495 130 F HA 0.593 5.120 4.527 0.000 0.000 0.327 130 F C -2.175 173.656 175.800 0.051 0.000 1.103 130 F CA -3.190 54.831 58.000 0.034 0.000 0.949 130 F CB 1.400 40.421 39.000 0.036 0.000 1.142 130 F HN 0.287 nan 8.300 nan 0.000 0.457 131 P HA 0.054 nan 4.420 nan 0.000 0.265 131 P C -0.474 176.935 177.300 0.182 0.000 1.187 131 P CA 0.245 63.461 63.100 0.194 0.000 0.766 131 P CB 0.485 32.282 31.700 0.161 0.000 0.820 132 L N 2.289 123.622 121.223 0.183 0.000 2.426 132 L HA 0.424 4.764 4.340 0.000 0.000 0.255 132 L C 0.541 177.482 176.870 0.118 0.000 1.080 132 L CA -0.781 54.144 54.840 0.141 0.000 0.960 132 L CB 0.462 42.609 42.059 0.147 0.000 1.326 132 L HN 0.390 nan 8.230 nan 0.000 0.441 133 A N 4.502 127.380 122.820 0.097 0.000 2.425 133 A HA 0.533 4.853 4.320 0.000 0.000 0.249 133 A C -1.738 175.880 177.584 0.055 0.000 1.084 133 A CA -0.807 51.281 52.037 0.084 0.000 0.781 133 A CB -0.180 18.864 19.000 0.075 0.000 1.019 133 A HN 0.397 nan 8.150 nan 0.000 0.490 134 P HA 0.200 nan 4.420 nan 0.000 0.291 134 P C 0.178 177.491 177.300 0.023 0.000 1.287 134 P CA -0.188 62.924 63.100 0.021 0.000 0.767 134 P CB 0.517 32.227 31.700 0.016 0.000 1.290 135 S N -2.363 113.345 115.700 0.015 0.000 2.715 135 S HA 0.609 5.079 4.470 0.000 0.000 0.307 135 S C -0.393 174.216 174.600 0.015 0.000 1.119 135 S CA -0.508 57.701 58.200 0.014 0.000 0.937 135 S CB 0.961 64.166 63.200 0.009 0.000 1.150 135 S HN 0.587 nan 8.310 nan 0.000 0.521 143 T N -0.254 114.294 114.554 -0.010 0.000 3.172 143 T HA 0.719 5.069 4.350 0.000 0.000 0.320 143 T C -0.304 174.380 174.700 -0.027 0.000 1.085 143 T CA 0.382 62.470 62.100 -0.021 0.000 1.052 143 T CB 1.413 70.268 68.868 -0.022 0.000 1.107 143 T HN 1.526 nan 8.240 nan 0.000 0.458 144 A N 2.171 124.965 122.820 -0.043 0.000 2.356 144 A HA 0.984 5.304 4.320 0.000 0.000 0.323 144 A C -0.288 177.243 177.584 -0.087 0.000 1.119 144 A CA -0.750 51.257 52.037 -0.050 0.000 0.790 144 A CB 1.200 20.177 19.000 -0.038 0.000 1.273 144 A HN 1.057 nan 8.150 nan 0.000 0.452 145 A N 0.607 123.386 122.820 -0.069 0.000 2.324 145 A HA 0.781 5.101 4.320 0.000 0.000 0.330 145 A C -0.485 177.044 177.584 -0.093 0.000 1.165 145 A CA -0.391 51.592 52.037 -0.090 0.000 0.813 145 A CB 0.341 19.321 19.000 -0.032 0.000 1.197 145 A HN 1.810 nan 8.150 nan 0.000 0.484 146 L N -0.538 120.594 121.223 -0.152 0.000 2.397 146 L HA 1.091 5.432 4.340 0.000 0.000 0.251 146 L C 0.127 176.972 176.870 -0.042 0.000 1.064 146 L CA -0.120 54.667 54.840 -0.089 0.000 0.859 146 L CB 1.363 43.348 42.059 -0.124 0.000 1.468 146 L HN 1.181 nan 8.230 nan 0.000 0.411 147 G N -1.746 107.149 108.800 0.158 0.000 2.570 147 G HA2 0.573 4.533 3.960 0.000 0.000 0.310 147 G HA3 0.573 4.533 3.960 0.000 0.000 0.310 147 G C -2.061 173.110 174.900 0.453 0.000 1.266 147 G CA -0.297 45.021 45.100 0.362 0.000 0.825 147 G HN 0.794 nan 8.290 nan 0.000 0.483 148 c N -0.474 118.349 118.600 0.371 0.000 2.832 148 c HA 0.563 5.133 4.570 0.000 0.000 0.383 148 c C -1.060 173.138 174.090 0.181 0.000 1.046 148 c CA -0.583 55.878 56.329 0.219 0.000 1.242 148 c CB 0.558 43.114 42.510 0.078 0.000 1.693 148 c HN 0.788 nan 8.230 nan 0.000 0.497 149 L N 5.705 127.026 121.223 0.164 0.000 2.264 149 L HA 0.623 4.963 4.340 0.000 0.000 0.287 149 L C -0.416 176.509 176.870 0.093 0.000 1.039 149 L CA 0.176 55.114 54.840 0.164 0.000 0.829 149 L CB 1.030 43.227 42.059 0.230 0.000 1.211 149 L HN 0.495 nan 8.230 nan 0.000 0.427 150 V N 6.020 125.983 119.914 0.082 0.000 2.353 150 V HA 0.369 4.489 4.120 0.000 0.000 0.264 150 V C 0.211 176.396 176.094 0.151 0.000 1.049 150 V CA -0.458 61.859 62.300 0.027 0.000 0.896 150 V CB 0.547 32.359 31.823 -0.019 0.000 1.025 150 V HN 0.766 nan 8.190 nan 0.000 0.475 151 K N 3.690 124.152 120.400 0.103 0.000 2.375 151 K HA 0.409 4.729 4.320 0.000 0.000 0.249 151 K C -0.694 176.003 176.600 0.162 0.000 0.942 151 K CA -0.593 55.798 56.287 0.172 0.000 0.806 151 K CB 1.411 34.029 32.500 0.198 0.000 1.227 151 K HN 0.587 nan 8.250 nan 0.000 0.430 152 D N 2.430 122.913 120.400 0.138 0.000 2.990 152 D HA -0.202 4.438 4.640 0.000 0.000 0.245 152 D C -1.455 174.921 176.300 0.127 0.000 1.120 152 D CA 1.428 55.476 54.000 0.081 0.000 0.838 152 D CB -0.969 39.877 40.800 0.076 0.000 1.000 152 D HN 0.547 nan 8.370 nan 0.000 0.420 153 Y N -1.106 119.230 120.300 0.060 0.000 2.609 153 Y HA 0.809 5.359 4.550 0.000 0.000 0.342 153 Y C -1.426 174.650 175.900 0.294 0.000 1.058 153 Y CA -1.547 56.568 58.100 0.024 0.000 1.055 153 Y CB 1.734 40.023 38.460 -0.286 0.000 1.292 153 Y HN -0.024 nan 8.280 nan 0.000 0.476 154 F N 2.805 122.955 119.950 0.333 0.000 2.680 154 F HA 0.571 5.098 4.527 0.000 0.000 0.315 154 F C -3.045 173.011 175.800 0.427 0.000 1.099 154 F CA -1.650 56.565 58.000 0.359 0.000 1.033 154 F CB 2.059 41.166 39.000 0.178 0.000 1.285 154 F HN 0.472 nan 8.300 nan 0.000 0.457 155 P HA 0.228 nan 4.420 nan 0.000 0.306 155 P C -0.855 176.410 177.300 -0.059 0.000 1.309 155 P CA -0.189 62.489 63.100 -0.703 0.000 0.759 155 P CB 0.996 32.309 31.700 -0.644 0.000 1.314 156 E N 0.127 120.170 120.200 -0.261 0.000 2.392 156 E HA 0.202 4.553 4.350 0.000 0.000 0.256 156 E C -1.818 174.738 176.600 -0.074 0.000 1.145 156 E CA -0.858 55.471 56.400 -0.119 0.000 0.929 156 E CB -0.185 29.303 29.700 -0.354 0.000 0.998 156 E HN 0.426 nan 8.360 nan 0.000 0.442 157 P HA 0.356 nan 4.420 nan 0.000 0.290 157 P C -0.992 176.315 177.300 0.011 0.000 1.302 157 P CA -0.654 62.444 63.100 -0.004 0.000 0.893 157 P CB 1.471 33.151 31.700 -0.034 0.000 1.272 158 V N 0.318 120.203 119.914 -0.048 0.000 2.680 158 V HA 0.558 4.678 4.120 0.000 0.000 0.309 158 V C -0.070 175.976 176.094 -0.080 0.000 1.052 158 V CA -0.317 61.895 62.300 -0.147 0.000 0.908 158 V CB 2.054 33.588 31.823 -0.481 0.000 1.001 158 V HN 0.853 nan 8.190 nan 0.000 0.431 159 T N 1.929 116.437 114.554 -0.076 0.000 2.809 159 T HA 0.753 5.103 4.350 0.000 0.000 0.284 159 T C -0.918 173.740 174.700 -0.071 0.000 0.992 159 T CA -0.629 61.441 62.100 -0.050 0.000 0.957 159 T CB 1.364 70.212 68.868 -0.034 0.000 0.942 159 T HN 0.296 nan 8.240 nan 0.000 0.439 160 V N 3.873 123.756 119.914 -0.052 0.000 2.459 160 V HA 0.788 4.908 4.120 0.000 0.000 0.295 160 V C 0.304 176.362 176.094 -0.060 0.000 1.029 160 V CA -0.534 61.709 62.300 -0.096 0.000 0.874 160 V CB 1.584 33.371 31.823 -0.061 0.000 0.985 160 V HN 1.235 nan 8.190 nan 0.000 0.438 161 S N 3.273 118.891 115.700 -0.137 0.000 2.632 161 S HA 0.775 5.245 4.470 0.000 0.000 0.289 161 S C -1.692 172.805 174.600 -0.172 0.000 1.115 161 S CA -0.824 57.355 58.200 -0.036 0.000 0.889 161 S CB 1.753 64.949 63.200 -0.007 0.000 1.116 161 S HN 0.495 nan 8.310 nan 0.000 0.486 162 W N 0.994 122.310 121.300 0.027 0.000 2.532 162 W HA 0.568 5.228 4.660 0.000 0.000 0.321 162 W C -0.081 176.471 176.519 0.055 0.000 1.037 162 W CA -0.073 57.302 57.345 0.051 0.000 1.220 162 W CB 0.887 30.384 29.460 0.061 0.000 1.361 162 W HN 0.880 nan 8.180 nan 0.000 0.468 163 N N 1.920 120.763 118.700 0.238 0.000 2.756 163 N HA -0.233 4.507 4.740 0.000 0.000 0.248 163 N C 0.248 175.813 175.510 0.093 0.000 1.062 163 N CA 1.483 54.633 53.050 0.167 0.000 0.696 163 N CB -1.626 36.988 38.487 0.211 0.000 0.946 163 N HN 0.502 nan 8.380 nan 0.000 0.548 164 S N -2.579 113.150 115.700 0.049 0.000 3.445 164 S HA -0.170 4.300 4.470 0.000 0.000 0.319 164 S C 1.158 175.783 174.600 0.043 0.000 1.209 164 S CA 1.888 60.104 58.200 0.027 0.000 0.934 164 S CB -1.640 61.571 63.200 0.019 0.000 0.999 164 S HN 1.816 nan 8.310 nan 0.000 0.582 165 G N -0.417 108.428 108.800 0.075 0.000 2.160 165 G HA2 -0.016 3.944 3.960 0.000 0.000 0.244 165 G HA3 -0.016 3.944 3.960 0.000 0.000 0.244 165 G C 0.342 175.288 174.900 0.077 0.000 1.022 165 G CA 0.483 45.633 45.100 0.083 0.000 0.741 165 G HN 1.787 nan 8.290 nan 0.000 0.508 166 A N -1.027 121.846 122.820 0.088 0.000 2.423 166 A HA 0.720 5.040 4.320 0.000 0.000 0.246 166 A C 0.425 178.061 177.584 0.087 0.000 1.278 166 A CA 0.620 52.700 52.037 0.070 0.000 0.903 166 A CB 0.381 19.414 19.000 0.054 0.000 0.997 166 A HN 1.259 nan 8.150 nan 0.000 0.510 167 L N 0.381 121.679 121.223 0.126 0.000 2.404 167 L HA 0.552 4.892 4.340 0.000 0.000 0.272 167 L C 0.733 177.664 176.870 0.101 0.000 0.980 167 L CA 0.639 55.550 54.840 0.118 0.000 0.836 167 L CB 1.794 43.964 42.059 0.184 0.000 1.238 167 L HN 0.247 nan 8.230 nan 0.000 0.408 168 T N -1.214 113.362 114.554 0.036 0.000 3.057 168 T HA 0.155 4.505 4.350 0.000 0.000 0.254 168 T C 0.782 175.447 174.700 -0.058 0.000 0.965 168 T CA 0.336 62.442 62.100 0.010 0.000 0.978 168 T CB -0.099 68.779 68.868 0.017 0.000 1.169 168 T HN 0.422 nan 8.240 nan 0.000 0.489 169 S N 1.407 117.072 115.700 -0.058 0.000 2.555 169 S HA 0.412 4.882 4.470 0.000 0.000 0.293 169 S C 1.541 176.049 174.600 -0.153 0.000 1.248 169 S CA 0.943 59.090 58.200 -0.088 0.000 1.096 169 S CB -0.833 62.333 63.200 -0.057 0.000 0.881 169 S HN 1.405 nan 8.310 nan 0.000 0.498 170 G N 3.161 111.835 108.800 -0.210 0.000 2.136 170 G HA2 -0.214 3.746 3.960 0.000 0.000 0.242 170 G HA3 -0.214 3.746 3.960 0.000 0.000 0.242 170 G C 0.045 174.690 174.900 -0.425 0.000 0.989 170 G CA 0.017 44.941 45.100 -0.294 0.000 0.682 170 G HN 0.858 nan 8.290 nan 0.000 0.522 171 V N 2.359 122.036 119.914 -0.396 0.000 2.546 171 V HA 0.506 4.626 4.120 0.000 0.000 0.284 171 V C 0.285 176.107 176.094 -0.453 0.000 1.050 171 V CA -0.544 61.544 62.300 -0.354 0.000 0.981 171 V CB 1.313 33.045 31.823 -0.151 0.000 0.990 171 V HN 0.356 nan 8.190 nan 0.000 0.474 172 H N 2.184 121.196 119.070 -0.096 0.000 2.547 172 H HA 0.468 5.024 4.556 0.000 0.000 0.342 172 H C -0.463 174.802 175.328 -0.104 0.000 1.048 172 H CA -0.451 55.478 56.048 -0.199 0.000 1.204 172 H CB 2.062 31.587 29.762 -0.395 0.000 1.493 172 H HN 0.572 nan 8.280 nan 0.000 0.511 173 T N 4.528 119.091 114.554 0.015 0.000 2.786 173 T HA 0.334 4.684 4.350 0.000 0.000 0.283 173 T C 0.102 174.822 174.700 0.033 0.000 0.992 173 T CA -0.575 61.603 62.100 0.130 0.000 0.954 173 T CB 0.410 69.364 68.868 0.143 0.000 0.934 173 T HN 0.162 nan 8.240 nan 0.000 0.440 174 F N 2.907 122.932 119.950 0.125 0.000 2.375 174 F HA 0.407 4.934 4.527 0.000 0.000 0.333 174 F C -1.683 174.171 175.800 0.091 0.000 1.104 174 F CA -2.422 55.635 58.000 0.094 0.000 1.149 174 F CB -0.063 38.988 39.000 0.084 0.000 1.190 174 F HN 0.324 nan 8.300 nan 0.000 0.533 175 P HA -0.060 nan 4.420 nan 0.000 0.260 175 P C -0.665 176.760 177.300 0.208 0.000 1.147 175 P CA 0.184 63.392 63.100 0.182 0.000 0.758 175 P CB 0.065 31.863 31.700 0.163 0.000 0.744 176 A N 3.494 126.417 122.820 0.173 0.000 2.406 176 A HA 0.435 4.755 4.320 0.000 0.000 0.243 176 A C -0.037 177.690 177.584 0.238 0.000 1.082 176 A CA -0.096 52.068 52.037 0.211 0.000 0.786 176 A CB 0.216 19.306 19.000 0.149 0.000 1.029 176 A HN 0.398 nan 8.150 nan 0.000 0.495 177 V N 0.362 120.439 119.914 0.273 0.000 2.656 177 V HA 0.430 4.550 4.120 0.000 0.000 0.307 177 V C -0.079 176.111 176.094 0.160 0.000 1.051 177 V CA -0.823 61.602 62.300 0.209 0.000 0.893 177 V CB 1.543 33.430 31.823 0.108 0.000 0.999 177 V HN 0.805 nan 8.190 nan 0.000 0.426 178 L N 3.678 124.926 121.223 0.043 0.000 2.325 178 L HA 0.361 4.701 4.340 0.000 0.000 0.284 178 L C 0.327 177.099 176.870 -0.163 0.000 1.089 178 L CA 0.123 54.807 54.840 -0.259 0.000 0.836 178 L CB 1.064 43.005 42.059 -0.197 0.000 1.184 178 L HN 0.861 nan 8.230 nan 0.000 0.444 179 Q N 1.447 121.131 119.800 -0.193 0.000 2.340 179 Q HA 0.040 4.380 4.340 0.000 0.000 0.249 179 Q C 1.397 177.330 176.000 -0.112 0.000 0.957 179 Q CA 0.035 55.770 55.803 -0.112 0.000 0.882 179 Q CB 1.248 29.933 28.738 -0.089 0.000 1.235 179 Q HN 0.783 nan 8.270 nan 0.000 0.439 180 S N -0.028 115.629 115.700 -0.072 0.000 2.484 180 S HA -0.236 4.234 4.470 0.000 0.000 0.250 180 S C 1.694 176.249 174.600 -0.076 0.000 0.995 180 S CA 1.493 59.654 58.200 -0.063 0.000 0.967 180 S CB -0.356 62.819 63.200 -0.042 0.000 0.752 180 S HN 0.702 nan 8.310 nan 0.000 0.517 181 S N 0.635 116.282 115.700 -0.088 0.000 2.470 181 S HA 0.383 4.853 4.470 0.000 0.000 0.225 181 S C 1.708 176.225 174.600 -0.137 0.000 1.006 181 S CA 0.641 58.784 58.200 -0.094 0.000 0.934 181 S CB -0.731 62.423 63.200 -0.077 0.000 0.778 181 S HN 1.598 nan 8.310 nan 0.000 0.517 182 G N 0.195 108.890 108.800 -0.175 0.000 2.141 182 G HA2 -0.167 3.793 3.960 0.000 0.000 0.231 182 G HA3 -0.167 3.793 3.960 0.000 0.000 0.231 182 G C -0.312 174.415 174.900 -0.288 0.000 0.984 182 G CA 0.172 45.130 45.100 -0.236 0.000 0.660 182 G HN 0.506 nan 8.290 nan 0.000 0.525 183 L N -0.101 120.978 121.223 -0.239 0.000 2.334 183 L HA 0.759 5.099 4.340 0.000 0.000 0.273 183 L C 0.358 177.030 176.870 -0.330 0.000 1.013 183 L CA -1.414 53.318 54.840 -0.180 0.000 0.816 183 L CB 1.022 43.032 42.059 -0.081 0.000 1.278 183 L HN 0.102 nan 8.230 nan 0.000 0.431 184 Y N 0.237 120.350 120.300 -0.312 0.000 2.316 184 Y HA 0.584 5.135 4.550 0.000 0.000 0.324 184 Y C 0.573 176.167 175.900 -0.511 0.000 1.267 184 Y CA -0.112 57.672 58.100 -0.526 0.000 1.311 184 Y CB 1.748 39.652 38.460 -0.927 0.000 1.267 184 Y HN 0.573 nan 8.280 nan 0.000 0.516 185 S N 2.679 118.380 115.700 0.002 0.000 2.543 185 S HA 0.763 5.233 4.470 0.000 0.000 0.271 185 S C -1.762 172.986 174.600 0.247 0.000 1.148 185 S CA -0.824 57.481 58.200 0.175 0.000 0.914 185 S CB 0.838 64.110 63.200 0.119 0.000 1.096 185 S HN 0.680 nan 8.310 nan 0.000 0.471 186 L N 0.137 121.546 121.223 0.310 0.000 2.341 186 L HA 1.009 5.349 4.340 0.000 0.000 0.254 186 L C -0.659 176.333 176.870 0.205 0.000 1.040 186 L CA -0.699 54.289 54.840 0.247 0.000 0.837 186 L CB 1.370 43.598 42.059 0.281 0.000 1.425 186 L HN 0.587 nan 8.230 nan 0.000 0.414 187 S N -0.027 115.803 115.700 0.217 0.000 2.521 187 S HA 0.750 5.220 4.470 0.000 0.000 0.295 187 S C -0.791 174.047 174.600 0.397 0.000 1.098 187 S CA -0.590 57.746 58.200 0.227 0.000 0.999 187 S CB 1.543 64.795 63.200 0.086 0.000 1.034 187 S HN 0.809 nan 8.310 nan 0.000 0.483 188 S N 1.946 117.871 115.700 0.376 0.000 2.473 188 S HA 0.783 5.253 4.470 0.000 0.000 0.307 188 S C -0.996 173.923 174.600 0.531 0.000 1.094 188 S CA -0.455 58.032 58.200 0.479 0.000 1.070 188 S CB 0.768 64.251 63.200 0.471 0.000 1.019 188 S HN 0.504 nan 8.310 nan 0.000 0.480 189 V N 4.589 124.743 119.914 0.400 0.000 2.789 189 V HA 0.793 4.913 4.120 0.000 0.000 0.311 189 V C -0.934 175.102 176.094 -0.096 0.000 1.073 189 V CA -0.533 61.887 62.300 0.200 0.000 0.921 189 V CB 2.123 34.150 31.823 0.339 0.000 1.009 189 V HN 0.706 nan 8.190 nan 0.000 0.426 190 V N 4.735 124.433 119.914 -0.360 0.000 2.668 190 V HA 0.675 4.795 4.120 0.000 0.000 0.304 190 V C -0.130 175.724 176.094 -0.400 0.000 1.071 190 V CA 0.054 62.049 62.300 -0.509 0.000 0.894 190 V CB 2.546 33.800 31.823 -0.949 0.000 1.008 190 V HN 1.076 nan 8.190 nan 0.000 0.425 191 T N 4.434 118.826 114.554 -0.271 0.000 2.856 191 T HA 0.740 5.090 4.350 0.000 0.000 0.292 191 T C -0.277 174.280 174.700 -0.237 0.000 0.980 191 T CA 0.099 62.075 62.100 -0.207 0.000 1.091 191 T CB 1.248 70.052 68.868 -0.107 0.000 0.936 191 T HN 1.804 nan 8.240 nan 0.000 0.503 192 V N -0.169 119.614 119.914 -0.219 0.000 3.049 192 V HA 0.809 4.929 4.120 0.000 0.000 0.309 192 V C -3.034 173.014 176.094 -0.077 0.000 1.148 192 V CA -3.043 59.155 62.300 -0.171 0.000 0.990 192 V CB 1.908 33.553 31.823 -0.297 0.000 1.039 192 V HN 0.787 nan 8.190 nan 0.000 0.430 193 P HA 0.172 nan 4.420 nan 0.000 0.268 193 P C 0.858 178.167 177.300 0.014 0.000 1.205 193 P CA 0.389 63.489 63.100 -0.001 0.000 0.771 193 P CB 1.130 32.839 31.700 0.016 0.000 0.858 194 S N 2.105 117.811 115.700 0.009 0.000 2.368 194 S HA -0.185 4.285 4.470 0.000 0.000 0.225 194 S C 1.969 176.589 174.600 0.034 0.000 1.030 194 S CA 1.699 59.910 58.200 0.019 0.000 0.999 194 S CB -1.520 61.687 63.200 0.011 0.000 0.844 194 S HN 0.653 nan 8.310 nan 0.000 0.459 195 S N 2.813 118.530 115.700 0.028 0.000 2.407 195 S HA -0.196 4.274 4.470 0.000 0.000 0.235 195 S C 1.972 176.597 174.600 0.041 0.000 1.036 195 S CA 1.453 59.671 58.200 0.029 0.000 1.013 195 S CB -0.995 62.217 63.200 0.021 0.000 0.820 195 S HN 0.753 nan 8.310 nan 0.000 0.476 196 S N 0.684 116.420 115.700 0.060 0.000 2.527 196 S HA 0.166 4.636 4.470 0.000 0.000 0.222 196 S C 0.540 175.207 174.600 0.111 0.000 0.985 196 S CA -0.387 57.861 58.200 0.080 0.000 0.921 196 S CB -0.641 62.628 63.200 0.115 0.000 0.772 196 S HN 0.266 nan 8.310 nan 0.000 0.529 197 L N 2.933 124.230 121.223 0.122 0.000 2.584 197 L HA 0.387 4.728 4.340 0.000 0.000 0.272 197 L C 1.458 178.378 176.870 0.083 0.000 1.195 197 L CA 1.456 56.379 54.840 0.139 0.000 0.920 197 L CB -0.404 41.715 42.059 0.100 0.000 1.173 197 L HN 0.556 nan 8.230 nan 0.000 0.489 198 G N 2.076 110.920 108.800 0.074 0.000 2.147 198 G HA2 -0.329 3.631 3.960 0.000 0.000 0.244 198 G HA3 -0.329 3.631 3.960 0.000 0.000 0.244 198 G C 0.654 175.562 174.900 0.014 0.000 1.005 198 G CA 0.838 45.960 45.100 0.038 0.000 0.713 198 G HN 0.862 nan 8.290 nan 0.000 0.515 199 T N -4.750 109.805 114.554 0.001 0.000 3.010 199 T HA 0.469 4.819 4.350 0.000 0.000 0.253 199 T C 0.620 175.283 174.700 -0.062 0.000 0.939 199 T CA 0.848 62.937 62.100 -0.018 0.000 0.910 199 T CB 0.635 69.500 68.868 -0.005 0.000 1.226 199 T HN 0.354 nan 8.240 nan 0.000 0.508 200 Q N 2.712 122.451 119.800 -0.103 0.000 2.222 200 Q HA 0.591 4.931 4.340 0.000 0.000 0.252 200 Q C -0.927 174.835 176.000 -0.397 0.000 0.926 200 Q CA -0.139 55.494 55.803 -0.284 0.000 0.899 200 Q CB 1.515 30.024 28.738 -0.382 0.000 1.250 200 Q HN 0.444 nan 8.270 nan 0.000 0.441 201 T N 1.963 116.249 114.554 -0.448 0.000 2.867 201 T HA 0.528 4.878 4.350 0.000 0.000 0.282 201 T C -0.936 173.455 174.700 -0.514 0.000 1.000 201 T CA -0.367 61.541 62.100 -0.321 0.000 1.042 201 T CB 0.506 69.296 68.868 -0.131 0.000 0.973 201 T HN 0.387 nan 8.240 nan 0.000 0.465 202 Y N 2.533 122.917 120.300 0.140 0.000 2.749 202 Y HA 0.412 4.962 4.550 0.000 0.000 0.343 202 Y C 0.372 176.453 175.900 0.302 0.000 1.015 202 Y CA -1.493 56.761 58.100 0.257 0.000 1.270 202 Y CB 0.425 39.035 38.460 0.250 0.000 1.097 202 Y HN 0.692 nan 8.280 nan 0.000 0.571 203 I N 1.863 122.607 120.570 0.290 0.000 2.440 203 I HA 0.619 4.789 4.170 0.000 0.000 0.294 203 I C -0.225 175.883 176.117 -0.016 0.000 0.995 203 I CA -0.521 60.852 61.300 0.121 0.000 1.306 203 I CB 1.008 39.031 38.000 0.038 0.000 1.407 203 I HN 0.646 nan 8.210 nan 0.000 0.501 204 c N 4.801 123.188 118.600 -0.356 0.000 2.345 204 c HA 0.605 5.175 4.570 0.000 0.000 0.323 204 c C -0.574 173.219 174.090 -0.495 0.000 1.276 204 c CA -0.663 55.135 56.329 -0.885 0.000 1.543 204 c CB -0.266 41.152 42.510 -1.820 0.000 2.211 204 c HN 0.905 nan 8.230 nan 0.000 0.493 205 N N 3.221 121.680 118.700 -0.402 0.000 2.439 205 N HA 0.529 5.269 4.740 0.000 0.000 0.249 205 N C -0.615 174.757 175.510 -0.230 0.000 1.003 205 N CA -0.504 52.405 53.050 -0.235 0.000 0.942 205 N CB 1.556 39.956 38.487 -0.145 0.000 1.115 205 N HN 0.626 nan 8.380 nan 0.000 0.505 206 V N 2.106 121.903 119.914 -0.196 0.000 2.617 206 V HA 0.386 4.506 4.120 0.000 0.000 0.298 206 V C -0.045 175.977 176.094 -0.120 0.000 1.048 206 V CA -0.690 61.508 62.300 -0.170 0.000 0.964 206 V CB 1.450 33.164 31.823 -0.183 0.000 1.004 206 V HN 0.742 nan 8.190 nan 0.000 0.466 207 N N 1.579 120.217 118.700 -0.104 0.000 2.480 207 N HA 0.282 5.022 4.740 0.000 0.000 0.289 207 N C -1.642 173.849 175.510 -0.032 0.000 1.073 207 N CA -0.462 52.550 53.050 -0.064 0.000 0.885 207 N CB 1.482 39.934 38.487 -0.058 0.000 1.421 207 N HN 0.818 nan 8.380 nan 0.000 0.503 208 H N 2.564 121.550 119.070 -0.141 0.000 2.643 208 H HA 0.315 4.871 4.556 0.000 0.000 0.259 208 H C 0.614 175.895 175.328 -0.078 0.000 1.298 208 H CA -0.279 55.685 56.048 -0.140 0.000 1.301 208 H CB 0.687 30.360 29.762 -0.148 0.000 1.422 208 H HN 0.404 nan 8.280 nan 0.000 0.521 209 K N 3.493 123.777 120.400 -0.193 0.000 2.020 209 K HA -0.113 4.207 4.320 0.000 0.000 0.212 209 K C -0.765 175.701 176.600 -0.224 0.000 1.050 209 K CA 1.752 57.939 56.287 -0.168 0.000 0.929 209 K CB -0.892 31.531 32.500 -0.128 0.000 0.714 209 K HN 0.505 nan 8.250 nan 0.000 0.443 210 P HA -0.067 nan 4.420 nan 0.000 0.234 210 P C 0.137 177.332 177.300 -0.175 0.000 1.167 210 P CA 1.374 64.309 63.100 -0.276 0.000 0.763 210 P CB 0.237 31.735 31.700 -0.335 0.000 0.835 211 S N -2.223 113.376 115.700 -0.168 0.000 2.819 211 S HA 0.149 4.620 4.470 0.000 0.000 0.249 211 S C 0.424 175.042 174.600 0.028 0.000 1.030 211 S CA -0.409 57.806 58.200 0.026 0.000 1.052 211 S CB -1.234 62.112 63.200 0.243 0.000 1.017 211 S HN 0.038 nan 8.310 nan 0.000 0.576 212 N N 1.430 120.119 118.700 -0.018 0.000 2.696 212 N HA -0.144 4.596 4.740 0.000 0.000 0.249 212 N C -0.863 174.654 175.510 0.011 0.000 1.090 212 N CA 0.984 54.029 53.050 -0.008 0.000 0.716 212 N CB -1.688 36.795 38.487 -0.007 0.000 1.020 212 N HN 0.524 nan 8.380 nan 0.000 0.548 213 T N 0.693 115.270 114.554 0.038 0.000 2.856 213 T HA 0.340 4.690 4.350 0.000 0.000 0.292 213 T C 0.413 175.111 174.700 -0.003 0.000 0.980 213 T CA -0.187 61.929 62.100 0.028 0.000 1.091 213 T CB 1.784 70.682 68.868 0.050 0.000 0.936 213 T HN 0.049 nan 8.240 nan 0.000 0.503 214 K N 2.753 123.139 120.400 -0.024 0.000 2.764 214 K HA 0.378 4.698 4.320 0.000 0.000 0.239 214 K C -1.518 175.050 176.600 -0.053 0.000 1.048 214 K CA -0.375 55.887 56.287 -0.041 0.000 1.057 214 K CB 1.678 34.158 32.500 -0.033 0.000 1.251 214 K HN 0.389 nan 8.250 nan 0.000 0.524 215 V N 2.328 122.196 119.914 -0.077 0.000 2.398 215 V HA 0.296 4.416 4.120 0.000 0.000 0.286 215 V C -0.230 175.801 176.094 -0.104 0.000 1.026 215 V CA -0.881 61.367 62.300 -0.087 0.000 0.868 215 V CB 1.679 33.436 31.823 -0.110 0.000 0.982 215 V HN 0.484 nan 8.190 nan 0.000 0.443 216 D N 3.612 123.961 120.400 -0.086 0.000 2.233 216 D HA 0.469 5.109 4.640 0.000 0.000 0.240 216 D C -0.276 175.975 176.300 -0.081 0.000 1.074 216 D CA -0.439 53.505 54.000 -0.094 0.000 0.838 216 D CB 2.101 42.864 40.800 -0.062 0.000 1.124 216 D HN 0.368 nan 8.370 nan 0.000 0.475 217 K N 1.464 121.802 120.400 -0.104 0.000 2.358 217 K HA 0.216 4.536 4.320 0.000 0.000 0.260 217 K C -0.357 176.234 176.600 -0.014 0.000 0.956 217 K CA -0.719 55.535 56.287 -0.054 0.000 0.834 217 K CB 1.406 33.870 32.500 -0.060 0.000 1.102 217 K HN 0.085 nan 8.250 nan 0.000 0.431 218 K N 3.060 123.479 120.400 0.032 0.000 2.298 218 K HA 0.265 4.585 4.320 0.000 0.000 0.280 218 K C -1.003 175.674 176.600 0.128 0.000 1.032 218 K CA -0.463 55.872 56.287 0.080 0.000 0.958 218 K CB 0.781 33.319 32.500 0.063 0.000 0.978 218 K HN 0.341 nan 8.250 nan 0.000 0.472 219 V N 5.107 125.147 119.914 0.209 0.000 2.409 219 V HA 0.306 4.426 4.120 0.000 0.000 0.291 219 V C -0.521 175.703 176.094 0.218 0.000 1.020 219 V CA -0.654 61.788 62.300 0.237 0.000 0.848 219 V CB 1.257 33.288 31.823 0.346 0.000 0.990 219 V HN 0.924 nan 8.190 nan 0.000 0.430 220 E N 5.277 125.571 120.200 0.156 0.000 2.408 220 E HA 0.603 4.953 4.350 0.000 0.000 0.275 220 E C -3.101 173.560 176.600 0.102 0.000 0.935 220 E CA -2.411 54.066 56.400 0.128 0.000 0.775 220 E CB 2.360 32.117 29.700 0.094 0.000 1.277 220 E HN 0.384 nan 8.360 nan 0.000 0.455 221 P HA 0.069 nan 4.420 nan 0.000 0.271 221 P C -0.611 176.721 177.300 0.053 0.000 1.233 221 P CA -0.107 63.032 63.100 0.065 0.000 0.764 221 P CB 0.476 32.210 31.700 0.056 0.000 0.825 222 K N 1.827 122.256 120.400 0.048 0.000 2.494 222 K HA 0.044 4.364 4.320 0.000 0.000 0.273 222 K C 1.435 178.054 176.600 0.032 0.000 0.970 222 K CA -0.048 56.263 56.287 0.040 0.000 0.963 222 K CB 0.212 32.732 32.500 0.034 0.000 0.913 222 K HN 0.352 nan 8.250 nan 0.000 0.502 223 S N 0.981 116.698 115.700 0.028 0.000 2.374 223 S HA -0.122 4.348 4.470 0.000 0.000 0.207 223 S C 0.822 175.433 174.600 0.019 0.000 1.042 223 S CA 0.906 59.120 58.200 0.023 0.000 1.034 223 S CB -0.540 62.673 63.200 0.022 0.000 1.018 223 S HN 0.998 nan 8.310 nan 0.000 0.419 224 C N 0.000 119.309 119.300 0.016 0.000 2.653 224 C HA 0.000 4.460 4.460 0.000 0.000 0.325 224 C CA 0.000 59.025 59.018 0.012 0.000 1.963 224 C CB 0.000 27.747 27.740 0.011 0.000 2.134 224 C HN 0.000 nan 8.230 nan 0.000 0.568