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 3ivk_1_H DATA FIRST_RESID 3 DATA SEQUENCE SEVQLVESGG GLVQPGGSLR LScAASGFYI SYSSIHWVRQ APGKGLEWVA DATA SEQUENCE SISPYSGSTY YADSVKGRFT ISADTSKNTA YLQMNSLRAE DTAVYYcARQ DATA SEQUENCE GYRRRSGRGF DYWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc DATA SEQUENCE LVKDYFPEPV TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG DATA SEQUENCE TQTYIcNVNH KPSNTKVDKK VEPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.620 174.600 0.034 0.000 1.055 3 S CA 0.000 58.249 58.200 0.082 0.000 1.107 3 S CB 0.000 63.250 63.200 0.083 0.000 0.593 4 E N 1.053 121.257 120.200 0.006 0.000 2.413 4 E HA 0.352 4.701 4.350 -0.000 0.000 0.203 4 E C -0.378 176.194 176.600 -0.046 0.000 0.957 4 E CA 0.257 56.650 56.400 -0.012 0.000 0.950 4 E CB 0.764 30.461 29.700 -0.005 0.000 0.957 4 E HN 0.330 nan 8.360 nan 0.000 0.497 5 V N 2.438 122.274 119.914 -0.130 0.000 2.529 5 V HA 0.021 4.141 4.120 -0.000 0.000 0.292 5 V C 0.020 175.965 176.094 -0.248 0.000 1.028 5 V CA 0.697 62.833 62.300 -0.273 0.000 1.074 5 V CB 0.603 31.888 31.823 -0.897 0.000 0.958 5 V HN 0.190 nan 8.190 nan 0.000 0.481 6 Q N 4.269 124.024 119.800 -0.074 0.000 2.426 6 Q HA 0.619 4.958 4.340 -0.000 0.000 0.278 6 Q C -2.106 173.912 176.000 0.030 0.000 1.007 6 Q CA -0.755 55.041 55.803 -0.012 0.000 0.850 6 Q CB 2.287 31.025 28.738 0.000 0.000 1.427 6 Q HN 0.687 nan 8.270 nan 0.000 0.391 7 L N 3.070 124.322 121.223 0.048 0.000 2.381 7 L HA 0.704 5.044 4.340 -0.000 0.000 0.274 7 L C -0.902 175.985 176.870 0.028 0.000 0.988 7 L CA -1.076 53.775 54.840 0.019 0.000 0.824 7 L CB 2.126 44.191 42.059 0.010 0.000 1.263 7 L HN 0.500 nan 8.230 nan 0.000 0.410 8 V N -0.038 119.875 119.914 -0.002 0.000 2.419 8 V HA 0.499 4.619 4.120 -0.000 0.000 0.287 8 V C -0.262 175.845 176.094 0.022 0.000 1.017 8 V CA -0.672 61.643 62.300 0.024 0.000 0.844 8 V CB 1.309 33.141 31.823 0.015 0.000 1.011 8 V HN 0.786 nan 8.190 nan 0.000 0.429 9 E N 3.889 124.129 120.200 0.066 0.000 2.314 9 E HA 0.814 5.164 4.350 -0.000 0.000 0.262 9 E C -0.240 176.417 176.600 0.096 0.000 1.093 9 E CA -0.341 56.133 56.400 0.122 0.000 0.908 9 E CB 1.978 31.831 29.700 0.255 0.000 1.091 9 E HN 1.042 nan 8.360 nan 0.000 0.425 10 S N -1.906 113.850 115.700 0.093 0.000 2.611 10 S HA 0.626 5.096 4.470 -0.000 0.000 0.268 10 S C 0.415 175.026 174.600 0.020 0.000 1.156 10 S CA -0.372 57.855 58.200 0.046 0.000 0.817 10 S CB 1.209 64.426 63.200 0.028 0.000 1.122 10 S HN 1.176 nan 8.310 nan 0.000 0.466 11 G N -0.455 108.341 108.800 -0.007 0.000 2.201 11 G HA2 0.105 4.065 3.960 -0.000 0.000 0.212 11 G HA3 0.105 4.065 3.960 -0.000 0.000 0.212 11 G C 0.591 175.445 174.900 -0.077 0.000 0.994 11 G CA 0.056 45.133 45.100 -0.039 0.000 0.644 11 G HN 1.609 nan 8.290 nan 0.000 0.508 12 G N -0.125 108.634 108.800 -0.068 0.000 2.503 12 G HA2 0.737 4.696 3.960 -0.000 0.000 0.257 12 G HA3 0.737 4.696 3.960 -0.000 0.000 0.257 12 G C 0.552 175.426 174.900 -0.044 0.000 1.214 12 G CA 0.803 45.852 45.100 -0.084 0.000 0.839 12 G HN 1.533 nan 8.290 nan 0.000 0.559 13 G N -0.406 108.371 108.800 -0.039 0.000 2.450 13 G HA2 0.414 4.374 3.960 -0.000 0.000 0.273 13 G HA3 0.414 4.374 3.960 -0.000 0.000 0.273 13 G C -1.493 173.414 174.900 0.012 0.000 1.221 13 G CA -0.781 44.313 45.100 -0.009 0.000 0.900 13 G HN 0.854 nan 8.290 nan 0.000 0.483 14 L N 0.940 122.175 121.223 0.019 0.000 2.309 14 L HA 0.810 5.150 4.340 -0.000 0.000 0.282 14 L C -0.334 176.556 176.870 0.032 0.000 1.036 14 L CA -1.023 53.847 54.840 0.051 0.000 0.806 14 L CB 1.543 43.628 42.059 0.044 0.000 1.220 14 L HN 0.913 nan 8.230 nan 0.000 0.429 15 V N 1.465 121.408 119.914 0.049 0.000 2.969 15 V HA 0.453 4.573 4.120 -0.000 0.000 0.304 15 V C -0.909 175.211 176.094 0.043 0.000 1.192 15 V CA -0.915 61.402 62.300 0.028 0.000 0.962 15 V CB 1.924 33.748 31.823 0.002 0.000 1.045 15 V HN 0.813 nan 8.190 nan 0.000 0.428 16 Q N 4.107 123.927 119.800 0.033 0.000 2.421 16 Q HA 0.461 4.801 4.340 -0.000 0.000 0.255 16 Q C -2.414 173.600 176.000 0.024 0.000 1.013 16 Q CA -0.765 55.058 55.803 0.032 0.000 0.895 16 Q CB 0.400 29.152 28.738 0.023 0.000 1.271 16 Q HN 0.669 nan 8.270 nan 0.000 0.460 17 P HA -0.027 nan 4.420 nan 0.000 0.269 17 P C 0.529 177.837 177.300 0.013 0.000 1.217 17 P CA 1.039 64.149 63.100 0.017 0.000 0.783 17 P CB 0.440 32.145 31.700 0.009 0.000 0.898 18 G N 0.291 109.098 108.800 0.013 0.000 2.451 18 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.253 18 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.253 18 G C 0.860 175.766 174.900 0.010 0.000 1.033 18 G CA 0.542 45.647 45.100 0.008 0.000 0.633 18 G HN 0.908 nan 8.290 nan 0.000 0.537 19 G N -0.471 108.335 108.800 0.011 0.000 2.593 19 G HA2 0.439 4.399 3.960 -0.000 0.000 0.279 19 G HA3 0.439 4.399 3.960 -0.000 0.000 0.279 19 G C 0.204 175.107 174.900 0.006 0.000 1.329 19 G CA 1.210 46.314 45.100 0.005 0.000 1.036 19 G HN 1.384 nan 8.290 nan 0.000 0.555 20 S N -2.131 113.564 115.700 -0.009 0.000 2.579 20 S HA 0.672 5.142 4.470 -0.000 0.000 0.272 20 S C -1.548 173.021 174.600 -0.052 0.000 1.141 20 S CA -0.519 57.669 58.200 -0.020 0.000 0.843 20 S CB 1.565 64.754 63.200 -0.018 0.000 1.122 20 S HN 0.901 nan 8.310 nan 0.000 0.468 21 L N 2.417 123.585 121.223 -0.092 0.000 2.612 21 L HA 0.651 4.990 4.340 -0.000 0.000 0.256 21 L C -1.309 175.444 176.870 -0.195 0.000 0.949 21 L CA -0.259 54.501 54.840 -0.134 0.000 0.867 21 L CB 2.012 43.975 42.059 -0.160 0.000 1.417 21 L HN 0.742 nan 8.230 nan 0.000 0.414 22 R N 4.493 124.891 120.500 -0.171 0.000 2.473 22 R HA 0.641 4.981 4.340 -0.000 0.000 0.303 22 R C -1.727 174.472 176.300 -0.167 0.000 1.002 22 R CA -0.619 55.373 56.100 -0.180 0.000 0.884 22 R CB 0.994 31.239 30.300 -0.091 0.000 1.173 22 R HN 0.729 nan 8.270 nan 0.000 0.464 23 L N 3.034 124.072 121.223 -0.307 0.000 2.395 23 L HA 0.423 4.763 4.340 -0.000 0.000 0.269 23 L C 0.173 177.000 176.870 -0.072 0.000 1.133 23 L CA -0.448 54.226 54.840 -0.275 0.000 0.812 23 L CB 1.626 43.301 42.059 -0.641 0.000 1.125 23 L HN 0.746 nan 8.230 nan 0.000 0.452 24 S N 0.310 116.042 115.700 0.053 0.000 2.570 24 S HA 0.503 4.972 4.470 -0.000 0.000 0.286 24 S C -0.888 173.782 174.600 0.117 0.000 1.099 24 S CA -0.867 57.330 58.200 -0.005 0.000 0.913 24 S CB 1.929 65.055 63.200 -0.124 0.000 1.085 24 S HN 0.694 nan 8.310 nan 0.000 0.480 25 c N 2.703 121.288 118.600 -0.025 0.000 2.534 25 c HA 0.781 5.351 4.570 -0.000 0.000 0.309 25 c C 0.439 174.419 174.090 -0.183 0.000 1.072 25 c CA -0.265 56.016 56.329 -0.080 0.000 1.441 25 c CB -1.125 41.234 42.510 -0.252 0.000 1.906 25 c HN 1.130 nan 8.230 nan 0.000 0.429 26 A N 4.560 127.297 122.820 -0.139 0.000 2.404 26 A HA 0.655 4.974 4.320 -0.000 0.000 0.273 26 A C 0.457 177.948 177.584 -0.155 0.000 1.144 26 A CA 0.301 52.248 52.037 -0.151 0.000 0.806 26 A CB 0.216 19.156 19.000 -0.100 0.000 1.080 26 A HN 1.722 nan 8.150 nan 0.000 0.509 27 A N 3.307 125.994 122.820 -0.221 0.000 2.271 27 A HA 0.675 4.995 4.320 -0.000 0.000 0.317 27 A C 0.400 177.786 177.584 -0.331 0.000 1.245 27 A CA 0.053 51.917 52.037 -0.289 0.000 0.857 27 A CB 0.383 19.097 19.000 -0.477 0.000 1.175 27 A HN 1.651 nan 8.150 nan 0.000 0.512 28 S N 1.339 116.909 115.700 -0.217 0.000 2.607 28 S HA 0.797 5.267 4.470 -0.000 0.000 0.303 28 S C 0.736 175.276 174.600 -0.100 0.000 1.086 28 S CA 0.056 58.144 58.200 -0.186 0.000 0.995 28 S CB 1.533 64.669 63.200 -0.108 0.000 1.084 28 S HN 2.490 nan 8.310 nan 0.000 0.507 29 G N 0.062 108.809 108.800 -0.088 0.000 2.175 29 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.244 29 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.244 29 G C -0.165 174.840 174.900 0.175 0.000 0.982 29 G CA 0.389 45.507 45.100 0.029 0.000 0.641 29 G HN 2.044 nan 8.290 nan 0.000 0.527 30 F N -2.731 117.115 119.950 -0.174 0.000 2.769 30 F HA 0.614 5.141 4.527 -0.000 0.000 0.313 30 F C -0.806 174.924 175.800 -0.117 0.000 1.146 30 F CA -2.983 54.945 58.000 -0.120 0.000 0.934 30 F CB 0.285 39.298 39.000 0.022 0.000 1.283 30 F HN 0.004 nan 8.300 nan 0.000 0.443 31 Y N 3.829 124.220 120.300 0.152 0.000 2.674 31 Y HA 0.234 4.784 4.550 -0.000 0.000 0.354 31 Y C 1.895 177.766 175.900 -0.048 0.000 1.089 31 Y CA 0.091 58.220 58.100 0.049 0.000 1.444 31 Y CB 0.484 39.156 38.460 0.353 0.000 1.187 31 Y HN 0.788 nan 8.280 nan 0.000 0.523 32 I N 1.540 121.960 120.570 -0.249 0.000 2.381 32 I HA -0.384 3.785 4.170 -0.000 0.000 0.255 32 I C 1.830 177.886 176.117 -0.102 0.000 1.140 32 I CA 1.896 63.060 61.300 -0.226 0.000 1.404 32 I CB 0.075 37.908 38.000 -0.279 0.000 1.075 32 I HN 0.671 nan 8.210 nan 0.000 0.433 33 S N -1.125 114.430 115.700 -0.241 0.000 2.607 33 S HA -0.059 4.410 4.470 -0.000 0.000 0.224 33 S C 1.176 175.380 174.600 -0.661 0.000 0.969 33 S CA 0.189 58.105 58.200 -0.473 0.000 0.927 33 S CB -0.430 62.404 63.200 -0.609 0.000 0.772 33 S HN 0.603 nan 8.310 nan 0.000 0.533 34 Y N 1.077 121.369 120.300 -0.014 0.000 2.467 34 Y HA 0.429 4.979 4.550 -0.000 0.000 0.250 34 Y C 1.230 177.213 175.900 0.139 0.000 1.155 34 Y CA -0.569 57.544 58.100 0.020 0.000 1.249 34 Y CB 0.382 38.959 38.460 0.195 0.000 1.146 34 Y HN 0.176 nan 8.280 nan 0.000 0.524 35 S N -0.546 115.273 115.700 0.199 0.000 2.745 35 S HA 0.513 4.983 4.470 -0.000 0.000 0.292 35 S C -0.156 174.452 174.600 0.013 0.000 1.133 35 S CA -0.798 57.448 58.200 0.076 0.000 0.998 35 S CB 1.336 64.573 63.200 0.061 0.000 1.087 35 S HN 0.010 nan 8.310 nan 0.000 0.551 36 S N 1.553 117.228 115.700 -0.042 0.000 2.449 36 S HA 0.534 5.004 4.470 -0.000 0.000 0.310 36 S C -0.719 173.740 174.600 -0.234 0.000 1.096 36 S CA -0.694 57.442 58.200 -0.107 0.000 1.095 36 S CB 0.512 63.676 63.200 -0.059 0.000 1.007 36 S HN 0.398 nan 8.310 nan 0.000 0.474 37 I N 3.565 123.956 120.570 -0.299 0.000 2.437 37 I HA 0.426 4.596 4.170 -0.000 0.000 0.298 37 I C 0.333 176.131 176.117 -0.531 0.000 0.984 37 I CA -0.413 60.672 61.300 -0.359 0.000 1.214 37 I CB 0.833 38.674 38.000 -0.265 0.000 1.365 37 I HN 0.631 nan 8.210 nan 0.000 0.469 38 H N 3.345 122.159 119.070 -0.427 0.000 2.747 38 H HA 0.335 4.891 4.556 -0.000 0.000 0.371 38 H C -1.445 173.637 175.328 -0.410 0.000 1.161 38 H CA -0.474 55.404 56.048 -0.285 0.000 1.167 38 H CB 2.111 31.722 29.762 -0.252 0.000 1.732 38 H HN 0.501 nan 8.280 nan 0.000 0.544 39 W N 1.251 122.497 121.300 -0.090 0.000 2.551 39 W HA 0.510 5.169 4.660 -0.001 0.000 0.330 39 W C -0.632 175.846 176.519 -0.069 0.000 1.063 39 W CA -0.475 56.835 57.345 -0.058 0.000 1.222 39 W CB 1.647 31.084 29.460 -0.038 0.000 1.349 39 W HN 0.141 nan 8.180 nan 0.000 0.536 40 V N 3.631 123.740 119.914 0.325 0.000 2.760 40 V HA 0.584 4.703 4.120 -0.000 0.000 0.309 40 V C -0.407 175.866 176.094 0.299 0.000 1.077 40 V CA -1.339 61.147 62.300 0.310 0.000 0.910 40 V CB 1.865 33.968 31.823 0.466 0.000 1.008 40 V HN 0.604 nan 8.190 nan 0.000 0.424 41 R N 2.997 123.548 120.500 0.086 0.000 2.854 41 R HA 0.839 5.179 4.340 -0.000 0.000 0.271 41 R C -1.047 175.265 176.300 0.021 0.000 0.996 41 R CA -0.931 55.067 56.100 -0.170 0.000 0.961 41 R CB 2.406 32.222 30.300 -0.806 0.000 1.182 41 R HN 0.631 nan 8.270 nan 0.000 0.479 42 Q N 1.640 121.449 119.800 0.016 0.000 2.337 42 Q HA 0.451 4.791 4.340 -0.000 0.000 0.260 42 Q C -1.350 174.681 176.000 0.052 0.000 0.982 42 Q CA -0.572 55.288 55.803 0.096 0.000 0.734 42 Q CB 2.148 31.019 28.738 0.222 0.000 1.272 42 Q HN 0.847 nan 8.270 nan 0.000 0.461 43 A N 4.698 127.548 122.820 0.050 0.000 2.386 43 A HA 0.498 4.817 4.320 -0.000 0.000 0.248 43 A C -2.281 175.345 177.584 0.069 0.000 1.082 43 A CA -1.180 50.893 52.037 0.061 0.000 0.789 43 A CB -0.117 18.920 19.000 0.063 0.000 1.025 43 A HN 0.567 nan 8.150 nan 0.000 0.490 44 P HA 0.101 nan 4.420 nan 0.000 0.255 44 P C 0.894 178.232 177.300 0.063 0.000 1.161 44 P CA 2.315 65.458 63.100 0.072 0.000 0.768 44 P CB 0.062 31.811 31.700 0.082 0.000 0.746 45 G N 1.797 110.632 108.800 0.058 0.000 2.221 45 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.265 45 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.265 45 G C 0.113 175.041 174.900 0.047 0.000 1.041 45 G CA 0.020 45.150 45.100 0.050 0.000 0.807 45 G HN 0.464 nan 8.290 nan 0.000 0.502 46 K N -0.642 119.789 120.400 0.052 0.000 2.349 46 K HA 0.773 5.093 4.320 -0.000 0.000 0.243 46 K C 0.895 177.526 176.600 0.051 0.000 1.058 46 K CA -0.176 56.141 56.287 0.049 0.000 0.871 46 K CB 0.683 33.215 32.500 0.053 0.000 1.337 46 K HN 0.389 nan 8.250 nan 0.000 0.469 47 G N 0.128 108.958 108.800 0.049 0.000 2.588 47 G HA2 0.422 4.382 3.960 -0.000 0.000 0.281 47 G HA3 0.422 4.382 3.960 -0.000 0.000 0.281 47 G C -0.227 174.718 174.900 0.074 0.000 1.236 47 G CA -0.718 44.411 45.100 0.049 0.000 0.969 47 G HN 0.301 nan 8.290 nan 0.000 0.504 48 L N -0.137 121.133 121.223 0.079 0.000 2.426 48 L HA 0.315 4.655 4.340 -0.000 0.000 0.271 48 L C 0.494 177.454 176.870 0.151 0.000 1.169 48 L CA 0.108 55.027 54.840 0.132 0.000 0.836 48 L CB 0.893 43.029 42.059 0.128 0.000 1.112 48 L HN 0.554 nan 8.230 nan 0.000 0.465 49 E N 2.583 122.891 120.200 0.179 0.000 2.244 49 E HA 0.124 4.473 4.350 -0.000 0.000 0.260 49 E C -1.437 175.323 176.600 0.266 0.000 0.884 49 E CA -0.793 55.724 56.400 0.196 0.000 0.777 49 E CB 1.109 30.890 29.700 0.135 0.000 1.197 49 E HN 0.482 nan 8.360 nan 0.000 0.416 50 W N 5.853 127.247 121.300 0.156 0.000 2.251 50 W HA 0.173 4.833 4.660 -0.001 0.000 0.327 50 W C 0.222 176.876 176.519 0.225 0.000 1.361 50 W CA 0.162 57.630 57.345 0.206 0.000 1.234 50 W CB 1.272 30.835 29.460 0.172 0.000 1.212 50 W HN 0.405 nan 8.180 nan 0.000 0.557 51 V N 5.073 124.633 119.914 -0.589 0.000 3.090 51 V HA 0.616 4.735 4.120 -0.000 0.000 0.237 51 V C 0.375 175.914 176.094 -0.924 0.000 1.209 51 V CA 0.923 62.950 62.300 -0.455 0.000 1.209 51 V CB -0.115 31.703 31.823 -0.008 0.000 0.971 51 V HN 0.838 nan 8.190 nan 0.000 0.477 52 A N -0.096 122.010 122.820 -1.191 0.000 2.586 52 A HA 0.839 5.159 4.320 -0.000 0.000 0.290 52 A C -0.635 176.767 177.584 -0.303 0.000 1.086 52 A CA 0.164 51.715 52.037 -0.810 0.000 0.665 52 A CB 1.426 20.171 19.000 -0.425 0.000 1.279 52 A HN 1.395 nan 8.150 nan 0.000 0.423 53 S N -0.498 115.186 115.700 -0.027 0.000 2.565 53 S HA 0.805 5.275 4.470 -0.000 0.000 0.269 53 S C -1.317 173.274 174.600 -0.016 0.000 1.153 53 S CA -0.579 57.620 58.200 -0.002 0.000 0.835 53 S CB 0.893 64.167 63.200 0.124 0.000 1.122 53 S HN 1.017 nan 8.310 nan 0.000 0.462 54 I N 1.700 122.212 120.570 -0.098 0.000 2.608 54 I HA 0.516 4.685 4.170 -0.000 0.000 0.295 54 I C -0.279 175.832 176.117 -0.010 0.000 1.049 54 I CA -0.712 60.573 61.300 -0.025 0.000 1.063 54 I CB 2.522 40.500 38.000 -0.037 0.000 1.248 54 I HN 0.638 nan 8.210 nan 0.000 0.424 55 S N 5.758 121.499 115.700 0.067 0.000 2.509 55 S HA 0.491 4.961 4.470 -0.000 0.000 0.297 55 S C -2.423 172.216 174.600 0.065 0.000 1.118 55 S CA -1.206 57.054 58.200 0.100 0.000 1.074 55 S CB 1.494 64.819 63.200 0.209 0.000 1.038 55 S HN 0.384 nan 8.310 nan 0.000 0.498 56 P HA 0.094 nan 4.420 nan 0.000 0.270 56 P C -0.199 177.173 177.300 0.121 0.000 1.223 56 P CA 0.210 63.298 63.100 -0.020 0.000 0.785 56 P CB 0.167 31.896 31.700 0.048 0.000 0.923 57 Y N -1.122 119.192 120.300 0.022 0.000 2.742 57 Y HA -0.396 4.154 4.550 -0.001 0.000 0.485 57 Y C 2.437 178.354 175.900 0.027 0.000 1.119 57 Y CA 2.849 60.969 58.100 0.033 0.000 2.917 57 Y CB -2.603 35.897 38.460 0.067 0.000 0.951 57 Y HN 0.481 nan 8.280 nan 0.000 0.562 58 S N 0.447 116.269 115.700 0.203 0.000 2.425 58 S HA 0.302 4.772 4.470 -0.000 0.000 0.225 58 S C 1.950 176.590 174.600 0.066 0.000 1.024 58 S CA 1.471 59.743 58.200 0.121 0.000 0.951 58 S CB 0.119 63.392 63.200 0.120 0.000 0.796 58 S HN 1.830 nan 8.310 nan 0.000 0.498 59 G N 1.098 109.929 108.800 0.052 0.000 2.179 59 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.257 59 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.257 59 G C 0.172 175.075 174.900 0.005 0.000 1.010 59 G CA 0.367 45.477 45.100 0.017 0.000 0.736 59 G HN 0.719 nan 8.290 nan 0.000 0.513 60 S N -0.682 115.024 115.700 0.010 0.000 2.569 60 S HA 0.478 4.948 4.470 -0.000 0.000 0.274 60 S C 0.621 175.115 174.600 -0.178 0.000 1.353 60 S CA 0.961 59.104 58.200 -0.095 0.000 1.023 60 S CB 1.390 64.541 63.200 -0.081 0.000 0.876 60 S HN 0.605 nan 8.310 nan 0.000 0.540 61 T N 1.164 115.502 114.554 -0.359 0.000 2.908 61 T HA 0.666 5.016 4.350 -0.000 0.000 0.290 61 T C -1.885 172.501 174.700 -0.524 0.000 1.034 61 T CA -0.417 61.525 62.100 -0.263 0.000 1.010 61 T CB 0.438 69.323 68.868 0.028 0.000 1.068 61 T HN 0.470 nan 8.240 nan 0.000 0.481 62 Y N 1.767 122.052 120.300 -0.025 0.000 2.401 62 Y HA 0.545 5.095 4.550 -0.000 0.000 0.330 62 Y C -1.041 174.878 175.900 0.032 0.000 1.071 62 Y CA -1.001 57.204 58.100 0.176 0.000 1.049 62 Y CB 1.523 40.166 38.460 0.306 0.000 1.239 62 Y HN 0.603 nan 8.280 nan 0.000 0.437 63 Y N 0.698 121.284 120.300 0.478 0.000 2.602 63 Y HA 0.824 5.374 4.550 -0.001 0.000 0.342 63 Y C -0.072 176.083 175.900 0.424 0.000 1.029 63 Y CA -1.616 56.662 58.100 0.297 0.000 1.080 63 Y CB 1.778 40.335 38.460 0.162 0.000 1.284 63 Y HN 0.634 nan 8.280 nan 0.000 0.485 64 A N 0.564 123.647 122.820 0.438 0.000 2.310 64 A HA 0.327 4.647 4.320 -0.000 0.000 0.299 64 A C 0.224 177.965 177.584 0.262 0.000 1.147 64 A CA -0.517 51.785 52.037 0.442 0.000 0.818 64 A CB 0.270 19.505 19.000 0.392 0.000 1.096 64 A HN 0.930 nan 8.150 nan 0.000 0.495 65 D N 1.242 121.773 120.400 0.219 0.000 2.192 65 D HA -0.244 4.396 4.640 -0.000 0.000 0.189 65 D C 2.227 178.570 176.300 0.071 0.000 1.007 65 D CA 2.715 56.791 54.000 0.128 0.000 0.859 65 D CB -0.169 40.695 40.800 0.107 0.000 0.936 65 D HN 0.677 nan 8.370 nan 0.000 0.447 66 S N -0.917 114.828 115.700 0.075 0.000 2.500 66 S HA -0.065 4.405 4.470 -0.000 0.000 0.239 66 S C 1.630 176.195 174.600 -0.060 0.000 0.989 66 S CA 0.628 58.841 58.200 0.022 0.000 0.951 66 S CB 0.286 63.517 63.200 0.052 0.000 0.759 66 S HN 0.176 nan 8.310 nan 0.000 0.523 67 V N -0.117 119.759 119.914 -0.064 0.000 3.382 67 V HA 0.360 4.480 4.120 -0.000 0.000 0.296 67 V C 0.330 176.287 176.094 -0.228 0.000 1.529 67 V CA -0.482 61.653 62.300 -0.275 0.000 1.048 67 V CB 0.177 31.899 31.823 -0.168 0.000 0.878 67 V HN 0.375 nan 8.190 nan 0.000 0.442 68 K N 0.409 120.769 120.400 -0.066 0.000 2.451 68 K HA 0.374 4.693 4.320 -0.000 0.000 0.280 68 K C 1.275 177.759 176.600 -0.193 0.000 1.020 68 K CA 1.287 57.516 56.287 -0.097 0.000 1.008 68 K CB 0.471 32.983 32.500 0.019 0.000 0.917 68 K HN 0.436 nan 8.250 nan 0.000 0.478 69 G N 4.068 112.695 108.800 -0.289 0.000 2.317 69 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.227 69 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.227 69 G C 0.894 175.677 174.900 -0.195 0.000 1.042 69 G CA 0.312 45.281 45.100 -0.217 0.000 0.623 69 G HN 0.698 nan 8.290 nan 0.000 0.509 70 R N -0.710 119.645 120.500 -0.241 0.000 2.237 70 R HA 0.409 4.748 4.340 -0.000 0.000 0.195 70 R C 0.283 176.604 176.300 0.035 0.000 0.956 70 R CA 0.440 56.426 56.100 -0.191 0.000 1.029 70 R CB 0.239 30.332 30.300 -0.346 0.000 0.972 70 R HN 0.294 nan 8.270 nan 0.000 0.493 71 F N 0.360 120.248 119.950 -0.105 0.000 2.523 71 F HA 0.475 5.001 4.527 -0.001 0.000 0.329 71 F C 0.224 175.996 175.800 -0.047 0.000 1.061 71 F CA -1.448 56.531 58.000 -0.036 0.000 0.967 71 F CB 1.981 41.027 39.000 0.077 0.000 1.218 71 F HN -0.338 nan 8.300 nan 0.000 0.480 72 T N 3.207 117.943 114.554 0.304 0.000 2.991 72 T HA 0.489 4.839 4.350 -0.000 0.000 0.303 72 T C -0.840 174.038 174.700 0.298 0.000 1.015 72 T CA -0.399 61.909 62.100 0.347 0.000 1.007 72 T CB 1.696 70.648 68.868 0.139 0.000 1.034 72 T HN 0.514 nan 8.240 nan 0.000 0.446 73 I N 3.259 124.032 120.570 0.339 0.000 2.498 73 I HA 0.775 4.945 4.170 -0.000 0.000 0.301 73 I C -0.200 176.008 176.117 0.151 0.000 0.984 73 I CA 0.009 61.405 61.300 0.160 0.000 1.204 73 I CB 1.086 39.122 38.000 0.059 0.000 1.362 73 I HN 0.861 nan 8.210 nan 0.000 0.471 74 S N 5.048 120.851 115.700 0.171 0.000 2.636 74 S HA 0.877 5.346 4.470 -0.000 0.000 0.268 74 S C -1.258 173.460 174.600 0.197 0.000 1.159 74 S CA -0.656 57.630 58.200 0.144 0.000 0.815 74 S CB 1.453 64.718 63.200 0.107 0.000 1.130 74 S HN 0.988 nan 8.310 nan 0.000 0.471 75 A N 0.501 123.406 122.820 0.143 0.000 2.486 75 A HA 0.729 5.049 4.320 -0.000 0.000 0.300 75 A C -1.705 175.955 177.584 0.125 0.000 1.048 75 A CA -0.451 51.667 52.037 0.134 0.000 0.696 75 A CB 1.663 20.674 19.000 0.018 0.000 1.278 75 A HN 0.814 nan 8.150 nan 0.000 0.405 76 D N 2.420 122.931 120.400 0.185 0.000 2.443 76 D HA 0.280 4.920 4.640 -0.000 0.000 0.221 76 D C 1.058 177.377 176.300 0.030 0.000 1.097 76 D CA 0.104 54.175 54.000 0.118 0.000 0.865 76 D CB 1.093 42.015 40.800 0.204 0.000 1.034 76 D HN 0.378 nan 8.370 nan 0.000 0.511 77 T N 2.030 116.575 114.554 -0.015 0.000 2.624 77 T HA -0.203 4.146 4.350 -0.000 0.000 0.268 77 T C 1.843 176.528 174.700 -0.025 0.000 1.041 77 T CA 2.190 64.261 62.100 -0.047 0.000 1.159 77 T CB -0.016 68.811 68.868 -0.068 0.000 0.863 77 T HN 0.486 nan 8.240 nan 0.000 0.434 78 S N 1.418 117.114 115.700 -0.007 0.000 2.378 78 S HA -0.181 4.289 4.470 -0.000 0.000 0.229 78 S C 1.815 176.414 174.600 -0.002 0.000 1.052 78 S CA 1.431 59.632 58.200 0.001 0.000 1.084 78 S CB -0.322 62.882 63.200 0.006 0.000 0.950 78 S HN 0.572 nan 8.310 nan 0.000 0.440 79 K N 0.841 121.247 120.400 0.010 0.000 2.444 79 K HA 0.187 4.507 4.320 -0.000 0.000 0.193 79 K C 0.209 176.778 176.600 -0.051 0.000 1.024 79 K CA 0.084 56.372 56.287 0.002 0.000 1.077 79 K CB -0.148 32.388 32.500 0.059 0.000 0.833 79 K HN 0.245 nan 8.250 nan 0.000 0.517 80 N N 1.576 120.233 118.700 -0.073 0.000 2.716 80 N HA -0.150 4.590 4.740 -0.000 0.000 0.250 80 N C -1.492 173.904 175.510 -0.189 0.000 1.033 80 N CA 0.981 53.942 53.050 -0.148 0.000 0.727 80 N CB -0.824 37.547 38.487 -0.194 0.000 0.950 80 N HN 0.082 nan 8.380 nan 0.000 0.541 81 T N -0.527 113.934 114.554 -0.155 0.000 2.907 81 T HA 0.840 5.189 4.350 -0.000 0.000 0.292 81 T C -0.531 174.002 174.700 -0.278 0.000 1.043 81 T CA 0.007 61.948 62.100 -0.264 0.000 1.003 81 T CB 1.825 70.476 68.868 -0.361 0.000 1.084 81 T HN 0.346 nan 8.240 nan 0.000 0.483 82 A N 1.763 124.377 122.820 -0.342 0.000 2.350 82 A HA 0.858 5.178 4.320 -0.000 0.000 0.324 82 A C -1.706 175.757 177.584 -0.202 0.000 1.118 82 A CA -0.631 51.312 52.037 -0.158 0.000 0.783 82 A CB 0.739 19.699 19.000 -0.066 0.000 1.236 82 A HN 0.798 nan 8.150 nan 0.000 0.457 83 Y N 0.191 120.609 120.300 0.196 0.000 2.562 83 Y HA 0.670 5.220 4.550 -0.000 0.000 0.343 83 Y C -0.422 175.506 175.900 0.048 0.000 1.025 83 Y CA -0.973 57.204 58.100 0.128 0.000 1.082 83 Y CB 2.144 40.615 38.460 0.018 0.000 1.264 83 Y HN 0.561 nan 8.280 nan 0.000 0.478 84 L N 2.468 123.613 121.223 -0.130 0.000 2.372 84 L HA 0.467 4.807 4.340 -0.000 0.000 0.273 84 L C -1.016 175.642 176.870 -0.353 0.000 0.989 84 L CA -0.677 53.904 54.840 -0.431 0.000 0.841 84 L CB 1.460 42.801 42.059 -1.196 0.000 1.225 84 L HN 0.634 nan 8.230 nan 0.000 0.414 85 Q N 4.961 124.652 119.800 -0.183 0.000 2.294 85 Q HA 0.516 4.856 4.340 -0.000 0.000 0.257 85 Q C -1.301 174.582 176.000 -0.194 0.000 0.955 85 Q CA 0.443 56.155 55.803 -0.152 0.000 0.936 85 Q CB 0.953 29.662 28.738 -0.048 0.000 1.188 85 Q HN 0.648 nan 8.270 nan 0.000 0.420 86 M N 4.463 123.901 119.600 -0.271 0.000 2.043 86 M HA 0.444 4.924 4.480 -0.000 0.000 0.322 86 M C -0.849 175.510 176.300 0.099 0.000 0.962 86 M CA -0.575 54.594 55.300 -0.218 0.000 0.927 86 M CB 1.130 33.317 32.600 -0.688 0.000 1.466 86 M HN 0.496 nan 8.290 nan 0.000 0.412 87 N N 0.810 119.665 118.700 0.259 0.000 2.384 87 N HA 0.395 5.134 4.740 -0.000 0.000 0.301 87 N C -0.204 175.368 175.510 0.103 0.000 1.133 87 N CA -0.253 52.868 53.050 0.119 0.000 0.853 87 N CB 1.921 40.443 38.487 0.057 0.000 1.241 87 N HN 0.641 nan 8.380 nan 0.000 0.502 88 S N -0.120 115.607 115.700 0.046 0.000 3.706 88 S HA -0.155 4.315 4.470 -0.000 0.000 0.363 88 S C 0.248 174.868 174.600 0.034 0.000 0.999 88 S CA 0.105 58.316 58.200 0.018 0.000 1.143 88 S CB -1.592 61.597 63.200 -0.018 0.000 0.902 88 S HN 0.405 nan 8.310 nan 0.000 0.476 89 L N 1.331 122.597 121.223 0.071 0.000 2.483 89 L HA 0.294 4.634 4.340 -0.000 0.000 0.276 89 L C 1.049 177.950 176.870 0.051 0.000 1.213 89 L CA 0.434 55.331 54.840 0.094 0.000 0.843 89 L CB 0.280 42.391 42.059 0.086 0.000 1.107 89 L HN 0.488 nan 8.230 nan 0.000 0.487 90 R N 2.037 122.571 120.500 0.056 0.000 2.673 90 R HA 0.612 4.952 4.340 -0.000 0.000 0.281 90 R C 0.348 176.676 176.300 0.047 0.000 0.991 90 R CA -0.337 55.783 56.100 0.034 0.000 0.896 90 R CB 1.444 31.753 30.300 0.014 0.000 1.201 90 R HN 0.560 nan 8.270 nan 0.000 0.457 91 A N 1.892 124.729 122.820 0.027 0.000 1.954 91 A HA -0.345 3.974 4.320 -0.000 0.000 0.222 91 A C 1.930 179.540 177.584 0.043 0.000 1.199 91 A CA 2.239 54.290 52.037 0.023 0.000 0.657 91 A CB -0.848 18.145 19.000 -0.012 0.000 0.823 91 A HN 1.033 nan 8.150 nan 0.000 0.463 92 E N -0.556 119.667 120.200 0.038 0.000 2.236 92 E HA -0.295 4.055 4.350 -0.000 0.000 0.205 92 E C 0.778 177.431 176.600 0.089 0.000 1.028 92 E CA 1.691 58.121 56.400 0.050 0.000 0.827 92 E CB -0.237 29.484 29.700 0.034 0.000 0.735 92 E HN 0.630 nan 8.360 nan 0.000 0.470 93 D N 0.195 120.668 120.400 0.121 0.000 2.349 93 D HA -0.006 4.633 4.640 -0.000 0.000 0.224 93 D C -0.069 176.381 176.300 0.251 0.000 1.029 93 D CA 0.327 54.456 54.000 0.215 0.000 0.879 93 D CB 0.058 41.019 40.800 0.269 0.000 0.906 93 D HN 0.075 nan 8.370 nan 0.000 0.528 94 T N 1.400 116.056 114.554 0.169 0.000 2.908 94 T HA 0.385 4.734 4.350 -0.000 0.000 0.301 94 T C 0.318 175.138 174.700 0.200 0.000 1.019 94 T CA 0.134 62.338 62.100 0.174 0.000 1.152 94 T CB 1.035 69.974 68.868 0.118 0.000 0.966 94 T HN 0.175 nan 8.240 nan 0.000 0.540 95 A N 2.835 125.812 122.820 0.262 0.000 2.456 95 A HA 0.587 4.907 4.320 -0.000 0.000 0.294 95 A C -1.299 176.412 177.584 0.211 0.000 1.057 95 A CA -0.772 51.372 52.037 0.178 0.000 0.623 95 A CB 0.680 19.693 19.000 0.023 0.000 1.338 95 A HN 0.581 nan 8.150 nan 0.000 0.464 96 V N 0.884 120.829 119.914 0.051 0.000 2.407 96 V HA 0.492 4.612 4.120 -0.000 0.000 0.278 96 V C -1.345 174.654 176.094 -0.158 0.000 1.037 96 V CA -0.047 62.239 62.300 -0.024 0.000 0.900 96 V CB 0.879 32.607 31.823 -0.159 0.000 0.983 96 V HN 0.635 nan 8.190 nan 0.000 0.459 97 Y N 4.882 125.088 120.300 -0.158 0.000 2.334 97 Y HA 0.552 5.102 4.550 -0.000 0.000 0.336 97 Y C -0.282 175.676 175.900 0.097 0.000 0.960 97 Y CA -0.814 57.306 58.100 0.034 0.000 1.164 97 Y CB 0.982 39.470 38.460 0.046 0.000 1.155 97 Y HN 0.533 nan 8.280 nan 0.000 0.478 98 Y N 1.930 122.497 120.300 0.445 0.000 2.361 98 Y HA 0.503 5.053 4.550 -0.001 0.000 0.332 98 Y C 0.484 176.414 175.900 0.050 0.000 1.101 98 Y CA -1.285 57.006 58.100 0.318 0.000 1.137 98 Y CB 0.981 39.699 38.460 0.431 0.000 1.207 98 Y HN 0.639 nan 8.280 nan 0.000 0.463 99 c N 0.798 119.219 118.600 -0.298 0.000 2.370 99 c HA 0.993 5.562 4.570 -0.000 0.000 0.354 99 c C 0.075 173.842 174.090 -0.537 0.000 1.218 99 c CA -0.782 55.011 56.329 -0.894 0.000 2.154 99 c CB 0.078 41.679 42.510 -1.515 0.000 2.391 99 c HN 0.999 nan 8.230 nan 0.000 0.540 100 A N 2.652 125.058 122.820 -0.689 0.000 2.515 100 A HA 0.894 5.214 4.320 -0.000 0.000 0.298 100 A C -0.480 176.703 177.584 -0.668 0.000 1.059 100 A CA -0.844 50.684 52.037 -0.849 0.000 0.698 100 A CB 1.153 19.198 19.000 -1.593 0.000 1.289 100 A HN 1.149 nan 8.150 nan 0.000 0.404 101 R N 1.520 121.732 120.500 -0.480 0.000 2.604 101 R HA 0.613 4.952 4.340 -0.000 0.000 0.287 101 R C -0.615 175.464 176.300 -0.367 0.000 0.970 101 R CA -0.522 55.368 56.100 -0.349 0.000 0.946 101 R CB 1.053 31.222 30.300 -0.219 0.000 1.127 101 R HN 0.680 nan 8.270 nan 0.000 0.473 102 Q N 1.483 121.112 119.800 -0.285 0.000 2.304 102 Q HA 0.187 4.527 4.340 -0.000 0.000 0.260 102 Q C 0.295 176.178 176.000 -0.195 0.000 0.965 102 Q CA 0.058 55.769 55.803 -0.154 0.000 0.898 102 Q CB 1.506 30.239 28.738 -0.009 0.000 1.196 102 Q HN 0.900 nan 8.270 nan 0.000 0.402 103 G N 1.527 110.259 108.800 -0.113 0.000 2.716 103 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.251 103 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.251 103 G C -0.894 173.876 174.900 -0.216 0.000 1.224 103 G CA -0.303 44.695 45.100 -0.170 0.000 0.891 103 G HN 0.506 nan 8.290 nan 0.000 0.561 104 Y N -0.065 120.260 120.300 0.041 0.000 2.335 104 Y HA 0.228 4.777 4.550 -0.001 0.000 0.331 104 Y C 1.942 177.871 175.900 0.049 0.000 1.094 104 Y CA -0.373 57.759 58.100 0.053 0.000 1.253 104 Y CB 1.006 39.495 38.460 0.047 0.000 1.203 104 Y HN 0.585 nan 8.280 nan 0.000 0.508 105 R N 1.682 122.301 120.500 0.198 0.000 2.134 105 R HA -0.261 4.079 4.340 -0.000 0.000 0.248 105 R C 1.856 178.218 176.300 0.104 0.000 1.143 105 R CA 1.927 58.101 56.100 0.122 0.000 0.957 105 R CB 0.093 30.457 30.300 0.107 0.000 0.867 105 R HN 0.710 nan 8.270 nan 0.000 0.441 106 R N -0.312 120.256 120.500 0.114 0.000 2.115 106 R HA -0.111 4.229 4.340 -0.000 0.000 0.230 106 R C 2.242 178.588 176.300 0.076 0.000 1.111 106 R CA 1.135 57.280 56.100 0.075 0.000 0.976 106 R CB -0.437 29.895 30.300 0.054 0.000 0.870 106 R HN 0.340 nan 8.270 nan 0.000 0.445 107 R N 0.589 121.159 120.500 0.116 0.000 2.128 107 R HA -0.013 4.327 4.340 -0.000 0.000 0.211 107 R C 0.686 177.030 176.300 0.073 0.000 1.067 107 R CA 1.393 57.555 56.100 0.103 0.000 1.010 107 R CB 0.392 30.790 30.300 0.163 0.000 0.922 107 R HN 0.188 nan 8.270 nan 0.000 0.457 108 S N -1.330 114.415 115.700 0.074 0.000 3.041 108 S HA 0.297 4.766 4.470 -0.000 0.000 0.250 108 S C 0.617 175.242 174.600 0.041 0.000 0.898 108 S CA -0.122 58.104 58.200 0.042 0.000 1.100 108 S CB 0.562 63.778 63.200 0.027 0.000 1.149 108 S HN 0.596 nan 8.310 nan 0.000 0.540 109 G N 3.456 112.284 108.800 0.047 0.000 2.661 109 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.327 109 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.327 109 G C 0.419 175.350 174.900 0.052 0.000 1.320 109 G CA 0.667 45.792 45.100 0.042 0.000 0.997 109 G HN 0.651 nan 8.290 nan 0.000 0.543 110 R N 1.212 121.739 120.500 0.045 0.000 2.466 110 R HA 0.372 4.711 4.340 -0.000 0.000 0.279 110 R C 1.252 177.620 176.300 0.114 0.000 0.976 110 R CA 0.305 56.450 56.100 0.076 0.000 1.081 110 R CB 0.345 30.674 30.300 0.048 0.000 1.215 110 R HN 0.617 nan 8.270 nan 0.000 0.546 111 G N 0.579 109.430 108.800 0.086 0.000 2.442 111 G HA2 0.141 4.101 3.960 -0.000 0.000 0.249 111 G HA3 0.141 4.101 3.960 -0.000 0.000 0.249 111 G C -0.400 174.674 174.900 0.290 0.000 1.263 111 G CA -0.449 44.715 45.100 0.106 0.000 0.846 111 G HN 0.089 nan 8.290 nan 0.000 0.555 112 F N 2.077 122.014 119.950 -0.023 0.000 2.494 112 F HA 0.141 4.668 4.527 -0.000 0.000 0.351 112 F C 1.342 177.181 175.800 0.065 0.000 1.205 112 F CA -1.773 56.193 58.000 -0.057 0.000 1.125 112 F CB 0.830 39.760 39.000 -0.118 0.000 1.268 112 F HN 0.613 nan 8.300 nan 0.000 0.593 113 D N 1.261 121.715 120.400 0.091 0.000 2.249 113 D HA -0.115 4.525 4.640 -0.000 0.000 0.205 113 D C -0.141 176.033 176.300 -0.211 0.000 0.962 113 D CA 0.864 54.816 54.000 -0.079 0.000 0.860 113 D CB -0.306 40.363 40.800 -0.218 0.000 0.955 113 D HN 0.336 nan 8.370 nan 0.000 0.505 114 Y N -1.145 119.181 120.300 0.042 0.000 2.391 114 Y HA 0.443 4.993 4.550 -0.000 0.000 0.341 114 Y C -0.798 175.117 175.900 0.025 0.000 0.965 114 Y CA -1.232 56.913 58.100 0.076 0.000 1.067 114 Y CB 1.509 39.930 38.460 -0.065 0.000 1.199 114 Y HN -0.229 nan 8.280 nan 0.000 0.450 115 W N 0.995 122.367 121.300 0.120 0.000 2.781 115 W HA 0.696 5.356 4.660 -0.000 0.000 0.345 115 W C 0.276 176.851 176.519 0.094 0.000 1.085 115 W CA -1.174 56.209 57.345 0.062 0.000 1.198 115 W CB 1.435 30.884 29.460 -0.018 0.000 1.423 115 W HN 0.658 nan 8.180 nan 0.000 0.532 116 G N 1.078 110.070 108.800 0.319 0.000 2.562 116 G HA2 0.264 4.224 3.960 -0.000 0.000 0.275 116 G HA3 0.264 4.224 3.960 -0.000 0.000 0.275 116 G C 0.658 175.788 174.900 0.384 0.000 1.196 116 G CA -0.374 44.884 45.100 0.263 0.000 0.908 116 G HN 0.485 nan 8.290 nan 0.000 0.524 117 Q N -0.180 119.785 119.800 0.274 0.000 2.230 117 Q HA 0.194 4.534 4.340 -0.000 0.000 0.202 117 Q C 0.957 177.145 176.000 0.313 0.000 0.963 117 Q CA 1.052 57.017 55.803 0.270 0.000 0.866 117 Q CB -0.608 28.227 28.738 0.161 0.000 0.931 117 Q HN 1.898 nan 8.270 nan 0.000 0.452 118 G N 1.042 109.982 108.800 0.234 0.000 2.788 118 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.686 118 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.686 118 G C -0.466 174.446 174.900 0.019 0.000 1.147 118 G CA -0.316 44.775 45.100 -0.014 0.000 0.755 118 G HN 0.569 nan 8.290 nan 0.000 0.634 119 T N -0.084 114.499 114.554 0.048 0.000 2.888 119 T HA 0.745 5.095 4.350 -0.000 0.000 0.284 119 T C 0.303 175.034 174.700 0.050 0.000 1.017 119 T CA -0.939 61.194 62.100 0.054 0.000 1.022 119 T CB 2.340 71.247 68.868 0.064 0.000 1.013 119 T HN 1.106 nan 8.240 nan 0.000 0.465 120 L N 2.744 123.993 121.223 0.043 0.000 2.275 120 L HA 0.593 4.932 4.340 -0.000 0.000 0.288 120 L C -1.138 175.765 176.870 0.054 0.000 1.046 120 L CA -0.906 53.974 54.840 0.067 0.000 0.805 120 L CB 1.097 43.194 42.059 0.063 0.000 1.193 120 L HN 0.579 nan 8.230 nan 0.000 0.426 121 V N 3.987 123.952 119.914 0.085 0.000 2.313 121 V HA 0.276 4.396 4.120 -0.000 0.000 0.278 121 V C 0.135 176.280 176.094 0.086 0.000 1.017 121 V CA -0.423 61.884 62.300 0.011 0.000 0.823 121 V CB 1.427 33.148 31.823 -0.169 0.000 1.010 121 V HN 0.746 nan 8.190 nan 0.000 0.443 122 T N 4.655 119.262 114.554 0.089 0.000 2.743 122 T HA 0.360 4.710 4.350 -0.000 0.000 0.292 122 T C 0.083 174.850 174.700 0.112 0.000 0.972 122 T CA -0.164 62.016 62.100 0.134 0.000 0.967 122 T CB 1.288 70.281 68.868 0.208 0.000 0.926 122 T HN 0.321 nan 8.240 nan 0.000 0.459 123 V N 4.051 124.020 119.914 0.092 0.000 2.180 123 V HA 0.382 4.501 4.120 -0.000 0.000 0.265 123 V C 0.374 176.497 176.094 0.047 0.000 1.214 123 V CA -0.303 62.037 62.300 0.067 0.000 1.130 123 V CB 0.249 32.109 31.823 0.063 0.000 1.266 123 V HN 0.849 nan 8.190 nan 0.000 0.473 124 S N 1.844 117.593 115.700 0.081 0.000 2.600 124 S HA 0.558 5.028 4.470 -0.000 0.000 0.300 124 S C 0.786 175.439 174.600 0.088 0.000 1.087 124 S CA 0.077 58.301 58.200 0.039 0.000 0.965 124 S CB 2.088 65.264 63.200 -0.040 0.000 1.089 124 S HN 0.673 nan 8.310 nan 0.000 0.496 125 S N 1.494 117.222 115.700 0.047 0.000 2.601 125 S HA 0.604 5.074 4.470 -0.000 0.000 0.244 125 S C 0.278 174.931 174.600 0.088 0.000 1.001 125 S CA -0.256 57.981 58.200 0.062 0.000 0.984 125 S CB 0.066 63.281 63.200 0.024 0.000 0.842 125 S HN 0.891 nan 8.310 nan 0.000 0.474 126 A N 1.266 124.186 122.820 0.166 0.000 2.269 126 A HA 0.846 5.166 4.320 -0.000 0.000 0.319 126 A C 0.163 177.963 177.584 0.361 0.000 1.110 126 A CA -0.607 51.566 52.037 0.227 0.000 0.847 126 A CB 0.962 20.034 19.000 0.120 0.000 1.161 126 A HN 0.383 nan 8.150 nan 0.000 0.497 127 S N -0.299 115.541 115.700 0.233 0.000 2.593 127 S HA 0.485 4.955 4.470 -0.000 0.000 0.297 127 S C -0.047 174.567 174.600 0.022 0.000 1.112 127 S CA -0.468 57.782 58.200 0.083 0.000 1.043 127 S CB 1.369 64.598 63.200 0.048 0.000 1.054 127 S HN 0.698 nan 8.310 nan 0.000 0.516 128 T N 3.033 117.512 114.554 -0.126 0.000 2.831 128 T HA 0.140 4.490 4.350 -0.000 0.000 0.291 128 T C 0.014 174.715 174.700 0.001 0.000 0.981 128 T CA 0.577 62.602 62.100 -0.124 0.000 1.174 128 T CB -0.316 68.490 68.868 -0.103 0.000 0.929 128 T HN 0.477 nan 8.240 nan 0.000 0.532 129 K N 2.295 122.724 120.400 0.048 0.000 2.468 129 K HA 0.585 4.905 4.320 -0.000 0.000 0.252 129 K C 0.319 176.868 176.600 -0.086 0.000 0.932 129 K CA -0.784 55.515 56.287 0.021 0.000 0.794 129 K CB 1.537 34.074 32.500 0.062 0.000 1.241 129 K HN 0.654 nan 8.250 nan 0.000 0.428 130 G N 3.365 112.083 108.800 -0.136 0.000 2.594 130 G HA2 0.270 4.230 3.960 -0.000 0.000 0.243 130 G HA3 0.270 4.230 3.960 -0.000 0.000 0.243 130 G C -2.389 172.402 174.900 -0.181 0.000 1.229 130 G CA -0.954 43.983 45.100 -0.272 0.000 0.843 130 G HN 0.473 nan 8.290 nan 0.000 0.578 131 P HA 0.259 nan 4.420 nan 0.000 0.282 131 P C -0.246 176.971 177.300 -0.138 0.000 1.249 131 P CA -0.423 62.618 63.100 -0.098 0.000 0.806 131 P CB 1.599 33.172 31.700 -0.212 0.000 0.984 132 S N 0.495 116.110 115.700 -0.140 0.000 2.584 132 S HA 0.365 4.835 4.470 -0.000 0.000 0.273 132 S C -0.105 174.187 174.600 -0.514 0.000 1.311 132 S CA -0.409 57.574 58.200 -0.361 0.000 1.034 132 S CB 0.347 63.310 63.200 -0.393 0.000 0.939 132 S HN 0.233 nan 8.310 nan 0.000 0.513 133 V N 4.404 123.908 119.914 -0.683 0.000 2.419 133 V HA 0.429 4.549 4.120 -0.000 0.000 0.287 133 V C -1.315 174.474 176.094 -0.509 0.000 1.017 133 V CA -0.552 61.460 62.300 -0.479 0.000 0.844 133 V CB 0.410 32.079 31.823 -0.258 0.000 1.011 133 V HN 0.707 nan 8.190 nan 0.000 0.429 134 F N 6.227 126.198 119.950 0.034 0.000 2.450 134 F HA 0.675 5.201 4.527 -0.000 0.000 0.332 134 F C -2.046 173.790 175.800 0.060 0.000 1.093 134 F CA -3.039 54.987 58.000 0.043 0.000 1.003 134 F CB 1.582 40.609 39.000 0.044 0.000 1.151 134 F HN 0.244 nan 8.300 nan 0.000 0.474 135 P HA 0.231 nan 4.420 nan 0.000 0.279 135 P C -0.841 176.570 177.300 0.185 0.000 1.239 135 P CA -0.229 62.988 63.100 0.196 0.000 0.789 135 P CB 1.301 33.099 31.700 0.164 0.000 0.933 136 L N 2.325 123.656 121.223 0.180 0.000 2.397 136 L HA 0.379 4.719 4.340 -0.000 0.000 0.263 136 L C 1.023 177.956 176.870 0.105 0.000 1.136 136 L CA -0.859 54.062 54.840 0.135 0.000 1.019 136 L CB 0.101 42.243 42.059 0.139 0.000 1.352 136 L HN 0.376 nan 8.230 nan 0.000 0.420 137 A N 4.578 127.452 122.820 0.089 0.000 2.546 137 A HA 0.236 4.556 4.320 -0.000 0.000 0.243 137 A C -1.901 175.710 177.584 0.045 0.000 1.063 137 A CA -0.708 51.372 52.037 0.072 0.000 0.757 137 A CB -0.431 18.607 19.000 0.063 0.000 0.991 137 A HN 0.426 nan 8.150 nan 0.000 0.503 138 P HA 0.084 nan 4.420 nan 0.000 0.263 138 P C 0.213 177.521 177.300 0.013 0.000 1.601 138 P CA 0.165 63.269 63.100 0.007 0.000 1.161 138 P CB 0.067 31.759 31.700 -0.013 0.000 1.730 139 S N 2.095 117.804 115.700 0.014 0.000 2.632 139 S HA 0.162 4.631 4.470 -0.000 0.000 0.267 139 S C 1.483 176.088 174.600 0.008 0.000 1.193 139 S CA 0.165 58.373 58.200 0.014 0.000 1.003 139 S CB 0.158 63.367 63.200 0.014 0.000 1.073 139 S HN 0.309 nan 8.310 nan 0.000 0.553 140 S N -0.530 115.174 115.700 0.008 0.000 2.607 140 S HA 0.190 4.659 4.470 -0.000 0.000 0.224 140 S C 0.747 175.350 174.600 0.004 0.000 0.969 140 S CA -0.103 58.100 58.200 0.005 0.000 0.927 140 S CB -0.496 62.708 63.200 0.006 0.000 0.772 140 S HN 0.689 nan 8.310 nan 0.000 0.533 141 K N 1.529 121.931 120.400 0.005 0.000 2.455 141 K HA 0.194 4.514 4.320 -0.000 0.000 0.206 141 K C 0.365 176.968 176.600 0.004 0.000 1.027 141 K CA 0.344 56.633 56.287 0.004 0.000 1.113 141 K CB 0.708 33.211 32.500 0.004 0.000 0.850 141 K HN 0.475 nan 8.250 nan 0.000 0.503 142 S N -0.516 115.185 115.700 0.002 0.000 2.901 142 S HA 0.126 4.595 4.470 -0.000 0.000 0.248 142 S C -0.300 174.295 174.600 -0.008 0.000 1.021 142 S CA -0.523 57.677 58.200 0.000 0.000 1.090 142 S CB 0.783 63.984 63.200 0.001 0.000 1.039 142 S HN -0.025 nan 8.310 nan 0.000 0.514 143 T N 1.140 115.691 114.554 -0.006 0.000 2.916 143 T HA 0.703 5.053 4.350 -0.000 0.000 0.298 143 T C -1.647 173.049 174.700 -0.006 0.000 1.031 143 T CA -0.241 61.853 62.100 -0.010 0.000 0.993 143 T CB 1.915 70.778 68.868 -0.007 0.000 1.045 143 T HN 0.290 nan 8.240 nan 0.000 0.454 144 S N 2.789 118.484 115.700 -0.009 0.000 2.614 144 S HA 0.682 5.151 4.470 -0.000 0.000 0.275 144 S C 0.543 175.138 174.600 -0.007 0.000 1.161 144 S CA 0.700 58.897 58.200 -0.005 0.000 0.969 144 S CB 0.599 63.798 63.200 -0.003 0.000 1.059 144 S HN 1.663 nan 8.310 nan 0.000 0.482 145 G N 4.007 112.805 108.800 -0.004 0.000 2.556 145 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.283 145 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.283 145 G C 0.770 175.667 174.900 -0.005 0.000 1.177 145 G CA 0.259 45.356 45.100 -0.004 0.000 0.978 145 G HN 1.772 nan 8.290 nan 0.000 0.554 146 G N -0.198 108.598 108.800 -0.007 0.000 3.314 146 G HA2 0.477 4.437 3.960 -0.000 0.000 0.238 146 G HA3 0.477 4.437 3.960 -0.000 0.000 0.238 146 G C 0.378 175.271 174.900 -0.013 0.000 1.184 146 G CA 1.437 46.533 45.100 -0.007 0.000 0.806 146 G HN 0.864 nan 8.290 nan 0.000 0.536 147 T N 0.430 114.973 114.554 -0.018 0.000 2.856 147 T HA 0.688 5.038 4.350 -0.000 0.000 0.283 147 T C -0.563 174.116 174.700 -0.036 0.000 1.008 147 T CA -0.155 61.926 62.100 -0.031 0.000 0.997 147 T CB 1.950 70.799 68.868 -0.032 0.000 0.992 147 T HN 0.293 nan 8.240 nan 0.000 0.454 148 A N 1.729 124.515 122.820 -0.057 0.000 2.422 148 A HA 0.883 5.203 4.320 -0.000 0.000 0.302 148 A C -0.418 177.106 177.584 -0.101 0.000 1.041 148 A CA -0.788 51.212 52.037 -0.061 0.000 0.708 148 A CB 1.245 20.215 19.000 -0.049 0.000 1.257 148 A HN 1.031 nan 8.150 nan 0.000 0.414 149 A N 1.218 123.990 122.820 -0.080 0.000 2.282 149 A HA 0.908 5.227 4.320 -0.000 0.000 0.319 149 A C -0.373 177.146 177.584 -0.109 0.000 1.121 149 A CA -0.133 51.843 52.037 -0.102 0.000 0.836 149 A CB 0.368 19.343 19.000 -0.042 0.000 1.146 149 A HN 2.166 nan 8.150 nan 0.000 0.494 150 L N -2.228 118.902 121.223 -0.156 0.000 2.892 150 L HA 1.034 5.374 4.340 -0.000 0.000 0.269 150 L C -0.133 176.678 176.870 -0.099 0.000 1.058 150 L CA 0.149 54.924 54.840 -0.108 0.000 0.923 150 L CB 1.075 43.043 42.059 -0.152 0.000 1.518 150 L HN 1.854 nan 8.230 nan 0.000 0.402 151 G N -1.394 107.466 108.800 0.100 0.000 2.320 151 G HA2 0.537 4.496 3.960 -0.000 0.000 0.297 151 G HA3 0.537 4.496 3.960 -0.000 0.000 0.297 151 G C -1.523 173.636 174.900 0.432 0.000 1.344 151 G CA -0.190 45.142 45.100 0.386 0.000 0.851 151 G HN 1.732 nan 8.290 nan 0.000 0.567 152 c N -0.820 118.044 118.600 0.441 0.000 2.498 152 c HA 0.836 5.406 4.570 -0.000 0.000 0.316 152 c C -0.142 174.065 174.090 0.196 0.000 1.209 152 c CA -1.244 55.228 56.329 0.239 0.000 1.518 152 c CB 0.574 43.143 42.510 0.098 0.000 2.147 152 c HN 1.108 nan 8.230 nan 0.000 0.483 153 L N 3.768 125.109 121.223 0.197 0.000 2.281 153 L HA 0.585 4.925 4.340 -0.000 0.000 0.285 153 L C -0.166 176.787 176.870 0.139 0.000 1.074 153 L CA -0.044 54.917 54.840 0.201 0.000 0.817 153 L CB 1.004 43.222 42.059 0.265 0.000 1.168 153 L HN 0.702 nan 8.230 nan 0.000 0.434 154 V N 6.406 126.396 119.914 0.126 0.000 2.259 154 V HA 0.379 4.498 4.120 -0.000 0.000 0.267 154 V C 0.325 176.540 176.094 0.202 0.000 1.051 154 V CA -0.598 61.744 62.300 0.071 0.000 0.830 154 V CB 0.302 32.133 31.823 0.013 0.000 1.080 154 V HN 0.727 nan 8.190 nan 0.000 0.467 155 K N 2.355 122.860 120.400 0.174 0.000 2.156 155 K HA 0.358 4.678 4.320 -0.000 0.000 0.250 155 K C -0.568 176.180 176.600 0.246 0.000 0.955 155 K CA -0.605 55.830 56.287 0.247 0.000 0.855 155 K CB 1.010 33.682 32.500 0.286 0.000 1.101 155 K HN 0.625 nan 8.250 nan 0.000 0.434 156 D N 1.936 122.457 120.400 0.202 0.000 3.082 156 D HA -0.233 4.407 4.640 -0.000 0.000 0.234 156 D C -1.156 175.256 176.300 0.187 0.000 1.159 156 D CA 1.277 55.352 54.000 0.126 0.000 0.875 156 D CB -1.175 39.688 40.800 0.106 0.000 0.946 156 D HN 0.493 nan 8.370 nan 0.000 0.411 157 Y N -1.033 119.334 120.300 0.112 0.000 2.644 157 Y HA 0.818 5.367 4.550 -0.000 0.000 0.338 157 Y C -1.377 174.735 175.900 0.354 0.000 1.119 157 Y CA -1.761 56.407 58.100 0.114 0.000 1.060 157 Y CB 1.634 40.098 38.460 0.006 0.000 1.294 157 Y HN 0.003 nan 8.280 nan 0.000 0.472 158 F N 2.433 122.549 119.950 0.277 0.000 2.686 158 F HA 0.563 5.090 4.527 -0.001 0.000 0.315 158 F C -3.309 172.705 175.800 0.357 0.000 1.088 158 F CA -2.315 55.840 58.000 0.259 0.000 1.034 158 F CB 1.551 40.553 39.000 0.005 0.000 1.280 158 F HN 0.465 nan 8.300 nan 0.000 0.463 159 P HA 0.301 nan 4.420 nan 0.000 0.306 159 P C -0.780 176.885 177.300 0.608 0.000 1.309 159 P CA -0.200 63.262 63.100 0.603 0.000 0.759 159 P CB 1.246 33.047 31.700 0.170 0.000 1.314 160 E N 0.051 120.527 120.200 0.459 0.000 2.392 160 E HA 0.233 4.583 4.350 -0.000 0.000 0.256 160 E C -1.747 174.900 176.600 0.079 0.000 1.145 160 E CA -1.163 55.377 56.400 0.234 0.000 0.929 160 E CB -0.306 29.388 29.700 -0.009 0.000 0.998 160 E HN 0.459 nan 8.360 nan 0.000 0.442 161 P HA 0.375 nan 4.420 nan 0.000 0.317 161 P C -1.108 176.172 177.300 -0.033 0.000 1.301 161 P CA -0.569 62.546 63.100 0.024 0.000 0.799 161 P CB 1.024 32.717 31.700 -0.013 0.000 1.344 162 V N -0.427 119.466 119.914 -0.034 0.000 2.760 162 V HA 0.458 4.578 4.120 -0.000 0.000 0.309 162 V C 0.101 176.146 176.094 -0.081 0.000 1.077 162 V CA -0.482 61.745 62.300 -0.122 0.000 0.910 162 V CB 1.853 33.491 31.823 -0.309 0.000 1.008 162 V HN 0.863 nan 8.190 nan 0.000 0.424 163 T N 1.770 116.274 114.554 -0.083 0.000 2.902 163 T HA 0.857 5.207 4.350 -0.000 0.000 0.283 163 T C -0.791 173.858 174.700 -0.085 0.000 1.009 163 T CA -0.639 61.424 62.100 -0.063 0.000 1.051 163 T CB 1.767 70.603 68.868 -0.053 0.000 0.999 163 T HN 0.402 nan 8.240 nan 0.000 0.474 164 V N 2.452 122.322 119.914 -0.074 0.000 2.841 164 V HA 0.824 4.944 4.120 -0.000 0.000 0.310 164 V C -0.244 175.778 176.094 -0.121 0.000 1.090 164 V CA -0.700 61.520 62.300 -0.133 0.000 0.930 164 V CB 2.243 33.995 31.823 -0.118 0.000 1.014 164 V HN 1.371 nan 8.190 nan 0.000 0.425 165 S N 1.894 117.454 115.700 -0.233 0.000 2.651 165 S HA 0.809 5.279 4.470 -0.000 0.000 0.279 165 S C -2.040 172.359 174.600 -0.336 0.000 1.148 165 S CA -0.860 57.260 58.200 -0.133 0.000 0.837 165 S CB 1.851 65.022 63.200 -0.049 0.000 1.138 165 S HN 0.528 nan 8.310 nan 0.000 0.478 166 W N 1.147 122.458 121.300 0.018 0.000 2.600 166 W HA 0.567 5.227 4.660 -0.000 0.000 0.325 166 W C -0.349 176.197 176.519 0.045 0.000 1.034 166 W CA -0.226 57.145 57.345 0.044 0.000 1.226 166 W CB 0.885 30.378 29.460 0.056 0.000 1.379 166 W HN 0.832 nan 8.180 nan 0.000 0.466 167 N N 2.396 121.226 118.700 0.218 0.000 2.696 167 N HA -0.251 4.488 4.740 -0.000 0.000 0.256 167 N C 0.497 176.051 175.510 0.073 0.000 1.031 167 N CA 1.552 54.680 53.050 0.130 0.000 0.730 167 N CB -1.664 36.911 38.487 0.147 0.000 0.894 167 N HN 0.607 nan 8.380 nan 0.000 0.544 168 S N -3.198 112.520 115.700 0.031 0.000 2.675 168 S HA -0.235 4.235 4.470 -0.000 0.000 0.258 168 S C 1.288 175.903 174.600 0.025 0.000 1.282 168 S CA 2.355 60.562 58.200 0.012 0.000 1.471 168 S CB -1.359 61.848 63.200 0.010 0.000 1.848 168 S HN 1.919 nan 8.310 nan 0.000 0.655 169 G N -0.436 108.399 108.800 0.059 0.000 2.164 169 G HA2 0.177 4.137 3.960 -0.000 0.000 0.154 169 G HA3 0.177 4.137 3.960 -0.000 0.000 0.154 169 G C 0.541 175.481 174.900 0.068 0.000 1.014 169 G CA 0.806 45.946 45.100 0.066 0.000 0.683 169 G HN 1.527 nan 8.290 nan 0.000 0.500 170 A N -0.748 122.115 122.820 0.073 0.000 2.123 170 A HA 0.625 4.945 4.320 -0.000 0.000 0.214 170 A C 1.011 178.639 177.584 0.074 0.000 1.152 170 A CA 1.364 53.437 52.037 0.059 0.000 0.728 170 A CB 0.123 19.151 19.000 0.046 0.000 0.814 170 A HN 1.211 nan 8.150 nan 0.000 0.464 171 L N 0.946 122.240 121.223 0.118 0.000 2.294 171 L HA 0.508 4.848 4.340 -0.000 0.000 0.283 171 L C 0.746 177.676 176.870 0.100 0.000 1.015 171 L CA 0.883 55.792 54.840 0.116 0.000 0.831 171 L CB 1.367 43.538 42.059 0.185 0.000 1.217 171 L HN 0.232 nan 8.230 nan 0.000 0.420 172 T N -1.425 113.150 114.554 0.035 0.000 2.993 172 T HA 0.212 4.562 4.350 -0.000 0.000 0.260 172 T C 0.719 175.387 174.700 -0.053 0.000 0.939 172 T CA -0.011 62.096 62.100 0.012 0.000 0.886 172 T CB -0.080 68.802 68.868 0.023 0.000 1.209 172 T HN 0.391 nan 8.240 nan 0.000 0.518 173 S N 1.560 117.224 115.700 -0.060 0.000 2.498 173 S HA 0.471 4.941 4.470 -0.000 0.000 0.281 173 S C 1.472 175.972 174.600 -0.167 0.000 1.265 173 S CA 0.670 58.816 58.200 -0.090 0.000 1.071 173 S CB -0.022 63.142 63.200 -0.061 0.000 0.894 173 S HN 1.125 nan 8.310 nan 0.000 0.491 174 G N 2.577 111.245 108.800 -0.220 0.000 2.143 174 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.248 174 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.248 174 G C 0.060 174.634 174.900 -0.543 0.000 0.991 174 G CA 0.037 44.925 45.100 -0.352 0.000 0.689 174 G HN 0.711 nan 8.290 nan 0.000 0.522 175 V N 2.518 122.164 119.914 -0.447 0.000 2.461 175 V HA 0.468 4.588 4.120 -0.000 0.000 0.275 175 V C 0.185 176.023 176.094 -0.427 0.000 1.047 175 V CA -0.645 61.421 62.300 -0.390 0.000 0.955 175 V CB 1.122 32.857 31.823 -0.147 0.000 0.988 175 V HN 0.352 nan 8.190 nan 0.000 0.471 176 H N 2.410 121.397 119.070 -0.139 0.000 2.589 176 H HA 0.453 5.008 4.556 -0.000 0.000 0.335 176 H C -0.290 174.885 175.328 -0.255 0.000 1.019 176 H CA -0.516 55.376 56.048 -0.261 0.000 1.213 176 H CB 1.910 31.416 29.762 -0.427 0.000 1.472 176 H HN 0.528 nan 8.280 nan 0.000 0.508 177 T N 5.014 119.516 114.554 -0.087 0.000 2.772 177 T HA 0.303 4.652 4.350 -0.000 0.000 0.288 177 T C 0.257 174.912 174.700 -0.075 0.000 0.994 177 T CA -0.540 61.561 62.100 0.002 0.000 0.951 177 T CB 0.064 68.983 68.868 0.083 0.000 0.933 177 T HN 0.181 nan 8.240 nan 0.000 0.447 178 F N 3.541 123.562 119.950 0.118 0.000 2.410 178 F HA 0.369 4.896 4.527 -0.001 0.000 0.334 178 F C -1.611 174.235 175.800 0.076 0.000 1.134 178 F CA -2.328 55.724 58.000 0.086 0.000 1.227 178 F CB -0.074 38.975 39.000 0.081 0.000 1.194 178 F HN 0.325 nan 8.300 nan 0.000 0.571 179 P HA 0.049 nan 4.420 nan 0.000 0.265 179 P C -0.686 176.706 177.300 0.153 0.000 1.187 179 P CA -0.103 63.085 63.100 0.147 0.000 0.766 179 P CB 0.310 32.083 31.700 0.121 0.000 0.820 180 A N 2.887 125.765 122.820 0.096 0.000 2.492 180 A HA 0.289 4.609 4.320 -0.000 0.000 0.236 180 A C -0.188 177.448 177.584 0.086 0.000 1.078 180 A CA 0.213 52.301 52.037 0.085 0.000 0.773 180 A CB 0.052 19.003 19.000 -0.082 0.000 1.023 180 A HN 0.384 nan 8.150 nan 0.000 0.504 181 V N 2.427 122.431 119.914 0.151 0.000 2.525 181 V HA 0.253 4.373 4.120 -0.000 0.000 0.299 181 V C -0.527 175.711 176.094 0.239 0.000 1.034 181 V CA -0.509 61.885 62.300 0.158 0.000 0.863 181 V CB 1.462 33.346 31.823 0.102 0.000 0.999 181 V HN 0.832 nan 8.190 nan 0.000 0.423 182 L N 5.723 127.094 121.223 0.246 0.000 2.456 182 L HA 0.301 4.640 4.340 -0.000 0.000 0.277 182 L C 0.577 177.420 176.870 -0.045 0.000 1.124 182 L CA 0.870 55.752 54.840 0.070 0.000 0.880 182 L CB 0.383 42.454 42.059 0.020 0.000 1.192 182 L HN 0.706 nan 8.230 nan 0.000 0.463 183 Q N 1.798 121.537 119.800 -0.102 0.000 2.471 183 Q HA 0.103 4.443 4.340 -0.000 0.000 0.223 183 Q C 1.277 177.211 176.000 -0.110 0.000 1.045 183 Q CA 0.522 56.276 55.803 -0.080 0.000 0.956 183 Q CB 0.826 29.524 28.738 -0.068 0.000 1.249 183 Q HN 0.843 nan 8.270 nan 0.000 0.549 184 S N -1.105 114.551 115.700 -0.074 0.000 2.470 184 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 184 S C 1.860 176.409 174.600 -0.084 0.000 1.006 184 S CA 0.832 58.989 58.200 -0.073 0.000 0.934 184 S CB -0.209 62.964 63.200 -0.045 0.000 0.778 184 S HN 0.660 nan 8.310 nan 0.000 0.517 185 S N 1.238 116.889 115.700 -0.082 0.000 2.440 185 S HA 0.184 4.654 4.470 -0.000 0.000 0.238 185 S C 1.851 176.375 174.600 -0.126 0.000 1.010 185 S CA 1.457 59.609 58.200 -0.080 0.000 0.972 185 S CB -1.062 62.102 63.200 -0.060 0.000 0.774 185 S HN 1.560 nan 8.310 nan 0.000 0.501 186 G N 0.336 109.017 108.800 -0.199 0.000 2.259 186 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.217 186 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.217 186 G C 0.037 174.632 174.900 -0.509 0.000 1.001 186 G CA 0.044 44.958 45.100 -0.311 0.000 0.627 186 G HN 0.516 nan 8.290 nan 0.000 0.501 187 L N 0.189 121.186 121.223 -0.375 0.000 2.454 187 L HA 0.662 5.002 4.340 -0.000 0.000 0.256 187 L C 1.023 177.593 176.870 -0.500 0.000 1.136 187 L CA -1.109 53.478 54.840 -0.421 0.000 0.804 187 L CB 0.254 42.220 42.059 -0.155 0.000 1.181 187 L HN 0.068 nan 8.230 nan 0.000 0.469 188 Y N -0.321 119.725 120.300 -0.422 0.000 2.418 188 Y HA 0.481 5.031 4.550 -0.001 0.000 0.327 188 Y C 0.584 176.310 175.900 -0.289 0.000 1.309 188 Y CA -0.468 57.332 58.100 -0.500 0.000 1.423 188 Y CB 1.413 39.316 38.460 -0.929 0.000 1.423 188 Y HN 0.500 nan 8.280 nan 0.000 0.532 189 S N 0.373 116.170 115.700 0.162 0.000 2.580 189 S HA 0.713 5.183 4.470 -0.000 0.000 0.281 189 S C -2.283 172.493 174.600 0.292 0.000 1.129 189 S CA -0.642 57.721 58.200 0.272 0.000 0.862 189 S CB 0.463 63.762 63.200 0.164 0.000 1.090 189 S HN 0.743 nan 8.310 nan 0.000 0.451 190 L N 0.647 122.051 121.223 0.301 0.000 2.947 190 L HA 0.946 5.285 4.340 -0.000 0.000 0.267 190 L C -1.107 175.902 176.870 0.232 0.000 1.004 190 L CA -0.574 54.416 54.840 0.251 0.000 0.937 190 L CB 1.174 43.397 42.059 0.272 0.000 1.496 190 L HN 0.637 nan 8.230 nan 0.000 0.409 191 S N -0.416 115.443 115.700 0.264 0.000 2.549 191 S HA 0.872 5.342 4.470 -0.000 0.000 0.280 191 S C -0.722 174.124 174.600 0.410 0.000 1.109 191 S CA -0.397 57.972 58.200 0.283 0.000 0.905 191 S CB 1.581 64.919 63.200 0.230 0.000 1.081 191 S HN 1.117 nan 8.310 nan 0.000 0.477 192 S N 0.990 116.911 115.700 0.369 0.000 2.475 192 S HA 0.787 5.257 4.470 -0.000 0.000 0.298 192 S C -0.304 174.588 174.600 0.487 0.000 1.119 192 S CA -0.487 57.968 58.200 0.426 0.000 1.085 192 S CB 0.486 63.949 63.200 0.437 0.000 1.028 192 S HN 1.469 nan 8.310 nan 0.000 0.489 193 V N 2.320 122.423 119.914 0.314 0.000 3.074 193 V HA 1.018 5.137 4.120 -0.000 0.000 0.314 193 V C -0.618 175.358 176.094 -0.197 0.000 1.117 193 V CA -0.672 61.697 62.300 0.115 0.000 1.014 193 V CB 1.411 33.357 31.823 0.206 0.000 1.057 193 V HN 0.801 nan 8.190 nan 0.000 0.438 194 V N 1.218 120.897 119.914 -0.393 0.000 3.178 194 V HA 0.869 4.989 4.120 -0.000 0.000 0.302 194 V C -0.459 175.396 176.094 -0.399 0.000 1.262 194 V CA 0.479 62.459 62.300 -0.533 0.000 1.030 194 V CB 2.805 34.067 31.823 -0.935 0.000 1.074 194 V HN 1.512 nan 8.190 nan 0.000 0.438 195 T N 2.166 116.519 114.554 -0.334 0.000 2.887 195 T HA 0.891 5.241 4.350 -0.000 0.000 0.288 195 T C -0.610 173.944 174.700 -0.242 0.000 1.021 195 T CA -0.290 61.666 62.100 -0.240 0.000 1.000 195 T CB 1.480 70.262 68.868 -0.143 0.000 1.034 195 T HN 1.772 nan 8.240 nan 0.000 0.467 196 V N -2.106 117.684 119.914 -0.208 0.000 3.216 196 V HA 0.800 4.920 4.120 -0.000 0.000 0.302 196 V C -3.181 172.864 176.094 -0.082 0.000 1.286 196 V CA -2.936 59.270 62.300 -0.158 0.000 1.048 196 V CB 1.744 33.421 31.823 -0.244 0.000 1.081 196 V HN 0.750 nan 8.190 nan 0.000 0.442 197 P HA 0.199 nan 4.420 nan 0.000 0.267 197 P C 0.852 178.154 177.300 0.004 0.000 1.209 197 P CA 0.441 63.537 63.100 -0.007 0.000 0.763 197 P CB 1.253 32.960 31.700 0.012 0.000 0.816 198 S N 2.762 118.460 115.700 -0.003 0.000 2.380 198 S HA -0.199 4.270 4.470 -0.000 0.000 0.229 198 S C 2.007 176.621 174.600 0.023 0.000 1.043 198 S CA 2.184 60.387 58.200 0.005 0.000 1.038 198 S CB -0.791 62.410 63.200 0.001 0.000 0.872 198 S HN 0.718 nan 8.310 nan 0.000 0.456 199 S N 2.261 117.974 115.700 0.022 0.000 2.370 199 S HA -0.170 4.300 4.470 -0.000 0.000 0.226 199 S C 2.019 176.643 174.600 0.041 0.000 1.033 199 S CA 1.465 59.680 58.200 0.026 0.000 1.011 199 S CB -0.920 62.292 63.200 0.019 0.000 0.852 199 S HN 0.688 nan 8.310 nan 0.000 0.457 200 S N 2.205 117.941 115.700 0.059 0.000 2.474 200 S HA 0.104 4.574 4.470 -0.000 0.000 0.235 200 S C 1.800 176.471 174.600 0.119 0.000 0.997 200 S CA 0.567 58.818 58.200 0.085 0.000 0.949 200 S CB -0.900 62.376 63.200 0.126 0.000 0.766 200 S HN 0.509 nan 8.310 nan 0.000 0.517 201 L N 1.015 122.313 121.223 0.124 0.000 2.089 201 L HA -0.118 4.222 4.340 -0.000 0.000 0.213 201 L C 2.835 179.765 176.870 0.101 0.000 1.079 201 L CA 1.613 56.541 54.840 0.145 0.000 0.758 201 L CB -1.146 40.966 42.059 0.088 0.000 0.891 201 L HN 0.604 nan 8.230 nan 0.000 0.433 202 G N -2.290 106.547 108.800 0.061 0.000 2.494 202 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 202 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 202 G C 1.638 176.551 174.900 0.022 0.000 1.140 202 G CA 0.972 46.095 45.100 0.039 0.000 0.801 202 G HN 0.328 nan 8.290 nan 0.000 0.536 203 T N -1.115 113.448 114.554 0.015 0.000 3.021 203 T HA 0.115 4.465 4.350 -0.000 0.000 0.245 203 T C 1.095 175.767 174.700 -0.046 0.000 1.028 203 T CA 0.518 62.612 62.100 -0.009 0.000 1.139 203 T CB -0.060 68.805 68.868 -0.006 0.000 0.884 203 T HN 0.243 nan 8.240 nan 0.000 0.457 204 Q N 1.955 121.713 119.800 -0.071 0.000 2.235 204 Q HA 0.415 4.754 4.340 -0.000 0.000 0.250 204 Q C -0.867 174.902 176.000 -0.386 0.000 0.909 204 Q CA 0.018 55.684 55.803 -0.229 0.000 0.910 204 Q CB 1.292 29.868 28.738 -0.271 0.000 1.223 204 Q HN 0.225 nan 8.270 nan 0.000 0.432 205 T N 3.985 118.273 114.554 -0.443 0.000 2.909 205 T HA 0.486 4.836 4.350 -0.000 0.000 0.286 205 T C -1.157 173.182 174.700 -0.602 0.000 1.002 205 T CA -0.050 61.838 62.100 -0.353 0.000 1.074 205 T CB 0.280 69.059 68.868 -0.148 0.000 0.984 205 T HN 0.414 nan 8.240 nan 0.000 0.495 206 Y N 1.557 121.924 120.300 0.111 0.000 2.346 206 Y HA 0.604 5.154 4.550 -0.000 0.000 0.332 206 Y C -0.252 175.797 175.900 0.248 0.000 0.985 206 Y CA -1.115 57.106 58.100 0.201 0.000 1.112 206 Y CB 1.104 39.674 38.460 0.184 0.000 1.170 206 Y HN 0.441 nan 8.280 nan 0.000 0.447 207 I N 3.492 124.295 120.570 0.388 0.000 2.534 207 I HA 0.370 4.540 4.170 -0.000 0.000 0.288 207 I C -0.814 175.273 176.117 -0.049 0.000 1.077 207 I CA -0.878 60.516 61.300 0.157 0.000 1.051 207 I CB 1.621 39.657 38.000 0.060 0.000 1.234 207 I HN 0.697 nan 8.210 nan 0.000 0.425 208 c N 2.573 120.929 118.600 -0.407 0.000 2.246 208 c HA 0.546 5.115 4.570 -0.000 0.000 0.329 208 c C 0.053 173.841 174.090 -0.502 0.000 1.221 208 c CA -1.017 54.737 56.329 -0.957 0.000 1.697 208 c CB -1.365 40.183 42.510 -1.605 0.000 2.312 208 c HN 0.796 nan 8.230 nan 0.000 0.509 209 N N 2.179 120.642 118.700 -0.396 0.000 2.442 209 N HA 0.479 5.219 4.740 -0.000 0.000 0.265 209 N C -0.782 174.586 175.510 -0.238 0.000 1.138 209 N CA -0.402 52.506 53.050 -0.237 0.000 0.956 209 N CB 1.089 39.482 38.487 -0.156 0.000 1.067 209 N HN 0.627 nan 8.380 nan 0.000 0.474 210 V N 2.417 122.219 119.914 -0.188 0.000 2.376 210 V HA 0.286 4.405 4.120 -0.000 0.000 0.287 210 V C -0.322 175.704 176.094 -0.113 0.000 1.015 210 V CA -0.945 61.255 62.300 -0.167 0.000 0.834 210 V CB 0.901 32.614 31.823 -0.183 0.000 1.001 210 V HN 0.693 nan 8.190 nan 0.000 0.428 211 N N 2.799 121.443 118.700 -0.093 0.000 2.487 211 N HA 0.412 5.152 4.740 -0.000 0.000 0.292 211 N C -0.750 174.750 175.510 -0.018 0.000 1.108 211 N CA -0.336 52.681 53.050 -0.054 0.000 0.956 211 N CB 1.415 39.868 38.487 -0.056 0.000 1.176 211 N HN 0.766 nan 8.380 nan 0.000 0.484 212 H N 2.145 121.156 119.070 -0.099 0.000 2.895 212 H HA 0.138 4.694 4.556 -0.000 0.000 0.282 212 H C 0.236 175.539 175.328 -0.043 0.000 1.338 212 H CA -0.220 55.777 56.048 -0.085 0.000 1.595 212 H CB 0.532 30.230 29.762 -0.107 0.000 1.771 212 H HN 0.538 nan 8.280 nan 0.000 0.573 213 K N 2.344 122.650 120.400 -0.157 0.000 1.991 213 K HA -0.086 4.234 4.320 -0.000 0.000 0.212 213 K C -1.000 175.558 176.600 -0.070 0.000 1.049 213 K CA 1.384 57.617 56.287 -0.091 0.000 0.932 213 K CB -0.797 31.646 32.500 -0.095 0.000 0.717 213 K HN 0.375 nan 8.250 nan 0.000 0.441 214 P HA -0.193 nan 4.420 nan 0.000 0.219 214 P C 0.862 178.222 177.300 0.099 0.000 1.149 214 P CA 1.737 64.791 63.100 -0.075 0.000 0.835 214 P CB -0.024 31.577 31.700 -0.166 0.000 0.778 215 S N -3.705 112.160 115.700 0.274 0.000 2.749 215 S HA 0.218 4.688 4.470 -0.000 0.000 0.246 215 S C 0.759 175.428 174.600 0.116 0.000 1.023 215 S CA -0.240 58.080 58.200 0.201 0.000 1.012 215 S CB -1.007 62.299 63.200 0.177 0.000 0.942 215 S HN -0.053 nan 8.310 nan 0.000 0.531 216 N N 1.555 120.307 118.700 0.087 0.000 2.666 216 N HA -0.156 4.584 4.740 -0.000 0.000 0.248 216 N C -0.664 174.867 175.510 0.036 0.000 1.118 216 N CA 1.373 54.447 53.050 0.040 0.000 0.722 216 N CB -1.805 36.694 38.487 0.019 0.000 1.050 216 N HN 0.656 nan 8.380 nan 0.000 0.550 217 T N 0.408 115.000 114.554 0.064 0.000 2.909 217 T HA 0.438 4.787 4.350 -0.000 0.000 0.289 217 T C 0.298 175.001 174.700 0.005 0.000 1.005 217 T CA -0.263 61.848 62.100 0.017 0.000 1.084 217 T CB 1.782 70.638 68.868 -0.020 0.000 0.975 217 T HN 0.268 nan 8.240 nan 0.000 0.509 218 K N 2.541 122.925 120.400 -0.026 0.000 2.695 218 K HA 0.493 4.813 4.320 -0.000 0.000 0.255 218 K C -1.724 174.841 176.600 -0.059 0.000 1.016 218 K CA -0.471 55.792 56.287 -0.040 0.000 0.928 218 K CB 0.534 33.014 32.500 -0.032 0.000 1.235 218 K HN 0.383 nan 8.250 nan 0.000 0.467 219 V N 2.321 122.185 119.914 -0.082 0.000 2.815 219 V HA 0.616 4.736 4.120 -0.000 0.000 0.314 219 V C -0.899 175.131 176.094 -0.107 0.000 1.064 219 V CA -0.789 61.455 62.300 -0.093 0.000 0.952 219 V CB 2.139 33.892 31.823 -0.117 0.000 1.020 219 V HN 0.751 nan 8.190 nan 0.000 0.439 220 D N 1.480 121.823 120.400 -0.094 0.000 2.330 220 D HA 0.373 5.013 4.640 -0.000 0.000 0.249 220 D C -0.665 175.589 176.300 -0.076 0.000 1.306 220 D CA -0.488 53.452 54.000 -0.099 0.000 0.956 220 D CB 1.273 42.029 40.800 -0.074 0.000 1.261 220 D HN 0.420 nan 8.370 nan 0.000 0.544 221 K N 1.358 121.704 120.400 -0.091 0.000 2.205 221 K HA 0.288 4.607 4.320 -0.000 0.000 0.279 221 K C -0.331 176.267 176.600 -0.003 0.000 1.027 221 K CA -0.639 55.623 56.287 -0.041 0.000 0.932 221 K CB 0.891 33.367 32.500 -0.040 0.000 1.032 221 K HN 0.094 nan 8.250 nan 0.000 0.466 222 K N 4.733 125.158 120.400 0.041 0.000 2.268 222 K HA 0.202 4.522 4.320 -0.000 0.000 0.276 222 K C -0.995 175.686 176.600 0.135 0.000 1.080 222 K CA -0.695 55.646 56.287 0.091 0.000 0.910 222 K CB 0.580 33.123 32.500 0.072 0.000 1.163 222 K HN 0.432 nan 8.250 nan 0.000 0.465 223 V N 3.651 123.692 119.914 0.212 0.000 2.637 223 V HA 0.215 4.334 4.120 -0.000 0.000 0.296 223 V C 0.088 176.304 176.094 0.204 0.000 1.046 223 V CA -0.038 62.398 62.300 0.227 0.000 1.066 223 V CB 0.874 32.892 31.823 0.324 0.000 0.968 223 V HN 0.880 nan 8.190 nan 0.000 0.483 224 E N 4.113 124.404 120.200 0.151 0.000 2.378 224 E HA 0.410 4.760 4.350 -0.000 0.000 0.283 224 E C -2.957 173.699 176.600 0.094 0.000 0.979 224 E CA -1.857 54.619 56.400 0.127 0.000 0.795 224 E CB 2.541 32.304 29.700 0.106 0.000 1.221 224 E HN 0.470 nan 8.360 nan 0.000 0.428 225 P HA -0.025 nan 4.420 nan 0.000 0.261 225 P C -0.880 176.450 177.300 0.051 0.000 1.183 225 P CA 0.279 63.414 63.100 0.059 0.000 0.761 225 P CB 0.221 31.952 31.700 0.053 0.000 0.785 226 K N 0.000 120.427 120.400 0.045 0.000 2.780 226 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 226 K CA 0.000 56.310 56.287 0.038 0.000 0.838 226 K CB 0.000 32.521 32.500 0.034 0.000 1.064 226 K HN 0.000 nan 8.250 nan 0.000 0.543