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 2qr0_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNFS SSSIHWVRQA PGKGLEWVAY DATA SEQUENCE IPSYSYTSYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YcARYYGTGM DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSSXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSC 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 0.000 176.566 176.600 -0.056 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.014 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 2 V N 4.449 124.258 119.914 -0.176 0.000 2.546 2 V HA 0.444 4.564 4.120 -0.001 0.000 0.284 2 V C 0.244 176.164 176.094 -0.290 0.000 1.050 2 V CA -0.014 62.084 62.300 -0.336 0.000 0.981 2 V CB 1.259 32.468 31.823 -1.023 0.000 0.990 2 V HN 0.616 nan 8.190 nan 0.000 0.474 3 Q N 3.970 123.705 119.800 -0.107 0.000 2.386 3 Q HA 0.715 5.055 4.340 -0.001 0.000 0.274 3 Q C -2.193 173.831 176.000 0.041 0.000 1.011 3 Q CA -1.021 54.764 55.803 -0.030 0.000 0.867 3 Q CB 1.993 30.732 28.738 0.001 0.000 1.409 3 Q HN 0.406 nan 8.270 nan 0.000 0.395 4 L N 1.603 122.860 121.223 0.057 0.000 2.329 4 L HA 0.719 5.059 4.340 -0.001 0.000 0.279 4 L C -0.999 175.887 176.870 0.027 0.000 1.014 4 L CA -0.688 54.174 54.840 0.037 0.000 0.814 4 L CB 2.272 44.353 42.059 0.036 0.000 1.257 4 L HN 0.667 nan 8.230 nan 0.000 0.424 5 V N 2.349 122.257 119.914 -0.010 0.000 2.577 5 V HA 0.512 4.631 4.120 -0.001 0.000 0.303 5 V C -0.436 175.664 176.094 0.011 0.000 1.042 5 V CA -0.829 61.477 62.300 0.010 0.000 0.872 5 V CB 1.820 33.639 31.823 -0.005 0.000 0.998 5 V HN 0.702 nan 8.190 nan 0.000 0.423 6 E N 2.189 122.425 120.200 0.061 0.000 2.222 6 E HA 0.866 5.216 4.350 -0.001 0.000 0.267 6 E C -0.459 176.194 176.600 0.089 0.000 0.963 6 E CA -0.460 56.005 56.400 0.109 0.000 0.837 6 E CB 2.143 31.957 29.700 0.191 0.000 1.183 6 E HN 0.891 nan 8.360 nan 0.000 0.403 7 S N -0.803 114.957 115.700 0.100 0.000 2.587 7 S HA 0.669 5.139 4.470 -0.001 0.000 0.269 7 S C 0.451 175.076 174.600 0.041 0.000 1.154 7 S CA -0.439 57.794 58.200 0.055 0.000 0.824 7 S CB 1.410 64.632 63.200 0.037 0.000 1.118 7 S HN 0.973 nan 8.310 nan 0.000 0.462 8 G N -0.354 108.449 108.800 0.004 0.000 2.176 8 G HA2 0.042 4.002 3.960 -0.001 0.000 0.232 8 G HA3 0.042 4.002 3.960 -0.001 0.000 0.232 8 G C 0.664 175.527 174.900 -0.062 0.000 0.986 8 G CA 0.146 45.230 45.100 -0.026 0.000 0.643 8 G HN 1.606 nan 8.290 nan 0.000 0.522 9 G N -0.451 108.317 108.800 -0.055 0.000 2.606 9 G HA2 0.751 4.711 3.960 -0.001 0.000 0.252 9 G HA3 0.751 4.711 3.960 -0.001 0.000 0.252 9 G C 0.656 175.514 174.900 -0.070 0.000 1.206 9 G CA 1.009 46.063 45.100 -0.077 0.000 0.861 9 G HN 1.692 nan 8.290 nan 0.000 0.561 10 G N -0.944 107.812 108.800 -0.072 0.000 2.404 10 G HA2 0.304 4.264 3.960 -0.001 0.000 0.253 10 G HA3 0.304 4.264 3.960 -0.001 0.000 0.253 10 G C -1.368 173.507 174.900 -0.041 0.000 1.253 10 G CA -0.806 44.257 45.100 -0.063 0.000 0.917 10 G HN 0.843 nan 8.290 nan 0.000 0.480 11 L N 1.140 122.354 121.223 -0.014 0.000 2.292 11 L HA 0.705 5.045 4.340 -0.001 0.000 0.284 11 L C -0.184 176.706 176.870 0.033 0.000 1.065 11 L CA -0.850 54.012 54.840 0.036 0.000 0.806 11 L CB 1.148 43.266 42.059 0.099 0.000 1.175 11 L HN 0.750 nan 8.230 nan 0.000 0.431 12 V N 1.680 121.619 119.914 0.041 0.000 2.851 12 V HA 0.403 4.522 4.120 -0.001 0.000 0.307 12 V C -0.630 175.489 176.094 0.042 0.000 1.129 12 V CA -1.105 61.209 62.300 0.023 0.000 0.932 12 V CB 1.639 33.452 31.823 -0.017 0.000 1.024 12 V HN 0.697 nan 8.190 nan 0.000 0.426 13 Q N 2.541 122.361 119.800 0.033 0.000 2.364 13 Q HA 0.306 4.646 4.340 -0.001 0.000 0.267 13 Q C -2.405 173.611 176.000 0.027 0.000 0.999 13 Q CA -1.352 54.471 55.803 0.034 0.000 0.886 13 Q CB 0.847 29.598 28.738 0.023 0.000 1.243 13 Q HN 0.534 nan 8.270 nan 0.000 0.415 14 P HA -0.105 nan 4.420 nan 0.000 0.264 14 P C 0.649 177.961 177.300 0.019 0.000 1.179 14 P CA 1.100 64.218 63.100 0.030 0.000 0.763 14 P CB 0.275 31.995 31.700 0.032 0.000 0.806 15 G N 1.149 109.960 108.800 0.019 0.000 2.184 15 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.264 15 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.264 15 G C 0.634 175.533 174.900 -0.002 0.000 0.975 15 G CA 0.005 45.112 45.100 0.010 0.000 0.642 15 G HN 0.910 nan 8.290 nan 0.000 0.536 16 G N -0.610 108.187 108.800 -0.006 0.000 2.547 16 G HA2 0.603 4.563 3.960 -0.001 0.000 0.291 16 G HA3 0.603 4.563 3.960 -0.001 0.000 0.291 16 G C 0.052 174.922 174.900 -0.049 0.000 1.211 16 G CA 0.666 45.752 45.100 -0.024 0.000 0.950 16 G HN 0.653 nan 8.290 nan 0.000 0.504 17 S N -0.945 114.714 115.700 -0.069 0.000 2.681 17 S HA 0.782 5.252 4.470 -0.001 0.000 0.299 17 S C -0.880 173.638 174.600 -0.136 0.000 1.113 17 S CA -0.563 57.570 58.200 -0.111 0.000 1.013 17 S CB 1.202 64.341 63.200 -0.102 0.000 1.076 17 S HN 0.458 nan 8.310 nan 0.000 0.534 18 L N 2.211 123.314 121.223 -0.200 0.000 2.666 18 L HA 0.426 4.766 4.340 -0.001 0.000 0.259 18 L C -1.398 175.302 176.870 -0.284 0.000 0.919 18 L CA -0.236 54.473 54.840 -0.218 0.000 0.927 18 L CB 1.949 43.866 42.059 -0.236 0.000 1.423 18 L HN 0.764 nan 8.230 nan 0.000 0.426 19 R N 5.135 125.504 120.500 -0.219 0.000 2.480 19 R HA 0.737 5.077 4.340 -0.001 0.000 0.306 19 R C -1.725 174.477 176.300 -0.162 0.000 0.958 19 R CA -0.626 55.352 56.100 -0.203 0.000 0.861 19 R CB 1.514 31.734 30.300 -0.132 0.000 1.171 19 R HN 0.651 nan 8.270 nan 0.000 0.445 20 L N 2.777 123.874 121.223 -0.211 0.000 2.325 20 L HA 0.494 4.834 4.340 -0.001 0.000 0.278 20 L C -0.427 176.504 176.870 0.101 0.000 1.023 20 L CA -0.857 53.904 54.840 -0.131 0.000 0.811 20 L CB 2.203 44.021 42.059 -0.402 0.000 1.249 20 L HN 0.660 nan 8.230 nan 0.000 0.431 21 S N 1.147 116.965 115.700 0.196 0.000 2.519 21 S HA 0.326 4.796 4.470 -0.001 0.000 0.309 21 S C -0.861 173.812 174.600 0.122 0.000 1.100 21 S CA -0.577 57.716 58.200 0.156 0.000 1.059 21 S CB 1.650 64.936 63.200 0.144 0.000 1.008 21 S HN 0.676 nan 8.310 nan 0.000 0.478 22 c N 4.197 122.800 118.600 0.006 0.000 2.264 22 c HA 0.788 5.358 4.570 -0.001 0.000 0.322 22 c C 0.371 174.284 174.090 -0.295 0.000 1.210 22 c CA -0.445 55.813 56.329 -0.117 0.000 1.539 22 c CB -1.459 40.892 42.510 -0.265 0.000 2.167 22 c HN 0.946 nan 8.230 nan 0.000 0.463 23 A N 5.453 128.140 122.820 -0.221 0.000 2.280 23 A HA 0.728 5.048 4.320 -0.001 0.000 0.320 23 A C 0.421 177.859 177.584 -0.244 0.000 1.366 23 A CA -0.029 51.852 52.037 -0.260 0.000 0.938 23 A CB 0.278 19.184 19.000 -0.157 0.000 1.157 23 A HN 1.512 nan 8.150 nan 0.000 0.536 24 A N 2.370 124.961 122.820 -0.382 0.000 2.340 24 A HA 0.710 5.030 4.320 -0.001 0.000 0.268 24 A C 0.360 177.773 177.584 -0.286 0.000 1.100 24 A CA -0.153 51.681 52.037 -0.337 0.000 0.803 24 A CB 0.334 18.933 19.000 -0.669 0.000 1.043 24 A HN 0.973 nan 8.150 nan 0.000 0.488 25 S N -0.426 115.179 115.700 -0.157 0.000 2.603 25 S HA 0.613 5.083 4.470 -0.001 0.000 0.274 25 S C 0.357 174.963 174.600 0.009 0.000 1.168 25 S CA 0.118 58.255 58.200 -0.104 0.000 0.963 25 S CB 1.539 64.704 63.200 -0.057 0.000 1.078 25 S HN 2.360 nan 8.310 nan 0.000 0.477 26 G N 1.751 110.546 108.800 -0.009 0.000 2.144 26 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.218 26 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.218 26 G C -0.322 174.715 174.900 0.227 0.000 0.988 26 G CA 0.363 45.512 45.100 0.081 0.000 0.659 26 G HN 1.425 nan 8.290 nan 0.000 0.522 27 F N -1.872 118.060 119.950 -0.030 0.000 2.703 27 F HA 0.700 5.227 4.527 -0.001 0.000 0.308 27 F C -0.851 174.977 175.800 0.046 0.000 1.126 27 F CA -2.424 55.579 58.000 0.006 0.000 0.959 27 F CB 0.298 39.303 39.000 0.008 0.000 1.297 27 F HN -0.129 nan 8.300 nan 0.000 0.441 28 N N 2.360 121.110 118.700 0.082 0.000 2.400 28 N HA 0.105 4.845 4.740 -0.001 0.000 0.267 28 N C 0.425 175.947 175.510 0.021 0.000 1.208 28 N CA -0.092 52.958 53.050 -0.000 0.000 0.951 28 N CB -0.056 38.452 38.487 0.036 0.000 1.227 28 N HN 0.687 nan 8.380 nan 0.000 0.488 29 F N 2.593 122.350 119.950 -0.323 0.000 2.408 29 F HA -0.167 4.359 4.527 -0.001 0.000 0.300 29 F C 2.128 177.893 175.800 -0.058 0.000 1.090 29 F CA 1.022 58.877 58.000 -0.241 0.000 1.427 29 F CB -0.174 38.609 39.000 -0.361 0.000 1.070 29 F HN 0.474 nan 8.300 nan 0.000 0.549 30 S N -0.364 115.207 115.700 -0.215 0.000 2.355 30 S HA -0.152 4.317 4.470 -0.001 0.000 0.222 30 S C 1.814 176.309 174.600 -0.175 0.000 1.031 30 S CA 0.946 58.996 58.200 -0.250 0.000 0.993 30 S CB -1.273 61.848 63.200 -0.132 0.000 0.859 30 S HN 0.420 nan 8.310 nan 0.000 0.453 31 S N 1.312 116.976 115.700 -0.061 0.000 2.685 31 S HA 0.496 4.966 4.470 -0.001 0.000 0.240 31 S C 0.411 175.049 174.600 0.063 0.000 0.967 31 S CA -0.109 58.089 58.200 -0.004 0.000 1.009 31 S CB -0.715 62.500 63.200 0.026 0.000 0.776 31 S HN 0.847 nan 8.310 nan 0.000 0.467 32 S N 0.192 115.923 115.700 0.051 0.000 2.843 32 S HA 0.845 5.315 4.470 -0.001 0.000 0.301 32 S C -0.819 173.813 174.600 0.054 0.000 1.206 32 S CA -0.158 58.123 58.200 0.135 0.000 0.875 32 S CB 1.139 64.530 63.200 0.318 0.000 1.248 32 S HN 0.981 nan 8.310 nan 0.000 0.555 33 S N -0.183 115.598 115.700 0.134 0.000 2.570 33 S HA 0.793 5.263 4.470 -0.001 0.000 0.270 33 S C -1.674 173.037 174.600 0.186 0.000 1.149 33 S CA -0.832 57.414 58.200 0.077 0.000 0.837 33 S CB 1.351 64.553 63.200 0.004 0.000 1.124 33 S HN 0.799 nan 8.310 nan 0.000 0.465 34 I N 2.199 122.867 120.570 0.164 0.000 2.545 34 I HA 0.482 4.652 4.170 -0.001 0.000 0.292 34 I C -0.711 175.541 176.117 0.225 0.000 1.040 34 I CA -0.348 61.037 61.300 0.142 0.000 1.068 34 I CB 1.859 39.943 38.000 0.141 0.000 1.251 34 I HN 0.794 nan 8.210 nan 0.000 0.424 35 H N 3.535 122.713 119.070 0.180 0.000 2.502 35 H HA 0.380 4.935 4.556 -0.001 0.000 0.338 35 H C -1.206 174.118 175.328 -0.008 0.000 1.155 35 H CA -0.379 55.827 56.048 0.264 0.000 1.237 35 H CB 1.474 31.366 29.762 0.217 0.000 1.534 35 H HN 0.452 nan 8.280 nan 0.000 0.523 36 W N 1.533 123.023 121.300 0.317 0.000 2.529 36 W HA 0.520 5.180 4.660 -0.001 0.000 0.321 36 W C -0.677 175.920 176.519 0.130 0.000 1.047 36 W CA -0.437 57.024 57.345 0.192 0.000 1.216 36 W CB 1.430 30.992 29.460 0.170 0.000 1.357 36 W HN 0.119 nan 8.180 nan 0.000 0.489 37 V N 4.417 124.587 119.914 0.426 0.000 2.709 37 V HA 0.589 4.709 4.120 -0.001 0.000 0.308 37 V C -0.303 175.959 176.094 0.281 0.000 1.062 37 V CA -1.266 61.242 62.300 0.347 0.000 0.901 37 V CB 1.999 34.079 31.823 0.429 0.000 1.003 37 V HN 0.593 nan 8.190 nan 0.000 0.425 38 R N 3.359 123.890 120.500 0.052 0.000 2.854 38 R HA 0.812 5.151 4.340 -0.001 0.000 0.271 38 R C -1.066 175.197 176.300 -0.062 0.000 0.996 38 R CA -0.904 55.036 56.100 -0.267 0.000 0.961 38 R CB 2.364 32.142 30.300 -0.870 0.000 1.182 38 R HN 0.628 nan 8.270 nan 0.000 0.479 39 Q N 1.835 121.577 119.800 -0.097 0.000 2.350 39 Q HA 0.406 4.745 4.340 -0.001 0.000 0.255 39 Q C -1.415 174.578 176.000 -0.012 0.000 0.951 39 Q CA -0.537 55.284 55.803 0.030 0.000 0.751 39 Q CB 2.152 31.000 28.738 0.183 0.000 1.296 39 Q HN 0.862 nan 8.270 nan 0.000 0.453 40 A N 4.717 127.539 122.820 0.002 0.000 2.407 40 A HA 0.496 4.816 4.320 -0.001 0.000 0.248 40 A C -2.287 175.320 177.584 0.039 0.000 1.082 40 A CA -1.060 50.989 52.037 0.020 0.000 0.785 40 A CB -0.133 18.885 19.000 0.031 0.000 1.020 40 A HN 0.550 nan 8.150 nan 0.000 0.489 41 P HA 0.176 nan 4.420 nan 0.000 0.258 41 P C 1.154 178.486 177.300 0.054 0.000 1.172 41 P CA 2.019 65.151 63.100 0.053 0.000 0.762 41 P CB 0.375 32.114 31.700 0.066 0.000 0.764 42 G N 2.267 111.098 108.800 0.051 0.000 2.498 42 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.229 42 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.229 42 G C 0.486 175.410 174.900 0.041 0.000 1.156 42 G CA 0.607 45.735 45.100 0.046 0.000 0.680 42 G HN 0.730 nan 8.290 nan 0.000 0.512 43 K N 2.067 122.493 120.400 0.043 0.000 2.187 43 K HA 0.566 4.885 4.320 -0.001 0.000 0.247 43 K C 1.335 177.962 176.600 0.044 0.000 1.019 43 K CA 0.782 57.094 56.287 0.040 0.000 0.893 43 K CB 0.091 32.615 32.500 0.040 0.000 1.025 43 K HN 0.691 nan 8.250 nan 0.000 0.500 44 G N 0.944 109.770 108.800 0.044 0.000 2.509 44 G HA2 0.358 4.318 3.960 -0.001 0.000 0.269 44 G HA3 0.358 4.318 3.960 -0.001 0.000 0.269 44 G C -0.734 174.209 174.900 0.072 0.000 1.416 44 G CA -0.829 44.301 45.100 0.049 0.000 1.052 44 G HN 0.517 nan 8.290 nan 0.000 0.542 45 L N -0.024 121.252 121.223 0.088 0.000 2.350 45 L HA 0.470 4.809 4.340 -0.001 0.000 0.275 45 L C 0.268 177.223 176.870 0.142 0.000 1.099 45 L CA -0.154 54.771 54.840 0.142 0.000 0.808 45 L CB 1.372 43.533 42.059 0.170 0.000 1.149 45 L HN 0.518 nan 8.230 nan 0.000 0.442 46 E N 1.986 122.281 120.200 0.159 0.000 2.275 46 E HA 0.131 4.480 4.350 -0.001 0.000 0.270 46 E C -1.748 174.977 176.600 0.209 0.000 0.882 46 E CA -0.816 55.677 56.400 0.155 0.000 0.758 46 E CB 1.564 31.316 29.700 0.087 0.000 1.195 46 E HN 0.477 nan 8.360 nan 0.000 0.419 47 W N 5.374 126.704 121.300 0.050 0.000 2.253 47 W HA 0.186 4.846 4.660 -0.001 0.000 0.322 47 W C -0.240 176.325 176.519 0.076 0.000 1.342 47 W CA 0.006 57.376 57.345 0.042 0.000 1.218 47 W CB 0.923 30.368 29.460 -0.024 0.000 1.205 47 W HN 0.382 nan 8.180 nan 0.000 0.551 48 V N 4.570 124.145 119.914 -0.565 0.000 2.635 48 V HA 0.525 4.645 4.120 -0.001 0.000 0.233 48 V C 0.727 176.152 176.094 -1.115 0.000 1.097 48 V CA 1.027 63.006 62.300 -0.534 0.000 1.134 48 V CB -0.618 31.176 31.823 -0.048 0.000 0.841 48 V HN 0.706 nan 8.190 nan 0.000 0.496 49 A N -1.435 120.761 122.820 -1.039 0.000 2.586 49 A HA 0.741 5.060 4.320 -0.001 0.000 0.290 49 A C -2.257 175.420 177.584 0.156 0.000 1.086 49 A CA -0.318 51.282 52.037 -0.728 0.000 0.665 49 A CB 1.503 20.300 19.000 -0.339 0.000 1.279 49 A HN 0.293 nan 8.150 nan 0.000 0.423 50 Y N 0.159 120.606 120.300 0.245 0.000 2.504 50 Y HA 0.799 5.349 4.550 -0.001 0.000 0.344 50 Y C -0.898 175.113 175.900 0.185 0.000 1.023 50 Y CA -0.946 57.454 58.100 0.500 0.000 1.020 50 Y CB 1.462 40.416 38.460 0.823 0.000 1.282 50 Y HN 1.002 nan 8.280 nan 0.000 0.454 51 I N 5.094 125.380 120.570 -0.474 0.000 3.567 51 I HA 0.645 4.815 4.170 -0.001 0.000 0.302 51 I C -2.647 173.049 176.117 -0.701 0.000 1.158 51 I CA -2.467 58.518 61.300 -0.524 0.000 1.027 51 I CB 3.043 40.975 38.000 -0.114 0.000 1.363 51 I HN 0.509 nan 8.210 nan 0.000 0.480 52 P HA 0.124 nan 4.420 nan 0.000 0.508 52 P C 0.869 178.077 177.300 -0.152 0.000 1.021 52 P CA 0.293 63.278 63.100 -0.191 0.000 2.265 52 P CB 0.521 31.992 31.700 -0.382 0.000 1.196 53 S N -0.531 115.063 115.700 -0.177 0.000 2.374 53 S HA -0.177 4.292 4.470 -0.001 0.000 0.227 53 S C 1.014 175.388 174.600 -0.377 0.000 1.037 53 S CA 1.578 59.607 58.200 -0.285 0.000 1.024 53 S CB -0.783 62.219 63.200 -0.330 0.000 0.861 53 S HN 0.097 nan 8.310 nan 0.000 0.456 54 Y N 1.894 122.168 120.300 -0.043 0.000 2.607 54 Y HA 0.313 4.862 4.550 -0.001 0.000 0.266 54 Y C 1.324 177.242 175.900 0.031 0.000 1.178 54 Y CA 0.091 58.188 58.100 -0.005 0.000 1.226 54 Y CB -0.165 38.291 38.460 -0.005 0.000 1.144 54 Y HN 0.382 nan 8.280 nan 0.000 0.528 55 S N -0.888 114.870 115.700 0.098 0.000 3.427 55 S HA -0.352 4.118 4.470 -0.001 0.000 0.373 55 S C -0.377 174.301 174.600 0.130 0.000 0.973 55 S CA 0.539 58.784 58.200 0.076 0.000 1.218 55 S CB -2.584 60.649 63.200 0.055 0.000 0.912 55 S HN 0.542 nan 8.310 nan 0.000 0.483 56 Y N 0.906 121.213 120.300 0.012 0.000 2.342 56 Y HA 0.633 5.182 4.550 -0.001 0.000 0.334 56 Y C 0.268 176.124 175.900 -0.074 0.000 1.067 56 Y CA -0.018 58.081 58.100 -0.002 0.000 1.128 56 Y CB 2.033 40.494 38.460 0.001 0.000 1.200 56 Y HN 0.449 nan 8.280 nan 0.000 0.464 57 T N 4.295 118.408 114.554 -0.734 0.000 2.956 57 T HA 0.633 4.982 4.350 -0.001 0.000 0.312 57 T C -1.685 172.602 174.700 -0.689 0.000 1.151 57 T CA -0.489 61.252 62.100 -0.599 0.000 1.024 57 T CB 0.625 69.330 68.868 -0.271 0.000 1.140 57 T HN 0.845 nan 8.240 nan 0.000 0.473 58 S N 2.971 118.407 115.700 -0.441 0.000 2.541 58 S HA 0.820 5.290 4.470 -0.001 0.000 0.271 58 S C -1.888 172.666 174.600 -0.077 0.000 1.133 58 S CA -0.731 57.426 58.200 -0.071 0.000 0.876 58 S CB 1.182 64.525 63.200 0.239 0.000 1.105 58 S HN 0.626 nan 8.310 nan 0.000 0.470 59 Y N 0.521 120.939 120.300 0.197 0.000 2.570 59 Y HA 0.774 5.324 4.550 -0.001 0.000 0.345 59 Y C 0.550 176.446 175.900 -0.006 0.000 1.014 59 Y CA -0.866 57.191 58.100 -0.072 0.000 1.063 59 Y CB 1.778 40.195 38.460 -0.072 0.000 1.272 59 Y HN 1.063 nan 8.280 nan 0.000 0.477 60 A N 0.977 123.708 122.820 -0.149 0.000 2.354 60 A HA 0.233 4.553 4.320 -0.001 0.000 0.269 60 A C 0.584 178.205 177.584 0.062 0.000 1.109 60 A CA -0.409 51.681 52.037 0.088 0.000 0.800 60 A CB 0.133 19.109 19.000 -0.040 0.000 1.045 60 A HN 0.900 nan 8.150 nan 0.000 0.489 61 D N 1.358 121.823 120.400 0.109 0.000 2.126 61 D HA -0.206 4.434 4.640 -0.001 0.000 0.190 61 D C 2.307 178.595 176.300 -0.019 0.000 1.001 61 D CA 2.463 56.493 54.000 0.051 0.000 0.841 61 D CB -0.350 40.487 40.800 0.062 0.000 0.949 61 D HN 0.695 nan 8.370 nan 0.000 0.446 62 S N -0.689 114.991 115.700 -0.034 0.000 2.465 62 S HA -0.099 4.370 4.470 -0.001 0.000 0.241 62 S C 1.874 176.366 174.600 -0.180 0.000 1.000 62 S CA 0.767 58.920 58.200 -0.078 0.000 0.964 62 S CB -0.089 63.075 63.200 -0.060 0.000 0.763 62 S HN 0.141 nan 8.310 nan 0.000 0.512 63 V N 0.379 120.144 119.914 -0.249 0.000 3.455 63 V HA 0.266 4.386 4.120 -0.001 0.000 0.250 63 V C 0.937 176.845 176.094 -0.310 0.000 1.230 63 V CA -0.138 61.880 62.300 -0.469 0.000 1.105 63 V CB -0.103 31.291 31.823 -0.715 0.000 0.850 63 V HN 0.397 nan 8.190 nan 0.000 0.461 64 K N 0.851 121.144 120.400 -0.177 0.000 2.530 64 K HA 0.175 4.495 4.320 -0.001 0.000 0.280 64 K C 1.230 177.714 176.600 -0.193 0.000 1.004 64 K CA 1.300 57.476 56.287 -0.185 0.000 1.071 64 K CB 0.068 32.536 32.500 -0.054 0.000 0.876 64 K HN 0.435 nan 8.250 nan 0.000 0.487 65 G N 3.929 112.569 108.800 -0.267 0.000 2.284 65 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.230 65 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.230 65 G C 0.953 175.782 174.900 -0.119 0.000 1.021 65 G CA 0.373 45.371 45.100 -0.170 0.000 0.619 65 G HN 0.687 nan 8.290 nan 0.000 0.510 66 R N -0.984 119.466 120.500 -0.083 0.000 2.142 66 R HA 0.394 4.733 4.340 -0.001 0.000 0.204 66 R C 0.692 177.136 176.300 0.240 0.000 1.059 66 R CA 0.394 56.533 56.100 0.065 0.000 1.055 66 R CB 0.127 30.487 30.300 0.100 0.000 0.976 66 R HN 0.282 nan 8.270 nan 0.000 0.483 67 F N 1.046 120.895 119.950 -0.168 0.000 2.380 67 F HA 0.391 4.918 4.527 -0.001 0.000 0.319 67 F C 0.328 176.044 175.800 -0.140 0.000 1.113 67 F CA -0.928 57.001 58.000 -0.119 0.000 1.056 67 F CB 1.373 40.352 39.000 -0.034 0.000 1.289 67 F HN -0.272 nan 8.300 nan 0.000 0.515 68 T N 2.628 117.301 114.554 0.198 0.000 3.335 68 T HA 0.434 4.784 4.350 -0.001 0.000 0.321 68 T C -0.431 174.422 174.700 0.256 0.000 0.960 68 T CA -0.446 61.795 62.100 0.236 0.000 1.034 68 T CB 0.704 69.612 68.868 0.067 0.000 1.040 68 T HN 0.235 nan 8.240 nan 0.000 0.454 69 I N 3.606 124.391 120.570 0.359 0.000 2.441 69 I HA 0.455 4.625 4.170 -0.001 0.000 0.287 69 I C 0.800 177.031 176.117 0.189 0.000 1.049 69 I CA -0.126 61.291 61.300 0.195 0.000 1.381 69 I CB 1.009 39.072 38.000 0.106 0.000 1.409 69 I HN 0.687 nan 8.210 nan 0.000 0.523 70 S N 4.478 120.317 115.700 0.232 0.000 2.697 70 S HA 0.943 5.413 4.470 -0.001 0.000 0.289 70 S C -0.820 173.983 174.600 0.339 0.000 1.149 70 S CA -0.900 57.441 58.200 0.235 0.000 0.850 70 S CB 2.411 65.725 63.200 0.190 0.000 1.151 70 S HN 0.795 nan 8.310 nan 0.000 0.491 71 A N 0.578 123.590 122.820 0.319 0.000 2.465 71 A HA 0.609 4.929 4.320 -0.001 0.000 0.292 71 A C -1.746 176.045 177.584 0.344 0.000 1.041 71 A CA -0.530 51.741 52.037 0.390 0.000 0.718 71 A CB 1.333 20.547 19.000 0.357 0.000 1.266 71 A HN 0.725 nan 8.150 nan 0.000 0.403 72 D N 2.890 123.535 120.400 0.409 0.000 2.479 72 D HA 0.288 4.928 4.640 -0.001 0.000 0.218 72 D C 1.165 177.627 176.300 0.270 0.000 1.131 72 D CA 0.245 54.424 54.000 0.298 0.000 0.916 72 D CB 0.894 41.899 40.800 0.342 0.000 1.022 72 D HN 0.457 nan 8.370 nan 0.000 0.515 73 T N 0.906 115.579 114.554 0.198 0.000 2.759 73 T HA -0.203 4.146 4.350 -0.001 0.000 0.269 73 T C 1.928 176.700 174.700 0.120 0.000 1.042 73 T CA 1.540 63.732 62.100 0.153 0.000 1.140 73 T CB 0.011 68.881 68.868 0.003 0.000 0.864 73 T HN 0.395 nan 8.240 nan 0.000 0.455 74 S N 0.975 116.724 115.700 0.083 0.000 2.359 74 S HA -0.184 4.286 4.470 -0.001 0.000 0.223 74 S C 1.960 176.588 174.600 0.047 0.000 1.039 74 S CA 1.456 59.687 58.200 0.051 0.000 1.042 74 S CB -0.216 63.010 63.200 0.043 0.000 0.915 74 S HN 0.254 nan 8.310 nan 0.000 0.439 75 K N 1.503 121.941 120.400 0.064 0.000 2.439 75 K HA 0.220 4.539 4.320 -0.001 0.000 0.197 75 K C 0.696 177.271 176.600 -0.041 0.000 1.041 75 K CA 0.268 56.571 56.287 0.025 0.000 0.970 75 K CB -0.422 32.116 32.500 0.063 0.000 0.773 75 K HN 0.587 nan 8.250 nan 0.000 0.479 76 N N 0.417 119.119 118.700 0.003 0.000 2.783 76 N HA -0.156 4.583 4.740 -0.001 0.000 0.247 76 N C -1.362 173.825 175.510 -0.538 0.000 1.089 76 N CA 0.787 53.782 53.050 -0.091 0.000 0.690 76 N CB -0.717 37.679 38.487 -0.152 0.000 0.991 76 N HN 0.108 nan 8.380 nan 0.000 0.552 77 T N 0.023 114.242 114.554 -0.559 0.000 2.916 77 T HA 0.667 5.016 4.350 -0.001 0.000 0.298 77 T C -0.471 173.796 174.700 -0.722 0.000 1.031 77 T CA -0.213 61.442 62.100 -0.742 0.000 0.993 77 T CB 2.093 70.650 68.868 -0.520 0.000 1.045 77 T HN 0.342 nan 8.240 nan 0.000 0.454 78 A N 2.276 124.671 122.820 -0.708 0.000 2.320 78 A HA 0.885 5.204 4.320 -0.001 0.000 0.334 78 A C -1.652 175.768 177.584 -0.274 0.000 1.147 78 A CA -0.637 51.282 52.037 -0.197 0.000 0.820 78 A CB 0.708 19.753 19.000 0.076 0.000 1.218 78 A HN 0.788 nan 8.150 nan 0.000 0.482 79 Y N 0.035 120.508 120.300 0.289 0.000 2.477 79 Y HA 0.584 5.133 4.550 -0.001 0.000 0.347 79 Y C -0.539 175.417 175.900 0.094 0.000 0.981 79 Y CA -0.809 57.405 58.100 0.190 0.000 1.033 79 Y CB 2.195 40.697 38.460 0.071 0.000 1.245 79 Y HN 0.555 nan 8.280 nan 0.000 0.455 80 L N 3.452 124.636 121.223 -0.065 0.000 2.342 80 L HA 0.533 4.873 4.340 -0.001 0.000 0.276 80 L C -0.826 175.817 176.870 -0.379 0.000 0.997 80 L CA -0.645 53.933 54.840 -0.436 0.000 0.838 80 L CB 1.217 42.507 42.059 -1.282 0.000 1.224 80 L HN 0.680 nan 8.230 nan 0.000 0.416 81 Q N 4.559 124.209 119.800 -0.250 0.000 2.235 81 Q HA 0.851 5.191 4.340 -0.001 0.000 0.250 81 Q C -1.805 173.926 176.000 -0.449 0.000 0.909 81 Q CA -0.037 55.600 55.803 -0.276 0.000 0.910 81 Q CB 1.243 29.894 28.738 -0.146 0.000 1.223 81 Q HN 0.721 nan 8.270 nan 0.000 0.432 82 L N 2.741 123.995 121.223 0.052 0.000 2.700 82 L HA 0.517 4.856 4.340 -0.001 0.000 0.255 82 L C -0.665 176.249 176.870 0.073 0.000 0.933 82 L CA -0.694 54.197 54.840 0.084 0.000 0.920 82 L CB 2.079 44.158 42.059 0.034 0.000 1.472 82 L HN 0.648 nan 8.230 nan 0.000 0.426 83 R N 0.320 120.875 120.500 0.092 0.000 2.943 83 R HA 0.715 5.055 4.340 -0.001 0.000 0.246 83 R C 0.743 177.091 176.300 0.080 0.000 1.201 83 R CA -0.215 55.928 56.100 0.071 0.000 1.056 83 R CB 1.429 31.765 30.300 0.059 0.000 1.243 83 R HN 0.756 nan 8.270 nan 0.000 0.498 84 A N 1.054 123.915 122.820 0.069 0.000 1.933 84 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 84 A C 1.755 179.389 177.584 0.083 0.000 1.175 84 A CA 1.653 53.736 52.037 0.076 0.000 0.628 84 A CB -0.504 18.535 19.000 0.064 0.000 0.814 84 A HN 0.834 nan 8.150 nan 0.000 0.444 85 E N 0.152 120.396 120.200 0.074 0.000 2.268 85 E HA -0.207 4.142 4.350 -0.001 0.000 0.195 85 E C 0.339 176.998 176.600 0.099 0.000 0.995 85 E CA 1.305 57.748 56.400 0.073 0.000 0.836 85 E CB -0.578 29.153 29.700 0.052 0.000 0.763 85 E HN 0.490 nan 8.360 nan 0.000 0.491 86 D N 1.442 121.921 120.400 0.132 0.000 2.378 86 D HA -0.024 4.616 4.640 -0.001 0.000 0.222 86 D C 0.004 176.458 176.300 0.257 0.000 0.980 86 D CA 0.613 54.746 54.000 0.221 0.000 0.907 86 D CB -0.297 40.660 40.800 0.261 0.000 0.899 86 D HN 0.066 nan 8.370 nan 0.000 0.527 87 T N 1.247 115.906 114.554 0.174 0.000 2.829 87 T HA 0.434 4.784 4.350 -0.001 0.000 0.293 87 T C 0.258 175.051 174.700 0.155 0.000 0.970 87 T CA 0.158 62.356 62.100 0.163 0.000 1.168 87 T CB 0.635 69.576 68.868 0.123 0.000 0.911 87 T HN 0.162 nan 8.240 nan 0.000 0.535 88 A N 3.213 126.148 122.820 0.192 0.000 2.483 88 A HA 0.639 4.959 4.320 -0.001 0.000 0.294 88 A C -1.301 176.329 177.584 0.076 0.000 1.077 88 A CA -0.821 51.256 52.037 0.067 0.000 0.633 88 A CB 0.826 19.761 19.000 -0.107 0.000 1.318 88 A HN 0.551 nan 8.150 nan 0.000 0.455 89 V N 0.775 120.637 119.914 -0.086 0.000 2.394 89 V HA 0.459 4.578 4.120 -0.001 0.000 0.282 89 V C -1.260 174.618 176.094 -0.360 0.000 1.031 89 V CA -0.177 62.024 62.300 -0.165 0.000 0.881 89 V CB 0.607 32.265 31.823 -0.274 0.000 0.982 89 V HN 0.632 nan 8.190 nan 0.000 0.451 90 Y N 4.425 124.599 120.300 -0.210 0.000 2.353 90 Y HA 0.550 5.100 4.550 -0.001 0.000 0.340 90 Y C -0.210 175.720 175.900 0.050 0.000 0.972 90 Y CA -0.548 57.557 58.100 0.008 0.000 1.157 90 Y CB 0.990 39.531 38.460 0.134 0.000 1.157 90 Y HN 0.544 nan 8.280 nan 0.000 0.495 91 Y N 2.173 122.743 120.300 0.451 0.000 2.360 91 Y HA 0.505 5.054 4.550 -0.001 0.000 0.337 91 Y C 0.255 176.233 175.900 0.129 0.000 1.039 91 Y CA -1.225 57.079 58.100 0.341 0.000 1.109 91 Y CB 1.179 39.923 38.460 0.473 0.000 1.201 91 Y HN 0.634 nan 8.280 nan 0.000 0.458 92 c N 1.048 119.577 118.600 -0.119 0.000 2.376 92 c HA 0.995 5.565 4.570 -0.001 0.000 0.335 92 c C -0.109 173.772 174.090 -0.348 0.000 1.229 92 c CA -0.731 55.213 56.329 -0.642 0.000 1.867 92 c CB 0.017 41.744 42.510 -1.305 0.000 2.319 92 c HN 0.979 nan 8.230 nan 0.000 0.515 93 A N 3.187 125.751 122.820 -0.427 0.000 2.455 93 A HA 0.845 5.165 4.320 -0.001 0.000 0.300 93 A C -0.343 177.072 177.584 -0.282 0.000 1.040 93 A CA -0.727 50.992 52.037 -0.532 0.000 0.697 93 A CB 1.091 19.243 19.000 -1.413 0.000 1.265 93 A HN 1.213 nan 8.150 nan 0.000 0.407 94 R N 0.883 121.288 120.500 -0.158 0.000 2.560 94 R HA 0.532 4.872 4.340 -0.001 0.000 0.270 94 R C -0.821 175.486 176.300 0.011 0.000 1.074 94 R CA -0.218 55.868 56.100 -0.024 0.000 1.140 94 R CB 0.302 30.554 30.300 -0.079 0.000 1.073 94 R HN 0.832 nan 8.270 nan 0.000 0.527 95 Y N 2.764 123.028 120.300 -0.060 0.000 2.320 95 Y HA 0.315 4.864 4.550 -0.001 0.000 0.334 95 Y C -1.126 174.808 175.900 0.057 0.000 1.055 95 Y CA -0.844 57.221 58.100 -0.057 0.000 1.143 95 Y CB 0.697 39.078 38.460 -0.131 0.000 1.193 95 Y HN 0.672 nan 8.280 nan 0.000 0.477 96 Y N 3.722 123.688 120.300 -0.556 0.000 2.534 96 Y HA 0.570 5.120 4.550 -0.001 0.000 0.338 96 Y C 0.697 176.197 175.900 -0.667 0.000 1.279 96 Y CA -0.673 57.161 58.100 -0.443 0.000 1.436 96 Y CB 0.784 39.081 38.460 -0.271 0.000 1.573 96 Y HN 0.800 nan 8.280 nan 0.000 0.567 97 G N 1.026 109.337 108.800 -0.816 0.000 2.254 97 G HA2 0.226 4.186 3.960 -0.001 0.000 0.253 97 G HA3 0.226 4.186 3.960 -0.001 0.000 0.253 97 G C 0.557 175.245 174.900 -0.353 0.000 1.246 97 G CA 0.750 45.523 45.100 -0.546 0.000 0.946 97 G HN 1.028 nan 8.290 nan 0.000 0.474 98 T N 0.020 114.436 114.554 -0.230 0.000 4.386 98 T HA -0.034 4.316 4.350 -0.001 0.000 0.320 98 T C 0.865 175.509 174.700 -0.094 0.000 0.916 98 T CA 2.150 64.205 62.100 -0.076 0.000 2.028 98 T CB -1.406 67.425 68.868 -0.062 0.000 1.935 98 T HN 2.901 nan 8.240 nan 0.000 0.894 99 G N -0.119 108.467 108.800 -0.357 0.000 2.653 99 G HA2 0.312 4.272 3.960 -0.001 0.000 0.656 99 G HA3 0.312 4.272 3.960 -0.001 0.000 0.656 99 G C -1.071 173.653 174.900 -0.293 0.000 1.419 99 G CA -0.402 44.572 45.100 -0.210 0.000 0.862 99 G HN 0.572 nan 8.290 nan 0.000 0.639 100 M N 2.127 121.760 119.600 0.056 0.000 2.259 100 M HA 0.403 4.882 4.480 -0.001 0.000 0.304 100 M C 0.656 176.972 176.300 0.026 0.000 1.019 100 M CA -0.841 54.446 55.300 -0.022 0.000 0.922 100 M CB 2.126 34.570 32.600 -0.261 0.000 1.600 100 M HN 0.710 nan 8.290 nan 0.000 0.433 101 D N 1.454 121.784 120.400 -0.117 0.000 2.431 101 D HA -0.017 4.623 4.640 -0.001 0.000 0.235 101 D C -0.281 175.852 176.300 -0.277 0.000 0.980 101 D CA 1.034 54.843 54.000 -0.318 0.000 0.912 101 D CB 0.076 40.497 40.800 -0.631 0.000 1.056 101 D HN 0.462 nan 8.370 nan 0.000 0.494 102 Y N -0.449 119.836 120.300 -0.025 0.000 2.328 102 Y HA 0.425 4.974 4.550 -0.001 0.000 0.337 102 Y C -0.628 175.290 175.900 0.030 0.000 0.966 102 Y CA -1.170 56.949 58.100 0.031 0.000 1.136 102 Y CB 1.177 39.591 38.460 -0.076 0.000 1.170 102 Y HN -0.172 nan 8.280 nan 0.000 0.470 103 W N 1.423 122.759 121.300 0.059 0.000 2.639 103 W HA 0.667 5.326 4.660 -0.000 0.000 0.347 103 W C 0.388 176.936 176.519 0.048 0.000 1.067 103 W CA -1.170 56.183 57.345 0.014 0.000 1.218 103 W CB 1.322 30.720 29.460 -0.103 0.000 1.393 103 W HN 0.639 nan 8.180 nan 0.000 0.557 104 G N 0.785 109.753 108.800 0.279 0.000 2.572 104 G HA2 0.272 4.232 3.960 -0.001 0.000 0.261 104 G HA3 0.272 4.232 3.960 -0.001 0.000 0.261 104 G C 0.454 175.540 174.900 0.310 0.000 1.197 104 G CA -0.402 44.836 45.100 0.230 0.000 0.870 104 G HN 0.548 nan 8.290 nan 0.000 0.548 105 Q N -0.139 119.800 119.800 0.231 0.000 2.170 105 Q HA 0.266 4.606 4.340 -0.001 0.000 0.203 105 Q C 1.229 177.435 176.000 0.343 0.000 0.976 105 Q CA 0.748 56.688 55.803 0.227 0.000 0.858 105 Q CB -0.567 28.253 28.738 0.137 0.000 0.907 105 Q HN 1.761 nan 8.270 nan 0.000 0.433 106 G N -0.007 108.997 108.800 0.340 0.000 3.039 106 G HA2 0.009 3.969 3.960 -0.001 0.000 0.686 106 G HA3 0.009 3.969 3.960 -0.001 0.000 0.686 106 G C -0.406 174.548 174.900 0.090 0.000 1.066 106 G CA -0.420 44.817 45.100 0.228 0.000 0.774 106 G HN 0.562 nan 8.290 nan 0.000 0.591 107 T N 1.074 115.677 114.554 0.082 0.000 2.895 107 T HA 0.705 5.055 4.350 -0.001 0.000 0.283 107 T C 0.341 175.070 174.700 0.048 0.000 1.014 107 T CA -1.034 61.103 62.100 0.063 0.000 1.037 107 T CB 2.346 71.262 68.868 0.079 0.000 1.006 107 T HN 1.224 nan 8.240 nan 0.000 0.468 108 L N 3.479 124.711 121.223 0.014 0.000 2.255 108 L HA 0.488 4.828 4.340 -0.001 0.000 0.289 108 L C -1.057 175.821 176.870 0.014 0.000 1.046 108 L CA -0.610 54.239 54.840 0.015 0.000 0.816 108 L CB 0.621 42.661 42.059 -0.031 0.000 1.197 108 L HN 0.578 nan 8.230 nan 0.000 0.427 109 V N 4.524 124.484 119.914 0.076 0.000 2.350 109 V HA 0.293 4.413 4.120 -0.001 0.000 0.276 109 V C 0.468 176.597 176.094 0.059 0.000 1.028 109 V CA -0.365 61.944 62.300 0.016 0.000 0.860 109 V CB 1.416 33.184 31.823 -0.091 0.000 0.990 109 V HN 0.837 nan 8.190 nan 0.000 0.453 110 T N 5.269 119.836 114.554 0.022 0.000 2.864 110 T HA 0.467 4.817 4.350 -0.001 0.000 0.310 110 T C -0.669 174.076 174.700 0.075 0.000 1.040 110 T CA -0.356 61.773 62.100 0.048 0.000 0.977 110 T CB 0.800 69.665 68.868 -0.006 0.000 0.976 110 T HN 0.318 nan 8.240 nan 0.000 0.459 111 V N 5.140 125.111 119.914 0.095 0.000 2.389 111 V HA 0.653 4.772 4.120 -0.001 0.000 0.264 111 V C 0.434 176.605 176.094 0.129 0.000 1.049 111 V CA -0.175 62.182 62.300 0.095 0.000 0.932 111 V CB 0.722 32.596 31.823 0.085 0.000 1.011 111 V HN 0.932 nan 8.190 nan 0.000 0.475 112 S N 2.705 118.492 115.700 0.146 0.000 2.552 112 S HA 0.337 4.806 4.470 -0.001 0.000 0.272 112 S C 0.730 175.401 174.600 0.118 0.000 1.150 112 S CA 0.048 58.343 58.200 0.160 0.000 0.849 112 S CB 2.087 65.464 63.200 0.294 0.000 1.113 112 S HN 0.815 nan 8.310 nan 0.000 0.458 113 S N 1.736 117.474 115.700 0.064 0.000 2.562 113 S HA 0.384 4.853 4.470 -0.001 0.000 0.221 113 S C 0.973 175.575 174.600 0.004 0.000 0.975 113 S CA 0.251 58.470 58.200 0.032 0.000 0.918 113 S CB -0.328 62.879 63.200 0.011 0.000 0.772 113 S HN 1.053 nan 8.310 nan 0.000 0.531 114 A N 1.975 124.776 122.820 -0.032 0.000 2.386 114 A HA 0.575 4.894 4.320 -0.001 0.000 0.246 114 A C 0.660 178.201 177.584 -0.073 0.000 1.089 114 A CA -0.408 51.528 52.037 -0.167 0.000 0.790 114 A CB 0.022 18.702 19.000 -0.534 0.000 1.042 114 A HN 0.369 nan 8.150 nan 0.000 0.497 115 S N -0.554 115.080 115.700 -0.110 0.000 2.645 115 S HA 0.430 4.900 4.470 -0.001 0.000 0.266 115 S C 0.223 174.894 174.600 0.118 0.000 1.258 115 S CA -0.333 57.869 58.200 0.003 0.000 0.990 115 S CB 0.804 63.994 63.200 -0.017 0.000 0.967 115 S HN 0.721 nan 8.310 nan 0.000 0.556 116 T N 3.017 117.672 114.554 0.167 0.000 2.767 116 T HA 0.379 4.728 4.350 -0.001 0.000 0.288 116 T C -0.242 174.569 174.700 0.184 0.000 0.963 116 T CA -0.508 61.745 62.100 0.255 0.000 1.019 116 T CB 0.414 69.403 68.868 0.202 0.000 0.923 116 T HN 0.194 nan 8.240 nan 0.000 0.468 117 K N 1.987 122.519 120.400 0.220 0.000 2.397 117 K HA 0.532 4.852 4.320 -0.001 0.000 0.253 117 K C 0.203 176.806 176.600 0.004 0.000 0.932 117 K CA -0.554 55.800 56.287 0.112 0.000 0.795 117 K CB 2.168 34.733 32.500 0.109 0.000 1.159 117 K HN 0.795 nan 8.250 nan 0.000 0.424 118 G N 3.461 112.229 108.800 -0.054 0.000 2.476 118 G HA2 0.377 4.336 3.960 -0.001 0.000 0.269 118 G HA3 0.377 4.336 3.960 -0.001 0.000 0.269 118 G C -2.372 172.449 174.900 -0.132 0.000 1.195 118 G CA -0.874 44.112 45.100 -0.189 0.000 0.843 118 G HN 0.272 nan 8.290 nan 0.000 0.545 119 P HA 0.256 nan 4.420 nan 0.000 0.282 119 P C -0.410 176.822 177.300 -0.113 0.000 1.249 119 P CA -0.400 62.667 63.100 -0.055 0.000 0.806 119 P CB 1.476 33.137 31.700 -0.065 0.000 0.984 120 S N 0.715 116.329 115.700 -0.143 0.000 2.525 120 S HA 0.384 4.854 4.470 -0.001 0.000 0.278 120 S C 0.043 174.275 174.600 -0.614 0.000 1.234 120 S CA -0.607 57.369 58.200 -0.374 0.000 1.058 120 S CB 0.698 63.686 63.200 -0.354 0.000 0.983 120 S HN 0.226 nan 8.310 nan 0.000 0.495 121 V N 4.232 123.735 119.914 -0.686 0.000 2.378 121 V HA 0.507 4.627 4.120 -0.001 0.000 0.288 121 V C -1.158 174.596 176.094 -0.568 0.000 1.016 121 V CA -0.580 61.417 62.300 -0.505 0.000 0.840 121 V CB 0.336 32.012 31.823 -0.246 0.000 0.994 121 V HN 0.736 nan 8.190 nan 0.000 0.431 122 F N 6.139 126.115 119.950 0.042 0.000 2.495 122 F HA 0.653 5.180 4.527 -0.000 0.000 0.327 122 F C -2.211 173.628 175.800 0.065 0.000 1.103 122 F CA -3.050 54.978 58.000 0.047 0.000 0.949 122 F CB 1.948 40.976 39.000 0.046 0.000 1.142 122 F HN 0.271 nan 8.300 nan 0.000 0.457 123 P HA 0.248 nan 4.420 nan 0.000 0.280 123 P C -0.884 176.528 177.300 0.186 0.000 1.244 123 P CA -0.227 62.992 63.100 0.198 0.000 0.784 123 P CB 1.297 33.098 31.700 0.168 0.000 0.913 124 L N 2.579 123.915 121.223 0.188 0.000 2.315 124 L HA 0.431 4.771 4.340 -0.001 0.000 0.278 124 L C 0.958 177.899 176.870 0.118 0.000 1.088 124 L CA -0.739 54.188 54.840 0.144 0.000 0.899 124 L CB 0.350 42.498 42.059 0.149 0.000 1.277 124 L HN 0.365 nan 8.230 nan 0.000 0.431 125 A N 5.773 128.651 122.820 0.096 0.000 2.401 125 A HA 0.633 4.953 4.320 -0.001 0.000 0.259 125 A C -1.945 175.670 177.584 0.051 0.000 1.103 125 A CA -0.999 51.086 52.037 0.080 0.000 0.789 125 A CB -0.116 18.929 19.000 0.075 0.000 1.035 125 A HN 0.448 nan 8.150 nan 0.000 0.491 126 P HA 0.274 nan 4.420 nan 0.000 0.274 126 P C 0.284 177.596 177.300 0.021 0.000 1.246 126 P CA -0.167 62.943 63.100 0.016 0.000 0.795 126 P CB 1.557 33.256 31.700 -0.002 0.000 1.006 127 S N -0.203 115.505 115.700 0.013 0.000 4.311 127 S HA 0.471 4.941 4.470 -0.001 0.000 0.200 127 S C 0.420 175.028 174.600 0.012 0.000 1.007 127 S CA -0.237 57.972 58.200 0.014 0.000 1.754 127 S CB -0.156 63.050 63.200 0.011 0.000 0.728 127 S HN 0.567 nan 8.310 nan 0.000 0.760 135 T N 1.483 116.032 114.554 -0.008 0.000 2.812 135 T HA 0.753 5.103 4.350 -0.001 0.000 0.282 135 T C -0.327 174.359 174.700 -0.024 0.000 0.990 135 T CA 0.365 62.455 62.100 -0.017 0.000 0.960 135 T CB 1.867 70.725 68.868 -0.018 0.000 0.948 135 T HN 0.947 nan 8.240 nan 0.000 0.438 136 A N 2.274 125.071 122.820 -0.038 0.000 2.324 136 A HA 0.906 5.226 4.320 -0.001 0.000 0.330 136 A C -0.070 177.462 177.584 -0.086 0.000 1.165 136 A CA -0.836 51.172 52.037 -0.048 0.000 0.813 136 A CB 0.780 19.756 19.000 -0.041 0.000 1.197 136 A HN 1.071 nan 8.150 nan 0.000 0.484 137 A N 1.442 124.218 122.820 -0.072 0.000 2.340 137 A HA 0.850 5.169 4.320 -0.001 0.000 0.331 137 A C -0.624 176.903 177.584 -0.096 0.000 1.140 137 A CA -0.426 51.556 52.037 -0.091 0.000 0.801 137 A CB 0.663 19.641 19.000 -0.037 0.000 1.234 137 A HN 2.028 nan 8.150 nan 0.000 0.469 138 L N -1.098 120.036 121.223 -0.148 0.000 2.720 138 L HA 1.067 5.407 4.340 -0.001 0.000 0.261 138 L C -0.099 176.728 176.870 -0.071 0.000 1.046 138 L CA 0.081 54.864 54.840 -0.095 0.000 0.886 138 L CB 1.286 43.267 42.059 -0.131 0.000 1.493 138 L HN 1.470 nan 8.230 nan 0.000 0.407 139 G N -1.456 107.422 108.800 0.130 0.000 2.489 139 G HA2 0.552 4.511 3.960 -0.001 0.000 0.305 139 G HA3 0.552 4.511 3.960 -0.001 0.000 0.305 139 G C -2.029 173.160 174.900 0.482 0.000 1.311 139 G CA -0.331 44.992 45.100 0.373 0.000 0.813 139 G HN 0.806 nan 8.290 nan 0.000 0.480 140 c N -0.427 118.446 118.600 0.455 0.000 2.455 140 c HA 0.749 5.318 4.570 -0.001 0.000 0.320 140 c C -0.413 173.803 174.090 0.209 0.000 1.226 140 c CA -0.506 55.967 56.329 0.240 0.000 1.569 140 c CB 0.752 43.286 42.510 0.040 0.000 2.200 140 c HN 0.740 nan 8.230 nan 0.000 0.491 141 L N 4.692 126.028 121.223 0.188 0.000 2.272 141 L HA 0.638 4.978 4.340 -0.001 0.000 0.289 141 L C -0.525 176.429 176.870 0.140 0.000 1.032 141 L CA 0.223 55.182 54.840 0.199 0.000 0.810 141 L CB 1.257 43.473 42.059 0.261 0.000 1.205 141 L HN 0.507 nan 8.230 nan 0.000 0.422 142 V N 5.811 125.813 119.914 0.145 0.000 2.257 142 V HA 0.385 4.505 4.120 -0.001 0.000 0.269 142 V C 0.139 176.368 176.094 0.226 0.000 1.040 142 V CA -0.664 61.706 62.300 0.118 0.000 0.813 142 V CB 0.534 32.421 31.823 0.107 0.000 1.065 142 V HN 0.708 nan 8.190 nan 0.000 0.457 143 K N 2.674 123.173 120.400 0.165 0.000 2.123 143 K HA 0.396 4.715 4.320 -0.001 0.000 0.259 143 K C -0.566 176.132 176.600 0.164 0.000 0.960 143 K CA -0.501 55.902 56.287 0.194 0.000 0.872 143 K CB 0.847 33.510 32.500 0.272 0.000 1.079 143 K HN 0.606 nan 8.250 nan 0.000 0.440 144 D N 2.249 122.707 120.400 0.097 0.000 3.357 144 D HA -0.221 4.418 4.640 -0.001 0.000 0.238 144 D C -1.392 174.973 176.300 0.108 0.000 1.126 144 D CA 1.300 55.333 54.000 0.055 0.000 0.984 144 D CB -1.035 39.809 40.800 0.073 0.000 0.925 144 D HN 0.535 nan 8.370 nan 0.000 0.414 145 Y N -0.921 119.437 120.300 0.096 0.000 2.615 145 Y HA 0.810 5.360 4.550 -0.001 0.000 0.341 145 Y C -1.378 174.705 175.900 0.304 0.000 1.089 145 Y CA -1.609 56.525 58.100 0.057 0.000 1.049 145 Y CB 1.736 40.117 38.460 -0.131 0.000 1.296 145 Y HN 0.019 nan 8.280 nan 0.000 0.470 146 F N 3.021 123.184 119.950 0.354 0.000 2.672 146 F HA 0.688 5.214 4.527 -0.001 0.000 0.311 146 F C -3.047 173.011 175.800 0.429 0.000 1.113 146 F CA -1.963 56.285 58.000 0.412 0.000 0.996 146 F CB 2.341 41.468 39.000 0.213 0.000 1.286 146 F HN 0.444 nan 8.300 nan 0.000 0.441 147 P HA 0.257 nan 4.420 nan 0.000 0.321 147 P C -0.935 176.293 177.300 -0.121 0.000 1.304 147 P CA -0.234 62.380 63.100 -0.809 0.000 0.759 147 P CB 0.894 32.025 31.700 -0.949 0.000 1.385 148 E N 0.167 120.170 120.200 -0.328 0.000 2.408 148 E HA 0.178 4.528 4.350 -0.001 0.000 0.259 148 E C -1.819 174.657 176.600 -0.208 0.000 1.110 148 E CA -0.726 55.530 56.400 -0.240 0.000 0.929 148 E CB -0.447 29.026 29.700 -0.377 0.000 0.971 148 E HN 0.412 nan 8.360 nan 0.000 0.438 149 P HA 0.356 nan 4.420 nan 0.000 0.288 149 P C -0.957 176.202 177.300 -0.235 0.000 1.300 149 P CA -0.696 62.306 63.100 -0.165 0.000 0.910 149 P CB 1.322 32.945 31.700 -0.128 0.000 1.256 150 V N 0.481 120.267 119.914 -0.214 0.000 2.604 150 V HA 0.510 4.630 4.120 -0.001 0.000 0.305 150 V C 0.275 176.285 176.094 -0.139 0.000 1.043 150 V CA -0.357 61.788 62.300 -0.259 0.000 0.888 150 V CB 1.768 33.306 31.823 -0.475 0.000 0.995 150 V HN 0.827 nan 8.190 nan 0.000 0.429 151 T N 2.055 116.535 114.554 -0.124 0.000 2.823 151 T HA 0.820 5.170 4.350 -0.001 0.000 0.279 151 T C -0.817 173.828 174.700 -0.091 0.000 0.998 151 T CA -0.647 61.403 62.100 -0.082 0.000 0.994 151 T CB 1.600 70.425 68.868 -0.072 0.000 0.960 151 T HN 0.337 nan 8.240 nan 0.000 0.448 152 V N 3.081 122.951 119.914 -0.073 0.000 2.656 152 V HA 0.826 4.945 4.120 -0.001 0.000 0.307 152 V C -0.090 175.944 176.094 -0.100 0.000 1.051 152 V CA -0.804 61.423 62.300 -0.121 0.000 0.893 152 V CB 1.857 33.617 31.823 -0.106 0.000 0.999 152 V HN 1.288 nan 8.190 nan 0.000 0.426 153 S N 2.178 117.772 115.700 -0.176 0.000 2.564 153 S HA 0.783 5.252 4.470 -0.001 0.000 0.274 153 S C -1.784 172.697 174.600 -0.198 0.000 1.124 153 S CA -0.852 57.300 58.200 -0.080 0.000 0.869 153 S CB 1.616 64.803 63.200 -0.021 0.000 1.105 153 S HN 0.529 nan 8.310 nan 0.000 0.472 154 W N 1.444 122.757 121.300 0.022 0.000 2.478 154 W HA 0.550 5.210 4.660 -0.001 0.000 0.318 154 W C 0.205 176.753 176.519 0.049 0.000 1.062 154 W CA -0.227 57.146 57.345 0.046 0.000 1.210 154 W CB 0.746 30.242 29.460 0.059 0.000 1.325 154 W HN 0.833 nan 8.180 nan 0.000 0.496 155 N N 2.241 121.097 118.700 0.260 0.000 2.716 155 N HA -0.252 4.487 4.740 -0.001 0.000 0.250 155 N C 0.198 175.761 175.510 0.088 0.000 1.033 155 N CA 1.706 54.849 53.050 0.156 0.000 0.727 155 N CB -1.563 37.025 38.487 0.169 0.000 0.950 155 N HN 0.599 nan 8.380 nan 0.000 0.541 156 S N -3.385 112.345 115.700 0.050 0.000 3.476 156 S HA -0.177 4.293 4.470 -0.001 0.000 0.309 156 S C 1.298 175.917 174.600 0.033 0.000 1.222 156 S CA 1.864 60.078 58.200 0.023 0.000 0.922 156 S CB -1.553 61.657 63.200 0.015 0.000 1.023 156 S HN 1.613 nan 8.310 nan 0.000 0.591 157 G N -0.370 108.466 108.800 0.059 0.000 2.201 157 G HA2 0.008 3.968 3.960 -0.001 0.000 0.212 157 G HA3 0.008 3.968 3.960 -0.001 0.000 0.212 157 G C 0.664 175.604 174.900 0.066 0.000 0.994 157 G CA 0.696 45.831 45.100 0.058 0.000 0.644 157 G HN 1.715 nan 8.290 nan 0.000 0.508 158 A N -0.804 122.062 122.820 0.076 0.000 2.235 158 A HA 0.652 4.972 4.320 -0.001 0.000 0.208 158 A C 0.718 178.350 177.584 0.080 0.000 1.172 158 A CA 1.465 53.542 52.037 0.066 0.000 0.786 158 A CB 0.081 19.115 19.000 0.058 0.000 0.804 158 A HN 1.319 nan 8.150 nan 0.000 0.479 159 L N -0.660 120.630 121.223 0.112 0.000 2.439 159 L HA 0.522 4.861 4.340 -0.001 0.000 0.270 159 L C 0.571 177.489 176.870 0.080 0.000 0.972 159 L CA 0.711 55.611 54.840 0.100 0.000 0.836 159 L CB 2.037 44.185 42.059 0.149 0.000 1.255 159 L HN 0.189 nan 8.230 nan 0.000 0.404 160 T N -1.333 113.235 114.554 0.022 0.000 2.993 160 T HA 0.185 4.535 4.350 -0.001 0.000 0.260 160 T C 0.648 175.308 174.700 -0.066 0.000 0.939 160 T CA 0.393 62.488 62.100 -0.009 0.000 0.886 160 T CB 0.021 68.886 68.868 -0.004 0.000 1.209 160 T HN 0.464 nan 8.240 nan 0.000 0.518 161 S N 1.321 116.984 115.700 -0.062 0.000 2.488 161 S HA 0.462 4.932 4.470 -0.001 0.000 0.278 161 S C 1.482 176.005 174.600 -0.127 0.000 1.259 161 S CA 0.681 58.832 58.200 -0.082 0.000 1.061 161 S CB -0.525 62.645 63.200 -0.050 0.000 0.910 161 S HN 1.413 nan 8.310 nan 0.000 0.491 162 G N 3.264 111.966 108.800 -0.163 0.000 2.176 162 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.252 162 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.252 162 G C -0.077 174.661 174.900 -0.269 0.000 1.024 162 G CA 0.141 45.128 45.100 -0.187 0.000 0.755 162 G HN 0.907 nan 8.290 nan 0.000 0.507 163 V N 2.040 121.750 119.914 -0.339 0.000 2.427 163 V HA 0.567 4.687 4.120 -0.001 0.000 0.286 163 V C 0.043 175.860 176.094 -0.463 0.000 1.034 163 V CA -0.808 61.308 62.300 -0.306 0.000 0.893 163 V CB 1.572 33.301 31.823 -0.156 0.000 0.982 163 V HN 0.382 nan 8.190 nan 0.000 0.452 164 H N 2.337 121.329 119.070 -0.130 0.000 2.658 164 H HA 0.392 4.947 4.556 -0.000 0.000 0.337 164 H C -0.634 174.566 175.328 -0.213 0.000 1.009 164 H CA -0.424 55.472 56.048 -0.254 0.000 1.231 164 H CB 2.118 31.606 29.762 -0.455 0.000 1.508 164 H HN 0.497 nan 8.280 nan 0.000 0.517 165 T N 5.158 119.675 114.554 -0.062 0.000 2.801 165 T HA 0.250 4.599 4.350 -0.001 0.000 0.306 165 T C 0.338 175.027 174.700 -0.017 0.000 1.020 165 T CA -0.510 61.612 62.100 0.037 0.000 0.948 165 T CB -0.137 68.784 68.868 0.088 0.000 0.962 165 T HN 0.204 nan 8.240 nan 0.000 0.465 166 F N 3.820 123.854 119.950 0.142 0.000 2.450 166 F HA 0.318 4.845 4.527 -0.000 0.000 0.339 166 F C -1.451 174.413 175.800 0.106 0.000 1.146 166 F CA -1.966 56.102 58.000 0.113 0.000 1.267 166 F CB -0.000 39.061 39.000 0.101 0.000 1.178 166 F HN 0.345 nan 8.300 nan 0.000 0.585 167 P HA 0.109 nan 4.420 nan 0.000 0.267 167 P C -1.035 176.393 177.300 0.215 0.000 1.200 167 P CA -0.318 62.902 63.100 0.201 0.000 0.772 167 P CB 0.405 32.205 31.700 0.167 0.000 0.855 168 A N 2.528 125.460 122.820 0.187 0.000 2.477 168 A HA 0.349 4.669 4.320 -0.001 0.000 0.246 168 A C -0.089 177.637 177.584 0.236 0.000 1.078 168 A CA -0.152 52.020 52.037 0.224 0.000 0.770 168 A CB -0.156 18.953 19.000 0.181 0.000 1.011 168 A HN 0.370 nan 8.150 nan 0.000 0.494 169 V N 3.645 123.688 119.914 0.214 0.000 2.472 169 V HA 0.313 4.432 4.120 -0.001 0.000 0.290 169 V C 0.254 176.420 176.094 0.120 0.000 1.037 169 V CA -0.622 61.767 62.300 0.148 0.000 0.908 169 V CB 1.476 33.343 31.823 0.074 0.000 0.985 169 V HN 0.794 nan 8.190 nan 0.000 0.454 170 L N 4.641 125.886 121.223 0.036 0.000 2.260 170 L HA 0.403 4.743 4.340 -0.001 0.000 0.289 170 L C 0.342 177.134 176.870 -0.131 0.000 1.057 170 L CA -0.144 54.583 54.840 -0.188 0.000 0.811 170 L CB 1.184 43.117 42.059 -0.211 0.000 1.184 170 L HN 0.800 nan 8.230 nan 0.000 0.429 171 Q N 1.209 120.915 119.800 -0.156 0.000 2.316 171 Q HA 0.106 4.446 4.340 -0.001 0.000 0.215 171 Q C 1.277 177.217 176.000 -0.100 0.000 1.020 171 Q CA 0.043 55.787 55.803 -0.098 0.000 0.970 171 Q CB 1.146 29.835 28.738 -0.082 0.000 1.187 171 Q HN 0.796 nan 8.270 nan 0.000 0.546 172 S N -0.687 114.971 115.700 -0.069 0.000 2.419 172 S HA -0.163 4.307 4.470 -0.001 0.000 0.233 172 S C 1.765 176.321 174.600 -0.073 0.000 1.016 172 S CA 1.315 59.478 58.200 -0.062 0.000 0.974 172 S CB -0.365 62.809 63.200 -0.044 0.000 0.786 172 S HN 0.646 nan 8.310 nan 0.000 0.492 173 S N 0.723 116.376 115.700 -0.078 0.000 2.555 173 S HA 0.344 4.814 4.470 -0.001 0.000 0.230 173 S C 1.669 176.196 174.600 -0.122 0.000 0.978 173 S CA 0.514 58.663 58.200 -0.084 0.000 0.934 173 S CB -0.921 62.239 63.200 -0.067 0.000 0.766 173 S HN 1.512 nan 8.310 nan 0.000 0.533 174 G N -0.026 108.683 108.800 -0.150 0.000 2.143 174 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.249 174 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.249 174 G C -0.310 174.447 174.900 -0.238 0.000 0.981 174 G CA 0.268 45.247 45.100 -0.201 0.000 0.665 174 G HN 0.476 nan 8.290 nan 0.000 0.528 175 L N -0.135 120.965 121.223 -0.205 0.000 2.334 175 L HA 0.745 5.084 4.340 -0.001 0.000 0.276 175 L C 0.317 177.014 176.870 -0.289 0.000 1.014 175 L CA -1.549 53.201 54.840 -0.150 0.000 0.815 175 L CB 1.096 43.112 42.059 -0.072 0.000 1.268 175 L HN 0.131 nan 8.230 nan 0.000 0.428 176 Y N 0.657 120.796 120.300 -0.268 0.000 2.301 176 Y HA 0.550 5.099 4.550 -0.001 0.000 0.328 176 Y C 0.652 176.169 175.900 -0.639 0.000 1.242 176 Y CA 0.190 57.974 58.100 -0.527 0.000 1.323 176 Y CB 1.598 39.553 38.460 -0.842 0.000 1.266 176 Y HN 0.530 nan 8.280 nan 0.000 0.527 177 S N 2.790 118.408 115.700 -0.137 0.000 2.543 177 S HA 0.745 5.215 4.470 -0.001 0.000 0.271 177 S C -1.796 172.906 174.600 0.170 0.000 1.148 177 S CA -0.714 57.507 58.200 0.035 0.000 0.914 177 S CB 0.355 63.583 63.200 0.047 0.000 1.096 177 S HN 0.611 nan 8.310 nan 0.000 0.471 178 L N 1.555 122.943 121.223 0.275 0.000 2.403 178 L HA 0.996 5.335 4.340 -0.001 0.000 0.253 178 L C -0.804 176.208 176.870 0.237 0.000 1.045 178 L CA -0.571 54.424 54.840 0.259 0.000 0.845 178 L CB 1.676 43.920 42.059 0.309 0.000 1.447 178 L HN 0.459 nan 8.230 nan 0.000 0.411 179 S N -0.117 115.740 115.700 0.260 0.000 2.513 179 S HA 0.780 5.250 4.470 -0.001 0.000 0.299 179 S C -0.672 174.179 174.600 0.419 0.000 1.087 179 S CA -0.691 57.680 58.200 0.285 0.000 1.012 179 S CB 1.532 64.850 63.200 0.196 0.000 1.044 179 S HN 0.786 nan 8.310 nan 0.000 0.485 180 S N 1.617 117.542 115.700 0.374 0.000 2.659 180 S HA 0.662 5.131 4.470 -0.001 0.000 0.312 180 S C -0.941 173.959 174.600 0.500 0.000 1.114 180 S CA -0.509 57.944 58.200 0.422 0.000 1.063 180 S CB 0.827 64.243 63.200 0.360 0.000 0.996 180 S HN 0.631 nan 8.310 nan 0.000 0.478 181 V N 5.331 125.475 119.914 0.382 0.000 2.864 181 V HA 0.923 5.043 4.120 -0.001 0.000 0.314 181 V C -0.895 175.193 176.094 -0.009 0.000 1.073 181 V CA -0.401 62.033 62.300 0.224 0.000 0.956 181 V CB 2.100 34.092 31.823 0.281 0.000 1.023 181 V HN 0.710 nan 8.190 nan 0.000 0.435 182 V N 4.706 124.472 119.914 -0.246 0.000 2.888 182 V HA 0.757 4.876 4.120 -0.001 0.000 0.309 182 V C -0.324 175.575 176.094 -0.324 0.000 1.114 182 V CA 0.184 62.240 62.300 -0.407 0.000 0.940 182 V CB 2.744 34.029 31.823 -0.895 0.000 1.021 182 V HN 1.136 nan 8.190 nan 0.000 0.426 183 T N 3.754 118.172 114.554 -0.226 0.000 2.837 183 T HA 0.835 5.185 4.350 -0.001 0.000 0.285 183 T C -0.377 174.197 174.700 -0.209 0.000 0.984 183 T CA -0.189 61.807 62.100 -0.174 0.000 1.049 183 T CB 1.341 70.162 68.868 -0.078 0.000 0.947 183 T HN 1.645 nan 8.240 nan 0.000 0.472 184 V N -1.077 118.720 119.914 -0.195 0.000 3.188 184 V HA 0.790 4.909 4.120 -0.001 0.000 0.305 184 V C -3.208 172.846 176.094 -0.066 0.000 1.232 184 V CA -3.124 59.088 62.300 -0.146 0.000 1.043 184 V CB 1.379 33.056 31.823 -0.244 0.000 1.068 184 V HN 0.668 nan 8.190 nan 0.000 0.439 185 P HA 0.333 nan 4.420 nan 0.000 0.272 185 P C 0.692 178.003 177.300 0.017 0.000 1.223 185 P CA 0.140 63.242 63.100 0.004 0.000 0.784 185 P CB 0.890 32.601 31.700 0.020 0.000 0.923 186 S N 0.942 116.649 115.700 0.012 0.000 2.368 186 S HA -0.134 4.335 4.470 -0.001 0.000 0.224 186 S C 1.818 176.438 174.600 0.033 0.000 1.029 186 S CA 1.803 60.014 58.200 0.018 0.000 0.988 186 S CB -0.842 62.365 63.200 0.011 0.000 0.838 186 S HN 0.682 nan 8.310 nan 0.000 0.462 187 S N 2.081 117.799 115.700 0.030 0.000 2.474 187 S HA -0.066 4.403 4.470 -0.001 0.000 0.235 187 S C 1.848 176.472 174.600 0.041 0.000 0.997 187 S CA 1.023 59.241 58.200 0.030 0.000 0.949 187 S CB -0.572 62.641 63.200 0.021 0.000 0.766 187 S HN 0.597 nan 8.310 nan 0.000 0.517 188 S N 1.357 117.093 115.700 0.060 0.000 2.489 188 S HA 0.199 4.668 4.470 -0.001 0.000 0.228 188 S C 0.666 175.326 174.600 0.100 0.000 0.995 188 S CA -0.289 57.957 58.200 0.077 0.000 0.934 188 S CB -0.830 62.439 63.200 0.116 0.000 0.771 188 S HN 0.500 nan 8.310 nan 0.000 0.522 189 L N 1.883 123.180 121.223 0.123 0.000 2.453 189 L HA 0.436 4.776 4.340 -0.001 0.000 0.272 189 L C 1.730 178.644 176.870 0.073 0.000 1.182 189 L CA 0.684 55.607 54.840 0.139 0.000 0.858 189 L CB 0.164 42.294 42.059 0.117 0.000 1.120 189 L HN 0.501 nan 8.230 nan 0.000 0.474 190 G N 1.562 110.398 108.800 0.061 0.000 2.454 190 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.225 190 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.225 190 G C 0.907 175.808 174.900 0.002 0.000 1.138 190 G CA 0.470 45.588 45.100 0.030 0.000 0.667 190 G HN 0.574 nan 8.290 nan 0.000 0.512 191 T N 1.682 116.232 114.554 -0.007 0.000 2.735 191 T HA 0.179 4.528 4.350 -0.001 0.000 0.256 191 T C 1.120 175.773 174.700 -0.078 0.000 1.042 191 T CA 1.321 63.403 62.100 -0.029 0.000 1.147 191 T CB -0.089 68.768 68.868 -0.018 0.000 0.865 191 T HN 0.392 nan 8.240 nan 0.000 0.421 192 Q N 1.900 121.621 119.800 -0.132 0.000 2.340 192 Q HA 0.287 4.626 4.340 -0.001 0.000 0.249 192 Q C -0.698 175.042 176.000 -0.433 0.000 0.957 192 Q CA 0.440 56.055 55.803 -0.313 0.000 0.882 192 Q CB 1.050 29.519 28.738 -0.450 0.000 1.235 192 Q HN 0.247 nan 8.270 nan 0.000 0.439 193 T N 3.551 117.855 114.554 -0.418 0.000 2.756 193 T HA 0.388 4.737 4.350 -0.001 0.000 0.290 193 T C -0.855 173.654 174.700 -0.320 0.000 0.985 193 T CA -0.343 61.594 62.100 -0.272 0.000 0.955 193 T CB 0.032 68.838 68.868 -0.104 0.000 0.930 193 T HN 0.214 nan 8.240 nan 0.000 0.451 194 Y N 3.904 124.275 120.300 0.118 0.000 2.491 194 Y HA 0.513 5.063 4.550 -0.001 0.000 0.334 194 Y C 0.355 176.424 175.900 0.282 0.000 0.969 194 Y CA -1.745 56.483 58.100 0.214 0.000 1.241 194 Y CB -0.041 38.523 38.460 0.174 0.000 1.105 194 Y HN 0.588 nan 8.280 nan 0.000 0.503 195 I N 1.159 121.946 120.570 0.362 0.000 2.493 195 I HA 0.740 4.910 4.170 -0.001 0.000 0.298 195 I C -0.332 175.825 176.117 0.067 0.000 0.998 195 I CA -1.189 60.227 61.300 0.194 0.000 1.137 195 I CB 1.415 39.462 38.000 0.078 0.000 1.310 195 I HN 0.571 nan 8.210 nan 0.000 0.445 196 c N 4.187 122.621 118.600 -0.277 0.000 2.322 196 c HA 0.663 5.233 4.570 -0.001 0.000 0.324 196 c C -0.582 173.224 174.090 -0.475 0.000 1.284 196 c CA -0.504 55.309 56.329 -0.860 0.000 1.606 196 c CB -0.178 41.421 42.510 -1.519 0.000 2.251 196 c HN 0.869 nan 8.230 nan 0.000 0.502 197 N N 3.397 121.842 118.700 -0.424 0.000 2.589 197 N HA 0.475 5.214 4.740 -0.001 0.000 0.232 197 N C -0.564 174.807 175.510 -0.232 0.000 1.015 197 N CA -0.291 52.614 53.050 -0.241 0.000 0.931 197 N CB 1.483 39.878 38.487 -0.152 0.000 1.150 197 N HN 0.657 nan 8.380 nan 0.000 0.512 198 V N 1.982 121.776 119.914 -0.199 0.000 2.509 198 V HA 0.411 4.531 4.120 -0.001 0.000 0.284 198 V C 0.039 176.061 176.094 -0.119 0.000 1.047 198 V CA -0.630 61.571 62.300 -0.165 0.000 0.952 198 V CB 1.268 32.995 31.823 -0.160 0.000 0.988 198 V HN 0.636 nan 8.190 nan 0.000 0.469 199 N N 2.312 120.948 118.700 -0.107 0.000 2.480 199 N HA 0.261 5.000 4.740 -0.001 0.000 0.289 199 N C -1.403 174.063 175.510 -0.074 0.000 1.073 199 N CA -0.526 52.477 53.050 -0.078 0.000 0.885 199 N CB 1.416 39.856 38.487 -0.078 0.000 1.421 199 N HN 0.861 nan 8.380 nan 0.000 0.503 200 H N 2.479 121.457 119.070 -0.153 0.000 2.691 200 H HA 0.357 4.913 4.556 -0.001 0.000 0.281 200 H C 0.622 175.887 175.328 -0.104 0.000 1.121 200 H CA -0.312 55.633 56.048 -0.171 0.000 1.254 200 H CB 0.866 30.508 29.762 -0.200 0.000 1.390 200 H HN 0.444 nan 8.280 nan 0.000 0.491 201 K N 3.843 124.066 120.400 -0.295 0.000 2.026 201 K HA -0.057 4.263 4.320 -0.001 0.000 0.208 201 K C -0.912 175.590 176.600 -0.163 0.000 1.048 201 K CA 1.406 57.581 56.287 -0.186 0.000 0.929 201 K CB -0.587 31.813 32.500 -0.168 0.000 0.713 201 K HN 0.505 nan 8.250 nan 0.000 0.439 202 P HA -0.048 nan 4.420 nan 0.000 0.242 202 P C 0.061 177.395 177.300 0.058 0.000 1.197 202 P CA 1.081 64.113 63.100 -0.113 0.000 0.765 202 P CB 0.233 31.843 31.700 -0.150 0.000 0.936 203 S N -2.163 113.640 115.700 0.171 0.000 2.952 203 S HA 0.145 4.614 4.470 -0.001 0.000 0.251 203 S C 0.415 175.078 174.600 0.104 0.000 1.021 203 S CA -0.540 57.765 58.200 0.175 0.000 1.067 203 S CB -1.010 62.328 63.200 0.231 0.000 1.002 203 S HN -0.118 nan 8.310 nan 0.000 0.574 204 N N 2.437 121.173 118.700 0.060 0.000 2.708 204 N HA -0.124 4.616 4.740 -0.001 0.000 0.251 204 N C -0.674 174.851 175.510 0.026 0.000 1.017 204 N CA 1.701 54.767 53.050 0.025 0.000 0.742 204 N CB -1.818 36.677 38.487 0.013 0.000 0.943 204 N HN 0.856 nan 8.380 nan 0.000 0.539 205 T N -1.297 113.284 114.554 0.045 0.000 2.743 205 T HA 0.405 4.755 4.350 -0.001 0.000 0.292 205 T C 0.250 174.946 174.700 -0.007 0.000 0.972 205 T CA -0.679 61.430 62.100 0.015 0.000 0.967 205 T CB 2.421 71.293 68.868 0.006 0.000 0.926 205 T HN -0.061 nan 8.240 nan 0.000 0.459 206 K N 3.223 123.609 120.400 -0.024 0.000 2.425 206 K HA 0.535 4.855 4.320 -0.001 0.000 0.259 206 K C -1.224 175.347 176.600 -0.050 0.000 0.978 206 K CA -0.611 55.652 56.287 -0.039 0.000 0.883 206 K CB 2.080 34.560 32.500 -0.034 0.000 1.110 206 K HN 0.493 nan 8.250 nan 0.000 0.436 207 V N 2.690 122.563 119.914 -0.069 0.000 2.540 207 V HA 0.313 4.433 4.120 -0.001 0.000 0.302 207 V C -0.611 175.428 176.094 -0.091 0.000 1.035 207 V CA -0.925 61.329 62.300 -0.078 0.000 0.873 207 V CB 2.055 33.820 31.823 -0.097 0.000 0.992 207 V HN 0.566 nan 8.190 nan 0.000 0.428 208 D N 3.270 123.626 120.400 -0.074 0.000 2.434 208 D HA 0.264 4.903 4.640 -0.001 0.000 0.275 208 D C -0.258 176.007 176.300 -0.059 0.000 1.172 208 D CA -0.494 53.460 54.000 -0.077 0.000 0.916 208 D CB 1.685 42.453 40.800 -0.052 0.000 1.041 208 D HN 0.400 nan 8.370 nan 0.000 0.501 209 K N 1.409 121.763 120.400 -0.078 0.000 2.297 209 K HA 0.137 4.456 4.320 -0.001 0.000 0.286 209 K C 0.038 176.641 176.600 0.005 0.000 1.053 209 K CA -0.532 55.733 56.287 -0.036 0.000 0.940 209 K CB 0.957 33.430 32.500 -0.045 0.000 1.019 209 K HN -0.024 nan 8.250 nan 0.000 0.475 210 K N 3.750 124.176 120.400 0.044 0.000 2.297 210 K HA 0.193 4.513 4.320 -0.001 0.000 0.286 210 K C -1.124 175.556 176.600 0.132 0.000 1.053 210 K CA -0.576 55.766 56.287 0.091 0.000 0.940 210 K CB 0.767 33.309 32.500 0.071 0.000 1.019 210 K HN 0.365 nan 8.250 nan 0.000 0.475 211 V N 5.584 125.624 119.914 0.210 0.000 2.370 211 V HA 0.250 4.369 4.120 -0.001 0.000 0.283 211 V C -0.347 175.876 176.094 0.216 0.000 1.023 211 V CA -0.515 61.924 62.300 0.231 0.000 0.857 211 V CB 1.025 33.049 31.823 0.334 0.000 0.985 211 V HN 0.926 nan 8.190 nan 0.000 0.443 212 E N 5.381 125.675 120.200 0.157 0.000 2.393 212 E HA 0.682 5.032 4.350 -0.001 0.000 0.273 212 E C -3.096 173.567 176.600 0.106 0.000 0.918 212 E CA -2.533 53.948 56.400 0.134 0.000 0.773 212 E CB 2.067 31.827 29.700 0.101 0.000 1.275 212 E HN 0.370 nan 8.360 nan 0.000 0.451 213 P HA 0.100 nan 4.420 nan 0.000 0.276 213 P C -0.887 176.448 177.300 0.057 0.000 1.243 213 P CA -0.287 62.854 63.100 0.069 0.000 0.768 213 P CB 0.560 32.297 31.700 0.061 0.000 0.856 214 K N 2.532 122.963 120.400 0.052 0.000 2.379 214 K HA 0.038 4.358 4.320 -0.001 0.000 0.284 214 K C 1.410 178.031 176.600 0.035 0.000 1.044 214 K CA 0.241 56.555 56.287 0.044 0.000 0.974 214 K CB 0.542 33.067 32.500 0.041 0.000 0.962 214 K HN 0.624 nan 8.250 nan 0.000 0.474 215 S N 3.031 118.751 115.700 0.032 0.000 2.411 215 S HA -0.338 4.132 4.470 -0.001 0.000 0.293 215 S C 1.121 175.735 174.600 0.023 0.000 1.146 215 S CA 1.473 59.688 58.200 0.027 0.000 1.337 215 S CB -1.203 62.011 63.200 0.023 0.000 1.258 215 S HN 0.884 nan 8.310 nan 0.000 0.453 216 C N 0.000 119.312 119.300 0.020 0.000 2.653 216 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 216 C CA 0.000 59.029 59.018 0.017 0.000 1.963 216 C CB 0.000 27.749 27.740 0.015 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568